From 8ef96f6ff8d6163b77d25ecdabde771ff53a9380 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino Date: Wed, 24 Jul 2024 19:05:44 -0400 Subject: [PATCH 01/51] Add new fix --- doc/src/fix_epot_lepton.rst | 139 +++++++++++++++ src/LEPTON/fix_epot_lepton.cpp | 305 +++++++++++++++++++++++++++++++++ src/LEPTON/fix_epot_lepton.h | 58 +++++++ 3 files changed, 502 insertions(+) create mode 100644 doc/src/fix_epot_lepton.rst create mode 100644 src/LEPTON/fix_epot_lepton.cpp create mode 100644 src/LEPTON/fix_epot_lepton.h diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst new file mode 100644 index 0000000000..42b5ae192a --- /dev/null +++ b/doc/src/fix_epot_lepton.rst @@ -0,0 +1,139 @@ +.. index:: fix epot/lepton + +fix epot command +================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID epot/lepton V ... + +* ID, group-ID are documented in :doc:`fix ` command +* style = *epot/lepton* +* V = electric potential (energy/charge units) +* V must be a Lepton expression (see below) +* zero or one keyword/value pair may be appended to args +* keyword = *region* + + .. parsed-literal:: + + *region* value = region-ID + region-ID = ID of region atoms must be in to have effect + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix ex all epot/lepton "-E*x; E = 1" + fix dexx all epot/lepton "-0.5*x^2" + fix yukawa all epot/lepton "A*exp(-B*r)/r; r = abs(sqrt(x^2+y^2+z^2)); A = 1; B = 1" + fix infp all epot/lepton "-abs(x)" + +Description +""""""""""" + +.. versionadded:: 27Jun2024 + +Add an electric potential :math:`V` that applies to a group of charged atoms a force +:math:`\vec{F} = q \vec{E}`, and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot) \nabla \vec{E}` +and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, where :math:`\vec{E} = - \nabla V`. + +The `Lepton library `_, that the +*epot/lepton* fix style interfaces with, evaluates this expression string at +run time to compute the energy, forces, and torques. It creates an analytical +representation of :math:`V` and its first- and second-order derivatives. + +The Lepton expression must be either enclosed in quotes or must not +contain any whitespace so that LAMMPS recognizes it as a single keyword. +More on valid Lepton expressions below. + +---------- + +.. include:: lepton_expression.rst + +---------- + +If the *region* keyword is used, the atom must also be in the specified +geometric :doc:`region ` in order to be affected by the potential. + +---------- + +For dynamics via the "run" command and energy minimization via the "minimize" command, +the energies :math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot{E}` can be optionally +added to the system's potential energy for thermodynamic output (see below). + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. + +The :doc:`fix_modify ` *energy* option is supported by this +fix to add the potential energy inferred by the added force due to the +electric field to the global potential energy of the system as part of +:doc:`thermodynamic output `. The default setting for +this fix is :doc:`fix_modify energy no `. + +The :doc:`fix_modify ` *virial* option is supported by this +fix to add the contribution due to the added forces on atoms to both the +global pressure and per-atom stress of the system via the :doc:`compute +pressure ` and :doc:`compute stress/atom +` commands. The former can be accessed by +:doc:`thermodynamic output `. The default setting for +this fix is :doc:`fix_modify virial no `. + +The :doc:`fix_modify ` *respa* option is supported by this +fix. This allows to set at which level of the :doc:`r-RESPA ` +integrator the fix adding its forces. Default is the outermost level. + +This fix computes a global scalar and a global 3-vector of forces, +which can be accessed by various :doc:`output commands +`. The scalar is the potential energy discussed above. +The vector is the total force added to the group of atoms. The scalar +and vector values calculated by this fix are "extensive". + +This fix cannot be used with the *start/stop* keywords of +the :doc:`run ` command. + +The forces due to this fix are imposed during an energy minimization, +invoked by the :doc:`minimize ` command. You should not +specify force components with a variable that has time-dependence for +use with a minimizer, since the minimizer increments the timestep as +the iteration count during the minimization. + +.. note:: + + If you want the electric potential energy to be included in the + total potential energy of the system (the quantity being minimized), + you MUST enable the :doc:`fix_modify ` *energy* option for this fix. + +.. note:: + + The potential :math:`V` can only depend on the spatial coordinates :math:`x, y, z`. + The potential will not be updated with periodic boundary conditions and the + :doc:`fix deform ` command. + +---------- + +Restrictions +"""""""""""" + +Fix style *epot/lepton* is part of the LEPTON package. It is only +enabled if LAMMPS was built with that package. See the :doc:`Build +package ` page for more info. + + +Related commands +"""""""""""""""" + +:doc:`fix efield ` + +Default +""""""" + +none diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp new file mode 100644 index 0000000000..a88e9d8e4f --- /dev/null +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -0,0 +1,305 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu + Modified from fix_efield +------------------------------------------------------------------------- */ + +#include "fix_epot_lepton.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "input.h" +#include "modify.h" +#include "region.h" +#include "respa.h" +#include "update.h" + +#include "Lepton.h" +#include "lepton_utils.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), + idregion(nullptr), region(nullptr) +{ + if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error); + + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + energy_global_flag = 1; + virial_global_flag = virial_peratom_flag = 1; + respa_level_support = 1; + ilevel_respa = 0; + + // optional region keyword + if (narg > 4) { + if (strcmp(arg[4], "region") == 0) { + if (narg != 6) + utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); + region = domain->get_region_by_id(arg[5]); + if (!region) error->all(FLERR, "Region {} for fix epot/lepton does not exist.", arg[5]); + idregion = utils::strdup(arg[5]); + } + } + + // check validity of lepton expression + // remove whitespace and quotes from expression string and then + // check if the expression can be parsed without error + expr = LeptonUtils::condense(arg[3]); + try { + auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)); + auto phi = parsed.createCompiledExpression(); + } catch (std::exception &e) { + error->all(FLERR, e.what()); + } +} + +/* ---------------------------------------------------------------------- */ + +FixEpotLepton::~FixEpotLepton() +{ + delete[] idregion; +} + +/* ---------------------------------------------------------------------- */ + +int FixEpotLepton::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + mask |= MIN_POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixEpotLepton::init() +{ + if (!atom->q_flag && !atom->mu_flag) error->all(FLERR, "Fix {} requires atom attribute q or mu", style); + if (atom->mu_flag && !atom->torque_flag) error->all(FLERR, "Dipoles must be finite-sized to rotate", style); + + // set index and check validity of region + if (idregion) { + region = domain->get_region_by_id(idregion); + if (!region) error->all(FLERR, "Region {} for fix {} does not exist", idregion, style); + } + + if (utils::strmatch(update->integrate_style, "^respa")) { + ilevel_respa = (dynamic_cast(update->integrate))->nlevels - 1; + if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixEpotLepton::setup(int vflag) +{ + if (utils::strmatch(update->integrate_style, "^respa")) { + auto respa = dynamic_cast(update->integrate); + respa->copy_flevel_f(ilevel_respa); + post_force_respa(vflag, ilevel_respa, 0); + respa->copy_f_flevel(ilevel_respa); + } else { + post_force(vflag); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixEpotLepton::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- + Apply F = qE, + F = - (mu . D) E, + T = mu x E +------------------------------------------------------------------------- */ + +void FixEpotLepton::post_force(int vflag) +{ + double **f = atom->f; + int *mask = atom->mask; + imageint *image = atom->image; + int nlocal = atom->nlocal; + + const double qe2f = force->qe2f; + const double qqr2e = force->qqr2e; + + auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)).optimize(); + auto phi = parsed.createCompiledExpression(); + auto dphi_x = parsed.differentiate("x").createCompiledExpression(); + auto dphi_y = parsed.differentiate("y").createCompiledExpression(); + auto dphi_z = parsed.differentiate("z").createCompiledExpression(); + auto dphi_xx = parsed.differentiate("x").differentiate("x").createCompiledExpression(); + auto dphi_xy = parsed.differentiate("x").differentiate("y").createCompiledExpression(); + auto dphi_xz = parsed.differentiate("x").differentiate("z").createCompiledExpression(); + auto dphi_yy = parsed.differentiate("y").differentiate("y").createCompiledExpression(); + auto dphi_yz = parsed.differentiate("y").differentiate("z").createCompiledExpression(); + auto dphi_zz = parsed.differentiate("z").differentiate("z").createCompiledExpression(); + + std::vector cexprs = {&phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}; + + // virial setup + v_init(vflag); + + // update region if necessary + if (region) region->prematch(); + + // fsum[0] = "potential energy" for added force + // fsum[123] = extra force added to atoms + fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; + force_flag = 0; + + double *q = nullptr; + if (atom->q_flag) q = atom->q; + + double **mu = nullptr, **t = nullptr; + if (atom->mu_flag) {mu = atom->mu; t = atom->torque;} + + double **x = atom->x; + double fx, fy, fz; + double v[6], unwrap[3]; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + domain->unmap(x[i], image[i], unwrap); + + // Substitute x, y, z if they exist + for (auto &cexpr : cexprs) { + try { + (*cexpr).getVariableReference("x") = unwrap[0]; + } + catch (Lepton::Exception &) { + // ignore + } + try { + (*cexpr).getVariableReference("y") = unwrap[1]; + } + catch (Lepton::Exception &) { + // ignore + } + try { + (*cexpr).getVariableReference("z") = unwrap[2]; + } + catch (Lepton::Exception &) { + // ignore + } + } + + // charges + // force = q E, potential energy = q phi + if (atom->q_flag) { + fx = - qe2f * q[i] * dphi_x.evaluate(); + fy = - qe2f * q[i] * dphi_y.evaluate(); + fz = - qe2f * q[i] * dphi_z.evaluate(); + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + + fsum[0] += qqr2e * q[i] * phi.evaluate(); + fsum[1] += fx; + fsum[2] += fy; + fsum[3] += fz; + if (evflag) { + v[0] = fx * unwrap[0]; + v[1] = fy * unwrap[1]; + v[2] = fz * unwrap[2]; + v[3] = fx * unwrap[1]; + v[4] = fx * unwrap[2]; + v[5] = fy * unwrap[2]; + v_tally(i, v); + } + } + + // dipoles + // force = (mu dot D) E, torque = mu cross E, potential energy = - mu dot E + if (atom->mu_flag) { + double tx, ty, tz; + auto ex = - dphi_x.evaluate(); + auto ey = - dphi_y.evaluate(); + auto ez = - dphi_z.evaluate(); + tx = ez * mu[i][1] - ey * mu[i][2]; + ty = ex * mu[i][2] - ez * mu[i][0]; + tz = ey * mu[i][0] - ex * mu[i][1]; + t[i][0] += qqr2e * tx; + t[i][1] += qqr2e * ty; + t[i][2] += qqr2e * tz; + fsum[0] -= qqr2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); + + fx = - qe2f * ( mu[i][0] * dphi_xx.evaluate() + mu[i][1] * dphi_xy.evaluate() + mu[i][2] * dphi_xz.evaluate() ); + fy = - qe2f * ( mu[i][0] * dphi_xy.evaluate() + mu[i][1] * dphi_yy.evaluate() + mu[i][2] * dphi_yz.evaluate() ); + fz = - qe2f * ( mu[i][0] * dphi_xz.evaluate() + mu[i][1] * dphi_yz.evaluate() + mu[i][2] * dphi_zz.evaluate() ); + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + + fsum[1] += fx; + fsum[2] += fy; + fsum[3] += fz; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixEpotLepton::post_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == ilevel_respa) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixEpotLepton::min_post_force(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- + return energy added by fix +------------------------------------------------------------------------- */ + +double FixEpotLepton::compute_scalar() +{ + if (force_flag == 0) { + MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world); + force_flag = 1; + } + return fsum_all[0]; +} + +/* ---------------------------------------------------------------------- + return total extra force due to fix +------------------------------------------------------------------------- */ + +double FixEpotLepton::compute_vector(int n) +{ + if (force_flag == 0) { + MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world); + force_flag = 1; + } + return fsum_all[n + 1]; +} diff --git a/src/LEPTON/fix_epot_lepton.h b/src/LEPTON/fix_epot_lepton.h new file mode 100644 index 0000000000..a9adb97b82 --- /dev/null +++ b/src/LEPTON/fix_epot_lepton.h @@ -0,0 +1,58 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu +Modified from fix_efield +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(epot/lepton,FixEpotLepton); +// clang-format on +#else + +#ifndef LMP_FIX_EPOT_LEPTON_H +#define LMP_FIX_EPOT_LEPTON_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixEpotLepton : public Fix { + + public: + FixEpotLepton(class LAMMPS *, int, char **); + ~FixEpotLepton() override; + int setmask() override; + void init() override; + void setup(int) override; + void min_setup(int) override; + void post_force(int) override; + void post_force_respa(int, int, int) override; + void min_post_force(int) override; + double compute_scalar() override; + double compute_vector(int) override; + + protected: + char *idregion; + class Region *region; + int ilevel_respa; + std::string expr; + + int force_flag; + double fsum[4], fsum_all[4]; +}; +} // namespace LAMMPS_NS +#endif +#endif From fa2db39c55ea3a508b6a030694c5d13d223ea725 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino Date: Wed, 24 Jul 2024 19:43:18 -0400 Subject: [PATCH 02/51] Edit docs --- doc/src/Commands_fix.rst | 1 + doc/src/fix.rst | 1 + doc/src/fix_epot_lepton.rst | 31 ++++++++++++++++--------------- 3 files changed, 18 insertions(+), 15 deletions(-) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 4350a98b31..6aadf34cd7 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -83,6 +83,7 @@ OPT. * :doc:`eos/cv ` * :doc:`eos/table ` * :doc:`eos/table/rx (k) ` + * :doc:`epot/lepton ` * :doc:`evaporate ` * :doc:`external ` * :doc:`ffl ` diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 4919c226fd..4f4564719b 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -248,6 +248,7 @@ accelerated styles exist. * :doc:`eos/cv ` - applies a mesoparticle equation of state to relate the particle internal energy to the particle internal temperature * :doc:`eos/table ` - applies a tabulated mesoparticle equation of state to relate the particle internal energy to the particle internal temperature * :doc:`eos/table/rx ` - applies a tabulated mesoparticle equation of state to relate the concentration-dependent particle internal energy to the particle internal temperature +* :doc:`epot/lepton ` - apply electric potential on system using Lepton expression * :doc:`evaporate ` - remove atoms from simulation periodically * :doc:`external ` - callback to an external driver program * :doc:`ffl ` - apply a Fast-Forward Langevin equation thermostat diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst index 42b5ae192a..689248033f 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_epot_lepton.rst @@ -1,6 +1,6 @@ .. index:: fix epot/lepton -fix epot command +fix epot/lepton command ================== Syntax @@ -27,18 +27,21 @@ Examples .. code-block:: LAMMPS - fix ex all epot/lepton "-E*x; E = 1" + fix ex all epot/lepton "-E*x; E=1" fix dexx all epot/lepton "-0.5*x^2" - fix yukawa all epot/lepton "A*exp(-B*r)/r; r = abs(sqrt(x^2+y^2+z^2)); A = 1; B = 1" + fix yukawa all epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" fix infp all epot/lepton "-abs(x)" + variable th equal 2*PI*ramp(0,1) + fix erot all epot/lepton "-(x*cos(v_th)+y*sin(v_th))" + Description """"""""""" .. versionadded:: 27Jun2024 Add an electric potential :math:`V` that applies to a group of charged atoms a force -:math:`\vec{F} = q \vec{E}`, and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot) \nabla \vec{E}` +:math:`\vec{F} = q \vec{E}` and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, where :math:`\vec{E} = - \nabla V`. The `Lepton library `_, that the @@ -62,7 +65,7 @@ geometric :doc:`region ` in order to be affected by the potential. ---------- For dynamics via the "run" command and energy minimization via the "minimize" command, -the energies :math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot{E}` can be optionally +the energies :math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}` can be optionally added to the system's potential energy for thermodynamic output (see below). ---------- @@ -74,16 +77,15 @@ No information about this fix is written to :doc:`binary restart files `. The :doc:`fix_modify ` *energy* option is supported by this -fix to add the potential energy inferred by the added force due to the -electric field to the global potential energy of the system as part of -:doc:`thermodynamic output `. The default setting for -this fix is :doc:`fix_modify energy no `. +fix to add the potential energy defined above to the global potential energy +of the system as part of :doc:`thermodynamic output `. +The default setting for this fix is :doc:`fix_modify energy no `. The :doc:`fix_modify ` *virial* option is supported by this -fix to add the contribution due to the added forces on atoms to both the -global pressure and per-atom stress of the system via the :doc:`compute -pressure ` and :doc:`compute stress/atom -` commands. The former can be accessed by +fix to add the contribution due to the added forces on point-charges +to both the global pressure and per-atom stress of the system via the +:doc:`compute pressure ` and :doc:`compute stress/atom +` commands. The former can be accessed by :doc:`thermodynamic output `. The default setting for this fix is :doc:`fix_modify virial no `. @@ -115,8 +117,7 @@ the iteration count during the minimization. .. note:: The potential :math:`V` can only depend on the spatial coordinates :math:`x, y, z`. - The potential will not be updated with periodic boundary conditions and the - :doc:`fix deform ` command. + It will not be updated with periodic boundary conditions and the :doc:`fix deform ` command. ---------- From c75b9a929c1b62126c3ba71ed68425a89ca532a7 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino Date: Wed, 24 Jul 2024 20:35:12 -0400 Subject: [PATCH 03/51] Fix typo --- src/LEPTON/fix_epot_lepton.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index a88e9d8e4f..b716f3f646 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -132,7 +132,7 @@ void FixEpotLepton::min_setup(int vflag) /* ---------------------------------------------------------------------- Apply F = qE, - F = - (mu . D) E, + F = (mu . D) E, T = mu x E ------------------------------------------------------------------------- */ From f2b778aa5eb395c9d19a34ae7b6cc035fc2f1ee2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Jul 2024 05:09:59 -0400 Subject: [PATCH 04/51] add new fix to .gitignore --- src/.gitignore | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 5b13a7d55a..d3daca74c1 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -95,6 +95,8 @@ /angle_lepton.h /dihedral_lepton.cpp /dihedral_lepton.h +/fix_epot_lepton.cpp +/fix_epot_lepton.h /fix_wall_lepton.cpp /fix_wall_lepton.h /lepton_utils.cpp From 339911eeed74c20fd660a26ed15810ba4674230b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Jul 2024 05:11:14 -0400 Subject: [PATCH 05/51] whitespace --- doc/src/fix_epot_lepton.rst | 28 ++++++++++++++-------------- src/LEPTON/fix_epot_lepton.cpp | 26 +++++++++++++------------- 2 files changed, 27 insertions(+), 27 deletions(-) diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst index 689248033f..8aee9a0a62 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_epot_lepton.rst @@ -51,7 +51,7 @@ representation of :math:`V` and its first- and second-order derivatives. The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS recognizes it as a single keyword. -More on valid Lepton expressions below. +More on valid Lepton expressions below. ---------- @@ -59,14 +59,14 @@ More on valid Lepton expressions below. ---------- -If the *region* keyword is used, the atom must also be in the specified +If the *region* keyword is used, the atom must also be in the specified geometric :doc:`region ` in order to be affected by the potential. ---------- -For dynamics via the "run" command and energy minimization via the "minimize" command, -the energies :math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}` can be optionally -added to the system's potential energy for thermodynamic output (see below). +For dynamics via the "run" command and energy minimization via the "minimize" command, +the energies :math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}` can be optionally +added to the system's potential energy for thermodynamic output (see below). ---------- @@ -77,13 +77,13 @@ No information about this fix is written to :doc:`binary restart files `. The :doc:`fix_modify ` *energy* option is supported by this -fix to add the potential energy defined above to the global potential energy -of the system as part of :doc:`thermodynamic output `. -The default setting for this fix is :doc:`fix_modify energy no `. +fix to add the potential energy defined above to the global potential energy +of the system as part of :doc:`thermodynamic output `. +The default setting for this fix is :doc:`fix_modify energy no `. The :doc:`fix_modify ` *virial* option is supported by this -fix to add the contribution due to the added forces on point-charges -to both the global pressure and per-atom stress of the system via the +fix to add the contribution due to the added forces on point-charges +to both the global pressure and per-atom stress of the system via the :doc:`compute pressure ` and :doc:`compute stress/atom ` commands. The former can be accessed by :doc:`thermodynamic output `. The default setting for @@ -110,15 +110,15 @@ the iteration count during the minimization. .. note:: - If you want the electric potential energy to be included in the - total potential energy of the system (the quantity being minimized), + If you want the electric potential energy to be included in the + total potential energy of the system (the quantity being minimized), you MUST enable the :doc:`fix_modify ` *energy* option for this fix. .. note:: The potential :math:`V` can only depend on the spatial coordinates :math:`x, y, z`. - It will not be updated with periodic boundary conditions and the :doc:`fix deform ` command. - + It will not be updated with periodic boundary conditions and the :doc:`fix deform ` command. + ---------- Restrictions diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index b716f3f646..805414ebbe 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -36,11 +36,11 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), +FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) { if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error); - + scalar_flag = 1; global_freq = 1; extscalar = 1; @@ -132,8 +132,8 @@ void FixEpotLepton::min_setup(int vflag) /* ---------------------------------------------------------------------- Apply F = qE, - F = (mu . D) E, - T = mu x E + F = (mu . D) E, + T = mu x E ------------------------------------------------------------------------- */ void FixEpotLepton::post_force(int vflag) @@ -158,8 +158,8 @@ void FixEpotLepton::post_force(int vflag) auto dphi_yz = parsed.differentiate("y").differentiate("z").createCompiledExpression(); auto dphi_zz = parsed.differentiate("z").differentiate("z").createCompiledExpression(); - std::vector cexprs = {&phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}; - + std::vector cexprs = {&phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}; + // virial setup v_init(vflag); @@ -173,7 +173,7 @@ void FixEpotLepton::post_force(int vflag) double *q = nullptr; if (atom->q_flag) q = atom->q; - + double **mu = nullptr, **t = nullptr; if (atom->mu_flag) {mu = atom->mu; t = atom->torque;} @@ -185,22 +185,22 @@ void FixEpotLepton::post_force(int vflag) if (mask[i] & groupbit) { if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; domain->unmap(x[i], image[i], unwrap); - - // Substitute x, y, z if they exist + + // Substitute x, y, z if they exist for (auto &cexpr : cexprs) { - try { + try { (*cexpr).getVariableReference("x") = unwrap[0]; } catch (Lepton::Exception &) { // ignore } - try { + try { (*cexpr).getVariableReference("y") = unwrap[1]; } catch (Lepton::Exception &) { // ignore } - try { + try { (*cexpr).getVariableReference("z") = unwrap[2]; } catch (Lepton::Exception &) { @@ -251,7 +251,7 @@ void FixEpotLepton::post_force(int vflag) fx = - qe2f * ( mu[i][0] * dphi_xx.evaluate() + mu[i][1] * dphi_xy.evaluate() + mu[i][2] * dphi_xz.evaluate() ); fy = - qe2f * ( mu[i][0] * dphi_xy.evaluate() + mu[i][1] * dphi_yy.evaluate() + mu[i][2] * dphi_yz.evaluate() ); fz = - qe2f * ( mu[i][0] * dphi_xz.evaluate() + mu[i][1] * dphi_yz.evaluate() + mu[i][2] * dphi_zz.evaluate() ); - + f[i][0] += fx; f[i][1] += fy; f[i][2] += fz; From 2251ac91272a2456c834fc557f1e323cc9276ffb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Jul 2024 05:12:11 -0400 Subject: [PATCH 06/51] apply clang-format --- src/LEPTON/fix_epot_lepton.cpp | 54 +++++++++++++++++++--------------- 1 file changed, 31 insertions(+), 23 deletions(-) diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index 805414ebbe..59ab674aa2 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -36,8 +36,8 @@ using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - idregion(nullptr), region(nullptr) +FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) { if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error); @@ -52,8 +52,7 @@ FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, // optional region keyword if (narg > 4) { if (strcmp(arg[4], "region") == 0) { - if (narg != 6) - utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); + if (narg != 6) utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); region = domain->get_region_by_id(arg[5]); if (!region) error->all(FLERR, "Region {} for fix epot/lepton does not exist.", arg[5]); idregion = utils::strdup(arg[5]); @@ -94,8 +93,10 @@ int FixEpotLepton::setmask() void FixEpotLepton::init() { - if (!atom->q_flag && !atom->mu_flag) error->all(FLERR, "Fix {} requires atom attribute q or mu", style); - if (atom->mu_flag && !atom->torque_flag) error->all(FLERR, "Dipoles must be finite-sized to rotate", style); + if (!atom->q_flag && !atom->mu_flag) + error->all(FLERR, "Fix {} requires atom attribute q or mu", style); + if (atom->mu_flag && !atom->torque_flag) + error->all(FLERR, "Dipoles must be finite-sized to rotate", style); // set index and check validity of region if (idregion) { @@ -158,7 +159,8 @@ void FixEpotLepton::post_force(int vflag) auto dphi_yz = parsed.differentiate("y").differentiate("z").createCompiledExpression(); auto dphi_zz = parsed.differentiate("z").differentiate("z").createCompiledExpression(); - std::vector cexprs = {&phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}; + std::vector cexprs = { + &phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}; // virial setup v_init(vflag); @@ -175,7 +177,10 @@ void FixEpotLepton::post_force(int vflag) if (atom->q_flag) q = atom->q; double **mu = nullptr, **t = nullptr; - if (atom->mu_flag) {mu = atom->mu; t = atom->torque;} + if (atom->mu_flag) { + mu = atom->mu; + t = atom->torque; + } double **x = atom->x; double fx, fy, fz; @@ -190,20 +195,17 @@ void FixEpotLepton::post_force(int vflag) for (auto &cexpr : cexprs) { try { (*cexpr).getVariableReference("x") = unwrap[0]; - } - catch (Lepton::Exception &) { + } catch (Lepton::Exception &) { // ignore } try { (*cexpr).getVariableReference("y") = unwrap[1]; - } - catch (Lepton::Exception &) { + } catch (Lepton::Exception &) { // ignore } try { (*cexpr).getVariableReference("z") = unwrap[2]; - } - catch (Lepton::Exception &) { + } catch (Lepton::Exception &) { // ignore } } @@ -211,9 +213,9 @@ void FixEpotLepton::post_force(int vflag) // charges // force = q E, potential energy = q phi if (atom->q_flag) { - fx = - qe2f * q[i] * dphi_x.evaluate(); - fy = - qe2f * q[i] * dphi_y.evaluate(); - fz = - qe2f * q[i] * dphi_z.evaluate(); + fx = -qe2f * q[i] * dphi_x.evaluate(); + fy = -qe2f * q[i] * dphi_y.evaluate(); + fz = -qe2f * q[i] * dphi_z.evaluate(); f[i][0] += fx; f[i][1] += fy; f[i][2] += fz; @@ -237,9 +239,9 @@ void FixEpotLepton::post_force(int vflag) // force = (mu dot D) E, torque = mu cross E, potential energy = - mu dot E if (atom->mu_flag) { double tx, ty, tz; - auto ex = - dphi_x.evaluate(); - auto ey = - dphi_y.evaluate(); - auto ez = - dphi_z.evaluate(); + auto ex = -dphi_x.evaluate(); + auto ey = -dphi_y.evaluate(); + auto ez = -dphi_z.evaluate(); tx = ez * mu[i][1] - ey * mu[i][2]; ty = ex * mu[i][2] - ez * mu[i][0]; tz = ey * mu[i][0] - ex * mu[i][1]; @@ -248,9 +250,15 @@ void FixEpotLepton::post_force(int vflag) t[i][2] += qqr2e * tz; fsum[0] -= qqr2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - fx = - qe2f * ( mu[i][0] * dphi_xx.evaluate() + mu[i][1] * dphi_xy.evaluate() + mu[i][2] * dphi_xz.evaluate() ); - fy = - qe2f * ( mu[i][0] * dphi_xy.evaluate() + mu[i][1] * dphi_yy.evaluate() + mu[i][2] * dphi_yz.evaluate() ); - fz = - qe2f * ( mu[i][0] * dphi_xz.evaluate() + mu[i][1] * dphi_yz.evaluate() + mu[i][2] * dphi_zz.evaluate() ); + fx = -qe2f * + (mu[i][0] * dphi_xx.evaluate() + mu[i][1] * dphi_xy.evaluate() + + mu[i][2] * dphi_xz.evaluate()); + fy = -qe2f * + (mu[i][0] * dphi_xy.evaluate() + mu[i][1] * dphi_yy.evaluate() + + mu[i][2] * dphi_yz.evaluate()); + fz = -qe2f * + (mu[i][0] * dphi_xz.evaluate() + mu[i][1] * dphi_yz.evaluate() + + mu[i][2] * dphi_zz.evaluate()); f[i][0] += fx; f[i][1] += fy; From 4af280c9f0dbcf108bca4e6b8a3769e5c238ca3f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Jul 2024 05:14:46 -0400 Subject: [PATCH 07/51] small fixups --- doc/src/fix_epot_lepton.rst | 2 +- doc/utils/sphinx-config/false_positives.txt | 1 + src/LEPTON/fix_epot_lepton.cpp | 1 + 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst index 8aee9a0a62..15fd9896da 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_epot_lepton.rst @@ -1,7 +1,7 @@ .. index:: fix epot/lepton fix epot/lepton command -================== +======================= Syntax """""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index d18ab66181..d78054910f 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1017,6 +1017,7 @@ eos epair epcc epl +epot Epp Epq eps diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index 59ab674aa2..799d6aeb7f 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -17,6 +17,7 @@ ------------------------------------------------------------------------- */ #include "fix_epot_lepton.h" + #include "atom.h" #include "comm.h" #include "domain.h" From 5d418e90a5e928a8c5c10493d9545aaec0277f81 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Jul 2024 05:16:24 -0400 Subject: [PATCH 08/51] version is still TBD --- doc/src/fix_epot_lepton.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst index 15fd9896da..d19294b9fe 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_epot_lepton.rst @@ -38,7 +38,7 @@ Examples Description """"""""""" -.. versionadded:: 27Jun2024 +.. versionadded:: TBD Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}` and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` From c25f9032ad395edca8a347e4f433cf60f0939bd8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 25 Jul 2024 05:24:40 -0400 Subject: [PATCH 09/51] add unit test inputs for fix epot/lepton --- .../tests/fix-timestep-epot_lepton.yaml | 77 +++++++++++++++++++ .../fix-timestep-epot_lepton_region.yaml | 77 +++++++++++++++++++ 2 files changed, 154 insertions(+) create mode 100644 unittest/force-styles/tests/fix-timestep-epot_lepton.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml diff --git a/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml b/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml new file mode 100644 index 0000000000..f0e6edd0a0 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 27 Jun 2024 +date_generated: Thu Jul 25 05:23:13 2024 +epsilon: 2e-13 +skip_tests: +prerequisites: ! | + atom full + fix efield +pre_commands: ! "" +post_commands: ! | + region half block 0 EDGE EDGE EDGE EDGE EDGE + fix move all nve + fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" +input_file: in.fourmol +natoms: 29 +global_scalar: 24.053820836170253 +run_pos: ! |2 + 1 -2.7045174040786113e-01 2.4911873718363386e+00 -1.6695654631491835e-01 + 2 3.1004221019407835e-01 2.9612623619618166e+00 -8.5467074498303619e-01 + 3 -7.0398277208953364e-01 1.2305442007296870e+00 -6.2777337959095758e-01 + 4 -1.5818277418447926e+00 1.4837528245352911e+00 -1.2538808796681880e+00 + 5 -9.0729118448236790e-01 9.2661863916543652e-01 3.9958383542336978e-01 + 6 2.4837968642651539e-01 2.8318965710323424e-01 -1.2316675533799510e+00 + 7 3.4143233737928985e-01 -2.2652080889821399e-02 -2.5292246648830696e+00 + 8 1.1742106633496632e+00 -4.8857819177533296e-01 -6.3774855832878818e-01 + 9 1.3804619006746952e+00 -2.5282186304504617e-01 2.8361638661486044e-01 + 10 2.0510714422715428e+00 -1.4603992238436605e+00 -9.8323613298241641e-01 + 11 1.7878067664442001e+00 -1.9921902225913919e+00 -1.8890639278278800e+00 + 12 3.0062962291402449e+00 -4.9013271581056822e-01 -1.6231874104184338e+00 + 13 4.0515414154880354e+00 -8.9202039400328714e-01 -1.6400010189207204e+00 + 14 2.6066986955414859e+00 -4.1789289874186603e-01 -2.6634027530740045e+00 + 15 2.9695346087268195e+00 5.5422728642528218e-01 -1.2342046800948778e+00 + 16 2.6747089246970055e+00 -2.4124172919180635e+00 -2.3435358040545039e-02 + 17 2.2153515161424591e+00 -2.0897925974376559e+00 1.1963115055447653e+00 + 18 2.1369701703995672e+00 3.0158507413483879e+00 -3.5179348337128169e+00 + 19 1.5355837136075503e+00 2.6255292355356850e+00 -4.2353987779858899e+00 + 20 2.7727573005675157e+00 3.6923910449606199e+00 -3.9330842459130921e+00 + 21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00 + 22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00 + 23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00 + 24 2.0689243582420707e+00 3.1513346907257525e+00 3.1550389754825381e+00 + 25 1.3045351331495809e+00 3.2665125705836533e+00 2.5111855257438469e+00 + 26 2.5809237402711407e+00 4.0117602605482343e+00 3.2212060529090203e+00 + 27 -1.9611343130355228e+00 -4.3563411931353464e+00 2.1098293115521636e+00 + 28 -2.7473562684513140e+00 -4.0200819932378886e+00 1.5830052163433823e+00 + 29 -1.3126000191359133e+00 -3.5962518039481126e+00 2.2746342468736911e+00 +run_vel: ! |2 + 1 8.1748902719248895e-03 1.6488825063890555e-02 4.7920575746796803e-03 + 2 5.4511084007743318e-03 5.2051261388670498e-03 -1.4434422725438370e-03 + 3 -8.2274804663814219e-03 -1.2934351097927732e-02 -4.0974640813287184e-03 + 4 -3.7810439919825625e-03 -6.5599673887508873e-03 -1.1281975069807595e-03 + 5 -1.1114610957297140e-02 -9.7941960094448405e-03 -2.8000606969231651e-03 + 6 -3.9614471141667384e-02 4.6885125158393097e-02 3.6916688468892268e-02 + 7 9.0823633550694307e-04 -1.0137209973964618e-02 -5.1576821598862101e-02 + 8 7.7662077312228937e-03 -3.3034358179113549e-03 3.4641870510036560e-02 + 9 1.9711566942801151e-03 3.6632927647716452e-03 1.5119486507285342e-02 + 10 2.9189761590759169e-02 -2.9234948386605512e-02 -1.5014329233453094e-02 + 11 -4.7800378310285741e-03 -3.7519133265433713e-03 -2.3499734597008941e-03 + 12 2.2651912734175032e-03 -3.4688766322378106e-04 -3.0617028612628929e-03 + 13 2.7541524307768692e-03 5.8168212242409026e-03 -7.9509320189794788e-04 + 14 3.5269195768251409e-03 -5.7943367272026312e-03 -3.9501557653067150e-03 + 15 -1.8489707819649144e-03 -5.8542853523402688e-03 6.2913780244787517e-03 + 16 1.8687298458400135e-02 -1.3267695591612149e-02 -4.5638131306342533e-02 + 17 -1.2902476276599238e-02 9.7586450769834993e-03 3.7292773489970149e-02 + 18 -8.0065797284243809e-04 -8.6270476160336701e-04 -1.4483040521307380e-03 + 19 1.2452390811276265e-03 -2.5061097157054544e-03 7.2998631050251199e-03 + 20 3.5930060220586732e-03 3.6938860299406654e-03 3.2322732694668697e-03 + 21 -1.4689220345082588e-03 -2.7352130061578030e-04 7.0581623990333337e-04 + 22 -7.0694199253619090e-03 -4.2577148926459460e-03 2.8079117595322244e-04 + 23 6.0446963119181341e-03 -1.4000131615895693e-03 2.5819754845648850e-03 + 24 3.1926367864219455e-04 -9.9445665025542493e-04 1.4999996888246658e-04 + 25 1.3789754587624503e-04 -4.4335894897561037e-03 -8.1808136628206090e-04 + 26 2.0485904035354775e-03 2.7813358632583834e-03 4.3245727149805969e-03 + 27 4.5604120337294426e-04 -1.0305523013893942e-03 2.1188058337867958e-04 + 28 -6.2544520861285771e-03 1.4127711177082084e-03 -1.8429821885090839e-03 + 29 6.4110631550796319e-04 3.1273432723457764e-03 3.7253671103666878e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml b/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml new file mode 100644 index 0000000000..2da5b66e2e --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 27 Jun 2024 +date_generated: Thu Jul 25 05:23:14 2024 +epsilon: 2e-13 +skip_tests: +prerequisites: ! | + atom full + fix efield +pre_commands: ! "" +post_commands: ! | + region half block 0 EDGE EDGE EDGE EDGE EDGE + fix move all nve + fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" region half +input_file: in.fourmol +natoms: 29 +global_scalar: 23.362354499296277 +run_pos: ! |2 + 1 -2.7045550227503484e-01 2.4912161552650542e+00 -1.6695870672991683e-01 + 2 3.1004259198805995e-01 2.9612627263370541e+00 -8.5467109039916112e-01 + 3 -7.0398509489328243e-01 1.2305505728672561e+00 -6.2777617667397034e-01 + 4 -1.5818160259170788e+00 1.4837409852928742e+00 -1.2538708748776086e+00 + 5 -9.0719735527200218e-01 9.2652068440082169e-01 3.9954204708150570e-01 + 6 2.4837966543189102e-01 2.8318973351568738e-01 -1.2316676191454061e+00 + 7 3.4143233915513954e-01 -2.2652082568946554e-02 -2.5292246658165061e+00 + 8 1.1742106609334979e+00 -4.8857818923052260e-01 -6.3774855737315483e-01 + 9 1.3804619006758012e+00 -2.5282186302388332e-01 2.8361638664582128e-01 + 10 2.0510714422251031e+00 -1.4603992237831411e+00 -9.8323613295984091e-01 + 11 1.7878067664437562e+00 -1.9921902225910537e+00 -1.8890639278278771e+00 + 12 3.0062962291411979e+00 -4.9013271581129958e-01 -1.6231874104189474e+00 + 13 4.0515414154880700e+00 -8.9202039400332667e-01 -1.6400010189207255e+00 + 14 2.6066986955415903e+00 -4.1789289874193392e-01 -2.6634027530740991e+00 + 15 2.9695346087273786e+00 5.5422728642511987e-01 -1.2342046800950848e+00 + 16 2.6747089246973057e+00 -2.4124172919184503e+00 -2.3435358040670606e-02 + 17 2.2153515161430364e+00 -2.0897925974384783e+00 1.1963115055450686e+00 + 18 2.1369701703991302e+00 3.0158507413490390e+00 -3.5179348337124896e+00 + 19 1.5355837136075265e+00 2.6255292355357338e+00 -4.2353987779858606e+00 + 20 2.7727573005674877e+00 3.6923910449606310e+00 -3.9330842459130633e+00 + 21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00 + 22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00 + 23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00 + 24 2.0689243582419663e+00 3.1513346907264923e+00 3.1550389754824169e+00 + 25 1.3045351331492137e+00 3.2665125705841698e+00 2.5111855257432798e+00 + 26 2.5809237402711096e+00 4.0117602605482601e+00 3.2212060529089785e+00 + 27 -1.9611343130355403e+00 -4.3563411931354130e+00 2.1098293115521884e+00 + 28 -2.7473562684513166e+00 -4.0200819932378939e+00 1.5830052163433843e+00 + 29 -1.3126000191359157e+00 -3.5962518039481259e+00 2.2746342468736964e+00 +run_vel: ! |2 + 1 8.1707610252536762e-03 1.6516729522797459e-02 4.7898444127747793e-03 + 2 5.4518750405498674e-03 5.2058557730251687e-03 -1.4441331386370641e-03 + 3 -8.2289377254294322e-03 -1.2927459179389453e-02 -4.1002423460516626e-03 + 4 -3.7700883579582412e-03 -6.5718761179186279e-03 -1.1180449896675260e-03 + 5 -1.1021377362739846e-02 -9.8914014766124762e-03 -2.8411972311159365e-03 + 6 -3.9614514600574871e-02 4.6885283311817079e-02 3.6916556408268048e-02 + 7 9.0823995329068752e-04 -1.0137213428025349e-02 -5.1576824114592634e-02 + 8 7.7662014866174776e-03 -3.3034295723750589e-03 3.4641871541434638e-02 + 9 1.9711566911953310e-03 3.6632928332818136e-03 1.5119486593282045e-02 + 10 2.9189761435066477e-02 -2.9234948184549876e-02 -1.5014329155936850e-02 + 11 -4.7800378317950521e-03 -3.7519133256272356e-03 -2.3499734593625606e-03 + 12 2.2651912749160931e-03 -3.4688766464208300e-04 -3.0617028620660344e-03 + 13 2.7541524308356854e-03 5.8168212241007178e-03 -7.9509320188147147e-04 + 14 3.5269195770455336e-03 -5.7943367273509527e-03 -3.9501557655038776e-03 + 15 -1.8489707807796338e-03 -5.8542853526596435e-03 6.2913780240085072e-03 + 16 1.8687298458816809e-02 -1.3267695592172753e-02 -4.5638131306663686e-02 + 17 -1.2902476275417624e-02 9.7586450753110940e-03 3.7292773490567067e-02 + 18 -8.0065797374504898e-04 -8.6270476028742454e-04 -1.4483040514595652e-03 + 19 1.2452390810788788e-03 -2.5061097156065682e-03 7.2998631050903854e-03 + 20 3.5930060220034791e-03 3.6938860299639783e-03 3.2322732695251408e-03 + 21 -1.4689220345081530e-03 -2.7352130061585414e-04 7.0581623990322755e-04 + 22 -7.0694199253619021e-03 -4.2577148926459503e-03 2.8079117595321425e-04 + 23 6.0446963119181419e-03 -1.4000131615895712e-03 2.5819754845648798e-03 + 24 3.1926367843162763e-04 -9.9445664874966543e-04 1.4999996864545090e-04 + 25 1.3789754514824566e-04 -4.4335894886887352e-03 -8.1808136740210897e-04 + 26 2.0485904034778955e-03 2.7813358633230435e-03 4.3245727148973397e-03 + 27 4.5604120333659156e-04 -1.0305523015253445e-03 2.1188058342984497e-04 + 28 -6.2544520861335402e-03 1.4127711176935673e-03 -1.8429821885043371e-03 + 29 6.4110631550259628e-04 3.1273432723195943e-03 3.7253671103774067e-03 +... From 282183dc578b062f4646da670e402649b88ffc22 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Thu, 25 Jul 2024 17:52:24 -0400 Subject: [PATCH 10/51] Update fix_epot_lepton.cpp Add flags for .getVariableReference() Add initialization in constructor --- src/LEPTON/fix_epot_lepton.cpp | 88 ++++++++++++++++++---------------- 1 file changed, 48 insertions(+), 40 deletions(-) diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index 799d6aeb7f..1f5d48ef54 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -70,6 +70,9 @@ FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : } catch (std::exception &e) { error->all(FLERR, e.what()); } + + force_flag = 0; + fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; } /* ---------------------------------------------------------------------- */ @@ -141,6 +144,9 @@ void FixEpotLepton::min_setup(int vflag) void FixEpotLepton::post_force(int vflag) { double **f = atom->f; + double **x = atom->x; + double *q = nullptr; + double **mu = nullptr, **t = nullptr; int *mask = atom->mask; imageint *image = atom->image; int nlocal = atom->nlocal; @@ -149,20 +155,44 @@ void FixEpotLepton::post_force(int vflag) const double qqr2e = force->qqr2e; auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)).optimize(); - auto phi = parsed.createCompiledExpression(); - auto dphi_x = parsed.differentiate("x").createCompiledExpression(); - auto dphi_y = parsed.differentiate("y").createCompiledExpression(); - auto dphi_z = parsed.differentiate("z").createCompiledExpression(); - auto dphi_xx = parsed.differentiate("x").differentiate("x").createCompiledExpression(); - auto dphi_xy = parsed.differentiate("x").differentiate("y").createCompiledExpression(); - auto dphi_xz = parsed.differentiate("x").differentiate("z").createCompiledExpression(); - auto dphi_yy = parsed.differentiate("y").differentiate("y").createCompiledExpression(); - auto dphi_yz = parsed.differentiate("y").differentiate("z").createCompiledExpression(); - auto dphi_zz = parsed.differentiate("z").differentiate("z").createCompiledExpression(); + Lepton::CompiledExpression phi, dphi_x, dphi_y, dphi_z, dphi_xx, dphi_xy, dphi_xz, dphi_yy, dphi_yz, dphi_zz; - std::vector cexprs = { - &phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}; + dphi_x = parsed.differentiate("x").createCompiledExpression(); + dphi_y = parsed.differentiate("y").createCompiledExpression(); + dphi_z = parsed.differentiate("z").createCompiledExpression(); + std::vector cexprs = {&dphi_x, &dphi_y, &dphi_z}; + + if (atom->q_flag) { + q = atom->q; + phi = parsed.createCompiledExpression(); + cexprs.push_back(&phi); + } + if (atom->mu_flag) { + mu = atom->mu; t = atom->torque; + dphi_xx = parsed.differentiate("x").differentiate("x").createCompiledExpression(); + dphi_xy = parsed.differentiate("x").differentiate("y").createCompiledExpression(); + dphi_xz = parsed.differentiate("x").differentiate("z").createCompiledExpression(); + dphi_yy = parsed.differentiate("y").differentiate("y").createCompiledExpression(); + dphi_yz = parsed.differentiate("y").differentiate("z").createCompiledExpression(); + dphi_zz = parsed.differentiate("z").differentiate("z").createCompiledExpression(); + cexprs.insert(cexprs.end(), {&dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}); + } + + // Substitute x, y, z if they exist + const std::array variableNames = {"x", "y", "z"}; + std::vector> has_ref; + for (auto &cexpr : cexprs) { + has_ref.push_back({true, true, true}); + for (size_t i = 0; i < variableNames.size(); i++) { + try { + (*cexpr).getVariableReference(variableNames[i]); + } + catch (Lepton::Exception &) { + has_ref.back()[i] = false; + } + } + } // virial setup v_init(vflag); @@ -174,16 +204,6 @@ void FixEpotLepton::post_force(int vflag) fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; force_flag = 0; - double *q = nullptr; - if (atom->q_flag) q = atom->q; - - double **mu = nullptr, **t = nullptr; - if (atom->mu_flag) { - mu = atom->mu; - t = atom->torque; - } - - double **x = atom->x; double fx, fy, fz; double v[6], unwrap[3]; @@ -191,24 +211,12 @@ void FixEpotLepton::post_force(int vflag) if (mask[i] & groupbit) { if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; domain->unmap(x[i], image[i], unwrap); - - // Substitute x, y, z if they exist - for (auto &cexpr : cexprs) { - try { - (*cexpr).getVariableReference("x") = unwrap[0]; - } catch (Lepton::Exception &) { - // ignore - } - try { - (*cexpr).getVariableReference("y") = unwrap[1]; - } catch (Lepton::Exception &) { - // ignore - } - try { - (*cexpr).getVariableReference("z") = unwrap[2]; - } catch (Lepton::Exception &) { - // ignore - } + + // Substitute x, y, z if they exist + for (size_t j = 0; j< cexprs.size(); j++) { + if (has_ref[j][0]) (*cexprs[j]).getVariableReference("x") = unwrap[0]; + if (has_ref[j][1]) (*cexprs[j]).getVariableReference("y") = unwrap[1]; + if (has_ref[j][2]) (*cexprs[j]).getVariableReference("z") = unwrap[2]; } // charges From 91f462e70bceab060822469256852114ca294fb1 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Fri, 26 Jul 2024 21:13:08 -0400 Subject: [PATCH 11/51] Add #include Add #include that prevents Windows compile minor touch-ups --- src/LEPTON/fix_epot_lepton.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index 1f5d48ef54..cfa247c74b 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -29,6 +29,8 @@ #include "respa.h" #include "update.h" +#include + #include "Lepton.h" #include "lepton_utils.h" @@ -179,12 +181,12 @@ void FixEpotLepton::post_force(int vflag) cexprs.insert(cexprs.end(), {&dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}); } - // Substitute x, y, z if they exist + // check if reference to x, y, z exist const std::array variableNames = {"x", "y", "z"}; - std::vector> has_ref; + std::vector> has_ref; for (auto &cexpr : cexprs) { has_ref.push_back({true, true, true}); - for (size_t i = 0; i < variableNames.size(); i++) { + for (size_t i = 0; i < 3; i++) { try { (*cexpr).getVariableReference(variableNames[i]); } @@ -212,7 +214,7 @@ void FixEpotLepton::post_force(int vflag) if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; domain->unmap(x[i], image[i], unwrap); - // Substitute x, y, z if they exist + // substitute x, y, z if they exist for (size_t j = 0; j< cexprs.size(); j++) { if (has_ref[j][0]) (*cexprs[j]).getVariableReference("x") = unwrap[0]; if (has_ref[j][1]) (*cexprs[j]).getVariableReference("y") = unwrap[1]; From 742e6d4ff46e0e37b13c0f2e91cde230756b469d Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Fri, 30 Aug 2024 09:38:20 -0400 Subject: [PATCH 12/51] Update doc/src/fix_epot_lepton.rst Co-authored-by: Shern Tee --- doc/src/fix_epot_lepton.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst index d19294b9fe..fd82dcd115 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_epot_lepton.rst @@ -44,6 +44,7 @@ Add an electric potential :math:`V` that applies to a group of charged atoms a f :math:`\vec{F} = q \vec{E}` and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, where :math:`\vec{E} = - \nabla V`. +The fix also evaluates the additional electrostatic energy due to this potential when `fix/modify energy yes` is applied. The `Lepton library `_, that the *epot/lepton* fix style interfaces with, evaluates this expression string at run time to compute the energy, forces, and torques. It creates an analytical From d95d65bb69e7c7b0c31e448c47a4b1445a4cdf8d Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Fri, 30 Aug 2024 13:47:25 -0400 Subject: [PATCH 13/51] Major updates --- doc/src/fix_epot_lepton.rst | 71 ++++--- src/LEPTON/fix_epot_lepton.cpp | 341 +++++++++++++++++++++++++-------- src/LEPTON/fix_epot_lepton.h | 2 + 3 files changed, 292 insertions(+), 122 deletions(-) diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst index fd82dcd115..710954500f 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_epot_lepton.rst @@ -10,17 +10,19 @@ Syntax fix ID group-ID epot/lepton V ... -* ID, group-ID are documented in :doc:`fix ` command +* ID, group-ID are documented in the :doc:`fix ` command * style = *epot/lepton* -* V = electric potential (energy/charge units) +* V = electric potential (electric field * distance units) * V must be a Lepton expression (see below) -* zero or one keyword/value pair may be appended to args -* keyword = *region* +* zero or more keyword/value pairs may be appended to args +* keyword = *region* or *step* .. parsed-literal:: *region* value = region-ID region-ID = ID of region atoms must be in to have effect + *step* value = h + h = step size for numerical differentiation (distance units) Examples """""""" @@ -28,9 +30,9 @@ Examples .. code-block:: LAMMPS fix ex all epot/lepton "-E*x; E=1" - fix dexx all epot/lepton "-0.5*x^2" - fix yukawa all epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" - fix infp all epot/lepton "-abs(x)" + fix dexx all epot/lepton "-0.5*x^2" step 1 + fix yukawa all epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" step 1e-6 + fix infp all epot/lepton "-abs(x)" step 1 variable th equal 2*PI*ramp(0,1) fix erot all epot/lepton "-(x*cos(v_th)+y*sin(v_th))" @@ -40,19 +42,23 @@ Description .. versionadded:: TBD -Add an electric potential :math:`V` that applies to a group of charged atoms a force -:math:`\vec{F} = q \vec{E}` and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` -and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, where :math:`\vec{E} = - \nabla V`. +Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, +and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, +where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`) +due to this potential when the :doc:`fix_modify energy yes ` command is specified (see below). -The fix also evaluates the additional electrostatic energy due to this potential when `fix/modify energy yes` is applied. -The `Lepton library `_, that the -*epot/lepton* fix style interfaces with, evaluates this expression string at -run time to compute the energy, forces, and torques. It creates an analytical -representation of :math:`V` and its first- and second-order derivatives. +The `Lepton library `_, that the *epot/lepton* fix style interfaces with, evaluates +the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation +of :math:`V` and :math:`\vec{E}`, while the gradient force is computed using a central difference scheme -The Lepton expression must be either enclosed in quotes or must not -contain any whitespace so that LAMMPS recognizes it as a single keyword. -More on valid Lepton expressions below. +.. math:: + + \vec{F} = \frac{|\vec{p}|}{2h} \left[ \vec{E}(\vec{x} + h \hat{p}) - \vec{E}(\vec{x} - h \hat{p}) \right] . + +The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS +recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must +be a function of only :math:`x, y, z`, which refer to the current *unwrapped* coordinates of the atoms to ensure continuity. +Special care must be taken when using this fix with periodic boundary conditions or box-changing commands. ---------- @@ -63,11 +69,8 @@ More on valid Lepton expressions below. If the *region* keyword is used, the atom must also be in the specified geometric :doc:`region ` in order to be affected by the potential. ----------- - -For dynamics via the "run" command and energy minimization via the "minimize" command, -the energies :math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}` can be optionally -added to the system's potential energy for thermodynamic output (see below). +The *step* keyword is required when :doc:`atom_style dipole ` is used and the electric field is non-uniform. +If you only want to apply a uniform electric field, the :doc:`fix efield ` command will be faster. ---------- @@ -83,11 +86,11 @@ of the system as part of :doc:`thermodynamic output `. The default setting for this fix is :doc:`fix_modify energy no `. The :doc:`fix_modify ` *virial* option is supported by this -fix to add the contribution due to the added forces on point-charges +fix to add the contribution due to the added ***forces*** on charges and dipoles to both the global pressure and per-atom stress of the system via the :doc:`compute pressure ` and :doc:`compute stress/atom ` commands. The former can be accessed by -:doc:`thermodynamic output `. The default setting for +:doc:`thermodynamic output `. The default setting for this fix is :doc:`fix_modify virial no `. The :doc:`fix_modify ` *respa* option is supported by this @@ -95,10 +98,10 @@ fix. This allows to set at which level of the :doc:`r-RESPA ` integrator the fix adding its forces. Default is the outermost level. This fix computes a global scalar and a global 3-vector of forces, -which can be accessed by various :doc:`output commands -`. The scalar is the potential energy discussed above. -The vector is the total force added to the group of atoms. The scalar -and vector values calculated by this fix are "extensive". +which can be accessed by various :doc:`output commands `. +The scalar is the potential energy discussed above. +The vector is the total force added to the group of atoms. +The scalar and vector values calculated by this fix are "extensive". This fix cannot be used with the *start/stop* keywords of the :doc:`run ` command. @@ -115,19 +118,13 @@ the iteration count during the minimization. total potential energy of the system (the quantity being minimized), you MUST enable the :doc:`fix_modify ` *energy* option for this fix. -.. note:: - - The potential :math:`V` can only depend on the spatial coordinates :math:`x, y, z`. - It will not be updated with periodic boundary conditions and the :doc:`fix deform ` command. - ---------- Restrictions """""""""""" -Fix style *epot/lepton* is part of the LEPTON package. It is only -enabled if LAMMPS was built with that package. See the :doc:`Build -package ` page for more info. +Fix style *epot/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. Related commands diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index cfa247c74b..2cab26c60d 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -37,11 +37,16 @@ using namespace LAMMPS_NS; using namespace FixConst; +#define EPSILON 1.0e-10 + /* ---------------------------------------------------------------------- */ FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) { + if (domain->xperiodic || domain->yperiodic || domain->zperiodic) { + error->warning(FLERR, "Fix {} uses unwrapped coordinates", style); + } if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error); scalar_flag = 1; @@ -52,17 +57,27 @@ FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : respa_level_support = 1; ilevel_respa = 0; - // optional region keyword - if (narg > 4) { - if (strcmp(arg[4], "region") == 0) { - if (narg != 6) utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); - region = domain->get_region_by_id(arg[5]); - if (!region) error->all(FLERR, "Region {} for fix epot/lepton does not exist.", arg[5]); - idregion = utils::strdup(arg[5]); + // optional args + int iarg = 4; + while (iarg < narg) { + if (strcmp(arg[iarg], "region") == 0) { + if (iarg + 2 > narg) + utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); + region = domain->get_region_by_id(arg[iarg + 1]); + if (!region) error->all(FLERR, "Region {} for fix {} does not exist", arg[iarg + 1], style); + idregion = utils::strdup(arg[iarg + 1]); + iarg += 2; + } else if (strcmp(arg[iarg], "step") == 0) { + if (iarg + 2 > narg) + utils::missing_cmd_args(FLERR, std::string("fix ") + style + "step", error); + h = utils::numeric(FLERR, arg[iarg+1], false, lmp); + iarg += 2; + } else { + error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]); } } - - // check validity of lepton expression + + // check validity of Lepton expression // remove whitespace and quotes from expression string and then // check if the expression can be parsed without error expr = LeptonUtils::condense(arg[3]); @@ -114,6 +129,14 @@ void FixEpotLepton::init() ilevel_respa = (dynamic_cast(update->integrate))->nlevels - 1; if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa); } + + // unit conversion factors and restrictions (see issue #1377) + char *unit_style = update->unit_style; + qe2f = force->qe2f; + mue2e = qe2f; + if (strcmp(unit_style, "electron") == 0 || strcmp(unit_style, "micro") == 0 || strcmp(unit_style, "nano") == 0) { + error->all(FLERR, "Fix {} does not support {} units", style, unit_style); + } } /* ---------------------------------------------------------------------- */ @@ -147,54 +170,50 @@ void FixEpotLepton::post_force(int vflag) { double **f = atom->f; double **x = atom->x; - double *q = nullptr; - double **mu = nullptr, **t = nullptr; int *mask = atom->mask; imageint *image = atom->image; int nlocal = atom->nlocal; - const double qe2f = force->qe2f; - const double qqr2e = force->qqr2e; - auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)).optimize(); - Lepton::CompiledExpression phi, dphi_x, dphi_y, dphi_z, dphi_xx, dphi_xy, dphi_xz, dphi_yy, dphi_yz, dphi_zz; - - dphi_x = parsed.differentiate("x").createCompiledExpression(); - dphi_y = parsed.differentiate("y").createCompiledExpression(); - dphi_z = parsed.differentiate("z").createCompiledExpression(); - - std::vector cexprs = {&dphi_x, &dphi_y, &dphi_z}; - - if (atom->q_flag) { - q = atom->q; - phi = parsed.createCompiledExpression(); - cexprs.push_back(&phi); - } - if (atom->mu_flag) { - mu = atom->mu; t = atom->torque; - dphi_xx = parsed.differentiate("x").differentiate("x").createCompiledExpression(); - dphi_xy = parsed.differentiate("x").differentiate("y").createCompiledExpression(); - dphi_xz = parsed.differentiate("x").differentiate("z").createCompiledExpression(); - dphi_yy = parsed.differentiate("y").differentiate("y").createCompiledExpression(); - dphi_yz = parsed.differentiate("y").differentiate("z").createCompiledExpression(); - dphi_zz = parsed.differentiate("z").differentiate("z").createCompiledExpression(); - cexprs.insert(cexprs.end(), {&dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz}); - } + Lepton::CompiledExpression phi; + auto dphi_x = parsed.differentiate("x").createCompiledExpression(); + auto dphi_y = parsed.differentiate("y").createCompiledExpression(); + auto dphi_z = parsed.differentiate("z").createCompiledExpression(); + std::vector dphis = {&dphi_x, &dphi_y, &dphi_z}; // check if reference to x, y, z exist const std::array variableNames = {"x", "y", "z"}; - std::vector> has_ref; - for (auto &cexpr : cexprs) { - has_ref.push_back({true, true, true}); + std::array phi_has_ref = {true, true, true}; + if (atom->q_flag){ + phi = parsed.createCompiledExpression(); for (size_t i = 0; i < 3; i++) { try { - (*cexpr).getVariableReference(variableNames[i]); + phi.getVariableReference(variableNames[i]); } catch (Lepton::Exception &) { - has_ref.back()[i] = false; + phi_has_ref[i] = false; } } } + std::vector> dphis_has_ref; + bool e_uniform = true; + for (auto &dphi : dphis) { + dphis_has_ref.push_back({false, false, false}); + for (size_t i = 0; i < 3; i++) { + try { + (*dphi).getVariableReference(variableNames[i]); + dphis_has_ref.back()[i] = true; + e_uniform = false; + } + catch (Lepton::Exception &) { + // do nothing + } + } + } + if (!e_uniform && atom->mu_flag && h < 0) { + error->all(FLERR, "Fix {} requires keyword `step' for dipoles in a non-uniform electric field", style); + } + // virial setup v_init(vflag); @@ -206,35 +225,96 @@ void FixEpotLepton::post_force(int vflag) fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; force_flag = 0; + double ex, ey, ez; double fx, fy, fz; - double v[6], unwrap[3]; + double v[6], unwrap[3]; + double xf, yf, zf, xb, yb, zb; + double exf, eyf, ezf, exb, eyb, ezb; + double tx, ty, tz; + double mu_norm, h_mu; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - domain->unmap(x[i], image[i], unwrap); - - // substitute x, y, z if they exist - for (size_t j = 0; j< cexprs.size(); j++) { - if (has_ref[j][0]) (*cexprs[j]).getVariableReference("x") = unwrap[0]; - if (has_ref[j][1]) (*cexprs[j]).getVariableReference("y") = unwrap[1]; - if (has_ref[j][2]) (*cexprs[j]).getVariableReference("z") = unwrap[2]; - } + if (atom->q_flag && atom->mu_flag) { + double *q = atom->q; + double **mu = atom->mu; + double **t = atom->torque; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + domain->unmap(x[i], image[i], unwrap); + + // evaluate e-field, used by q and mu + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + } + ex = -dphi_x.evaluate(); + ey = -dphi_y.evaluate(); + ez = -dphi_z.evaluate(); + + if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; + if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; + if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; + + // charges + // force = q E + fx = qe2f * q[i] * ex; + fy = qe2f * q[i] * ey; + fz = qe2f * q[i] * ez; + // potential energy = q phi + fsum[0] += qe2f * q[i] * phi.evaluate(); + + // dipoles + mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); + if (mu_norm > EPSILON) { + // torque = mu cross E + t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]); + t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]); + t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); + // potential energy = - mu dot E + fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); + + // force = (mu dot D) E + // using central difference method + h_mu = h / mu_norm; + + xf = unwrap[0] + h_mu * mu[i][0]; + yf = unwrap[1] + h_mu * mu[i][1]; + zf = unwrap[2] + h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; + } + exf = -dphi_x.evaluate(); + eyf = -dphi_y.evaluate(); + ezf = -dphi_z.evaluate(); + + xb = unwrap[0] - h_mu * mu[i][0]; + yb = unwrap[1] - h_mu * mu[i][1]; + zb = unwrap[2] - h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; + } + exb = -dphi_x.evaluate(); + eyb = -dphi_y.evaluate(); + ezb = -dphi_z.evaluate(); + + fx += qe2f * (exf - exb) / 2.0 / h_mu; + fy += qe2f * (eyf - eyb) / 2.0 / h_mu; + fz += qe2f * (ezf - ezb) / 2.0 / h_mu; + } - // charges - // force = q E, potential energy = q phi - if (atom->q_flag) { - fx = -qe2f * q[i] * dphi_x.evaluate(); - fy = -qe2f * q[i] * dphi_y.evaluate(); - fz = -qe2f * q[i] * dphi_z.evaluate(); f[i][0] += fx; f[i][1] += fy; f[i][2] += fz; - fsum[0] += qqr2e * q[i] * phi.evaluate(); fsum[1] += fx; fsum[2] += fy; fsum[3] += fz; + if (evflag) { v[0] = fx * unwrap[0]; v[1] = fy * unwrap[1]; @@ -245,31 +325,33 @@ void FixEpotLepton::post_force(int vflag) v_tally(i, v); } } + } + } else if (atom->q_flag && !atom->mu_flag) { + double *q = atom->q; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + domain->unmap(x[i], image[i], unwrap); - // dipoles - // force = (mu dot D) E, torque = mu cross E, potential energy = - mu dot E - if (atom->mu_flag) { - double tx, ty, tz; - auto ex = -dphi_x.evaluate(); - auto ey = -dphi_y.evaluate(); - auto ez = -dphi_z.evaluate(); - tx = ez * mu[i][1] - ey * mu[i][2]; - ty = ex * mu[i][2] - ez * mu[i][0]; - tz = ey * mu[i][0] - ex * mu[i][1]; - t[i][0] += qqr2e * tx; - t[i][1] += qqr2e * ty; - t[i][2] += qqr2e * tz; - fsum[0] -= qqr2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + } + ex = -dphi_x.evaluate(); + ey = -dphi_y.evaluate(); + ez = -dphi_z.evaluate(); - fx = -qe2f * - (mu[i][0] * dphi_xx.evaluate() + mu[i][1] * dphi_xy.evaluate() + - mu[i][2] * dphi_xz.evaluate()); - fy = -qe2f * - (mu[i][0] * dphi_xy.evaluate() + mu[i][1] * dphi_yy.evaluate() + - mu[i][2] * dphi_yz.evaluate()); - fz = -qe2f * - (mu[i][0] * dphi_xz.evaluate() + mu[i][1] * dphi_yz.evaluate() + - mu[i][2] * dphi_zz.evaluate()); + if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; + if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; + if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; + + // force = q E + fx = qe2f * q[i] * ex; + fy = qe2f * q[i] * ey; + fz = qe2f * q[i] * ez; + // potential energy = q phi + fsum[0] += qe2f * q[i] * phi.evaluate(); f[i][0] += fx; f[i][1] += fy; @@ -278,11 +360,100 @@ void FixEpotLepton::post_force(int vflag) fsum[1] += fx; fsum[2] += fy; fsum[3] += fz; + + if (evflag) { + v[0] = fx * unwrap[0]; + v[1] = fy * unwrap[1]; + v[2] = fz * unwrap[2]; + v[3] = fx * unwrap[1]; + v[4] = fx * unwrap[2]; + v[5] = fy * unwrap[2]; + v_tally(i, v); + } + } + } + } else if (!atom->q_flag && atom->mu_flag) { + double **mu = atom->mu; + double **t = atom->torque; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + + mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); + if (mu_norm > EPSILON) continue; + + domain->unmap(x[i], image[i], unwrap); + + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + } + ex = -dphi_x.evaluate(); + ey = -dphi_y.evaluate(); + ez = -dphi_z.evaluate(); + + // torque = mu cross E + t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]); + t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]); + t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); + // potential energy = - mu dot E + fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); + + // force = (mu dot D) E + // using central difference method + h_mu = h / sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); + + xf = unwrap[0] + h_mu * mu[i][0]; + yf = unwrap[1] + h_mu * mu[i][1]; + zf = unwrap[2] + h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; + } + exf = -dphi_x.evaluate(); + eyf = -dphi_y.evaluate(); + ezf = -dphi_z.evaluate(); + + xb = unwrap[0] - h_mu * mu[i][0]; + yb = unwrap[1] - h_mu * mu[i][1]; + zb = unwrap[2] - h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; + } + exb = -dphi_x.evaluate(); + eyb = -dphi_y.evaluate(); + ezb = -dphi_z.evaluate(); + + fx = qe2f * (exf - exb) / 2.0 / h_mu; + fy = qe2f * (eyf - eyb) / 2.0 / h_mu; + fz = qe2f * (ezf - ezb) / 2.0 / h_mu; + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + + fsum[1] += fx; + fsum[2] += fy; + fsum[3] += fz; + + if (evflag) { + v[0] = fx * unwrap[0]; + v[1] = fy * unwrap[1]; + v[2] = fz * unwrap[2]; + v[3] = fx * unwrap[1]; + v[4] = fx * unwrap[2]; + v[5] = fy * unwrap[2]; + v_tally(i, v); + } } } } } - + /* ---------------------------------------------------------------------- */ void FixEpotLepton::post_force_respa(int vflag, int ilevel, int /*iloop*/) diff --git a/src/LEPTON/fix_epot_lepton.h b/src/LEPTON/fix_epot_lepton.h index a9adb97b82..e730e267ed 100644 --- a/src/LEPTON/fix_epot_lepton.h +++ b/src/LEPTON/fix_epot_lepton.h @@ -51,6 +51,8 @@ class FixEpotLepton : public Fix { std::string expr; int force_flag; + double h = -1.0; + double qe2f, mue2e; double fsum[4], fsum_all[4]; }; } // namespace LAMMPS_NS From 995ccd494e03a5cbe81928746048bb347e0b3d68 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Tue, 17 Sep 2024 10:46:17 -0400 Subject: [PATCH 14/51] Update fix-timestep-epot_lepton_region.yaml --- .../force-styles/tests/fix-timestep-epot_lepton_region.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml b/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml index 2da5b66e2e..5d7c95a0fd 100644 --- a/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml @@ -1,6 +1,6 @@ --- lammps_version: 27 Jun 2024 -date_generated: Thu Jul 25 05:23:14 2024 +date_generated: Tue Sep 17 08:42:57 2024 epsilon: 2e-13 skip_tests: prerequisites: ! | @@ -13,7 +13,7 @@ post_commands: ! | fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" region half input_file: in.fourmol natoms: 29 -global_scalar: 23.362354499296277 +global_scalar: 1.6224257709052041 run_pos: ! |2 1 -2.7045550227503484e-01 2.4912161552650542e+00 -1.6695870672991683e-01 2 3.1004259198805995e-01 2.9612627263370541e+00 -8.5467109039916112e-01 From e1f36275f170af492b61ab094181b9df192c80a0 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Tue, 17 Sep 2024 10:49:44 -0400 Subject: [PATCH 15/51] Update fix-timestep-epot_lepton.yaml --- unittest/force-styles/tests/fix-timestep-epot_lepton.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml b/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml index f0e6edd0a0..0884ae895f 100644 --- a/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml +++ b/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml @@ -1,6 +1,6 @@ --- lammps_version: 27 Jun 2024 -date_generated: Thu Jul 25 05:23:13 2024 +date_generated: Tue Sep 17 08:38:51 2024 epsilon: 2e-13 skip_tests: prerequisites: ! | @@ -13,7 +13,7 @@ post_commands: ! | fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" input_file: in.fourmol natoms: 29 -global_scalar: 24.053820836170253 +global_scalar: 1.6704454516566274 run_pos: ! |2 1 -2.7045174040786113e-01 2.4911873718363386e+00 -1.6695654631491835e-01 2 3.1004221019407835e-01 2.9612623619618166e+00 -8.5467074498303619e-01 From 2d86e6b4f0f775d710f5477bce17d9bb3491d78a Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Tue, 17 Sep 2024 11:12:06 -0400 Subject: [PATCH 16/51] Remove whitespace --- src/LEPTON/fix_epot_lepton.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/LEPTON/fix_epot_lepton.h b/src/LEPTON/fix_epot_lepton.h index e730e267ed..d4f12915fa 100644 --- a/src/LEPTON/fix_epot_lepton.h +++ b/src/LEPTON/fix_epot_lepton.h @@ -52,7 +52,7 @@ class FixEpotLepton : public Fix { int force_flag; double h = -1.0; - double qe2f, mue2e; + double qe2f, mue2e; double fsum[4], fsum_all[4]; }; } // namespace LAMMPS_NS From bf492c108ba1068d850bd5607e37034c0b767b70 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Tue, 17 Sep 2024 12:29:12 -0400 Subject: [PATCH 17/51] Remove more whitespace --- src/LEPTON/fix_epot_lepton.cpp | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index 2cab26c60d..96c19e9ca5 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -182,12 +182,12 @@ void FixEpotLepton::post_force(int vflag) std::vector dphis = {&dphi_x, &dphi_y, &dphi_z}; // check if reference to x, y, z exist - const std::array variableNames = {"x", "y", "z"}; - std::array phi_has_ref = {true, true, true}; + const std::array variableNames = {"x", "y", "z"}; + std::array phi_has_ref = {true, true, true}; if (atom->q_flag){ phi = parsed.createCompiledExpression(); for (size_t i = 0; i < 3; i++) { - try { + try { phi.getVariableReference(variableNames[i]); } catch (Lepton::Exception &) { @@ -200,7 +200,7 @@ void FixEpotLepton::post_force(int vflag) for (auto &dphi : dphis) { dphis_has_ref.push_back({false, false, false}); for (size_t i = 0; i < 3; i++) { - try { + try { (*dphi).getVariableReference(variableNames[i]); dphis_has_ref.back()[i] = true; e_uniform = false; @@ -225,9 +225,9 @@ void FixEpotLepton::post_force(int vflag) fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; force_flag = 0; - double ex, ey, ez; + double ex, ey, ez; double fx, fy, fz; - double v[6], unwrap[3]; + double v[6], unwrap[3]; double xf, yf, zf, xb, yb, zb; double exf, eyf, ezf, exb, eyb, ezb; double tx, ty, tz; @@ -274,7 +274,7 @@ void FixEpotLepton::post_force(int vflag) // potential energy = - mu dot E fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - // force = (mu dot D) E + // force = (mu dot D) E // using central difference method h_mu = h / mu_norm; @@ -400,7 +400,7 @@ void FixEpotLepton::post_force(int vflag) // potential energy = - mu dot E fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - // force = (mu dot D) E + // force = (mu dot D) E // using central difference method h_mu = h / sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); From ae80dba958446838407a44fb82f5d666375677a3 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Tue, 17 Sep 2024 13:02:26 -0400 Subject: [PATCH 18/51] Remove even more whitespace --- doc/src/fix_epot_lepton.rst | 26 +++++++++++++------------- src/LEPTON/fix_epot_lepton.cpp | 10 +++++----- 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_epot_lepton.rst index 710954500f..4a9b4a8669 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_epot_lepton.rst @@ -42,21 +42,21 @@ Description .. versionadded:: TBD -Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, -and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, -where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`) -due to this potential when the :doc:`fix_modify energy yes ` command is specified (see below). +Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, +and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, +where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`) +due to this potential when the :doc:`fix_modify energy yes ` command is specified (see below). -The `Lepton library `_, that the *epot/lepton* fix style interfaces with, evaluates -the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation +The `Lepton library `_, that the *epot/lepton* fix style interfaces with, evaluates +the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation of :math:`V` and :math:`\vec{E}`, while the gradient force is computed using a central difference scheme .. math:: - + \vec{F} = \frac{|\vec{p}|}{2h} \left[ \vec{E}(\vec{x} + h \hat{p}) - \vec{E}(\vec{x} - h \hat{p}) \right] . -The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS -recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must +The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS +recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must be a function of only :math:`x, y, z`, which refer to the current *unwrapped* coordinates of the atoms to ensure continuity. Special care must be taken when using this fix with periodic boundary conditions or box-changing commands. @@ -98,9 +98,9 @@ fix. This allows to set at which level of the :doc:`r-RESPA ` integrator the fix adding its forces. Default is the outermost level. This fix computes a global scalar and a global 3-vector of forces, -which can be accessed by various :doc:`output commands `. -The scalar is the potential energy discussed above. -The vector is the total force added to the group of atoms. +which can be accessed by various :doc:`output commands `. +The scalar is the potential energy discussed above. +The vector is the total force added to the group of atoms. The scalar and vector values calculated by this fix are "extensive". This fix cannot be used with the *start/stop* keywords of @@ -123,7 +123,7 @@ the iteration count during the minimization. Restrictions """""""""""" -Fix style *epot/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package. +Fix style *epot/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp index 96c19e9ca5..f0ead28b7e 100644 --- a/src/LEPTON/fix_epot_lepton.cpp +++ b/src/LEPTON/fix_epot_lepton.cpp @@ -76,7 +76,7 @@ FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]); } } - + // check validity of Lepton expression // remove whitespace and quotes from expression string and then // check if the expression can be parsed without error @@ -277,7 +277,7 @@ void FixEpotLepton::post_force(int vflag) // force = (mu dot D) E // using central difference method h_mu = h / mu_norm; - + xf = unwrap[0] + h_mu * mu[i][0]; yf = unwrap[1] + h_mu * mu[i][1]; zf = unwrap[2] + h_mu * mu[i][2]; @@ -378,7 +378,7 @@ void FixEpotLepton::post_force(int vflag) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - + mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); if (mu_norm > EPSILON) continue; @@ -403,7 +403,7 @@ void FixEpotLepton::post_force(int vflag) // force = (mu dot D) E // using central difference method h_mu = h / sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); - + xf = unwrap[0] + h_mu * mu[i][0]; yf = unwrap[1] + h_mu * mu[i][1]; zf = unwrap[2] + h_mu * mu[i][2]; @@ -453,7 +453,7 @@ void FixEpotLepton::post_force(int vflag) } } } - + /* ---------------------------------------------------------------------- */ void FixEpotLepton::post_force_respa(int vflag, int ilevel, int /*iloop*/) From 92d4bec1a32fd561b3ad7f97b4c33d25b35b7231 Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Tue, 12 Nov 2024 11:13:43 -0500 Subject: [PATCH 19/51] Add files via upload --- src/LEPTON/fix_efield_lepton.cpp | 495 +++++++++++++++++++++++++++++++ src/LEPTON/fix_efield_lepton.h | 60 ++++ 2 files changed, 555 insertions(+) create mode 100644 src/LEPTON/fix_efield_lepton.cpp create mode 100644 src/LEPTON/fix_efield_lepton.h diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp new file mode 100644 index 0000000000..76e4cd269c --- /dev/null +++ b/src/LEPTON/fix_efield_lepton.cpp @@ -0,0 +1,495 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu + Modified from fix_efield +------------------------------------------------------------------------- */ + +#include "fix_efield_lepton.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "input.h" +#include "modify.h" +#include "region.h" +#include "respa.h" +#include "update.h" + +#include + +#include "Lepton.h" +#include "lepton_utils.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +FixEfieldLepton::FixEfieldLepton(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) +{ + if (domain->xperiodic || domain->yperiodic || domain->zperiodic) { + error->warning(FLERR, "Fix {} uses unwrapped coordinates", style); + } + if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error); + + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + energy_global_flag = 1; + virial_global_flag = virial_peratom_flag = 1; + respa_level_support = 1; + ilevel_respa = 0; + + // optional args + int iarg = 4; + while (iarg < narg) { + if (strcmp(arg[iarg], "region") == 0) { + if (iarg + 2 > narg) + utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); + region = domain->get_region_by_id(arg[iarg + 1]); + if (!region) error->all(FLERR, "Region {} for fix {} does not exist", arg[iarg + 1], style); + idregion = utils::strdup(arg[iarg + 1]); + iarg += 2; + } else if (strcmp(arg[iarg], "step") == 0) { + if (iarg + 2 > narg) + utils::missing_cmd_args(FLERR, std::string("fix ") + style + "step", error); + h = utils::numeric(FLERR, arg[iarg+1], false, lmp); + iarg += 2; + } else { + error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]); + } + } + + // check validity of Lepton expression + // remove whitespace and quotes from expression string and then + // check if the expression can be parsed without error + expr = LeptonUtils::condense(arg[3]); + try { + auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)); + auto phi = parsed.createCompiledExpression(); + } catch (std::exception &e) { + error->all(FLERR, e.what()); + } + + force_flag = 0; + fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +FixEfieldLepton::~FixEfieldLepton() +{ + delete[] idregion; +} + +/* ---------------------------------------------------------------------- */ + +int FixEfieldLepton::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + mask |= MIN_POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixEfieldLepton::init() +{ + if (!atom->q_flag && !atom->mu_flag) + error->all(FLERR, "Fix {} requires atom attribute q or mu", style); + if (atom->mu_flag && !atom->torque_flag) + error->all(FLERR, "Dipoles must be finite-sized to rotate", style); + + // set index and check validity of region + if (idregion) { + region = domain->get_region_by_id(idregion); + if (!region) error->all(FLERR, "Region {} for fix {} does not exist", idregion, style); + } + + if (utils::strmatch(update->integrate_style, "^respa")) { + ilevel_respa = (dynamic_cast(update->integrate))->nlevels - 1; + if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa); + } + + // unit conversion factors and restrictions (see issue #1377) + char *unit_style = update->unit_style; + qe2f = force->qe2f; + mue2e = qe2f; + if (strcmp(unit_style, "electron") == 0 || strcmp(unit_style, "micro") == 0 || strcmp(unit_style, "nano") == 0) { + error->all(FLERR, "Fix {} does not support {} units", style, unit_style); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixEfieldLepton::setup(int vflag) +{ + if (utils::strmatch(update->integrate_style, "^respa")) { + auto respa = dynamic_cast(update->integrate); + respa->copy_flevel_f(ilevel_respa); + post_force_respa(vflag, ilevel_respa, 0); + respa->copy_f_flevel(ilevel_respa); + } else { + post_force(vflag); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixEfieldLepton::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- + Apply F = qE, + F = (mu . D) E, + T = mu x E +------------------------------------------------------------------------- */ + +void FixEfieldLepton::post_force(int vflag) +{ + double **f = atom->f; + double **x = atom->x; + int *mask = atom->mask; + imageint *image = atom->image; + int nlocal = atom->nlocal; + + auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)).optimize(); + Lepton::CompiledExpression phi; + auto dphi_x = parsed.differentiate("x").createCompiledExpression(); + auto dphi_y = parsed.differentiate("y").createCompiledExpression(); + auto dphi_z = parsed.differentiate("z").createCompiledExpression(); + std::vector dphis = {&dphi_x, &dphi_y, &dphi_z}; + + // check if reference to x, y, z exist + const std::array variableNames = {"x", "y", "z"}; + std::array phi_has_ref = {true, true, true}; + if (atom->q_flag){ + phi = parsed.createCompiledExpression(); + for (size_t i = 0; i < 3; i++) { + try { + phi.getVariableReference(variableNames[i]); + } + catch (Lepton::Exception &) { + phi_has_ref[i] = false; + } + } + } + std::vector> dphis_has_ref; + bool e_uniform = true; + for (auto &dphi : dphis) { + dphis_has_ref.push_back({false, false, false}); + for (size_t i = 0; i < 3; i++) { + try { + (*dphi).getVariableReference(variableNames[i]); + dphis_has_ref.back()[i] = true; + e_uniform = false; + } + catch (Lepton::Exception &) { + // do nothing + } + } + } + if (!e_uniform && atom->mu_flag && h < 0) { + error->all(FLERR, "Fix {} requires keyword `step' for dipoles in a non-uniform electric field", style); + } + + // virial setup + v_init(vflag); + + // update region if necessary + if (region) region->prematch(); + + // fsum[0] = "potential energy" for added force + // fsum[123] = extra force added to atoms + fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; + force_flag = 0; + + double ex, ey, ez; + double fx, fy, fz; + double v[6], unwrap[3]; + double xf, yf, zf, xb, yb, zb; + double exf, eyf, ezf, exb, eyb, ezb; + double tx, ty, tz; + double mu_norm, h_mu; + + if (atom->q_flag && atom->mu_flag) { + double *q = atom->q; + double **mu = atom->mu; + double **t = atom->torque; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + domain->unmap(x[i], image[i], unwrap); + + // evaluate e-field, used by q and mu + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + } + ex = -dphi_x.evaluate(); + ey = -dphi_y.evaluate(); + ez = -dphi_z.evaluate(); + + if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; + if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; + if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; + + // charges + // force = q E + fx = qe2f * q[i] * ex; + fy = qe2f * q[i] * ey; + fz = qe2f * q[i] * ez; + // potential energy = q phi + fsum[0] += qe2f * q[i] * phi.evaluate(); + + // dipoles + mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); + if (mu_norm > EPSILON) { + // torque = mu cross E + t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]); + t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]); + t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); + // potential energy = - mu dot E + fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); + + // force = (mu dot D) E + // using central difference method + h_mu = h / mu_norm; + + xf = unwrap[0] + h_mu * mu[i][0]; + yf = unwrap[1] + h_mu * mu[i][1]; + zf = unwrap[2] + h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; + } + exf = -dphi_x.evaluate(); + eyf = -dphi_y.evaluate(); + ezf = -dphi_z.evaluate(); + + xb = unwrap[0] - h_mu * mu[i][0]; + yb = unwrap[1] - h_mu * mu[i][1]; + zb = unwrap[2] - h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; + } + exb = -dphi_x.evaluate(); + eyb = -dphi_y.evaluate(); + ezb = -dphi_z.evaluate(); + + fx += qe2f * (exf - exb) / 2.0 / h_mu; + fy += qe2f * (eyf - eyb) / 2.0 / h_mu; + fz += qe2f * (ezf - ezb) / 2.0 / h_mu; + } + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + + fsum[1] += fx; + fsum[2] += fy; + fsum[3] += fz; + + if (evflag) { + v[0] = fx * unwrap[0]; + v[1] = fy * unwrap[1]; + v[2] = fz * unwrap[2]; + v[3] = fx * unwrap[1]; + v[4] = fx * unwrap[2]; + v[5] = fy * unwrap[2]; + v_tally(i, v); + } + } + } + } else if (atom->q_flag && !atom->mu_flag) { + double *q = atom->q; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + domain->unmap(x[i], image[i], unwrap); + + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + } + ex = -dphi_x.evaluate(); + ey = -dphi_y.evaluate(); + ez = -dphi_z.evaluate(); + + if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; + if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; + if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; + + // force = q E + fx = qe2f * q[i] * ex; + fy = qe2f * q[i] * ey; + fz = qe2f * q[i] * ez; + // potential energy = q phi + fsum[0] += qe2f * q[i] * phi.evaluate(); + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + + fsum[1] += fx; + fsum[2] += fy; + fsum[3] += fz; + + if (evflag) { + v[0] = fx * unwrap[0]; + v[1] = fy * unwrap[1]; + v[2] = fz * unwrap[2]; + v[3] = fx * unwrap[1]; + v[4] = fx * unwrap[2]; + v[5] = fy * unwrap[2]; + v_tally(i, v); + } + } + } + } else if (!atom->q_flag && atom->mu_flag) { + double **mu = atom->mu; + double **t = atom->torque; + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + + mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); + if (mu_norm > EPSILON) continue; + + domain->unmap(x[i], image[i], unwrap); + + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + } + ex = -dphi_x.evaluate(); + ey = -dphi_y.evaluate(); + ez = -dphi_z.evaluate(); + + // torque = mu cross E + t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]); + t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]); + t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); + // potential energy = - mu dot E + fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); + + // force = (mu dot D) E + // using central difference method + h_mu = h / sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); + + xf = unwrap[0] + h_mu * mu[i][0]; + yf = unwrap[1] + h_mu * mu[i][1]; + zf = unwrap[2] + h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; + } + exf = -dphi_x.evaluate(); + eyf = -dphi_y.evaluate(); + ezf = -dphi_z.evaluate(); + + xb = unwrap[0] - h_mu * mu[i][0]; + yb = unwrap[1] - h_mu * mu[i][1]; + zb = unwrap[2] - h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; + } + exb = -dphi_x.evaluate(); + eyb = -dphi_y.evaluate(); + ezb = -dphi_z.evaluate(); + + fx = qe2f * (exf - exb) / 2.0 / h_mu; + fy = qe2f * (eyf - eyb) / 2.0 / h_mu; + fz = qe2f * (ezf - ezb) / 2.0 / h_mu; + + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + + fsum[1] += fx; + fsum[2] += fy; + fsum[3] += fz; + + if (evflag) { + v[0] = fx * unwrap[0]; + v[1] = fy * unwrap[1]; + v[2] = fz * unwrap[2]; + v[3] = fx * unwrap[1]; + v[4] = fx * unwrap[2]; + v[5] = fy * unwrap[2]; + v_tally(i, v); + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixEfieldLepton::post_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == ilevel_respa) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixEfieldLepton::min_post_force(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- + return energy added by fix +------------------------------------------------------------------------- */ + +double FixEfieldLepton::compute_scalar() +{ + if (force_flag == 0) { + MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world); + force_flag = 1; + } + return fsum_all[0]; +} + +/* ---------------------------------------------------------------------- + return total extra force due to fix +------------------------------------------------------------------------- */ + +double FixEfieldLepton::compute_vector(int n) +{ + if (force_flag == 0) { + MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world); + force_flag = 1; + } + return fsum_all[n + 1]; +} diff --git a/src/LEPTON/fix_efield_lepton.h b/src/LEPTON/fix_efield_lepton.h new file mode 100644 index 0000000000..ea498ec07c --- /dev/null +++ b/src/LEPTON/fix_efield_lepton.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu +Modified from fix_efield +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(efield/lepton,FixEfieldLepton); +// clang-format on +#else + +#ifndef LMP_FIX_EFIELD_LEPTON_H +#define LMP_FIX_EFIELD_LEPTON_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixEfieldLepton : public Fix { + + public: + FixEfieldLepton(class LAMMPS *, int, char **); + ~FixEfieldLepton() override; + int setmask() override; + void init() override; + void setup(int) override; + void min_setup(int) override; + void post_force(int) override; + void post_force_respa(int, int, int) override; + void min_post_force(int) override; + double compute_scalar() override; + double compute_vector(int) override; + + protected: + char *idregion; + class Region *region; + int ilevel_respa; + std::string expr; + + int force_flag; + double h = -1.0; + double qe2f, mue2e; + double fsum[4], fsum_all[4]; +}; +} // namespace LAMMPS_NS +#endif +#endif From 2bcd6d1f737cab26dd4b264a6be7b1d51790b86f Mon Sep 17 00:00:00 2001 From: Gabriel Alkuino <107645552+gsalkuin@users.noreply.github.com> Date: Tue, 12 Nov 2024 11:40:07 -0500 Subject: [PATCH 20/51] Name change, add example --- doc/src/Commands_fix.rst | 2 +- doc/src/fix.rst | 2 +- doc/src/fix_efield.rst | 8 +- ..._epot_lepton.rst => fix_efield_lepton.rst} | 281 +++++----- doc/utils/sphinx-config/false_positives.txt | 1 - examples/LEPTON/in.efield-lepton | 49 ++ src/.gitignore | 4 +- src/LEPTON/fix_epot_lepton.cpp | 495 ------------------ src/LEPTON/fix_epot_lepton.h | 60 --- ...n.yaml => fix-timestep-efield_lepton.yaml} | 155 +++--- ...=> fix-timestep-efield_lepton_region.yaml} | 155 +++--- 11 files changed, 357 insertions(+), 855 deletions(-) rename doc/src/{fix_epot_lepton.rst => fix_efield_lepton.rst} (79%) create mode 100644 examples/LEPTON/in.efield-lepton delete mode 100644 src/LEPTON/fix_epot_lepton.cpp delete mode 100644 src/LEPTON/fix_epot_lepton.h rename unittest/force-styles/tests/{fix-timestep-epot_lepton.yaml => fix-timestep-efield_lepton.yaml} (95%) rename unittest/force-styles/tests/{fix-timestep-epot_lepton_region.yaml => fix-timestep-efield_lepton_region.yaml} (94%) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 5017a949c1..defbe5f2b5 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -58,6 +58,7 @@ OPT. * :doc:`dt/reset (k) ` * :doc:`edpd/source ` * :doc:`efield (k) ` + * :doc:`efield/lepton ` * :doc:`efield/tip4p ` * :doc:`ehex ` * :doc:`electrode/conp (i) ` @@ -69,7 +70,6 @@ OPT. * :doc:`eos/cv ` * :doc:`eos/table ` * :doc:`eos/table/rx (k) ` - * :doc:`epot/lepton ` * :doc:`evaporate ` * :doc:`external ` * :doc:`ffl ` diff --git a/doc/src/fix.rst b/doc/src/fix.rst index bd89dd7f59..c23e541ba1 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -237,6 +237,7 @@ accelerated styles exist. * :doc:`dt/reset ` - reset the timestep based on velocity, forces * :doc:`edpd/source ` - add heat source to eDPD simulations * :doc:`efield ` - impose electric field on system +* :doc:`efield/lepton ` - impose electric field on system using a Lepton expression for the potential * :doc:`efield/tip4p ` - impose electric field on system with TIP4P molecules * :doc:`ehex ` - enhanced heat exchange algorithm * :doc:`electrode/conp ` - impose electric potential @@ -248,7 +249,6 @@ accelerated styles exist. * :doc:`eos/cv ` - applies a mesoparticle equation of state to relate the particle internal energy to the particle internal temperature * :doc:`eos/table ` - applies a tabulated mesoparticle equation of state to relate the particle internal energy to the particle internal temperature * :doc:`eos/table/rx ` - applies a tabulated mesoparticle equation of state to relate the concentration-dependent particle internal energy to the particle internal temperature -* :doc:`epot/lepton ` - apply electric potential on system using Lepton expression * :doc:`evaporate ` - remove atoms from simulation periodically * :doc:`external ` - callback to an external driver program * :doc:`ffl ` - apply a Fast-Forward Langevin equation thermostat diff --git a/doc/src/fix_efield.rst b/doc/src/fix_efield.rst index a870590856..ecdb25fca5 100644 --- a/doc/src/fix_efield.rst +++ b/doc/src/fix_efield.rst @@ -45,8 +45,9 @@ Description Add a force :math:`\vec{F} = q\vec{E}` to each charged atom in the group due to an external electric field being applied to the system. If the system -contains point-dipoles, also add a torque on the dipoles due to the -external electric field. +contains point-dipoles, also add a torque :math:`\vec{T} = \vec{p} \times \vec{E}` on the dipoles due to the +external electric field. This fix does not compute the dipole force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}`, +and the :doc:`fix efield/lepton ` command should be used instead. .. versionadded:: 28Mar2023 @@ -68,6 +69,7 @@ For point-dipoles, equal-style variables can be used, but atom-style variables are not currently supported, since they imply a spatial gradient in the electric field which means additional terms with gradients of the field are required for the force and torque on dipoles. +The :doc:`fix efield/lepton ` command should be used instead. Equal-style variables can specify formulas with various mathematical functions, and include :doc:`thermo_style ` command @@ -229,7 +231,7 @@ Fix style *efield/tip4p* can only be used with tip4p pair styles. Related commands """""""""""""""" -:doc:`fix addforce ` +:doc:`fix addforce `, :doc:`fix efield/lepton ` Default """"""" diff --git a/doc/src/fix_epot_lepton.rst b/doc/src/fix_efield_lepton.rst similarity index 79% rename from doc/src/fix_epot_lepton.rst rename to doc/src/fix_efield_lepton.rst index 4a9b4a8669..607a2ec8c5 100644 --- a/doc/src/fix_epot_lepton.rst +++ b/doc/src/fix_efield_lepton.rst @@ -1,138 +1,143 @@ -.. index:: fix epot/lepton - -fix epot/lepton command -======================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix ID group-ID epot/lepton V ... - -* ID, group-ID are documented in the :doc:`fix ` command -* style = *epot/lepton* -* V = electric potential (electric field * distance units) -* V must be a Lepton expression (see below) -* zero or more keyword/value pairs may be appended to args -* keyword = *region* or *step* - - .. parsed-literal:: - - *region* value = region-ID - region-ID = ID of region atoms must be in to have effect - *step* value = h - h = step size for numerical differentiation (distance units) - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix ex all epot/lepton "-E*x; E=1" - fix dexx all epot/lepton "-0.5*x^2" step 1 - fix yukawa all epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" step 1e-6 - fix infp all epot/lepton "-abs(x)" step 1 - - variable th equal 2*PI*ramp(0,1) - fix erot all epot/lepton "-(x*cos(v_th)+y*sin(v_th))" - -Description -""""""""""" - -.. versionadded:: TBD - -Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, -and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, -where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`) -due to this potential when the :doc:`fix_modify energy yes ` command is specified (see below). - -The `Lepton library `_, that the *epot/lepton* fix style interfaces with, evaluates -the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation -of :math:`V` and :math:`\vec{E}`, while the gradient force is computed using a central difference scheme - -.. math:: - - \vec{F} = \frac{|\vec{p}|}{2h} \left[ \vec{E}(\vec{x} + h \hat{p}) - \vec{E}(\vec{x} - h \hat{p}) \right] . - -The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS -recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must -be a function of only :math:`x, y, z`, which refer to the current *unwrapped* coordinates of the atoms to ensure continuity. -Special care must be taken when using this fix with periodic boundary conditions or box-changing commands. - ----------- - -.. include:: lepton_expression.rst - ----------- - -If the *region* keyword is used, the atom must also be in the specified -geometric :doc:`region ` in order to be affected by the potential. - -The *step* keyword is required when :doc:`atom_style dipole ` is used and the electric field is non-uniform. -If you only want to apply a uniform electric field, the :doc:`fix efield ` command will be faster. - ----------- - -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -No information about this fix is written to :doc:`binary restart files -`. - -The :doc:`fix_modify ` *energy* option is supported by this -fix to add the potential energy defined above to the global potential energy -of the system as part of :doc:`thermodynamic output `. -The default setting for this fix is :doc:`fix_modify energy no `. - -The :doc:`fix_modify ` *virial* option is supported by this -fix to add the contribution due to the added ***forces*** on charges and dipoles -to both the global pressure and per-atom stress of the system via the -:doc:`compute pressure ` and :doc:`compute stress/atom -` commands. The former can be accessed by -:doc:`thermodynamic output `. The default setting for -this fix is :doc:`fix_modify virial no `. - -The :doc:`fix_modify ` *respa* option is supported by this -fix. This allows to set at which level of the :doc:`r-RESPA ` -integrator the fix adding its forces. Default is the outermost level. - -This fix computes a global scalar and a global 3-vector of forces, -which can be accessed by various :doc:`output commands `. -The scalar is the potential energy discussed above. -The vector is the total force added to the group of atoms. -The scalar and vector values calculated by this fix are "extensive". - -This fix cannot be used with the *start/stop* keywords of -the :doc:`run ` command. - -The forces due to this fix are imposed during an energy minimization, -invoked by the :doc:`minimize ` command. You should not -specify force components with a variable that has time-dependence for -use with a minimizer, since the minimizer increments the timestep as -the iteration count during the minimization. - -.. note:: - - If you want the electric potential energy to be included in the - total potential energy of the system (the quantity being minimized), - you MUST enable the :doc:`fix_modify ` *energy* option for this fix. - ----------- - -Restrictions -"""""""""""" - -Fix style *epot/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package. -See the :doc:`Build package ` page for more info. - - -Related commands -"""""""""""""""" - -:doc:`fix efield ` - -Default -""""""" - -none +.. index:: fix efield/lepton + +fix efield/lepton command +========================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID efield/lepton V ... + +* ID, group-ID are documented in the :doc:`fix ` command +* style = *efield/lepton* +* V = electric potential (electric field * distance units) +* V must be a Lepton expression (see below) +* zero or more keyword/value pairs may be appended to args +* keyword = *region* or *step* + + .. parsed-literal:: + + *region* value = region-ID + region-ID = ID of region atoms must be in to have effect + *step* value = h + h = step size for numerical differentiation (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix ex all efield/lepton "-E*x; E=1" + fix dexx all efield/lepton "-0.5*x^2" step 1 + fix yukawa all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" step 1e-6 + fix infp all efield/lepton "-abs(x)" step 1 + + variable th equal 2*PI*ramp(0,1) + fix erot all efield/lepton "-(x*cos(v_th)+y*sin(v_th))" + +Description +""""""""""" + +.. versionadded:: TBD + +Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, +and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, +where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`) +due to this potential when the :doc:`fix_modify energy yes ` command is specified (see below). + +.. note:: + + This command should be used instead of :doc:`fix efield ` if you want to impose a non-uniform electric field on a system with dipoles + since the latter does not include the dipole force term. If you only have charges or if the electric field gradient is negligible, + :doc:`fix efield ` should be used since it is faster. + +The `Lepton library `_, that the *efield/lepton* fix style interfaces with, evaluates +the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation +of :math:`V` and :math:`\vec{E}`, while the gradient force is computed using a central difference scheme + +.. math:: + + \vec{F} = \frac{|\vec{p}|}{2h} \left[ \vec{E}(\vec{x} + h \hat{p}) - \vec{E}(\vec{x} - h \hat{p}) \right] . + +The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS +recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must +be a function of only :math:`x, y, z`, which refer to the current *unwrapped* coordinates of the atoms to ensure continuity. +Special care must be taken when using this fix with periodic boundary conditions or box-changing commands. + +---------- + +.. include:: lepton_expression.rst + +---------- + +If the *region* keyword is used, the atom must also be in the specified +geometric :doc:`region ` in order to be affected by the potential. + +The *step* keyword is required when :doc:`atom_style dipole ` is used and the electric field is non-uniform. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. + +The :doc:`fix_modify ` *energy* option is supported by this +fix to add the potential energy defined above to the global potential energy +of the system as part of :doc:`thermodynamic output `. +The default setting for this fix is :doc:`fix_modify energy no `. + +The :doc:`fix_modify ` *virial* option is supported by this +fix to add the contribution due to the added ***forces*** on charges and dipoles +to both the global pressure and per-atom stress of the system via the +:doc:`compute pressure ` and :doc:`compute stress/atom +` commands. The former can be accessed by +:doc:`thermodynamic output `. The default setting for +this fix is :doc:`fix_modify virial no `. + +The :doc:`fix_modify ` *respa* option is supported by this +fix. This allows to set at which level of the :doc:`r-RESPA ` +integrator the fix adding its forces. Default is the outermost level. + +This fix computes a global scalar and a global 3-vector of forces, +which can be accessed by various :doc:`output commands `. +The scalar is the potential energy discussed above. +The vector is the total force added to the group of atoms. +The scalar and vector values calculated by this fix are "extensive". + +This fix cannot be used with the *start/stop* keywords of +the :doc:`run ` command. + +The forces due to this fix are imposed during an energy minimization, +invoked by the :doc:`minimize ` command. You should not +specify force components with a variable that has time-dependence for +use with a minimizer, since the minimizer increments the timestep as +the iteration count during the minimization. + +.. note:: + + If you want the electric potential energy to be included in the + total potential energy of the system (the quantity being minimized), + you MUST enable the :doc:`fix_modify ` *energy* option for this fix. + +---------- + +Restrictions +"""""""""""" + +Fix style *efield/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. + + +Related commands +"""""""""""""""" + +:doc:`fix efield ` + +Default +""""""" + +none diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index ffbfecfef4..0708a14882 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1020,7 +1020,6 @@ eos epair epcc epl -epot Epp Epq eps diff --git a/examples/LEPTON/in.efield-lepton b/examples/LEPTON/in.efield-lepton new file mode 100644 index 0000000000..04ac5954ba --- /dev/null +++ b/examples/LEPTON/in.efield-lepton @@ -0,0 +1,49 @@ +# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions) + +units lj +atom_style hybrid sphere dipole +dimension 3 +boundary s s s +region box block -2 2 -2 2 -2 2 + +create_box 1 box +create_atoms 1 random 100 12345 NULL + +# need both mass settings due to hybrid atom style +mass 1 1.0 +set group all mass 1.0 +set group all diameter 0.1 + +set group all dipole/random 98934 0.01 +pair_style none + +velocity all create 0.0 87287 mom yes rot yes + +fix 1 all nve/sphere update dipole + +############################################################################################################### +## Yukawa potential +#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 + +## Gradually increasing uniform field +#variable E equal ramp(0,1) +#fix 2 all efield/lepton "-v_E*(x+y+z)" + +## Linear gradient field +fix 2 all efield/lepton "-1/6*x^3" step 1e-6 + +fix_modify 2 energy yes + +############################################################################################################### + +timestep 1e-3 + +compute erot all erotate/sphere +variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot +thermo_style custom step temp ke c_erot pe v_etotal +thermo 500 +thermo_modify norm no + +#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz + +run 10000 diff --git a/src/.gitignore b/src/.gitignore index e476c5ecf4..a82d747fee 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -95,8 +95,8 @@ /angle_lepton.h /dihedral_lepton.cpp /dihedral_lepton.h -/fix_epot_lepton.cpp -/fix_epot_lepton.h +/fix_efield_lepton.cpp +/fix_efield_lepton.h /fix_wall_lepton.cpp /fix_wall_lepton.h /lepton_utils.cpp diff --git a/src/LEPTON/fix_epot_lepton.cpp b/src/LEPTON/fix_epot_lepton.cpp deleted file mode 100644 index f0ead28b7e..0000000000 --- a/src/LEPTON/fix_epot_lepton.cpp +++ /dev/null @@ -1,495 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu - Modified from fix_efield -------------------------------------------------------------------------- */ - -#include "fix_epot_lepton.h" - -#include "atom.h" -#include "comm.h" -#include "domain.h" -#include "error.h" -#include "force.h" -#include "input.h" -#include "modify.h" -#include "region.h" -#include "respa.h" -#include "update.h" - -#include - -#include "Lepton.h" -#include "lepton_utils.h" - -using namespace LAMMPS_NS; -using namespace FixConst; - -#define EPSILON 1.0e-10 - -/* ---------------------------------------------------------------------- */ - -FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), idregion(nullptr), region(nullptr) -{ - if (domain->xperiodic || domain->yperiodic || domain->zperiodic) { - error->warning(FLERR, "Fix {} uses unwrapped coordinates", style); - } - if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error); - - scalar_flag = 1; - global_freq = 1; - extscalar = 1; - energy_global_flag = 1; - virial_global_flag = virial_peratom_flag = 1; - respa_level_support = 1; - ilevel_respa = 0; - - // optional args - int iarg = 4; - while (iarg < narg) { - if (strcmp(arg[iarg], "region") == 0) { - if (iarg + 2 > narg) - utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error); - region = domain->get_region_by_id(arg[iarg + 1]); - if (!region) error->all(FLERR, "Region {} for fix {} does not exist", arg[iarg + 1], style); - idregion = utils::strdup(arg[iarg + 1]); - iarg += 2; - } else if (strcmp(arg[iarg], "step") == 0) { - if (iarg + 2 > narg) - utils::missing_cmd_args(FLERR, std::string("fix ") + style + "step", error); - h = utils::numeric(FLERR, arg[iarg+1], false, lmp); - iarg += 2; - } else { - error->all(FLERR, "Unknown keyword for fix {} command: {}", style, arg[iarg]); - } - } - - // check validity of Lepton expression - // remove whitespace and quotes from expression string and then - // check if the expression can be parsed without error - expr = LeptonUtils::condense(arg[3]); - try { - auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)); - auto phi = parsed.createCompiledExpression(); - } catch (std::exception &e) { - error->all(FLERR, e.what()); - } - - force_flag = 0; - fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; -} - -/* ---------------------------------------------------------------------- */ - -FixEpotLepton::~FixEpotLepton() -{ - delete[] idregion; -} - -/* ---------------------------------------------------------------------- */ - -int FixEpotLepton::setmask() -{ - int mask = 0; - mask |= POST_FORCE; - mask |= POST_FORCE_RESPA; - mask |= MIN_POST_FORCE; - return mask; -} - -/* ---------------------------------------------------------------------- */ - -void FixEpotLepton::init() -{ - if (!atom->q_flag && !atom->mu_flag) - error->all(FLERR, "Fix {} requires atom attribute q or mu", style); - if (atom->mu_flag && !atom->torque_flag) - error->all(FLERR, "Dipoles must be finite-sized to rotate", style); - - // set index and check validity of region - if (idregion) { - region = domain->get_region_by_id(idregion); - if (!region) error->all(FLERR, "Region {} for fix {} does not exist", idregion, style); - } - - if (utils::strmatch(update->integrate_style, "^respa")) { - ilevel_respa = (dynamic_cast(update->integrate))->nlevels - 1; - if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa); - } - - // unit conversion factors and restrictions (see issue #1377) - char *unit_style = update->unit_style; - qe2f = force->qe2f; - mue2e = qe2f; - if (strcmp(unit_style, "electron") == 0 || strcmp(unit_style, "micro") == 0 || strcmp(unit_style, "nano") == 0) { - error->all(FLERR, "Fix {} does not support {} units", style, unit_style); - } -} - -/* ---------------------------------------------------------------------- */ - -void FixEpotLepton::setup(int vflag) -{ - if (utils::strmatch(update->integrate_style, "^respa")) { - auto respa = dynamic_cast(update->integrate); - respa->copy_flevel_f(ilevel_respa); - post_force_respa(vflag, ilevel_respa, 0); - respa->copy_f_flevel(ilevel_respa); - } else { - post_force(vflag); - } -} - -/* ---------------------------------------------------------------------- */ - -void FixEpotLepton::min_setup(int vflag) -{ - post_force(vflag); -} - -/* ---------------------------------------------------------------------- - Apply F = qE, - F = (mu . D) E, - T = mu x E -------------------------------------------------------------------------- */ - -void FixEpotLepton::post_force(int vflag) -{ - double **f = atom->f; - double **x = atom->x; - int *mask = atom->mask; - imageint *image = atom->image; - int nlocal = atom->nlocal; - - auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp)).optimize(); - Lepton::CompiledExpression phi; - auto dphi_x = parsed.differentiate("x").createCompiledExpression(); - auto dphi_y = parsed.differentiate("y").createCompiledExpression(); - auto dphi_z = parsed.differentiate("z").createCompiledExpression(); - std::vector dphis = {&dphi_x, &dphi_y, &dphi_z}; - - // check if reference to x, y, z exist - const std::array variableNames = {"x", "y", "z"}; - std::array phi_has_ref = {true, true, true}; - if (atom->q_flag){ - phi = parsed.createCompiledExpression(); - for (size_t i = 0; i < 3; i++) { - try { - phi.getVariableReference(variableNames[i]); - } - catch (Lepton::Exception &) { - phi_has_ref[i] = false; - } - } - } - std::vector> dphis_has_ref; - bool e_uniform = true; - for (auto &dphi : dphis) { - dphis_has_ref.push_back({false, false, false}); - for (size_t i = 0; i < 3; i++) { - try { - (*dphi).getVariableReference(variableNames[i]); - dphis_has_ref.back()[i] = true; - e_uniform = false; - } - catch (Lepton::Exception &) { - // do nothing - } - } - } - if (!e_uniform && atom->mu_flag && h < 0) { - error->all(FLERR, "Fix {} requires keyword `step' for dipoles in a non-uniform electric field", style); - } - - // virial setup - v_init(vflag); - - // update region if necessary - if (region) region->prematch(); - - // fsum[0] = "potential energy" for added force - // fsum[123] = extra force added to atoms - fsum[0] = fsum[1] = fsum[2] = fsum[3] = 0.0; - force_flag = 0; - - double ex, ey, ez; - double fx, fy, fz; - double v[6], unwrap[3]; - double xf, yf, zf, xb, yb, zb; - double exf, eyf, ezf, exb, eyb, ezb; - double tx, ty, tz; - double mu_norm, h_mu; - - if (atom->q_flag && atom->mu_flag) { - double *q = atom->q; - double **mu = atom->mu; - double **t = atom->torque; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - domain->unmap(x[i], image[i], unwrap); - - // evaluate e-field, used by q and mu - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; - } - ex = -dphi_x.evaluate(); - ey = -dphi_y.evaluate(); - ez = -dphi_z.evaluate(); - - if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; - if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; - if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; - - // charges - // force = q E - fx = qe2f * q[i] * ex; - fy = qe2f * q[i] * ey; - fz = qe2f * q[i] * ez; - // potential energy = q phi - fsum[0] += qe2f * q[i] * phi.evaluate(); - - // dipoles - mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); - if (mu_norm > EPSILON) { - // torque = mu cross E - t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]); - t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]); - t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); - // potential energy = - mu dot E - fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - - // force = (mu dot D) E - // using central difference method - h_mu = h / mu_norm; - - xf = unwrap[0] + h_mu * mu[i][0]; - yf = unwrap[1] + h_mu * mu[i][1]; - zf = unwrap[2] + h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; - } - exf = -dphi_x.evaluate(); - eyf = -dphi_y.evaluate(); - ezf = -dphi_z.evaluate(); - - xb = unwrap[0] - h_mu * mu[i][0]; - yb = unwrap[1] - h_mu * mu[i][1]; - zb = unwrap[2] - h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; - } - exb = -dphi_x.evaluate(); - eyb = -dphi_y.evaluate(); - ezb = -dphi_z.evaluate(); - - fx += qe2f * (exf - exb) / 2.0 / h_mu; - fy += qe2f * (eyf - eyb) / 2.0 / h_mu; - fz += qe2f * (ezf - ezb) / 2.0 / h_mu; - } - - f[i][0] += fx; - f[i][1] += fy; - f[i][2] += fz; - - fsum[1] += fx; - fsum[2] += fy; - fsum[3] += fz; - - if (evflag) { - v[0] = fx * unwrap[0]; - v[1] = fy * unwrap[1]; - v[2] = fz * unwrap[2]; - v[3] = fx * unwrap[1]; - v[4] = fx * unwrap[2]; - v[5] = fy * unwrap[2]; - v_tally(i, v); - } - } - } - } else if (atom->q_flag && !atom->mu_flag) { - double *q = atom->q; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - domain->unmap(x[i], image[i], unwrap); - - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; - } - ex = -dphi_x.evaluate(); - ey = -dphi_y.evaluate(); - ez = -dphi_z.evaluate(); - - if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; - if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; - if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; - - // force = q E - fx = qe2f * q[i] * ex; - fy = qe2f * q[i] * ey; - fz = qe2f * q[i] * ez; - // potential energy = q phi - fsum[0] += qe2f * q[i] * phi.evaluate(); - - f[i][0] += fx; - f[i][1] += fy; - f[i][2] += fz; - - fsum[1] += fx; - fsum[2] += fy; - fsum[3] += fz; - - if (evflag) { - v[0] = fx * unwrap[0]; - v[1] = fy * unwrap[1]; - v[2] = fz * unwrap[2]; - v[3] = fx * unwrap[1]; - v[4] = fx * unwrap[2]; - v[5] = fy * unwrap[2]; - v_tally(i, v); - } - } - } - } else if (!atom->q_flag && atom->mu_flag) { - double **mu = atom->mu; - double **t = atom->torque; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - - mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); - if (mu_norm > EPSILON) continue; - - domain->unmap(x[i], image[i], unwrap); - - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; - } - ex = -dphi_x.evaluate(); - ey = -dphi_y.evaluate(); - ez = -dphi_z.evaluate(); - - // torque = mu cross E - t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]); - t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]); - t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); - // potential energy = - mu dot E - fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - - // force = (mu dot D) E - // using central difference method - h_mu = h / sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); - - xf = unwrap[0] + h_mu * mu[i][0]; - yf = unwrap[1] + h_mu * mu[i][1]; - zf = unwrap[2] + h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; - } - exf = -dphi_x.evaluate(); - eyf = -dphi_y.evaluate(); - ezf = -dphi_z.evaluate(); - - xb = unwrap[0] - h_mu * mu[i][0]; - yb = unwrap[1] - h_mu * mu[i][1]; - zb = unwrap[2] - h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; - } - exb = -dphi_x.evaluate(); - eyb = -dphi_y.evaluate(); - ezb = -dphi_z.evaluate(); - - fx = qe2f * (exf - exb) / 2.0 / h_mu; - fy = qe2f * (eyf - eyb) / 2.0 / h_mu; - fz = qe2f * (ezf - ezb) / 2.0 / h_mu; - - f[i][0] += fx; - f[i][1] += fy; - f[i][2] += fz; - - fsum[1] += fx; - fsum[2] += fy; - fsum[3] += fz; - - if (evflag) { - v[0] = fx * unwrap[0]; - v[1] = fy * unwrap[1]; - v[2] = fz * unwrap[2]; - v[3] = fx * unwrap[1]; - v[4] = fx * unwrap[2]; - v[5] = fy * unwrap[2]; - v_tally(i, v); - } - } - } - } -} - -/* ---------------------------------------------------------------------- */ - -void FixEpotLepton::post_force_respa(int vflag, int ilevel, int /*iloop*/) -{ - if (ilevel == ilevel_respa) post_force(vflag); -} - -/* ---------------------------------------------------------------------- */ - -void FixEpotLepton::min_post_force(int vflag) -{ - post_force(vflag); -} - -/* ---------------------------------------------------------------------- - return energy added by fix -------------------------------------------------------------------------- */ - -double FixEpotLepton::compute_scalar() -{ - if (force_flag == 0) { - MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world); - force_flag = 1; - } - return fsum_all[0]; -} - -/* ---------------------------------------------------------------------- - return total extra force due to fix -------------------------------------------------------------------------- */ - -double FixEpotLepton::compute_vector(int n) -{ - if (force_flag == 0) { - MPI_Allreduce(fsum, fsum_all, 4, MPI_DOUBLE, MPI_SUM, world); - force_flag = 1; - } - return fsum_all[n + 1]; -} diff --git a/src/LEPTON/fix_epot_lepton.h b/src/LEPTON/fix_epot_lepton.h deleted file mode 100644 index d4f12915fa..0000000000 --- a/src/LEPTON/fix_epot_lepton.h +++ /dev/null @@ -1,60 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://www.lammps.org/, Sandia National Laboratories - LAMMPS development team: developers@lammps.org - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- -Contributing author: Gabriel Alkuino (Syracuse University) - gsalkuin@syr.edu -Modified from fix_efield -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS -// clang-format off -FixStyle(epot/lepton,FixEpotLepton); -// clang-format on -#else - -#ifndef LMP_FIX_EPOT_LEPTON_H -#define LMP_FIX_EPOT_LEPTON_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixEpotLepton : public Fix { - - public: - FixEpotLepton(class LAMMPS *, int, char **); - ~FixEpotLepton() override; - int setmask() override; - void init() override; - void setup(int) override; - void min_setup(int) override; - void post_force(int) override; - void post_force_respa(int, int, int) override; - void min_post_force(int) override; - double compute_scalar() override; - double compute_vector(int) override; - - protected: - char *idregion; - class Region *region; - int ilevel_respa; - std::string expr; - - int force_flag; - double h = -1.0; - double qe2f, mue2e; - double fsum[4], fsum_all[4]; -}; -} // namespace LAMMPS_NS -#endif -#endif diff --git a/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml b/unittest/force-styles/tests/fix-timestep-efield_lepton.yaml similarity index 95% rename from unittest/force-styles/tests/fix-timestep-epot_lepton.yaml rename to unittest/force-styles/tests/fix-timestep-efield_lepton.yaml index 0884ae895f..c6f80af274 100644 --- a/unittest/force-styles/tests/fix-timestep-epot_lepton.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_lepton.yaml @@ -1,77 +1,78 @@ ---- -lammps_version: 27 Jun 2024 -date_generated: Tue Sep 17 08:38:51 2024 -epsilon: 2e-13 -skip_tests: -prerequisites: ! | - atom full - fix efield -pre_commands: ! "" -post_commands: ! | - region half block 0 EDGE EDGE EDGE EDGE EDGE - fix move all nve - fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" -input_file: in.fourmol -natoms: 29 -global_scalar: 1.6704454516566274 -run_pos: ! |2 - 1 -2.7045174040786113e-01 2.4911873718363386e+00 -1.6695654631491835e-01 - 2 3.1004221019407835e-01 2.9612623619618166e+00 -8.5467074498303619e-01 - 3 -7.0398277208953364e-01 1.2305442007296870e+00 -6.2777337959095758e-01 - 4 -1.5818277418447926e+00 1.4837528245352911e+00 -1.2538808796681880e+00 - 5 -9.0729118448236790e-01 9.2661863916543652e-01 3.9958383542336978e-01 - 6 2.4837968642651539e-01 2.8318965710323424e-01 -1.2316675533799510e+00 - 7 3.4143233737928985e-01 -2.2652080889821399e-02 -2.5292246648830696e+00 - 8 1.1742106633496632e+00 -4.8857819177533296e-01 -6.3774855832878818e-01 - 9 1.3804619006746952e+00 -2.5282186304504617e-01 2.8361638661486044e-01 - 10 2.0510714422715428e+00 -1.4603992238436605e+00 -9.8323613298241641e-01 - 11 1.7878067664442001e+00 -1.9921902225913919e+00 -1.8890639278278800e+00 - 12 3.0062962291402449e+00 -4.9013271581056822e-01 -1.6231874104184338e+00 - 13 4.0515414154880354e+00 -8.9202039400328714e-01 -1.6400010189207204e+00 - 14 2.6066986955414859e+00 -4.1789289874186603e-01 -2.6634027530740045e+00 - 15 2.9695346087268195e+00 5.5422728642528218e-01 -1.2342046800948778e+00 - 16 2.6747089246970055e+00 -2.4124172919180635e+00 -2.3435358040545039e-02 - 17 2.2153515161424591e+00 -2.0897925974376559e+00 1.1963115055447653e+00 - 18 2.1369701703995672e+00 3.0158507413483879e+00 -3.5179348337128169e+00 - 19 1.5355837136075503e+00 2.6255292355356850e+00 -4.2353987779858899e+00 - 20 2.7727573005675157e+00 3.6923910449606199e+00 -3.9330842459130921e+00 - 21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00 - 22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00 - 23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00 - 24 2.0689243582420707e+00 3.1513346907257525e+00 3.1550389754825381e+00 - 25 1.3045351331495809e+00 3.2665125705836533e+00 2.5111855257438469e+00 - 26 2.5809237402711407e+00 4.0117602605482343e+00 3.2212060529090203e+00 - 27 -1.9611343130355228e+00 -4.3563411931353464e+00 2.1098293115521636e+00 - 28 -2.7473562684513140e+00 -4.0200819932378886e+00 1.5830052163433823e+00 - 29 -1.3126000191359133e+00 -3.5962518039481126e+00 2.2746342468736911e+00 -run_vel: ! |2 - 1 8.1748902719248895e-03 1.6488825063890555e-02 4.7920575746796803e-03 - 2 5.4511084007743318e-03 5.2051261388670498e-03 -1.4434422725438370e-03 - 3 -8.2274804663814219e-03 -1.2934351097927732e-02 -4.0974640813287184e-03 - 4 -3.7810439919825625e-03 -6.5599673887508873e-03 -1.1281975069807595e-03 - 5 -1.1114610957297140e-02 -9.7941960094448405e-03 -2.8000606969231651e-03 - 6 -3.9614471141667384e-02 4.6885125158393097e-02 3.6916688468892268e-02 - 7 9.0823633550694307e-04 -1.0137209973964618e-02 -5.1576821598862101e-02 - 8 7.7662077312228937e-03 -3.3034358179113549e-03 3.4641870510036560e-02 - 9 1.9711566942801151e-03 3.6632927647716452e-03 1.5119486507285342e-02 - 10 2.9189761590759169e-02 -2.9234948386605512e-02 -1.5014329233453094e-02 - 11 -4.7800378310285741e-03 -3.7519133265433713e-03 -2.3499734597008941e-03 - 12 2.2651912734175032e-03 -3.4688766322378106e-04 -3.0617028612628929e-03 - 13 2.7541524307768692e-03 5.8168212242409026e-03 -7.9509320189794788e-04 - 14 3.5269195768251409e-03 -5.7943367272026312e-03 -3.9501557653067150e-03 - 15 -1.8489707819649144e-03 -5.8542853523402688e-03 6.2913780244787517e-03 - 16 1.8687298458400135e-02 -1.3267695591612149e-02 -4.5638131306342533e-02 - 17 -1.2902476276599238e-02 9.7586450769834993e-03 3.7292773489970149e-02 - 18 -8.0065797284243809e-04 -8.6270476160336701e-04 -1.4483040521307380e-03 - 19 1.2452390811276265e-03 -2.5061097157054544e-03 7.2998631050251199e-03 - 20 3.5930060220586732e-03 3.6938860299406654e-03 3.2322732694668697e-03 - 21 -1.4689220345082588e-03 -2.7352130061578030e-04 7.0581623990333337e-04 - 22 -7.0694199253619090e-03 -4.2577148926459460e-03 2.8079117595322244e-04 - 23 6.0446963119181341e-03 -1.4000131615895693e-03 2.5819754845648850e-03 - 24 3.1926367864219455e-04 -9.9445665025542493e-04 1.4999996888246658e-04 - 25 1.3789754587624503e-04 -4.4335894897561037e-03 -8.1808136628206090e-04 - 26 2.0485904035354775e-03 2.7813358632583834e-03 4.3245727149805969e-03 - 27 4.5604120337294426e-04 -1.0305523013893942e-03 2.1188058337867958e-04 - 28 -6.2544520861285771e-03 1.4127711177082084e-03 -1.8429821885090839e-03 - 29 6.4110631550796319e-04 3.1273432723457764e-03 3.7253671103666878e-03 -... +--- +lammps_version: 29 Aug 2024 +tags: generated +date_generated: Tue Nov 12 08:53:18 2024 +epsilon: 2e-13 +skip_tests: +prerequisites: ! | + atom full + fix efield +pre_commands: ! "" +post_commands: ! | + region half block 0 EDGE EDGE EDGE EDGE EDGE + fix move all nve + fix test solute efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" +input_file: in.fourmol +natoms: 29 +global_scalar: 1.6704454516566274 +run_pos: ! |2 + 1 -2.7045174040786113e-01 2.4911873718363386e+00 -1.6695654631491835e-01 + 2 3.1004221019407835e-01 2.9612623619618166e+00 -8.5467074498303619e-01 + 3 -7.0398277208953364e-01 1.2305442007296870e+00 -6.2777337959095758e-01 + 4 -1.5818277418447926e+00 1.4837528245352911e+00 -1.2538808796681880e+00 + 5 -9.0729118448236790e-01 9.2661863916543652e-01 3.9958383542336978e-01 + 6 2.4837968642651539e-01 2.8318965710323424e-01 -1.2316675533799510e+00 + 7 3.4143233737928985e-01 -2.2652080889821399e-02 -2.5292246648830696e+00 + 8 1.1742106633496632e+00 -4.8857819177533296e-01 -6.3774855832878818e-01 + 9 1.3804619006746952e+00 -2.5282186304504617e-01 2.8361638661486044e-01 + 10 2.0510714422715428e+00 -1.4603992238436605e+00 -9.8323613298241641e-01 + 11 1.7878067664442001e+00 -1.9921902225913919e+00 -1.8890639278278800e+00 + 12 3.0062962291402449e+00 -4.9013271581056822e-01 -1.6231874104184338e+00 + 13 4.0515414154880354e+00 -8.9202039400328714e-01 -1.6400010189207204e+00 + 14 2.6066986955414859e+00 -4.1789289874186603e-01 -2.6634027530740045e+00 + 15 2.9695346087268195e+00 5.5422728642528218e-01 -1.2342046800948778e+00 + 16 2.6747089246970055e+00 -2.4124172919180635e+00 -2.3435358040545039e-02 + 17 2.2153515161424591e+00 -2.0897925974376559e+00 1.1963115055447653e+00 + 18 2.1369701703995672e+00 3.0158507413483879e+00 -3.5179348337128169e+00 + 19 1.5355837136075503e+00 2.6255292355356850e+00 -4.2353987779858899e+00 + 20 2.7727573005675157e+00 3.6923910449606199e+00 -3.9330842459130921e+00 + 21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00 + 22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00 + 23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00 + 24 2.0689243582420707e+00 3.1513346907257525e+00 3.1550389754825381e+00 + 25 1.3045351331495809e+00 3.2665125705836533e+00 2.5111855257438469e+00 + 26 2.5809237402711407e+00 4.0117602605482343e+00 3.2212060529090203e+00 + 27 -1.9611343130355228e+00 -4.3563411931353464e+00 2.1098293115521636e+00 + 28 -2.7473562684513140e+00 -4.0200819932378886e+00 1.5830052163433823e+00 + 29 -1.3126000191359133e+00 -3.5962518039481126e+00 2.2746342468736911e+00 +run_vel: ! |2 + 1 8.1748902719248895e-03 1.6488825063890555e-02 4.7920575746796803e-03 + 2 5.4511084007743318e-03 5.2051261388670498e-03 -1.4434422725438370e-03 + 3 -8.2274804663814219e-03 -1.2934351097927732e-02 -4.0974640813287184e-03 + 4 -3.7810439919825625e-03 -6.5599673887508873e-03 -1.1281975069807595e-03 + 5 -1.1114610957297140e-02 -9.7941960094448405e-03 -2.8000606969231651e-03 + 6 -3.9614471141667384e-02 4.6885125158393097e-02 3.6916688468892268e-02 + 7 9.0823633550694307e-04 -1.0137209973964618e-02 -5.1576821598862101e-02 + 8 7.7662077312228937e-03 -3.3034358179113549e-03 3.4641870510036560e-02 + 9 1.9711566942801151e-03 3.6632927647716452e-03 1.5119486507285342e-02 + 10 2.9189761590759169e-02 -2.9234948386605512e-02 -1.5014329233453094e-02 + 11 -4.7800378310285741e-03 -3.7519133265433713e-03 -2.3499734597008941e-03 + 12 2.2651912734175032e-03 -3.4688766322378106e-04 -3.0617028612628929e-03 + 13 2.7541524307768692e-03 5.8168212242409026e-03 -7.9509320189794788e-04 + 14 3.5269195768251409e-03 -5.7943367272026312e-03 -3.9501557653067150e-03 + 15 -1.8489707819649144e-03 -5.8542853523402688e-03 6.2913780244787517e-03 + 16 1.8687298458400135e-02 -1.3267695591612149e-02 -4.5638131306342533e-02 + 17 -1.2902476276599238e-02 9.7586450769834993e-03 3.7292773489970149e-02 + 18 -8.0065797284243809e-04 -8.6270476160336701e-04 -1.4483040521307380e-03 + 19 1.2452390811276265e-03 -2.5061097157054544e-03 7.2998631050251199e-03 + 20 3.5930060220586732e-03 3.6938860299406654e-03 3.2322732694668697e-03 + 21 -1.4689220345082588e-03 -2.7352130061578030e-04 7.0581623990333337e-04 + 22 -7.0694199253619090e-03 -4.2577148926459460e-03 2.8079117595322244e-04 + 23 6.0446963119181341e-03 -1.4000131615895693e-03 2.5819754845648850e-03 + 24 3.1926367864219455e-04 -9.9445665025542493e-04 1.4999996888246658e-04 + 25 1.3789754587624503e-04 -4.4335894897561037e-03 -8.1808136628206090e-04 + 26 2.0485904035354775e-03 2.7813358632583834e-03 4.3245727149805969e-03 + 27 4.5604120337294426e-04 -1.0305523013893942e-03 2.1188058337867958e-04 + 28 -6.2544520861285771e-03 1.4127711177082084e-03 -1.8429821885090839e-03 + 29 6.4110631550796319e-04 3.1273432723457764e-03 3.7253671103666878e-03 +... diff --git a/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_lepton_region.yaml similarity index 94% rename from unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml rename to unittest/force-styles/tests/fix-timestep-efield_lepton_region.yaml index 5d7c95a0fd..b2275f047b 100644 --- a/unittest/force-styles/tests/fix-timestep-epot_lepton_region.yaml +++ b/unittest/force-styles/tests/fix-timestep-efield_lepton_region.yaml @@ -1,77 +1,78 @@ ---- -lammps_version: 27 Jun 2024 -date_generated: Tue Sep 17 08:42:57 2024 -epsilon: 2e-13 -skip_tests: -prerequisites: ! | - atom full - fix efield -pre_commands: ! "" -post_commands: ! | - region half block 0 EDGE EDGE EDGE EDGE EDGE - fix move all nve - fix test solute epot/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" region half -input_file: in.fourmol -natoms: 29 -global_scalar: 1.6224257709052041 -run_pos: ! |2 - 1 -2.7045550227503484e-01 2.4912161552650542e+00 -1.6695870672991683e-01 - 2 3.1004259198805995e-01 2.9612627263370541e+00 -8.5467109039916112e-01 - 3 -7.0398509489328243e-01 1.2305505728672561e+00 -6.2777617667397034e-01 - 4 -1.5818160259170788e+00 1.4837409852928742e+00 -1.2538708748776086e+00 - 5 -9.0719735527200218e-01 9.2652068440082169e-01 3.9954204708150570e-01 - 6 2.4837966543189102e-01 2.8318973351568738e-01 -1.2316676191454061e+00 - 7 3.4143233915513954e-01 -2.2652082568946554e-02 -2.5292246658165061e+00 - 8 1.1742106609334979e+00 -4.8857818923052260e-01 -6.3774855737315483e-01 - 9 1.3804619006758012e+00 -2.5282186302388332e-01 2.8361638664582128e-01 - 10 2.0510714422251031e+00 -1.4603992237831411e+00 -9.8323613295984091e-01 - 11 1.7878067664437562e+00 -1.9921902225910537e+00 -1.8890639278278771e+00 - 12 3.0062962291411979e+00 -4.9013271581129958e-01 -1.6231874104189474e+00 - 13 4.0515414154880700e+00 -8.9202039400332667e-01 -1.6400010189207255e+00 - 14 2.6066986955415903e+00 -4.1789289874193392e-01 -2.6634027530740991e+00 - 15 2.9695346087273786e+00 5.5422728642511987e-01 -1.2342046800950848e+00 - 16 2.6747089246973057e+00 -2.4124172919184503e+00 -2.3435358040670606e-02 - 17 2.2153515161430364e+00 -2.0897925974384783e+00 1.1963115055450686e+00 - 18 2.1369701703991302e+00 3.0158507413490390e+00 -3.5179348337124896e+00 - 19 1.5355837136075265e+00 2.6255292355357338e+00 -4.2353987779858606e+00 - 20 2.7727573005674877e+00 3.6923910449606310e+00 -3.9330842459130633e+00 - 21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00 - 22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00 - 23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00 - 24 2.0689243582419663e+00 3.1513346907264923e+00 3.1550389754824169e+00 - 25 1.3045351331492137e+00 3.2665125705841698e+00 2.5111855257432798e+00 - 26 2.5809237402711096e+00 4.0117602605482601e+00 3.2212060529089785e+00 - 27 -1.9611343130355403e+00 -4.3563411931354130e+00 2.1098293115521884e+00 - 28 -2.7473562684513166e+00 -4.0200819932378939e+00 1.5830052163433843e+00 - 29 -1.3126000191359157e+00 -3.5962518039481259e+00 2.2746342468736964e+00 -run_vel: ! |2 - 1 8.1707610252536762e-03 1.6516729522797459e-02 4.7898444127747793e-03 - 2 5.4518750405498674e-03 5.2058557730251687e-03 -1.4441331386370641e-03 - 3 -8.2289377254294322e-03 -1.2927459179389453e-02 -4.1002423460516626e-03 - 4 -3.7700883579582412e-03 -6.5718761179186279e-03 -1.1180449896675260e-03 - 5 -1.1021377362739846e-02 -9.8914014766124762e-03 -2.8411972311159365e-03 - 6 -3.9614514600574871e-02 4.6885283311817079e-02 3.6916556408268048e-02 - 7 9.0823995329068752e-04 -1.0137213428025349e-02 -5.1576824114592634e-02 - 8 7.7662014866174776e-03 -3.3034295723750589e-03 3.4641871541434638e-02 - 9 1.9711566911953310e-03 3.6632928332818136e-03 1.5119486593282045e-02 - 10 2.9189761435066477e-02 -2.9234948184549876e-02 -1.5014329155936850e-02 - 11 -4.7800378317950521e-03 -3.7519133256272356e-03 -2.3499734593625606e-03 - 12 2.2651912749160931e-03 -3.4688766464208300e-04 -3.0617028620660344e-03 - 13 2.7541524308356854e-03 5.8168212241007178e-03 -7.9509320188147147e-04 - 14 3.5269195770455336e-03 -5.7943367273509527e-03 -3.9501557655038776e-03 - 15 -1.8489707807796338e-03 -5.8542853526596435e-03 6.2913780240085072e-03 - 16 1.8687298458816809e-02 -1.3267695592172753e-02 -4.5638131306663686e-02 - 17 -1.2902476275417624e-02 9.7586450753110940e-03 3.7292773490567067e-02 - 18 -8.0065797374504898e-04 -8.6270476028742454e-04 -1.4483040514595652e-03 - 19 1.2452390810788788e-03 -2.5061097156065682e-03 7.2998631050903854e-03 - 20 3.5930060220034791e-03 3.6938860299639783e-03 3.2322732695251408e-03 - 21 -1.4689220345081530e-03 -2.7352130061585414e-04 7.0581623990322755e-04 - 22 -7.0694199253619021e-03 -4.2577148926459503e-03 2.8079117595321425e-04 - 23 6.0446963119181419e-03 -1.4000131615895712e-03 2.5819754845648798e-03 - 24 3.1926367843162763e-04 -9.9445664874966543e-04 1.4999996864545090e-04 - 25 1.3789754514824566e-04 -4.4335894886887352e-03 -8.1808136740210897e-04 - 26 2.0485904034778955e-03 2.7813358633230435e-03 4.3245727148973397e-03 - 27 4.5604120333659156e-04 -1.0305523015253445e-03 2.1188058342984497e-04 - 28 -6.2544520861335402e-03 1.4127711176935673e-03 -1.8429821885043371e-03 - 29 6.4110631550259628e-04 3.1273432723195943e-03 3.7253671103774067e-03 -... +--- +lammps_version: 29 Aug 2024 +tags: generated +date_generated: Tue Nov 12 08:53:32 2024 +epsilon: 2e-13 +skip_tests: +prerequisites: ! | + atom full + fix efield +pre_commands: ! "" +post_commands: ! | + region half block 0 EDGE EDGE EDGE EDGE EDGE + fix move all nve + fix test solute efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" region half +input_file: in.fourmol +natoms: 29 +global_scalar: 1.6224257709052041 +run_pos: ! |2 + 1 -2.7045550227503484e-01 2.4912161552650542e+00 -1.6695870672991683e-01 + 2 3.1004259198805995e-01 2.9612627263370541e+00 -8.5467109039916112e-01 + 3 -7.0398509489328243e-01 1.2305505728672561e+00 -6.2777617667397034e-01 + 4 -1.5818160259170788e+00 1.4837409852928742e+00 -1.2538708748776086e+00 + 5 -9.0719735527200218e-01 9.2652068440082169e-01 3.9954204708150570e-01 + 6 2.4837966543189102e-01 2.8318973351568738e-01 -1.2316676191454061e+00 + 7 3.4143233915513954e-01 -2.2652082568946554e-02 -2.5292246658165061e+00 + 8 1.1742106609334979e+00 -4.8857818923052260e-01 -6.3774855737315483e-01 + 9 1.3804619006758012e+00 -2.5282186302388332e-01 2.8361638664582128e-01 + 10 2.0510714422251031e+00 -1.4603992237831411e+00 -9.8323613295984091e-01 + 11 1.7878067664437562e+00 -1.9921902225910537e+00 -1.8890639278278771e+00 + 12 3.0062962291411979e+00 -4.9013271581129958e-01 -1.6231874104189474e+00 + 13 4.0515414154880700e+00 -8.9202039400332667e-01 -1.6400010189207255e+00 + 14 2.6066986955415903e+00 -4.1789289874193392e-01 -2.6634027530740991e+00 + 15 2.9695346087273786e+00 5.5422728642511987e-01 -1.2342046800950848e+00 + 16 2.6747089246973057e+00 -2.4124172919184503e+00 -2.3435358040670606e-02 + 17 2.2153515161430364e+00 -2.0897925974384783e+00 1.1963115055450686e+00 + 18 2.1369701703991302e+00 3.0158507413490390e+00 -3.5179348337124896e+00 + 19 1.5355837136075265e+00 2.6255292355357338e+00 -4.2353987779858606e+00 + 20 2.7727573005674877e+00 3.6923910449606310e+00 -3.9330842459130633e+00 + 21 4.9040128073216458e+00 -4.0752348172972228e+00 -3.6210314709902178e+00 + 22 4.3582355554441330e+00 -4.2126119427287785e+00 -4.4612844196314905e+00 + 23 5.7439382849308398e+00 -3.5821957939275575e+00 -3.8766361295936442e+00 + 24 2.0689243582419663e+00 3.1513346907264923e+00 3.1550389754824169e+00 + 25 1.3045351331492137e+00 3.2665125705841698e+00 2.5111855257432798e+00 + 26 2.5809237402711096e+00 4.0117602605482601e+00 3.2212060529089785e+00 + 27 -1.9611343130355403e+00 -4.3563411931354130e+00 2.1098293115521884e+00 + 28 -2.7473562684513166e+00 -4.0200819932378939e+00 1.5830052163433843e+00 + 29 -1.3126000191359157e+00 -3.5962518039481259e+00 2.2746342468736964e+00 +run_vel: ! |2 + 1 8.1707610252536762e-03 1.6516729522797459e-02 4.7898444127747793e-03 + 2 5.4518750405498674e-03 5.2058557730251687e-03 -1.4441331386370641e-03 + 3 -8.2289377254294322e-03 -1.2927459179389453e-02 -4.1002423460516626e-03 + 4 -3.7700883579582412e-03 -6.5718761179186279e-03 -1.1180449896675260e-03 + 5 -1.1021377362739846e-02 -9.8914014766124762e-03 -2.8411972311159365e-03 + 6 -3.9614514600574871e-02 4.6885283311817079e-02 3.6916556408268048e-02 + 7 9.0823995329068752e-04 -1.0137213428025349e-02 -5.1576824114592634e-02 + 8 7.7662014866174776e-03 -3.3034295723750589e-03 3.4641871541434638e-02 + 9 1.9711566911953310e-03 3.6632928332818136e-03 1.5119486593282045e-02 + 10 2.9189761435066477e-02 -2.9234948184549876e-02 -1.5014329155936850e-02 + 11 -4.7800378317950521e-03 -3.7519133256272356e-03 -2.3499734593625606e-03 + 12 2.2651912749160931e-03 -3.4688766464208300e-04 -3.0617028620660344e-03 + 13 2.7541524308356854e-03 5.8168212241007178e-03 -7.9509320188147147e-04 + 14 3.5269195770455336e-03 -5.7943367273509527e-03 -3.9501557655038776e-03 + 15 -1.8489707807796338e-03 -5.8542853526596435e-03 6.2913780240085072e-03 + 16 1.8687298458816809e-02 -1.3267695592172753e-02 -4.5638131306663686e-02 + 17 -1.2902476275417624e-02 9.7586450753110940e-03 3.7292773490567067e-02 + 18 -8.0065797374504898e-04 -8.6270476028742454e-04 -1.4483040514595652e-03 + 19 1.2452390810788788e-03 -2.5061097156065682e-03 7.2998631050903854e-03 + 20 3.5930060220034791e-03 3.6938860299639783e-03 3.2322732695251408e-03 + 21 -1.4689220345081530e-03 -2.7352130061585414e-04 7.0581623990322755e-04 + 22 -7.0694199253619021e-03 -4.2577148926459503e-03 2.8079117595321425e-04 + 23 6.0446963119181419e-03 -1.4000131615895712e-03 2.5819754845648798e-03 + 24 3.1926367843162763e-04 -9.9445664874966543e-04 1.4999996864545090e-04 + 25 1.3789754514824566e-04 -4.4335894886887352e-03 -8.1808136740210897e-04 + 26 2.0485904034778955e-03 2.7813358633230435e-03 4.3245727148973397e-03 + 27 4.5604120333659156e-04 -1.0305523015253445e-03 2.1188058342984497e-04 + 28 -6.2544520861335402e-03 1.4127711176935673e-03 -1.8429821885043371e-03 + 29 6.4110631550259628e-04 3.1273432723195943e-03 3.7253671103774067e-03 +... From 335069f1cae6ad3f16382171954ce75a9431e076 Mon Sep 17 00:00:00 2001 From: soniasalomoni Date: Tue, 10 Dec 2024 17:25:39 +0100 Subject: [PATCH 21/51] implemented d3 pair style --- doc/src/pair_d3.rst | 140 + src/EXTRA-PAIR/pair_d3.cpp | 1143 + src/EXTRA-PAIR/pair_d3.h | 96 + src/EXTRA-PAIR/pair_d3_pars.h | 32483 ++++++++++++++++ .../force-styles/tests/manybody-pair-d3.yaml | 155 + 5 files changed, 34017 insertions(+) create mode 100644 doc/src/pair_d3.rst create mode 100644 src/EXTRA-PAIR/pair_d3.cpp create mode 100644 src/EXTRA-PAIR/pair_d3.h create mode 100644 src/EXTRA-PAIR/pair_d3_pars.h create mode 100644 unittest/force-styles/tests/manybody-pair-d3.yaml diff --git a/doc/src/pair_d3.rst b/doc/src/pair_d3.rst new file mode 100644 index 0000000000..6b5d0325df --- /dev/null +++ b/doc/src/pair_d3.rst @@ -0,0 +1,140 @@ +.. index:: pair_style d3 +.. + .. index:: pair_style d3/kk + +pair_style d3 command +===================== +.. + Accelerator Variants: *d3/kk* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style d3 damping functional cutoff cn_cutoff + +* damping = damping function: *zero*, *zerom*, *bj*, or *bjm* +* functional = XC functional form: *pbe*, *pbe0*, etc. +* cutoff = global cutoff (distance units) +* cn_cutoff = coordination number cutoff (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style d3 zero pbe 30.0 20.0 + pair_coeff * * C + +Description +""""""""""" + +Style *d3* computes the dispersion energy-correction used in the DFT-D3 +method of Grimme :ref:`(Grimme1) `. + +The energy contribution :math:`E_i` for an atom :math:`i` is given by: + +.. math:: + + E_i = \frac{1}{2} \sum_{j \neq i} \big( + s_6 \frac{C_{6,ij}}{r^6_{ij}} f_6^{damp}(r_{ij}) + + s_8 \frac{C_{8,ij}}{r^8_{ij}} f_8^{damp}(r_{ij}) \big) + +where :math:`C_n` is the averaged, geometry-dependent nth-order dispersion +coefficient for atom pair :math:`ij`, :math:`r_{ij}` their internuclear distance, +:math:`s_n` are XC functional-dependent scaling factor, and :math:`f_n^{damp}` are +damping functions. + +N.B.: in the current version of the code, it is *not* possible to calculate three-body +dispersion contributions, according for example to the Axilrod-Teller-Muto model. + +Available damping functions are the original "zero-damping" :ref:`(Grimme1) `, +Becke-Johnson damping :ref:`(Grimme2) `, and their revised forms :ref:`(Sherrill) `. + +Available XC functional scaling factors are listed in the table below, and depend on +the selected damping function. + ++------------------+--------------------------------------------------------------------------------+ +| Damping function | XC functional | ++==================+================================================================================+ +| | | | slater-dirac-exchange, b-lyp, b-p, b97-d, revpbe, pbe, pbesol, rpw86-pbe, | +| | | | rpbe, tpss, b3-lyp, pbe0, hse06, revpbe38, pw6b95, tpss0, b2-plyp, pwpb95, | +| | zero | | b2gp-plyp, ptpss, hf, mpwlyp, bpbe, bh-lyp, tpssh, pwb6k, b1b95, bop, o-lyp, | +| | | | o-pbe, ssb, revssb, otpss, b3pw91, revpbe0, pbe38, mpw1b95, mpwb1k, bmk, | +| | | | cam-b3lyp, lc-wpbe, m05, m052x, m06l, m06, m062x, m06hf, hcth120 | ++------------------+--------------------------------------------------------------------------------+ +| zerom | b2-plyp, b3-lyp, b97-d, b-lyp, b-p, pbe, pbe0, lc-wpbe | ++------------------+--------------------------------------------------------------------------------+ +| | | | b-p, b-lyp, revpbe, rpbe, b97-d, pbe, rpw86-pbe, b3-lyp, tpss, hf, tpss0, | +| | | | pbe0, hse06, revpbe38, pw6b95, b2-plyp, dsd-blyp, dsd-blyp-fc, bop, mpwlyp, | +| | bj | | o-lyp, pbesol, bpbe, opbe, ssb, revssb, otpss, b3pw91, bh-lyp, revpbe0, | +| | | | tpssh, mpw1b95, pwb6k, b1b95, bmk, cam-b3lyp, lc-wpbe, b2gp-plyp, ptpss, | +| | | | pwpb95, hf/mixed, hf/sv, hf/minis, b3lyp/6-31gd, hcth120, pw1pw, pwgga, | +| | | | hsesol, hf3c, hf3cv, pbeh3c, pbeh-3c | ++------------------+--------------------------------------------------------------------------------+ +| bjm | b2-plyp, b3-lyp, b97-d, b-lyp, b-p, pbe, pbe0, lc-wpbe | ++------------------+--------------------------------------------------------------------------------+ + + +This style is primarly supposed to be used combined with a machine-learned +interatomic potential trained on a DFT dataset (the selected XC functional +should be chosen accordingly) via the *pair_style hybrid* command. + +Coefficients +"""""""""""" + +All the required coefficients are already stored internally, in the pair_d3_pars.h file. +The only information to provide are the chemical symbols of the atoms. +The number of chemical symbols given must be equal to the number of atom types +used and should match their ordering. + + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support mixing since all parameters are explicit for each pair. + +This pair style does not support the :doc:`pair_modify` shift, table, and tail options. + +This pair style does not write its information to :doc:`binary restart files `. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + + +Restrictions +"""""""""""" + +Style *d3* is part of the EXTRA-PAIR package. It is only enabled if LAMMPS +was built with that package. +See the :doc:`Build package ` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +Default +""""""" + +none + +---------- + +.. _Grimme1: + +**(Grimme1)** S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, +J. Chem. Phys. 132, 154104 (2010). +. + +.. _Grimme2: + +**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, +J. Comput. Chem. 32, 1456 (2011); DOI:10.1002/jcc.21759. + +.. _Sherrill: + +**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, +J. Phys. Chem. Lett., 7, 2197, (2016); DOI: 10.1021/acs.jpclett.6b00780. diff --git a/src/EXTRA-PAIR/pair_d3.cpp b/src/EXTRA-PAIR/pair_d3.cpp new file mode 100644 index 0000000000..d73f5724cc --- /dev/null +++ b/src/EXTRA-PAIR/pair_d3.cpp @@ -0,0 +1,1143 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Sonia Salomoni^1,^2 + Arthur France-Lanord^1 + + ^1: IMPMC, CNRS, Sorbonne Universite, Paris, France + ^2: SCAI, Sorbonne Universite, Paris, France +------------------------------------------------------------------------- */ + +#include "pair_d3.h" +#include "pair_d3_pars.h" + +#include +#include +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" + +using namespace LAMMPS_NS; + +// global ad hoc parameters +static constexpr double K1 = 16.0; +static constexpr double K2 = 4.0/3.0; +static constexpr double K3 = -4.0; + +/* reasonable choices for k3 are between 3 and 5 : + this gives smoth curves with maxima around the integer values + k3=3 give for CN=0 a slightly smaller value than computed + for the free atom. This also yields to larger CN for atoms + in larger molecules but with the same chemical environment + which is physically not right. + values >5 might lead to bumps in the potential. +*/ + +static constexpr int NUM_ELEMENTS = 94; // maximum element number +static constexpr int N_PARS_COLS = 5; // number of columns in C6 table +static constexpr int N_PARS_ROWS = 32385; // number of rows in C6 table +static constexpr int MAX_CN_ELEM = 5; // maximun coordination number for each element + +static constexpr double autoang = 0.52917725 ; // atomic units (Bohr) to Angstrom +static constexpr double autoev = 27.21140795 ; // atomic units (Hartree) to eV + +/* ---------------------------------------------------------------------- + Constructor (Required) +------------------------------------------------------------------------- */ + +PairD3::PairD3(LAMMPS *lmp) : Pair(lmp) +{ + nmax = 0; + comm_forward = 2; + comm_reverse = 2; + + restartinfo = 0; + manybody_flag = 1; + one_coeff = 1; +} + +/* ---------------------------------------------------------------------- + Destructor (Required) +------------------------------------------------------------------------- */ + +PairD3::~PairD3() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(r0ab); + memory->destroy(c6ab); + memory->destroy(mxci); + + memory->destroy(r2r4); + memory->destroy(rcov); + + memory->destroy(cn); + memory->destroy(dc6); + } +} + + +/* ---------------------------------------------------------------------- + Allocate all arrays (Required) +------------------------------------------------------------------------- */ + +void PairD3::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(mxci,n+1,"pair:mxci"); + memory->create(r2r4,n+1,"pair:r2r4"); + memory->create(rcov,n+1,"pair:rcov"); + + memory->create(r0ab,n+1,n+1,"pair:r0ab"); + memory->create(c6ab,n+1,n+1,5,5,3,"pair:c6ab"); +} + +/* ---------------------------------------------------------------------- + Settings: read from pair_style (Required) + pair_style d3 rthr cn_thr damping_type +------------------------------------------------------------------------- */ + +void PairD3::settings(int narg, char **arg) { + + if (narg != 4) { + error->all(FLERR, + "Pair_style d3 needs 4 arguments:\n" + "\t damping_type : type of the damping\n" + "\t functional_name : name of the functional\n" + "\t rthr : threshold for dispersion interaction\n" + "\t cn_thr : threshold for coordination number calculation\n" + ); + } + + damping_type = arg[0]; + std::string functional_name = arg[1]; + + std::transform(damping_type.begin(), damping_type.end(), damping_type.begin(), ::tolower); + + rthr = utils::numeric(FLERR, arg[2], false, lmp); + cn_thr = utils::numeric(FLERR, arg[3], false, lmp); + + rthr = rthr*rthr; cn_thr = cn_thr*cn_thr; // squared cutoff + + set_funcpar(functional_name); +} + +/* ---------------------------------------------------------------------- + finds atomic number (used in PairD3::coeff) +------------------------------------------------------------------------- */ + +int PairD3::find_atomic_number(std::string& key) { + + std::transform(key.begin(), key.end(), key.begin(), ::tolower); + if (key.length() == 1) { key += " "; } + key.resize(2); + + std::vector element_table = { + "h ","he", + "li","be","b ","c ","n ","o ","f ","ne", + "na","mg","al","si","p ","s ","cl","ar", + "k ","ca","sc","ti","v ","cr","mn","fe","co","ni","cu", + "zn","ga","ge","as","se","br","kr", + "rb","sr","y ","zr","nb","mo","tc","ru","rh","pd","ag", + "cd","in","sn","sb","te","i ","xe", + "cs","ba","la","ce","pr","nd","pm","sm","eu","gd","tb","dy", + "ho","er","tm","yb","lu","hf","ta","w ","re","os","ir","pt", + "au","hg","tl","pb","bi","po","at","rn", + "fr","ra","ac","th","pa","u ","np","pu" + }; + + for (size_t i = 0; i < element_table.size(); ++i) { + if (element_table[i] == key) { + int atomic_number = i + 1; + return atomic_number; + } + } + + // if not the case + return -1; +} + +/* ---------------------------------------------------------------------- + Check whether an integer value in an integer array (used in PairD3::coeff) +------------------------------------------------------------------------- */ + +std::vector PairD3::is_int_in_array(int array[], int size, int value) { + std::vector indices; + for (int i = 0; i < size; ++i) { + if (array[i] == value) { + indices.push_back(i+1); + } + } + return indices; +} + + +/* ---------------------------------------------------------------------- + Read r0ab values from r0ab.csv (used in PairD3::coeff) +------------------------------------------------------------------------- */ + +void PairD3::read_r0ab(int* atomic_numbers, int ntypes) { + + const double r0ab_table[NUM_ELEMENTS][NUM_ELEMENTS] = R0AB_TABLE; + + for (int i = 1; i <= ntypes; i++) { + for (int j = 1; j <= ntypes; j++) { + r0ab[i][j] = r0ab_table[atomic_numbers[i-1]-1][atomic_numbers[j-1]-1]; + } + } +} + +/* ---------------------------------------------------------------------- + Get atom pair indices and grid indices (used in PairD3::read_c6ab) +------------------------------------------------------------------------- */ + +void PairD3::set_limit_in_pars_array(int& idx_atom_1, int& idx_atom_2, int& idx_i, int& idx_j) { + + idx_i = 0; + idx_j = 0; + int shift = 100; + + while (idx_atom_1 > shift) { + idx_atom_1 -= shift; + idx_i++; + } + + while (idx_atom_2 > shift) { + idx_atom_2 -= shift; + idx_j++; + } +} + +/* ---------------------------------------------------------------------- + Read c6ab values from c6ab.csv (used in PairD3::coeff) +------------------------------------------------------------------------- */ + +void PairD3::read_c6ab(int* atomic_numbers, int ntypes) { + + for (int i = 0; i <= ntypes; i++) { mxci[i] = 0; } + int grid_i = 0, grid_j = 0; + + // fprintf(stderr, "> atomic numbers : %d, %d, %d", atomic_numbers[0], atomic_numbers[1], atomic_numbers[2]); + + const double c6ab_table[N_PARS_ROWS][N_PARS_COLS] = C6AB_TABLE; + + for (int i = 0; i < N_PARS_ROWS; i++) { + + const double ref_c6 = c6ab_table[i][0]; + + int atom_number_1 = std::round(c6ab_table[i][1]); + int atom_number_2 = std::round(c6ab_table[i][2]); + + set_limit_in_pars_array(atom_number_1, atom_number_2, grid_i, grid_j); + + + std::vector idx_atoms_1 = is_int_in_array(atomic_numbers, ntypes, atom_number_1); + if (idx_atoms_1.empty()) { continue; } + + std::vector idx_atoms_2 = is_int_in_array(atomic_numbers, ntypes, atom_number_2); + if (idx_atoms_2.empty()) { continue; } + + const double ref_cn1 = c6ab_table[i][3]; + const double ref_cn2 = c6ab_table[i][4]; + + for (int idx_atom_1 : idx_atoms_1) { + for (int idx_atom_2 : idx_atoms_2) { + mxci[idx_atom_1] = std::max(mxci[idx_atom_1], grid_i); + mxci[idx_atom_2] = std::max(mxci[idx_atom_2], grid_j); + + c6ab[idx_atom_1][idx_atom_2][grid_i][grid_j][0] = ref_c6; + c6ab[idx_atom_1][idx_atom_2][grid_i][grid_j][1] = ref_cn1; + c6ab[idx_atom_1][idx_atom_2][grid_i][grid_j][2] = ref_cn2; + c6ab[idx_atom_2][idx_atom_1][grid_j][grid_i][0] = ref_c6; + c6ab[idx_atom_2][idx_atom_1][grid_j][grid_i][1] = ref_cn2; + c6ab[idx_atom_2][idx_atom_1][grid_j][grid_i][2] = ref_cn1; + } + } + } +} + +/* ---------------------------------------------------------------------- + Coeff: read from pair_coeff (Required) + pair_coeff * * path_r0ab.csv path_c6ab.csv functional element1 element2 ... +------------------------------------------------------------------------- */ + +void PairD3::coeff(int narg, char **arg) { + + int ntypes = atom->ntypes; + if (narg != ntypes + 2) { error->all(FLERR, "Pair_coeff * * needs: element1 element2 ..."); } + + if (!allocated) allocate(); + + std::string element; + int* atomic_numbers = (int*)malloc(sizeof(int)*ntypes); + for (int i = 0; i < ntypes; i++) { + element = arg[i+2]; + atomic_numbers[i] = find_atomic_number(element); + } + + int count = 0; + for (int i = 1; i <= ntypes; i++) { + for (int j = 1; j <= ntypes; j++) { + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + + /* + scale r4/r2 values of the atoms by sqrt(Z) + sqrt is also globally close to optimum + together with the factor 1/2 this yield reasonable + c8 for he, ne and ar. for larger Z, C8 becomes too large + which effectively mimics higher R^n terms neglected due + to stability reasons + + r2r4 =sqrt(0.5*r2r4(i)*ddouble(i)**0.5 ) with i=elementnumber + the large number of digits is just to keep the results consistent + with older versions. They should not imply any higher accuracy than + the old values + */ + double r2r4_ref[NUM_ELEMENTS+1] = {0, + 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, + 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, + 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, + 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, + 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, + 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, + 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, + 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, + 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, + 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, + 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, + 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, + 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, + 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, + 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, + 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, + 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, + 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, + 8.77140725, 8.65402716, 8.53923501, 8.85024712 + }; // atomic / values + + double rcov_ref[NUM_ELEMENTS+1] = {0, + 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, + 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, + 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, + 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, + 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, + 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, + 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, + 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, + 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, + 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, + 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, + 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, + 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, + 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, + 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, + 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, + 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, + 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, + 3.82984466, 3.85504098, 3.88023730, 3.90543362 + }; // covalent radii + + for (int i = 1; i <= ntypes; i++) { + r2r4[i] = r2r4_ref[atomic_numbers[i-1]]; + rcov[i] = rcov_ref[atomic_numbers[i-1]]; + } + + // set r0ab + read_r0ab(atomic_numbers, ntypes); + + // read c6ab + read_c6ab(atomic_numbers, ntypes); + + free(atomic_numbers); +} + +/* ---------------------------------------------------------------------- + Calculate coordination number of atoms +------------------------------------------------------------------------- */ + +void PairD3::calc_coordination_number() { + + double **x = atom->x; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + int newton_pair = force->newton_pair; + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->grow(cn,nmax,"pair:cn"); + memory->grow(dc6,nmax,"pair:dc6"); + } + // zero out coordination number + if (newton_pair) { + for (int i = 0; i < nall; i++) cn[i] = 0.0, dc6[i]=0.0; + } else { + for (int i = 0; i < nlocal; i++) cn[i] = 0.0, dc6[i]=0.0; + } + + int inum = list->inum; + int* ilist = list->ilist; + int* numneigh = list->numneigh; + int** firstneigh = list->firstneigh; + + for (int ii = 0; ii < inum; ii++) { + + int i = ilist[ii]; + int itype = type[i]; + int* jlist = firstneigh[i]; + int jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + int j = jlist[jj]; + j &= NEIGHMASK; + int jtype = type[j]; + + double delrj[3]; + delrj[0] = x[i][0] - x[j][0]; + delrj[1] = x[i][1] - x[j][1]; + delrj[2] = x[i][2] - x[j][2]; + + double rsq = delrj[0]*delrj[0] + delrj[1]*delrj[1] + delrj[2]*delrj[2]; + + // if the atoms are too far away don't consider the contribution + if (rsq > cn_thr) continue; + + double rr = sqrt(rsq); + double rcov_ij = (rcov[itype] + rcov[jtype]) * autoang; + double cn_ij = 1.0f / (1.0f + expf(-K1*((rcov_ij/rr)-1.0f))); + + // update coordination number + cn[i] += cn_ij; + if (newton_pair || j < nlocal) { cn[j] += cn_ij; } + } + } + + // communicate coordination number + communicationStage = 1; + if (newton_pair) comm->reverse_comm(this); + comm->forward_comm(this); +} + + +/* ---------------------------------------------------------------------- + Get derivative of C6 +------------------------------------------------------------------------- */ + +double* PairD3::get_dC6(int iat, int jat, double cni, double cnj){ + + static double c6_res[3] = {}; + double c6_ref, itype, jtype, cni_ref, cnj_ref; + double c6mem, r_save, r; + double expterm, term; + double num, den, d_num_i, d_num_j, d_den_i, d_den_j; + + c6mem = -1.0e20f, r_save = 1.0e20f; + num = 0 ; den = 0 ; d_num_i = 0 ; d_num_j = 0; d_den_i = 0; d_den_j = 0; + + for (int ci = 0; ci <= mxci[iat]; ci++){ + for (int cj = 0; cj <= mxci[jat]; cj++){ + + c6_ref = c6ab[iat][jat][ci][cj][0]; + c6_ref *= autoev*pow(autoang,6); + + if (c6_ref>0){ + cni_ref = c6ab[iat][jat][ci][cj][1]; + cnj_ref = c6ab[iat][jat][ci][cj][2]; + + r = (cni-cni_ref)*(cni-cni_ref)+(cnj-cnj_ref)*(cnj-cnj_ref); + + if (r < r_save) { + r_save = r; + c6mem = c6_ref; + } + + expterm = exp(static_cast(K3) * static_cast(r)); + + num += c6_ref*expterm; + den += expterm; + + expterm = expterm*2.0*K3; + + term = expterm*(cni-cni_ref); + d_num_i += c6_ref*term; + d_den_i += term; + + term = expterm*(cnj-cnj_ref); + d_num_j += c6_ref*term; + d_den_j += term; + } + } + } + + if (den > 1.0E-99) { + c6_res[0] = num / den; + c6_res[1] = ((d_num_i*den)-(d_den_i*num)) / (den*den); + c6_res[2] = ((d_num_j*den)-(d_den_j*num)) / (den*den); + } else { + c6_res[0] = c6mem; c6_res[1] = 0; c6_res[2] = 0; + } + return c6_res; +} + +/* ---------------------------------------------------------------------- + Compute : energy, force, and stress (Required) +------------------------------------------------------------------------- */ + +void PairD3::compute(int eflag, int vflag) { + + std::unordered_map dampingMap = { + {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4} + }; + int dampingCode = dampingMap[damping_type]; + + double evdwl = 0.0; + ev_init(eflag,vflag); + + calc_coordination_number(); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + int inum = list->inum; + int* ilist = list->ilist; + int* numneigh = list->numneigh; + int** firstneigh = list->firstneigh; + + // start computing quantities + for (int ii = 0; ii < inum; ii++) { + + int i = ilist[ii]; + + double xtmp = x[i][0]; + double ytmp = x[i][1]; + double ztmp = x[i][2]; + + int jnum = numneigh[i]; + int* jlist = firstneigh[i]; + + // fprintf(stderr, "> i, type[i], CN[i], C6[i,i] : %d, %d, %f, %f\n", atom->tag[i], type[i], cn[i], get_dC6(type[i],type[i],cn[i],cn[i])[0]/(autoev*pow(autoang,6))); + + for (int jj = 0; jj < jnum; jj++) { + + int j = jlist[jj]; + double factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + double delx = xtmp - x[j][0]; + double dely = ytmp - x[j][1]; + double delz = ztmp - x[j][2]; + + double rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cutsq[type[i]][type[j]]) { + + double r = sqrt(rsq); + double r2inv = 1.0f/rsq; + double r6inv = r2inv*r2inv*r2inv; + double r8inv = r2inv*r2inv*r2inv*r2inv; + double r10inv = r2inv*r2inv*r2inv*r2inv*r2inv; + + double* c6_res = get_dC6(type[i],type[j],cn[i],cn[j]); + + double C6 = c6_res[0]; + double C8 = 3.0*C6*r2r4[type[i]]*r2r4[type[j]]*autoang*autoang; + + double alpha6 = alpha; + double alpha8 = alpha+2; + + double t6, t8, damp6, damp8, e6, e8; + double tmp6, tmp8, fpair1, fpair2, fpair; + + switch (dampingCode) { + case 1:{ // zero + + double r0 = r/r0ab[type[i]][type[j]]; + + t6 = pow(rs6/r0,alpha6); + damp6 = 1.0f/(1.0f+6.0f*t6 ); + t8 = pow(rs8/r0,alpha8); + damp8 =1.0f/(1.0f+6.0f*t8 ); + + e6 = C6*damp6*r6inv; + e8 = C8*damp8*r8inv; + + tmp6 = 6*s6*C6*r8inv*damp6; + tmp8 = 8*s8*C8*r10inv*damp8; + + fpair1 = - tmp6 - tmp8 ; + fpair2 = tmp6*alpha6*t6*damp6 + (3.0f/4)*tmp8*alpha8*t8*damp8 ; + + fpair = fpair1 + fpair2 ; + fpair *= factor_lj; + } + break; + case 2:{ // zerom + + double r0 = r0ab[type[i]][type[j]]; + + t6 = pow((r/(rs6*r0))+rs8*r0,-alpha6); + damp6 = 1.0f/(1.0f+6.0f*t6 ); + t8 = pow((r/r0)+rs8*r0,-alpha8); + damp8 =1.0f/(1.0f+6.0f*t8 ); + + e6 = C6*damp6*r6inv; + e8 = C8*damp8*r8inv; + + tmp6 = 6*s6*C6*r8inv*damp6; + tmp8 = 8*s8*C8*r10inv*damp8; + + fpair1 = - tmp6 - tmp8 ; + + double fp26 = tmp6*alpha6*t6*damp6*r/(r+rs6*rs8*r0*r0); + double fp28 = tmp8*alpha8*t8*damp8*r/(r+rs8*r0*r0); + + fpair2 = fp26 + (3.0f/4)*fp28 ; + + fpair = fpair1 + fpair2 ; + fpair *= factor_lj; + } + break; + case 3:{ // bj + + double r0 = sqrt(C8/C6) ; + + double r4 = rsq*rsq; + double r6 = rsq*rsq*rsq; + double r8 = rsq*rsq*rsq*rsq; + + t6 = r6+pow((a1*r0+a2),6); + t8 = r8+pow((a1*r0+a2),8); + + e6 = C6/t6; + e8 = C8/t8; + + tmp6 = 6.0*s6*C6*r4/(t6*t6); + tmp8 = 8.0*s8*C8*r6/(t8*t8); + + fpair = -(tmp6+tmp8) ; + fpair *= factor_lj; + } + break; + case 4:{ // bjm + + double r0 = sqrt(C8/C6) ; + + double r4 = rsq*rsq; + double r6 = rsq*rsq*rsq; + double r8 = rsq*rsq*rsq*rsq; + + t6 = r6+pow((a1*r0+a2),6); + t8 = r8+pow((a1*r0+a2),8); + + e6 = C6/t6; + e8 = C8/t8; + + tmp6 = 6.0*s6*C6*r4/(t6*t6); + tmp8 = 8.0*s8*C8*r6/(t8*t8); + + fpair = -(tmp6+tmp8) ; + fpair *= factor_lj; + } + } + + if (eflag) { evdwl = -(s6*e6+s8*e8)*factor_lj;} + + double rest = (s6*e6+s8*e8)/C6; + + dc6[i] += rest*c6_res[1]; + if (newton_pair || j < nlocal) { + dc6[j] += rest*c6_res[2]; + } + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + // communicate derivatives of C6 + communicationStage = 2; + if (newton_pair) comm->reverse_comm(this); + comm->forward_comm(this); + + // After calculating all derivatives dE/dr_ij w.r.t. distances, + // the grad w.r.t. the coordinates is calculated dE/dr_ij * dr_ij/dxyz_i + for (int ii = 0; ii < inum; ii++) { + + int i = ilist[ii]; + + double xtmp = x[i][0]; + double ytmp = x[i][1]; + double ztmp = x[i][2]; + + int jnum = numneigh[i]; + int* jlist = firstneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + int j = jlist[jj]; + double factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + double delx = xtmp - x[j][0]; + double dely = ytmp - x[j][1]; + double delz = ztmp - x[j][2]; + + double rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < cutsq[type[i]][type[j]]) { + + double r = sqrt(rsq); + double dcn; + + // here we calculate dcn = dCNi/dr = dCNj/dr + if (rsq < cn_thr) { + double rcovij = (rcov[type[i]] + rcov[type[j]]) * autoang; + double expterm = exp(-K1*(rcovij/r-1.0)); + dcn = -K1*rcovij*expterm/(rsq*(expterm+1.0)*(expterm+1.0)); + } else { + dcn = 0.0; + }; + + double fpair = dcn*(dc6[i]+dc6[j])/r; + fpair *= factor_lj; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz); + } + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + + +void PairD3::set_funcpar(std::string& functional_name) { + + std::unordered_map dampingMap = { + {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4} + }; + + int dampingCode = dampingMap[damping_type]; + + switch (dampingCode) { + + case 1:{ // zero + + s6 = 1.0; + alpha = 14.0; + rs8 = 1.0; + + // default def2-QZVP (almost basis set limit) + std::unordered_map functionalMap = { + { "slater-dirac-exchange", 1}, { "b-lyp", 2 }, { "b-p", 3 }, { "b97-d", 4 }, { "revpbe", 5 }, + { "pbe", 6 }, { "pbesol", 7 }, { "rpw86-pbe", 8 }, { "rpbe", 9 }, { "tpss", 10 }, + { "b3-lyp", 11 }, { "pbe0", 12 }, { "hse06", 13 }, { "revpbe38", 14 }, { "pw6b95", 15 }, + { "tpss0", 16 }, { "b2-plyp", 17 }, { "pwpb95", 18 }, { "b2gp-plyp", 19 }, { "ptpss", 20 }, + { "hf", 21 }, { "mpwlyp", 22 }, { "bpbe", 23 }, { "bh-lyp", 24 }, { "tpssh", 25 }, + { "pwb6k", 26 }, { "b1b95", 27 }, { "bop", 28 }, { "o-lyp", 29 }, { "o-pbe", 30 }, + { "ssb", 31 }, { "revssb", 32 }, { "otpss", 33 }, { "b3pw91", 34 }, { "revpbe0", 35 }, + { "pbe38", 36 }, { "mpw1b95", 37 }, { "mpwb1k", 38 }, { "bmk", 39 }, { "cam-b3lyp", 40 }, + { "lc-wpbe", 41 }, { "m05", 42 }, { "m052x", 43 }, { "m06l", 44 }, { "m06", 45 }, + { "m062x", 46 }, { "m06hf", 47 }, { "hcth120", 48 } + }; + + std::transform(functional_name.begin(), functional_name.end(), functional_name.begin(), ::tolower); + + int functionalCode = functionalMap[functional_name]; + + switch (functionalCode) { + case 1: rs6 = 0.999; s8 = -1.957; rs8 = 0.697; break; + case 2: rs6 = 1.094; s8 = 1.682; break; + case 3: rs6 = 1.139; s8 = 1.683; break; + case 4: rs6 = 0.892; s8 = 0.909; break; + case 5: rs6 = 0.923; s8 = 1.010; break; + case 6: rs6 = 1.217; s8 = 0.722; break; + case 7: rs6 = 1.345; s8 = 0.612; break; + case 8: rs6 = 1.224; s8 = 0.901; break; + case 9: rs6 = 0.872; s8 = 0.514; break; + case 10: rs6 = 1.166; s8 = 1.105; break; + case 11: rs6 = 1.261; s8 = 1.703; break; + case 12: rs6 = 1.287; s8 = 0.928; break; + case 13: rs6 = 1.129; s8 = 0.109; break; + case 14: rs6 = 1.021; s8 = 0.862; break; + case 15: rs6 = 1.532; s8 = 0.862; break; + case 16: rs6 = 1.252; s8 = 1.242; break; + case 17: rs6 = 1.427; s8 = 1.022; s6 = 0.64; break; + case 18: rs6 = 1.557; s8 = 0.705; s6 = 0.82; break; + case 19: rs6 = 1.586; s8 = 0.760; s6 = 0.56; break; + case 20: rs6 = 1.541; s8 = 0.879; s6 = 0.75; break; + case 21: rs6 = 1.158; s8 = 1.746; break; + case 22: rs6 = 1.239; s8 = 1.098; break; + case 23: rs6 = 1.087; s8 = 2.033; break; + case 24: rs6 = 1.370; s8 = 1.442; break; + case 25: rs6 = 1.223; s8 = 1.219; break; + case 26: rs6 = 1.660; s8 = 0.550; break; + case 27: rs6 = 1.613; s8 = 1.868; break; + case 28: rs6 = 0.929; s8 = 1.975; break; + case 29: rs6 = 0.806; s8 = 1.764; break; + case 30: rs6 = 0.837; s8 = 2.055; break; + case 31: rs6 = 1.215; s8 = 0.663; break; + case 32: rs6 = 1.221; s8 = 0.560; break; + case 33: rs6 = 1.128; s8 = 1.494; break; + case 34: rs6 = 1.176; s8 = 1.775; break; + case 35: rs6 = 0.949; s8 = 0.792; break; + case 36: rs6 = 1.333; s8 = 0.998; break; + case 37: rs6 = 1.605; s8 = 1.118; break; + case 38: rs6 = 1.671; s8 = 1.061; break; + case 39: rs6 = 1.931; s8 = 2.168; break; + case 40: rs6 = 1.378; s8 = 1.217; break; + case 41: rs6 = 1.355; s8 = 1.279; break; + case 42: rs6 = 1.373; s8 = 0.595; break; + case 43: rs6 = 1.417; s8 = 0.000; break; + case 44: rs6 = 1.581; s8 = 0.000; break; + case 45: rs6 = 1.325; s8 = 0.000; break; + case 46: rs6 = 1.619; s8 = 0.000; break; + case 47: rs6 = 1.446; s8 = 0.000; break; + /* DFTB3(zeta = 4.0), old deprecated parameters; case ("dftb3"); rs6 = 1.235; s8 = 0.673; */ + case 48: rs6 = 1.221; s8 = 1.206; break; + default: + error->all(FLERR, "Functional name unknown"); + break; + } + //fprintf(stderr,"s6 : %f\n", s6); + //fprintf(stderr,"s8 : %f\n", s8); + //fprintf(stderr,"rs6 : %f\n", rs6); + //fprintf(stderr,"rs8 : %f\n", rs8); + //fprintf(stderr,"alpha : %f\n", alpha); + } + break; + + case 2:{ // zerom + s6 = 1.0; + alpha = 14.0; + + std::unordered_map functionalMap = { + {"b2-plyp", 1}, {"b3-lyp", 2}, {"b97-d", 3}, {"b-lyp", 4}, + {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8} + }; + + int functionalCode = functionalMap[functional_name]; + switch (functionalCode) { + case 1: rs6 = 1.313134; s8 = 0.717543; rs8 = 0.016035; s6 = 0.640000; break; + case 2: rs6 = 1.338153; s8 = 1.532981; rs8 = 0.013988; break; + case 3: rs6 = 1.151808; s8 = 1.020078; rs8 = 0.035964; break; + case 4: rs6 = 1.279637; s8 = 1.841686; rs8 = 0.014370; break; + case 5: rs6 = 1.233460; s8 = 1.945174; rs8 = 0.000000; break; + case 6: rs6 = 2.340218; s8 = 0.000000; rs8 = 0.129434; break; + case 7: rs6 = 2.077949; s8 = 0.000081; rs8 = 0.116755; break; + case 8: rs6 = 1.366361; s8 = 1.280619; rs8 = 0.003160; break; + default: + error->all(FLERR, "Functional name unknown"); + break; + } + //fprintf(stderr,"s6 : %f\n", s6); + //fprintf(stderr,"s8 : %f\n", s8); + //fprintf(stderr,"rs6 : %f\n", rs6); + //fprintf(stderr,"rs8 : %f\n", rs8); + //fprintf(stderr,"alpha : %f\n", alpha); + + rs8 = rs8 / autoang ; + } + break; + + case 3:{ // bj + + s6 = 1.0; + alpha = 14.0; + + std::unordered_map functionalMap = { + {"b-p", 1}, {"b-lyp", 2}, {"revpbe", 3}, {"rpbe", 4}, {"b97-d", 5}, {"pbe", 6}, + {"rpw86-pbe", 7}, {"b3-lyp", 8}, {"tpss", 9}, {"hf", 10}, {"tpss0", 11}, {"pbe0", 12}, + {"hse06", 13}, {"revpbe38", 14}, {"pw6b95", 15}, {"b2-plyp", 16}, {"dsd-blyp", 17}, + {"dsd-blyp-fc", 18}, {"bop", 19}, {"mpwlyp", 20}, {"o-lyp", 21}, {"pbesol", 22}, {"bpbe", 23}, + {"opbe", 24}, {"ssb", 25}, {"revssb", 26}, {"otpss", 27}, {"b3pw91", 28}, {"bh-lyp", 29}, + {"revpbe0", 30}, {"tpssh", 31}, {"mpw1b95", 32}, {"pwb6k", 33}, {"b1b95", 34}, {"bmk", 35}, + {"cam-b3lyp", 36}, {"lc-wpbe", 37}, {"b2gp-plyp", 38}, {"ptpss", 39}, {"pwpb95", 40}, + {"hf/mixed", 41}, {"hf/sv", 42}, {"hf/minis", 43}, {"b3-lyp/6-31gd", 44}, {"hcth120", 45}, + {"pw1pw", 46}, {"pwgga", 47}, {"hsesol", 48}, {"hf3c", 49}, {"hf3cv", 50}, {"pbeh3c", 51}, + {"pbeh-3c", 52} + }; + + int functionalCode = functionalMap[functional_name]; + switch (functionalCode) { + case 1: a1 = 0.3946; s8 = 3.2822; a2 = 4.8516; break; + case 2: a1 = 0.4298; s8 = 2.6996; a2 = 4.2359; break; + case 3: a1 = 0.5238; s8 = 2.3550; a2 = 3.5016; break; + case 4: a1 = 0.1820; s8 = 0.8318; a2 = 4.0094; break; + case 5: a1 = 0.5545; s8 = 2.2609; a2 = 3.2297; break; + case 6: a1 = 0.4289; s8 = 0.7875; a2 = 4.4407; break; + case 7: a1 = 0.4613; s8 = 1.3845; a2 = 4.5062; break; + case 8: a1 = 0.3981; s8 = 1.9889; a2 = 4.4211; break; + case 9: a1 = 0.4535; s8 = 1.9435; a2 = 4.4752; break; + case 10: a1 = 0.3385; s8 = 0.9171; a2 = 2.8830; break; + case 11: a1 = 0.3768; s8 = 1.2576; a2 = 4.5865; break; + case 12: a1 = 0.4145; s8 = 1.2177; a2 = 4.8593; break; + case 13: a1 = 0.383; s8 = 2.310; a2 = 5.685; break; + case 14: a1 = 0.4309; s8 = 1.4760; a2 = 3.9446; break; + case 15: a1 = 0.2076; s8 = 0.7257; a2 = 6.3750; break; + case 16: a1 = 0.3065; s8 = 0.9147; a2 = 5.0570; break; + s6 = 0.64; + case 17: a1 = 0.0000; s8 = 0.2130; a2 = 6.0519; s6 = 0.50; break; + case 18: a1 = 0.0009; s8 = 0.2112; a2 = 5.9807; s6 = 0.50; break; + case 19: a1 = 0.4870; s8 = 3.2950; a2 = 3.5043; break; + case 20: a1 = 0.4831; s8 = 2.0077; a2 = 4.5323; break; + case 21: a1 = 0.5299; s8 = 2.6205; a2 = 2.8065; break; + case 22: a1 = 0.4466; s8 = 2.9491; a2 = 6.1742; break; + case 23: a1 = 0.4567; s8 = 4.0728; a2 = 4.3908; break; + case 24: a1 = 0.5512; s8 = 3.3816; a2 = 2.9444; break; + case 25: a1 = -0.0952; s8 = -0.1744; a2 = 5.2170; break; + case 26: a1 = 0.4720; s8 = 0.4389; a2 = 4.0986; break; + case 27: a1 = 0.4634; s8 = 2.7495; a2 = 4.3153; break; + case 28: a1 = 0.4312; s8 = 2.8524; a2 = 4.4693; break; + case 29: a1 = 0.2793; s8 = 1.0354; a2 = 4.9615; break; + case 30: a1 = 0.4679; s8 = 1.7588; a2 = 3.7619; break; + case 31: a1 = 0.4529; s8 = 2.2382; a2 = 4.6550; break; + case 32: a1 = 0.1955; s8 = 1.0508; a2 = 6.4177; break; + case 33: a1 = 0.1805; s8 = 0.9383; a2 = 7.7627; break; + case 34: a1 = 0.2092; s8 = 1.4507; a2 = 5.5545; break; + case 35: a1 = 0.1940; s8 = 2.0860; a2 = 5.9197; break; + case 36: a1 = 0.3708; s8 = 2.0674; a2 = 5.4743; break; + case 37: a1 = 0.3919; s8 = 1.8541; a2 = 5.0897; break; + case 38: a1 = 0.0000; s8 = 0.2597; a2 = 6.3332; s6 = 0.560; break; + case 39: a1 = 0.0000; s8 = 0.2804; a2 = 6.5745; s6 = 0.750; break; + case 40: a1 = 0.0000; s8 = 0.2904; a2 = 7.3141; s6 = 0.820; break; + // special HF / DFT with eBSSE correction; + case 41: a1 = 0.5607; s8 = 3.9027; a2 = 4.5622; break; + case 42: a1 = 0.4249; s8 = 2.1849; a2 = 4.2783; break; + case 43: a1 = 0.1702; s8 = 0.9841; a2 = 3.8506; break; + case 44: a1 = 0.5014; s8 = 4.0672; a2 = 4.8409; break; + case 45: a1 = 0.3563; s8 = 1.0821; a2 = 4.3359; break; + /* DFTB3 old, deprecated parameters : ; + * case ("dftb3"); a1 = 0.7461; s8 = 3.209; a2 = 4.1906; + * special SCC - DFTB parametrization; + * full third order DFTB, self consistent charges, hydrogen pair damping with; exponent 4.2; + */ + case 46: a1 = 0.3807; s8 = 2.3363; a2 = 5.8844; break; + case 47: a1 = 0.2211; s8 = 2.6910; a2 = 6.7278; break; + case 48: a1 = 0.4650; s8 = 2.9215; a2 = 6.2003; break; + // special HF - D3 - gCP - SRB / MINIX parametrization; + case 49: a1 = 0.4171; s8 = 0.8777; a2 = 2.9149; break; + // special HF - D3 - gCP - SRB2 / ECP - 2G parametrization; + case 50: a1 = 0.3063; s8 = 0.5022; a2 = 3.9856; break; + // special PBEh - D3 - gCP / def2 - mSVP parametrization; + case 51: a1 = 0.4860; s8 = 0.0000; a2 = 4.5000; break; + case 52: a1 = 0.4860; s8 = 0.0000; a2 = 4.5000; break; + default: + error->all(FLERR, "Functional name unknown"); + break; + } + + //fprintf(stderr,"s6 : %f\n", s6); + //fprintf(stderr,"s8 : %f\n", s8); + //fprintf(stderr,"a1 : %f\n", a1); + //fprintf(stderr,"a2 : %f\n", a2); + //fprintf(stderr,"alpha : %f\n", alpha); + + a2 = a2*autoang; + } + break; + + case 4:{ // bjm + + s6 = 1.0; + alpha = 14.0; + + std::unordered_map functionalMap = { + {"b2-plyp", 1}, {"b3-lyp", 2}, {"b97-d", 3}, {"b-lyp", 4}, + {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8} + }; + + int functionalCode = functionalMap[functional_name]; + switch (functionalCode) { + case 1: a1 = 0.486434; s8 = 0.672820; a2 = 3.656466; s6 = 0.640000; break; + case 2: a1 = 0.278672; s8 = 1.466677; a2 = 4.606311; break; + case 3: a1 = 0.240184; s8 = 1.206988; a2 = 3.864426; break; + case 4: a1 = 0.448486; s8 = 1.875007; a2 = 3.610679; break; + case 5: a1 = 0.821850; s8 = 3.140281; a2 = 2.728151; break; + case 6: a1 = 0.012092; s8 = 0.358940; a2 = 5.938951; break; + case 7: a1 = 0.007912; s8 = 0.528823; a2 = 6.162326; break; + case 8: a1 = 0.563761; s8 = 0.906564; a2 = 3.593680; break; + default: + error->all(FLERR, "Functional name unknown"); + break; + } + + //fprintf(stderr,"s6 : %f\n", s6); + //fprintf(stderr,"s8 : %f\n", s8); + //fprintf(stderr,"a1 : %f\n", a1); + //fprintf(stderr,"a2 : %f\n", a2); + //fprintf(stderr,"alpha : %f\n", alpha); + + a2 = a2*autoang; + + } + break; + default: + error->all(FLERR, "Damping type unknown"); + break; + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairD3::init_one(int i, int j) { + + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); + + r0ab[j][i] = r0ab[i][j]; + + return std::sqrt(rthr); +} + +void PairD3::init_style() +{ + if (atom->tag_enable == 0) + error->all(FLERR,"Pair style D3 requires atom IDs"); + //if (force->newton_pair == 0) + // error->all(FLERR,"Pair style D3 requires newton pair on"); + + // need an half neighbor list + neighbor->add_request(this); +} + +/* ---------------------------------------------------------------------- + Communication +------------------------------------------------------------------------- */ + +int PairD3::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +{ + int i,j,m; + + m = 0; + if (communicationStage == 1) { + for (i = 0; i < n; i ++) { + j = list[i]; + buf[m++] = cn[j]; + } + } + if (communicationStage == 2) { + for (i = 0; i < n; i ++) { + j = list[i]; + buf[m++] = dc6[j]; + } + } + + return m; +} + +void PairD3::unpack_forward_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n ; + if (communicationStage == 1) { + for (i = first; i < last; i++) { + cn[i] = buf[m++]; + } + } + if (communicationStage == 2) { + for (i = first; i < last; i++) { + dc6[i] = buf[m++]; + } + } +} + +int PairD3::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + if (communicationStage == 1) { + for (i = first; i < last; i++){ + buf[m++] = cn[i]; + } + } + if (communicationStage == 2) { + for (i = first; i < last; i++){ + buf[m++] = dc6[i]; + } + } + return m; +} + +void PairD3::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + if (communicationStage == 1) { + for (i = 0; i < n; i++) { + j = list[i]; + cn[j] += buf[m++]; + } + } + if (communicationStage == 2) { + for (i = 0; i < n; i++) { + j = list[i]; + dc6[j] += buf[m++]; + } + } +} diff --git a/src/EXTRA-PAIR/pair_d3.h b/src/EXTRA-PAIR/pair_d3.h new file mode 100644 index 0000000000..ae6d749dd2 --- /dev/null +++ b/src/EXTRA-PAIR/pair_d3.h @@ -0,0 +1,96 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- + Contributing authors: + Sonia Salomoni^1,^2 + Arthur France-Lanord^1 + + ^1: IMPMC, CNRS, Sorbonne Universite, Paris, France + ^2: SCAI, Sorbonne Universite, Paris, France +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(d3,PairD3); +// clang-format on +#else + +#ifndef LMP_PAIR_D3_H +#define LMP_PAIR_D3_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairD3 : public Pair { + + public: + + PairD3(class LAMMPS *); + ~PairD3() override; + + void compute(int, int) override; + + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + double init_one(int, int) override; + + int pack_forward_comm(int, int *, double *, int, int *) override; + int pack_reverse_comm(int, int, double *) override; + + void unpack_forward_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + protected: + + int nmax; + double evdwl; + + double rthr; // R^2 distance to cutoff for D3_calculation + double cn_thr; // R^2 distance to cutoff for CN_calculation + + std::string damping_type; // damping function type + double s6, s8, s18, rs6, rs8, rs18; // XC parameters + double a1, a2, alpha, alpha6, alpha8; + + double* r2r4 = nullptr; // scale r4/r2 values of the atoms by sqrt(Z) + double* rcov = nullptr; // covalent radii + int* mxci = nullptr; // How large the grid for c6 interpolation + + double** r0ab = nullptr; // cut-off radii for all element pairs + double***** c6ab = nullptr; // C6 for all element pairs + + double* cn = nullptr; // Coordination numbers + double* dc6 = nullptr; // dC6i(iat) saves dE_dsp/dCN(iat) + + int communicationStage; // communication stage + + void allocate(); + virtual void set_funcpar(std::string&); + + void calc_coordination_number(); + + int find_atomic_number(std::string&); + std::vector is_int_in_array(int*, int, int); + + void read_r0ab(int*, int); + void set_limit_in_pars_array(int&, int&, int&, int&); + void read_c6ab(int*, int); + + double* get_dC6(int, int, double, double); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/EXTRA-PAIR/pair_d3_pars.h b/src/EXTRA-PAIR/pair_d3_pars.h new file mode 100644 index 0000000000..ffe9357bc1 --- /dev/null +++ b/src/EXTRA-PAIR/pair_d3_pars.h @@ -0,0 +1,32483 @@ +#define R0AB_TABLE { \ + {2.18230000E+00, 1.85470000E+00, 2.90860000E+00, 2.35500000E+00, 2.51410000E+00, 2.44920000E+00, 2.36670000E+00, 2.17680000E+00, 2.06460000E+00, 1.98920000E+00, 2.98980000E+00, 2.51290000E+00, 2.87660000E+00, 2.88840000E+00, 2.83040000E+00, 2.61900000E+00, 2.47570000E+00, 2.37250000E+00, 3.21470000E+00, 2.75970000E+00, 2.73610000E+00, 2.68320000E+00, 2.63790000E+00, 2.92300000E+00, 2.54900000E+00, 2.49260000E+00, 2.46670000E+00, 2.45150000E+00, 2.44130000E+00, 2.43180000E+00, 2.85020000E+00, 2.92260000E+00, 2.91400000E+00, 2.73000000E+00, 2.60260000E+00, 2.50870000E+00, 3.28930000E+00, 2.87860000E+00, 2.89970000E+00, 2.85350000E+00, 3.09050000E+00, 3.03010000E+00, 2.91890000E+00, 2.85780000E+00, 2.82400000E+00, 2.80040000E+00, 2.78460000E+00, 2.54240000E+00, 2.97430000E+00, 3.07750000E+00, 3.08930000E+00, 2.90910000E+00, 2.78060000E+00, 2.68480000E+00, 3.39680000E+00, 3.06300000E+00, 3.06320000E+00, 2.94550000E+00, 2.92440000E+00, 2.90460000E+00, 2.88780000E+00, 2.87090000E+00, 2.85680000E+00, 2.67980000E+00, 2.51890000E+00, 3.04810000E+00, 2.81360000E+00, 2.80320000E+00, 2.79670000E+00, 2.78970000E+00, 2.83950000E+00, 2.90070000E+00, 2.85590000E+00, 2.81100000E+00, 2.76760000E+00, 2.69120000E+00, 2.78950000E+00, 2.75220000E+00, 2.72020000E+00, 2.53150000E+00, 2.98520000E+00, 3.11600000E+00, 3.14160000E+00, 2.96640000E+00, 2.83880000E+00, 2.74120000E+00, 3.41550000E+00, 3.05480000E+00, 3.38500000E+00, 3.09420000E+00, 3.01870000E+00, 2.98750000E+00, 2.96590000E+00, 2.87630000E+00}, \ + {1.85470000E+00, 1.73470000E+00, 2.57320000E+00, 2.50950000E+00, 2.39170000E+00, 2.25270000E+00, 2.13280000E+00, 2.06250000E+00, 1.98910000E+00, 1.92510000E+00, 2.63970000E+00, 2.73210000E+00, 2.74270000E+00, 2.66050000E+00, 2.55380000E+00, 2.47970000E+00, 2.40190000E+00, 2.32890000E+00, 2.83150000E+00, 3.05880000E+00, 2.97650000E+00, 2.90600000E+00, 2.84940000E+00, 2.62230000E+00, 2.76230000E+00, 2.71360000E+00, 2.67090000E+00, 2.63380000E+00, 2.60060000E+00, 2.57290000E+00, 2.69340000E+00, 2.68380000E+00, 2.62710000E+00, 2.58700000E+00, 2.53550000E+00, 2.48140000E+00, 2.89910000E+00, 3.16580000E+00, 3.09530000E+00, 3.01670000E+00, 2.79980000E+00, 2.73120000E+00, 2.67770000E+00, 2.63340000E+00, 2.59600000E+00, 2.56210000E+00, 2.53240000E+00, 2.66010000E+00, 2.80580000E+00, 2.82750000E+00, 2.79170000E+00, 2.76380000E+00, 2.72090000E+00, 2.67400000E+00, 3.01220000E+00, 3.32710000E+00, 3.26620000E+00, 3.24700000E+00, 3.22410000E+00, 3.20440000E+00, 3.18900000E+00, 3.17370000E+00, 3.16080000E+00, 3.01510000E+00, 2.97030000E+00, 2.95840000E+00, 3.09510000E+00, 3.08050000E+00, 3.06890000E+00, 3.06360000E+00, 3.00810000E+00, 2.96740000E+00, 2.90500000E+00, 2.85200000E+00, 2.80780000E+00, 2.76040000E+00, 2.58490000E+00, 2.55240000E+00, 2.51830000E+00, 2.61040000E+00, 2.78810000E+00, 2.84820000E+00, 2.83250000E+00, 2.82090000E+00, 2.78900000E+00, 2.74890000E+00, 3.05220000E+00, 3.32060000E+00, 3.42080000E+00, 3.20750000E+00, 3.19180000E+00, 3.16740000E+00, 3.14420000E+00, 3.12940000E+00}, \ + {2.90860000E+00, 2.57320000E+00, 3.49560000E+00, 2.98020000E+00, 2.99770000E+00, 3.19330000E+00, 2.87840000E+00, 2.63950000E+00, 2.50860000E+00, 2.41900000E+00, 3.60310000E+00, 3.10520000E+00, 3.27760000E+00, 3.75130000E+00, 3.39320000E+00, 3.13310000E+00, 2.97890000E+00, 2.87600000E+00, 3.87240000E+00, 3.34740000E+00, 3.24750000E+00, 3.26130000E+00, 3.18400000E+00, 3.41610000E+00, 3.09910000E+00, 3.06930000E+00, 3.05750000E+00, 3.05110000E+00, 3.05400000E+00, 3.04160000E+00, 3.24670000E+00, 3.78670000E+00, 3.47710000E+00, 3.24710000E+00, 3.11290000E+00, 3.02390000E+00, 4.03880000E+00, 3.58230000E+00, 3.45240000E+00, 3.39780000E+00, 3.64480000E+00, 3.58210000E+00, 3.49250000E+00, 3.46730000E+00, 3.46350000E+00, 3.46170000E+00, 3.46520000E+00, 3.25550000E+00, 3.48300000E+00, 4.01810000E+00, 3.72620000E+00, 3.50660000E+00, 3.38120000E+00, 3.29250000E+00, 4.22410000E+00, 4.04320000E+00, 3.64320000E+00, 3.61080000E+00, 3.58480000E+00, 3.56210000E+00, 3.54120000E+00, 3.51990000E+00, 3.50500000E+00, 3.25860000E+00, 3.30630000E+00, 3.69190000E+00, 3.46350000E+00, 3.45190000E+00, 3.44450000E+00, 3.43440000E+00, 3.31710000E+00, 3.81740000E+00, 3.83250000E+00, 3.74800000E+00, 3.67250000E+00, 3.60370000E+00, 3.64840000E+00, 3.57420000E+00, 3.49470000E+00, 3.27340000E+00, 3.52840000E+00, 4.07390000E+00, 3.77350000E+00, 3.55470000E+00, 3.43290000E+00, 3.33740000E+00, 4.25410000E+00, 3.81320000E+00, 3.70040000E+00, 3.51520000E+00, 3.51270000E+00, 3.49710000E+00, 3.47950000E+00, 3.55980000E+00}, \ + {2.35500000E+00, 2.50950000E+00, 2.98020000E+00, 3.09820000E+00, 2.94840000E+00, 3.02140000E+00, 2.76600000E+00, 2.66480000E+00, 2.69080000E+00, 2.54730000E+00, 3.12190000E+00, 3.29620000E+00, 3.23630000E+00, 3.16130000E+00, 3.11930000E+00, 3.05400000E+00, 3.14680000E+00, 2.98040000E+00, 3.46210000E+00, 3.62140000E+00, 3.50040000E+00, 3.43590000E+00, 3.42250000E+00, 2.89990000E+00, 3.32520000E+00, 3.26990000E+00, 3.23570000E+00, 3.22290000E+00, 3.19870000E+00, 3.16390000E+00, 3.19210000E+00, 3.17320000E+00, 3.17740000E+00, 3.14870000E+00, 3.28630000E+00, 3.13120000E+00, 3.61000000E+00, 3.76890000E+00, 3.61070000E+00, 3.53630000E+00, 3.07390000E+00, 3.04730000E+00, 2.96480000E+00, 2.92450000E+00, 2.90320000E+00, 2.91540000E+00, 2.87590000E+00, 3.28070000E+00, 3.34740000E+00, 3.33850000E+00, 3.35180000E+00, 3.33770000E+00, 3.49580000E+00, 3.33860000E+00, 3.78870000E+00, 4.00460000E+00, 3.80880000E+00, 3.85220000E+00, 3.82930000E+00, 3.80780000E+00, 3.79080000E+00, 3.77340000E+00, 3.75980000E+00, 3.52920000E+00, 3.62350000E+00, 3.59900000E+00, 3.68750000E+00, 3.67000000E+00, 3.65810000E+00, 3.64800000E+00, 3.48780000E+00, 3.58560000E+00, 3.54420000E+00, 3.51050000E+00, 3.48040000E+00, 3.41940000E+00, 3.01620000E+00, 2.95080000E+00, 2.87310000E+00, 3.22990000E+00, 3.34930000E+00, 3.35990000E+00, 3.37870000E+00, 3.37960000E+00, 3.55930000E+00, 3.39500000E+00, 3.82180000E+00, 3.97200000E+00, 3.88000000E+00, 3.66590000E+00, 3.68750000E+00, 3.67150000E+00, 3.65030000E+00, 3.74650000E+00}, \ + {2.51410000E+00, 2.39170000E+00, 2.99770000E+00, 2.94840000E+00, 3.21600000E+00, 2.95310000E+00, 2.77760000E+00, 2.64820000E+00, 2.62330000E+00, 2.49940000E+00, 3.76200000E+00, 3.13310000E+00, 3.59290000E+00, 3.36050000E+00, 3.18660000E+00, 3.06510000E+00, 2.97680000E+00, 2.90930000E+00, 3.88230000E+00, 3.43530000E+00, 3.41850000E+00, 3.35380000E+00, 3.27710000E+00, 3.05570000E+00, 3.18360000E+00, 3.12720000E+00, 3.09080000E+00, 3.06300000E+00, 3.04900000E+00, 3.01960000E+00, 3.56630000E+00, 3.38720000E+00, 3.25600000E+00, 3.16670000E+00, 3.10290000E+00, 3.05350000E+00, 3.93880000E+00, 3.57620000E+00, 3.60620000E+00, 3.53930000E+00, 3.29960000E+00, 3.21370000E+00, 3.12160000E+00, 3.07320000E+00, 3.04310000E+00, 3.02030000E+00, 3.00510000E+00, 3.13840000E+00, 3.68630000E+00, 3.53790000E+00, 3.42410000E+00, 3.34810000E+00, 3.29130000E+00, 3.24730000E+00, 4.00490000E+00, 4.15550000E+00, 3.79100000E+00, 3.66250000E+00, 3.63950000E+00, 3.61850000E+00, 3.59740000E+00, 3.58020000E+00, 3.56650000E+00, 3.53910000E+00, 3.45170000E+00, 3.88810000E+00, 3.49870000E+00, 3.48270000E+00, 3.47170000E+00, 3.46260000E+00, 3.53600000E+00, 3.64860000E+00, 3.50770000E+00, 3.43460000E+00, 3.37750000E+00, 3.30940000E+00, 3.12670000E+00, 3.07510000E+00, 3.01980000E+00, 3.10900000E+00, 3.69580000E+00, 3.56980000E+00, 3.46320000E+00, 3.39850000E+00, 3.34880000E+00, 3.30760000E+00, 4.04380000E+00, 3.76750000E+00, 3.98860000E+00, 3.82890000E+00, 3.74040000E+00, 3.71140000E+00, 3.68140000E+00, 3.56590000E+00}, \ + {2.44920000E+00, 2.25270000E+00, 3.19330000E+00, 3.02140000E+00, 2.95310000E+00, 2.91030000E+00, 2.70630000E+00, 2.56970000E+00, 2.47700000E+00, 2.40910000E+00, 3.24850000E+00, 3.20000000E+00, 3.28260000E+00, 3.33250000E+00, 3.12450000E+00, 2.98790000E+00, 2.88480000E+00, 2.80400000E+00, 3.37600000E+00, 3.47290000E+00, 3.43780000E+00, 3.38600000E+00, 3.34010000E+00, 3.33080000E+00, 3.24280000E+00, 3.18930000E+00, 3.15370000E+00, 3.12650000E+00, 3.10580000E+00, 3.08430000E+00, 3.25410000E+00, 3.36430000E+00, 3.19700000E+00, 3.09140000E+00, 3.01080000E+00, 2.94570000E+00, 3.44750000E+00, 3.57890000E+00, 3.57830000E+00, 3.53010000E+00, 3.52620000E+00, 3.46790000E+00, 3.29400000E+00, 3.24350000E+00, 3.21150000E+00, 3.18750000E+00, 3.16920000E+00, 3.17370000E+00, 3.36170000E+00, 3.50360000E+00, 3.54330000E+00, 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4.67690000E+00, 4.51580000E+00, 4.32910000E+00, 4.36090000E+00, 4.34620000E+00, 4.32650000E+00, 4.43410000E+00} \ +} +#define C6AB_TABLE { \ + {3.02670000E+00, 1.00000000E+00, 1.00000000E+00, 9.11800000E-01, 9.11800000E-01}, \ + {2.08350000E+00, 2.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {1.55830000E+00, 2.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.89448000E+01, 3.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {2.21508000E+01, 3.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.16344540E+03, 3.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.44415000E+01, 4.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {1.48246000E+01, 4.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.94619000E+02, 4.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.57486300E+02, 4.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.73143000E+01, 5.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {1.10975000E+01, 5.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.83730800E+02, 5.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.61597100E+02, 5.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.07177700E+02, 5.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.21402000E+01, 6.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {8.18410000E+00, 6.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.69903000E+02, 6.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.02956000E+02, 6.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {7.12794000E+01, 6.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.91130000E+01, 6.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {8.71710000E+00, 7.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {6.13800000E+00, 7.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.08485400E+02, 7.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {6.86458000E+01, 7.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.91132000E+01, 7.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.48146000E+01, 7.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.52685000E+01, 7.00000000E+00, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {6.71800000E+00, 8.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {4.89490000E+00, 8.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {7.69613000E+01, 8.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.01252000E+01, 8.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.67247000E+01, 8.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.65929000E+01, 8.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.96546000E+01, 8.00000000E+00, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.55059000E+01, 8.00000000E+00, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.16160000E+00, 9.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {3.88250000E+00, 9.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.50933000E+01, 9.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.67453000E+01, 9.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.74821000E+01, 9.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.02827000E+01, 9.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.52418000E+01, 9.00000000E+00, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.21834000E+01, 9.00000000E+00, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {9.69160000E+00, 9.00000000E+00, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.01120000E+00, 1.00000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {3.10250000E+00, 1.00000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.04731000E+01, 1.00000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.74867000E+01, 1.00000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.09022000E+01, 1.00000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.56740000E+01, 1.00000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.19479000E+01, 1.00000000E+01, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {9.66060000E+00, 1.00000000E+01, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {7.76910000E+00, 1.00000000E+01, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {6.28960000E+00, 1.00000000E+01, 1.00000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {4.68232000E+01, 1.10000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {2.68628000E+01, 1.10000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.36732720E+03, 1.10000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.87456300E+02, 1.10000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.38721200E+02, 1.10000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.03763100E+02, 1.10000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.30656300E+02, 1.10000000E+01, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {9.30263000E+01, 1.10000000E+01, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {6.68423000E+01, 1.10000000E+01, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.92799000E+01, 1.10000000E+01, 1.00000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {1.60802860E+03, 1.10000000E+01, 1.10000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {3.83531000E+01, 1.20000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {2.30320000E+01, 1.20000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {8.30815600E+02, 1.20000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.18216400E+02, 1.20000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.58130300E+02, 1.20000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.62608200E+02, 1.20000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.07615000E+02, 1.20000000E+01, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {7.82250000E+01, 1.20000000E+01, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.71605000E+01, 1.20000000E+01, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.26771000E+01, 1.20000000E+01, 1.00000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {9.85169700E+02, 1.20000000E+01, 1.10000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {6.83375800E+02, 1.20000000E+01, 1.20000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {3.62909000E+01, 1.30000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {2.23224000E+01, 1.30000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {7.05825400E+02, 1.30000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.72630200E+02, 1.30000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.36478000E+02, 1.30000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.52093400E+02, 1.30000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.02200000E+02, 1.30000000E+01, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {7.50755000E+01, 1.30000000E+01, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.53412000E+01, 1.30000000E+01, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.15966000E+01, 1.30000000E+01, 1.00000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {8.38964800E+02, 1.30000000E+01, 1.10000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {6.03468900E+02, 1.30000000E+01, 1.20000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {5.40540600E+02, 1.30000000E+01, 1.30000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {2.95947000E+01, 1.40000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {1.88500000E+01, 1.40000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.95344900E+02, 1.40000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.79786300E+02, 1.40000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.84511100E+02, 1.40000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.22138700E+02, 1.40000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {8.38498000E+01, 1.40000000E+01, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {6.25349000E+01, 1.40000000E+01, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.66936000E+01, 1.40000000E+01, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.54550000E+01, 1.40000000E+01, 1.00000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {5.91045800E+02, 1.40000000E+01, 1.10000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {4.47642300E+02, 1.40000000E+01, 1.20000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {4.08960600E+02, 1.40000000E+01, 1.30000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {3.17857400E+02, 1.40000000E+01, 1.40000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {2.37604000E+01, 1.50000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {1.56689000E+01, 1.50000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.50803000E+02, 1.50000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.08733100E+02, 1.50000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.42348100E+02, 1.50000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {9.67503000E+01, 1.50000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {6.77873000E+01, 1.50000000E+01, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.13098000E+01, 1.50000000E+01, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.88084000E+01, 1.50000000E+01, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.97767000E+01, 1.50000000E+01, 1.00000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {4.20006400E+02, 1.50000000E+01, 1.10000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {3.30780100E+02, 1.50000000E+01, 1.20000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {3.07296500E+02, 1.50000000E+01, 1.30000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {2.44354600E+02, 1.50000000E+01, 1.40000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {1.91688700E+02, 1.50000000E+01, 1.50000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {2.00948000E+01, 1.60000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {1.36108000E+01, 1.60000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.73786700E+02, 1.60000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.67951300E+02, 1.60000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {1.17112100E+02, 1.60000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {8.10919000E+01, 1.60000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {5.76734000E+01, 1.60000000E+01, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {4.41470000E+01, 1.60000000E+01, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {3.37264000E+01, 1.60000000E+01, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ + {2.60940000E+01, 1.60000000E+01, 1.00000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {3.28599000E+02, 1.60000000E+01, 1.10000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {2.64666500E+02, 1.60000000E+01, 1.20000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {2.48500800E+02, 1.60000000E+01, 1.30000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {2.00537400E+02, 1.60000000E+01, 1.40000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {1.59489800E+02, 1.60000000E+01, 1.50000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {1.34006600E+02, 1.60000000E+01, 1.60000000E+01, 0.00000000E+00, 0.00000000E+00}, \ + {1.67052000E+01, 1.70000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ + {1.16302000E+01, 1.70000000E+01, 2.00000000E+00, 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a/unittest/force-styles/tests/manybody-pair-d3.yaml b/unittest/force-styles/tests/manybody-pair-d3.yaml new file mode 100644 index 0000000000..c080247b89 --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-d3.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 17 Apr 2024 +tags: generated +date_generated: Mon Dec 9 17:36:37 2024 +epsilon: 1e-11 +skip_tests: single +prerequisites: ! | + pair d3 +pre_commands: ! "" +post_commands: ! "" +input_file: in.manybody +pair_style: d3 zero pbe 12.0 12.0 +pair_coeff: ! | + * * Si Si Si Si Si Si Si Si +extract: ! "" +natoms: 64 +init_vdwl: -9.262365243925203 +init_coul: 0 +init_stress: ! |- + -1.8070680187151131e+00 -1.8151671933941584e+00 -1.9214651828014326e+00 -4.1552461934576006e-02 -7.1708481007728198e-01 -1.3638435806044302e-01 +init_forces: ! |2 + 1 4.5901745485403295e-04 -5.8645004074280530e-03 -2.6408414312694140e-03 + 2 4.1982212100084848e-02 7.7916988681057701e-03 4.1558505657116980e-03 + 3 -1.0599537920220059e-03 -1.5284351930588387e-03 1.3250226337933743e-03 + 4 1.2952849248662775e-02 -1.2730397233111836e-02 6.4718612422628536e-03 + 5 1.9307066713768282e-03 3.1031437418921910e-03 3.5451961493820740e-03 + 6 6.0636534459212882e-03 -3.4538157278896163e-02 -1.5549038115507513e-02 + 7 -5.5478612765789935e-03 9.7600792853363150e-03 -2.1450928858953930e-02 + 8 1.7128888892908867e-05 -1.3865910341446424e-04 8.9170060388590313e-04 + 9 -5.8527207667384923e-02 8.5011601448529789e-02 7.9837310968768324e-02 + 10 -9.9174557740649288e-03 1.3163286903593812e-02 1.2367199081011528e-02 + 11 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From 3aeb64de89a936bfd693cdcfd16b77647da99dac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 11 Dec 2024 15:32:25 -0500 Subject: [PATCH 22/51] rename pair style and fully integrate into build and manual --- doc/src/Commands_pair.rst | 1 + .../{pair_d3.rst => pair_dispersion_d3.rst} | 88 +++++----- doc/src/pair_style.rst | 1 + src/.gitignore | 3 + .../{pair_d3_pars.h => d3_parameters.h} | 25 ++- .../{pair_d3.cpp => pair_dispersion_d3.cpp} | 129 +++++++-------- .../{pair_d3.h => pair_dispersion_d3.h} | 23 +-- .../force-styles/tests/manybody-pair-d3.yaml | 155 ------------------ .../tests/manybody-pair-dispersion_d3.yaml | 154 +++++++++++++++++ 9 files changed, 297 insertions(+), 282 deletions(-) rename doc/src/{pair_d3.rst => pair_dispersion_d3.rst} (63%) rename src/EXTRA-PAIR/{pair_d3_pars.h => d3_parameters.h} (99%) rename src/EXTRA-PAIR/{pair_d3.cpp => pair_dispersion_d3.cpp} (93%) rename src/EXTRA-PAIR/{pair_d3.h => pair_dispersion_d3.h} (85%) delete mode 100644 unittest/force-styles/tests/manybody-pair-d3.yaml create mode 100644 unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 5f42f53bd5..75a7bb83cb 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -80,6 +80,7 @@ OPT. * :doc:`coul/tt ` * :doc:`coul/wolf (ko) ` * :doc:`coul/wolf/cs ` + * :doc:`dispersion/d3 ` * :doc:`dpd (giko) ` * :doc:`dpd/coul/slater/long (g) ` * :doc:`dpd/ext (ko) ` diff --git a/doc/src/pair_d3.rst b/doc/src/pair_dispersion_d3.rst similarity index 63% rename from doc/src/pair_d3.rst rename to doc/src/pair_dispersion_d3.rst index 6b5d0325df..5b245be57c 100644 --- a/doc/src/pair_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -1,21 +1,17 @@ -.. index:: pair_style d3 -.. - .. index:: pair_style d3/kk +.. index:: pair_style dispersion/d3 -pair_style d3 command -===================== -.. - Accelerator Variants: *d3/kk* +pair_style dispersion/d3 command +================================ Syntax """""" .. code-block:: LAMMPS - pair_style d3 damping functional cutoff cn_cutoff + pair_style dispersion/d3 damping functional cutoff cn_cutoff * damping = damping function: *zero*, *zerom*, *bj*, or *bjm* -* functional = XC functional form: *pbe*, *pbe0*, etc. +* functional = XC functional form: *pbe*, *pbe0*, ... (see list below) * cutoff = global cutoff (distance units) * cn_cutoff = coordination number cutoff (distance units) @@ -24,14 +20,19 @@ Examples .. code-block:: LAMMPS - pair_style d3 zero pbe 30.0 20.0 + pair_style dispersion/d3 zero pbe 30.0 20.0 pair_coeff * * C Description """"""""""" -Style *d3* computes the dispersion energy-correction used in the DFT-D3 -method of Grimme :ref:`(Grimme1) `. +.. versionadded:: TBD + +Style *dispersion/d3* computes the dispersion energy-correction used in +the DFT-D3 method of Grimme :ref:`(Grimme1) `. It would +typically be used with a machine learning potential that was trained +with results from plain DFT calculations without the dispersion +correction through pair_style hybrid/overlay. The energy contribution :math:`E_i` for an atom :math:`i` is given by: @@ -41,19 +42,22 @@ The energy contribution :math:`E_i` for an atom :math:`i` is given by: s_6 \frac{C_{6,ij}}{r^6_{ij}} f_6^{damp}(r_{ij}) + s_8 \frac{C_{8,ij}}{r^8_{ij}} f_8^{damp}(r_{ij}) \big) -where :math:`C_n` is the averaged, geometry-dependent nth-order dispersion -coefficient for atom pair :math:`ij`, :math:`r_{ij}` their internuclear distance, +where :math:`C_n` is the averaged, geometry-dependent nth-order dispersion +coefficient for atom pair :math:`ij`, :math:`r_{ij}` their internuclear distance, :math:`s_n` are XC functional-dependent scaling factor, and :math:`f_n^{damp}` are damping functions. -N.B.: in the current version of the code, it is *not* possible to calculate three-body -dispersion contributions, according for example to the Axilrod-Teller-Muto model. +.. note:: -Available damping functions are the original "zero-damping" :ref:`(Grimme1) `, -Becke-Johnson damping :ref:`(Grimme2) `, and their revised forms :ref:`(Sherrill) `. + It is currently *not* possible to calculate three-body dispersion + contributions, according for example to the Axilrod-Teller-Muto model. -Available XC functional scaling factors are listed in the table below, and depend on -the selected damping function. +Available damping functions are the original "zero-damping" +:ref:`(Grimme1) `, Becke-Johnson damping :ref:`(Grimme2) +`, and their revised forms :ref:`(Sherrill) `. + +Available XC functional scaling factors are listed in the table below, +and depend on the selected damping function. +------------------+--------------------------------------------------------------------------------+ | Damping function | XC functional | @@ -77,39 +81,45 @@ the selected damping function. +------------------+--------------------------------------------------------------------------------+ -This style is primarly supposed to be used combined with a machine-learned -interatomic potential trained on a DFT dataset (the selected XC functional -should be chosen accordingly) via the *pair_style hybrid* command. +This style is primarly supposed to be used combined with a +machine-learned interatomic potential trained on a DFT dataset (the +selected XC functional should be chosen accordingly) via the *pair_style +hybrid* command. Coefficients """""""""""" -All the required coefficients are already stored internally, in the pair_d3_pars.h file. -The only information to provide are the chemical symbols of the atoms. -The number of chemical symbols given must be equal to the number of atom types -used and should match their ordering. +All the required coefficients are already stored internally, in the +d3_paramerters.h file. The only information to provide are the chemical +symbols of the atoms. The number of chemical symbols given must be +equal to the number of atom types used and should match their ordering. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This pair style does not support mixing since all parameters are explicit for each pair. +This pair style does not support mixing since all parameters are +explicit for each pair of atom types. -This pair style does not support the :doc:`pair_modify` shift, table, and tail options. +This pair style does not support the :doc:`pair_modify` shift, table, +and tail options. -This pair style does not write its information to :doc:`binary restart files `. +This pair style does not write its information to :doc:`binary restart +files `. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the *inner*, *middle*, *outer* keywords. - Restrictions """""""""""" -Style *d3* is part of the EXTRA-PAIR package. It is only enabled if LAMMPS -was built with that package. -See the :doc:`Build package ` page for more info. +Style *dispersion/d3* is part of the EXTRA-PAIR package. It is only +enabled if LAMMPS was built with that package. See the :doc:`Build +package ` page for more info. + +It is currently *not* possible to calculate three-body dispersion +contributions, ccording for example to the Axilrod-Teller-Muto model. Related commands """""""""""""""" @@ -125,16 +135,12 @@ none .. _Grimme1: -**(Grimme1)** S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, -J. Chem. Phys. 132, 154104 (2010). -. +**(Grimme1)** S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). .. _Grimme2: -**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, -J. Comput. Chem. 32, 1456 (2011); DOI:10.1002/jcc.21759. +**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456 (2011); DOI:10.1002/jcc.21759. .. _Sherrill: -**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, -J. Phys. Chem. Lett., 7, 2197, (2016); DOI: 10.1021/acs.jpclett.6b00780. +**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett., 7, 2197, (2016); DOI: 10.1021/acs.jpclett.6b00780. diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index fc2ed2b9a9..93e02422d2 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -172,6 +172,7 @@ accelerated styles exist. * :doc:`coul/tt ` - damped charge-dipole Coulomb for Drude dipoles * :doc:`coul/wolf ` - Coulomb via Wolf potential * :doc:`coul/wolf/cs ` - Coulomb via Wolf potential with core/shell adjustments +* :doc:`dispersion/d3 ` - Dispersion correction for potentials derived from DFT functionals * :doc:`dpd ` - dissipative particle dynamics (DPD) * :doc:`dpd/coul/slater/long ` - dissipative particle dynamics (DPD) with electrostatic interactions * :doc:`dpd/ext ` - generalized force field for DPD diff --git a/src/.gitignore b/src/.gitignore index f0554e3bfe..7208988bd4 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1217,6 +1217,9 @@ /pair_dipole_cut.h /pair_dipole_sf.cpp /pair_dipole_sf.h +/d3_parameters.h +/pair_dispersion_d3.h +/pair_dispersion_d3.cpp /pair_dsmc.cpp /pair_dsmc.h /pair_e3b.cpp diff --git a/src/EXTRA-PAIR/pair_d3_pars.h b/src/EXTRA-PAIR/d3_parameters.h similarity index 99% rename from src/EXTRA-PAIR/pair_d3_pars.h rename to src/EXTRA-PAIR/d3_parameters.h index ffe9357bc1..3ff9dc6ea3 100644 --- a/src/EXTRA-PAIR/pair_d3_pars.h +++ b/src/EXTRA-PAIR/d3_parameters.h @@ -1,4 +1,26 @@ -#define R0AB_TABLE { \ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- + Contributing authors: + Sonia Salomoni^1,^2 + Arthur France-Lanord^1 + + ^1: IMPMC, CNRS, Sorbonne Universite, Paris, France + ^2: SCAI, Sorbonne Universite, Paris, France +------------------------------------------------------------------------- */ +#ifndef LMP_D3_PARAMETERS_H +#define LMP_D3_PARAMETERS_H + +#define R0AB_TABLE { \ {2.18230000E+00, 1.85470000E+00, 2.90860000E+00, 2.35500000E+00, 2.51410000E+00, 2.44920000E+00, 2.36670000E+00, 2.17680000E+00, 2.06460000E+00, 1.98920000E+00, 2.98980000E+00, 2.51290000E+00, 2.87660000E+00, 2.88840000E+00, 2.83040000E+00, 2.61900000E+00, 2.47570000E+00, 2.37250000E+00, 3.21470000E+00, 2.75970000E+00, 2.73610000E+00, 2.68320000E+00, 2.63790000E+00, 2.92300000E+00, 2.54900000E+00, 2.49260000E+00, 2.46670000E+00, 2.45150000E+00, 2.44130000E+00, 2.43180000E+00, 2.85020000E+00, 2.92260000E+00, 2.91400000E+00, 2.73000000E+00, 2.60260000E+00, 2.50870000E+00, 3.28930000E+00, 2.87860000E+00, 2.89970000E+00, 2.85350000E+00, 3.09050000E+00, 3.03010000E+00, 2.91890000E+00, 2.85780000E+00, 2.82400000E+00, 2.80040000E+00, 2.78460000E+00, 2.54240000E+00, 2.97430000E+00, 3.07750000E+00, 3.08930000E+00, 2.90910000E+00, 2.78060000E+00, 2.68480000E+00, 3.39680000E+00, 3.06300000E+00, 3.06320000E+00, 2.94550000E+00, 2.92440000E+00, 2.90460000E+00, 2.88780000E+00, 2.87090000E+00, 2.85680000E+00, 2.67980000E+00, 2.51890000E+00, 3.04810000E+00, 2.81360000E+00, 2.80320000E+00, 2.79670000E+00, 2.78970000E+00, 2.83950000E+00, 2.90070000E+00, 2.85590000E+00, 2.81100000E+00, 2.76760000E+00, 2.69120000E+00, 2.78950000E+00, 2.75220000E+00, 2.72020000E+00, 2.53150000E+00, 2.98520000E+00, 3.11600000E+00, 3.14160000E+00, 2.96640000E+00, 2.83880000E+00, 2.74120000E+00, 3.41550000E+00, 3.05480000E+00, 3.38500000E+00, 3.09420000E+00, 3.01870000E+00, 2.98750000E+00, 2.96590000E+00, 2.87630000E+00}, \ {1.85470000E+00, 1.73470000E+00, 2.57320000E+00, 2.50950000E+00, 2.39170000E+00, 2.25270000E+00, 2.13280000E+00, 2.06250000E+00, 1.98910000E+00, 1.92510000E+00, 2.63970000E+00, 2.73210000E+00, 2.74270000E+00, 2.66050000E+00, 2.55380000E+00, 2.47970000E+00, 2.40190000E+00, 2.32890000E+00, 2.83150000E+00, 3.05880000E+00, 2.97650000E+00, 2.90600000E+00, 2.84940000E+00, 2.62230000E+00, 2.76230000E+00, 2.71360000E+00, 2.67090000E+00, 2.63380000E+00, 2.60060000E+00, 2.57290000E+00, 2.69340000E+00, 2.68380000E+00, 2.62710000E+00, 2.58700000E+00, 2.53550000E+00, 2.48140000E+00, 2.89910000E+00, 3.16580000E+00, 3.09530000E+00, 3.01670000E+00, 2.79980000E+00, 2.73120000E+00, 2.67770000E+00, 2.63340000E+00, 2.59600000E+00, 2.56210000E+00, 2.53240000E+00, 2.66010000E+00, 2.80580000E+00, 2.82750000E+00, 2.79170000E+00, 2.76380000E+00, 2.72090000E+00, 2.67400000E+00, 3.01220000E+00, 3.32710000E+00, 3.26620000E+00, 3.24700000E+00, 3.22410000E+00, 3.20440000E+00, 3.18900000E+00, 3.17370000E+00, 3.16080000E+00, 3.01510000E+00, 2.97030000E+00, 2.95840000E+00, 3.09510000E+00, 3.08050000E+00, 3.06890000E+00, 3.06360000E+00, 3.00810000E+00, 2.96740000E+00, 2.90500000E+00, 2.85200000E+00, 2.80780000E+00, 2.76040000E+00, 2.58490000E+00, 2.55240000E+00, 2.51830000E+00, 2.61040000E+00, 2.78810000E+00, 2.84820000E+00, 2.83250000E+00, 2.82090000E+00, 2.78900000E+00, 2.74890000E+00, 3.05220000E+00, 3.32060000E+00, 3.42080000E+00, 3.20750000E+00, 3.19180000E+00, 3.16740000E+00, 3.14420000E+00, 3.12940000E+00}, \ {2.90860000E+00, 2.57320000E+00, 3.49560000E+00, 2.98020000E+00, 2.99770000E+00, 3.19330000E+00, 2.87840000E+00, 2.63950000E+00, 2.50860000E+00, 2.41900000E+00, 3.60310000E+00, 3.10520000E+00, 3.27760000E+00, 3.75130000E+00, 3.39320000E+00, 3.13310000E+00, 2.97890000E+00, 2.87600000E+00, 3.87240000E+00, 3.34740000E+00, 3.24750000E+00, 3.26130000E+00, 3.18400000E+00, 3.41610000E+00, 3.09910000E+00, 3.06930000E+00, 3.05750000E+00, 3.05110000E+00, 3.05400000E+00, 3.04160000E+00, 3.24670000E+00, 3.78670000E+00, 3.47710000E+00, 3.24710000E+00, 3.11290000E+00, 3.02390000E+00, 4.03880000E+00, 3.58230000E+00, 3.45240000E+00, 3.39780000E+00, 3.64480000E+00, 3.58210000E+00, 3.49250000E+00, 3.46730000E+00, 3.46350000E+00, 3.46170000E+00, 3.46520000E+00, 3.25550000E+00, 3.48300000E+00, 4.01810000E+00, 3.72620000E+00, 3.50660000E+00, 3.38120000E+00, 3.29250000E+00, 4.22410000E+00, 4.04320000E+00, 3.64320000E+00, 3.61080000E+00, 3.58480000E+00, 3.56210000E+00, 3.54120000E+00, 3.51990000E+00, 3.50500000E+00, 3.25860000E+00, 3.30630000E+00, 3.69190000E+00, 3.46350000E+00, 3.45190000E+00, 3.44450000E+00, 3.43440000E+00, 3.31710000E+00, 3.81740000E+00, 3.83250000E+00, 3.74800000E+00, 3.67250000E+00, 3.60370000E+00, 3.64840000E+00, 3.57420000E+00, 3.49470000E+00, 3.27340000E+00, 3.52840000E+00, 4.07390000E+00, 3.77350000E+00, 3.55470000E+00, 3.43290000E+00, 3.33740000E+00, 4.25410000E+00, 3.81320000E+00, 3.70040000E+00, 3.51520000E+00, 3.51270000E+00, 3.49710000E+00, 3.47950000E+00, 3.55980000E+00}, \ @@ -32481,3 +32503,4 @@ {3.91125000E+02, 4.82000000E+02, 4.50000000E+02, 3.90980000E+00, 3.91230000E+00}, \ {4.55285400E+02, 4.82000000E+02, 4.82000000E+02, 3.90980000E+00, 3.90980000E+00} \ } +#endif diff --git a/src/EXTRA-PAIR/pair_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp similarity index 93% rename from src/EXTRA-PAIR/pair_d3.cpp rename to src/EXTRA-PAIR/pair_dispersion_d3.cpp index d73f5724cc..9db3423f50 100644 --- a/src/EXTRA-PAIR/pair_d3.cpp +++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: + Contributing authors: Sonia Salomoni^1,^2 Arthur France-Lanord^1 @@ -20,14 +20,8 @@ ^2: SCAI, Sorbonne Universite, Paris, France ------------------------------------------------------------------------- */ -#include "pair_d3.h" -#include "pair_d3_pars.h" - -#include -#include -#include -#include -#include +#include "pair_dispersion_d3.h" +#include "d3_parameters.h" #include "atom.h" #include "comm.h" @@ -37,11 +31,14 @@ #include "neigh_list.h" #include "neighbor.h" +#include +#include +#include + using namespace LAMMPS_NS; // global ad hoc parameters static constexpr double K1 = 16.0; -static constexpr double K2 = 4.0/3.0; static constexpr double K3 = -4.0; /* reasonable choices for k3 are between 3 and 5 : @@ -56,7 +53,6 @@ static constexpr double K3 = -4.0; static constexpr int NUM_ELEMENTS = 94; // maximum element number static constexpr int N_PARS_COLS = 5; // number of columns in C6 table static constexpr int N_PARS_ROWS = 32385; // number of rows in C6 table -static constexpr int MAX_CN_ELEM = 5; // maximun coordination number for each element static constexpr double autoang = 0.52917725 ; // atomic units (Bohr) to Angstrom static constexpr double autoev = 27.21140795 ; // atomic units (Hartree) to eV @@ -65,7 +61,7 @@ static constexpr double autoev = 27.21140795 ; // atomic units (Hartree) to eV Constructor (Required) ------------------------------------------------------------------------- */ -PairD3::PairD3(LAMMPS *lmp) : Pair(lmp) +PairDispersionD3::PairDispersionD3(LAMMPS *lmp) : Pair(lmp) { nmax = 0; comm_forward = 2; @@ -74,13 +70,14 @@ PairD3::PairD3(LAMMPS *lmp) : Pair(lmp) restartinfo = 0; manybody_flag = 1; one_coeff = 1; + single_enable = 0; } /* ---------------------------------------------------------------------- Destructor (Required) ------------------------------------------------------------------------- */ -PairD3::~PairD3() +PairDispersionD3::~PairDispersionD3() { if (allocated) { memory->destroy(setflag); @@ -103,7 +100,7 @@ PairD3::~PairD3() Allocate all arrays (Required) ------------------------------------------------------------------------- */ -void PairD3::allocate() +void PairDispersionD3::allocate() { allocated = 1; int n = atom->ntypes; @@ -128,17 +125,9 @@ void PairD3::allocate() pair_style d3 rthr cn_thr damping_type ------------------------------------------------------------------------- */ -void PairD3::settings(int narg, char **arg) { +void PairDispersionD3::settings(int narg, char **arg) { - if (narg != 4) { - error->all(FLERR, - "Pair_style d3 needs 4 arguments:\n" - "\t damping_type : type of the damping\n" - "\t functional_name : name of the functional\n" - "\t rthr : threshold for dispersion interaction\n" - "\t cn_thr : threshold for coordination number calculation\n" - ); - } + if (narg != 4) error->all(FLERR, "Pair_style dispersion/d3 needs 4 arguments"); damping_type = arg[0]; std::string functional_name = arg[1]; @@ -154,10 +143,10 @@ void PairD3::settings(int narg, char **arg) { } /* ---------------------------------------------------------------------- - finds atomic number (used in PairD3::coeff) + finds atomic number (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -int PairD3::find_atomic_number(std::string& key) { +int PairDispersionD3::find_atomic_number(std::string& key) { std::transform(key.begin(), key.end(), key.begin(), ::tolower); if (key.length() == 1) { key += " "; } @@ -189,10 +178,10 @@ int PairD3::find_atomic_number(std::string& key) { } /* ---------------------------------------------------------------------- - Check whether an integer value in an integer array (used in PairD3::coeff) + Check whether an integer value in an integer array (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -std::vector PairD3::is_int_in_array(int array[], int size, int value) { +std::vector PairDispersionD3::is_int_in_array(int array[], int size, int value) { std::vector indices; for (int i = 0; i < size; ++i) { if (array[i] == value) { @@ -204,11 +193,11 @@ std::vector PairD3::is_int_in_array(int array[], int size, int value) { /* ---------------------------------------------------------------------- - Read r0ab values from r0ab.csv (used in PairD3::coeff) + Read r0ab values from r0ab.csv (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -void PairD3::read_r0ab(int* atomic_numbers, int ntypes) { - +void PairDispersionD3::read_r0ab(int* atomic_numbers, int ntypes) { + const double r0ab_table[NUM_ELEMENTS][NUM_ELEMENTS] = R0AB_TABLE; for (int i = 1; i <= ntypes; i++) { @@ -219,10 +208,10 @@ void PairD3::read_r0ab(int* atomic_numbers, int ntypes) { } /* ---------------------------------------------------------------------- - Get atom pair indices and grid indices (used in PairD3::read_c6ab) + Get atom pair indices and grid indices (used in PairDispersionD3::read_c6ab) ------------------------------------------------------------------------- */ -void PairD3::set_limit_in_pars_array(int& idx_atom_1, int& idx_atom_2, int& idx_i, int& idx_j) { +void PairDispersionD3::set_limit_in_pars_array(int& idx_atom_1, int& idx_atom_2, int& idx_i, int& idx_j) { idx_i = 0; idx_j = 0; @@ -240,10 +229,10 @@ void PairD3::set_limit_in_pars_array(int& idx_atom_1, int& idx_atom_2, int& idx_ } /* ---------------------------------------------------------------------- - Read c6ab values from c6ab.csv (used in PairD3::coeff) + Read c6ab values from c6ab.csv (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -void PairD3::read_c6ab(int* atomic_numbers, int ntypes) { +void PairDispersionD3::read_c6ab(int* atomic_numbers, int ntypes) { for (int i = 0; i <= ntypes; i++) { mxci[i] = 0; } int grid_i = 0, grid_j = 0; @@ -292,7 +281,7 @@ void PairD3::read_c6ab(int* atomic_numbers, int ntypes) { pair_coeff * * path_r0ab.csv path_c6ab.csv functional element1 element2 ... ------------------------------------------------------------------------- */ -void PairD3::coeff(int narg, char **arg) { +void PairDispersionD3::coeff(int narg, char **arg) { int ntypes = atom->ntypes; if (narg != ntypes + 2) { error->all(FLERR, "Pair_coeff * * needs: element1 element2 ..."); } @@ -391,7 +380,7 @@ void PairD3::coeff(int narg, char **arg) { Calculate coordination number of atoms ------------------------------------------------------------------------- */ -void PairD3::calc_coordination_number() { +void PairDispersionD3::calc_coordination_number() { double **x = atom->x; int *type = atom->type; @@ -433,14 +422,14 @@ void PairD3::calc_coordination_number() { delrj[0] = x[i][0] - x[j][0]; delrj[1] = x[i][1] - x[j][1]; delrj[2] = x[i][2] - x[j][2]; - + double rsq = delrj[0]*delrj[0] + delrj[1]*delrj[1] + delrj[2]*delrj[2]; // if the atoms are too far away don't consider the contribution if (rsq > cn_thr) continue; double rr = sqrt(rsq); - double rcov_ij = (rcov[itype] + rcov[jtype]) * autoang; + double rcov_ij = (rcov[itype] + rcov[jtype]) * autoang; double cn_ij = 1.0f / (1.0f + expf(-K1*((rcov_ij/rr)-1.0f))); // update coordination number @@ -460,18 +449,18 @@ void PairD3::calc_coordination_number() { Get derivative of C6 ------------------------------------------------------------------------- */ -double* PairD3::get_dC6(int iat, int jat, double cni, double cnj){ +double* PairDispersionD3::get_dC6(int iat, int jat, double cni, double cnj){ static double c6_res[3] = {}; - double c6_ref, itype, jtype, cni_ref, cnj_ref; + double c6_ref, cni_ref, cnj_ref; double c6mem, r_save, r; double expterm, term; double num, den, d_num_i, d_num_j, d_den_i, d_den_j; c6mem = -1.0e20f, r_save = 1.0e20f; - num = 0 ; den = 0 ; d_num_i = 0 ; d_num_j = 0; d_den_i = 0; d_den_j = 0; + num = 0 ; den = 0 ; d_num_i = 0 ; d_num_j = 0; d_den_i = 0; d_den_j = 0; - for (int ci = 0; ci <= mxci[iat]; ci++){ + for (int ci = 0; ci <= mxci[iat]; ci++){ for (int cj = 0; cj <= mxci[jat]; cj++){ c6_ref = c6ab[iat][jat][ci][cj][0]; @@ -489,7 +478,7 @@ double* PairD3::get_dC6(int iat, int jat, double cni, double cnj){ } expterm = exp(static_cast(K3) * static_cast(r)); - + num += c6_ref*expterm; den += expterm; @@ -512,7 +501,7 @@ double* PairD3::get_dC6(int iat, int jat, double cni, double cnj){ c6_res[2] = ((d_num_j*den)-(d_den_j*num)) / (den*den); } else { c6_res[0] = c6mem; c6_res[1] = 0; c6_res[2] = 0; - } + } return c6_res; } @@ -520,7 +509,7 @@ double* PairD3::get_dC6(int iat, int jat, double cni, double cnj){ Compute : energy, force, and stress (Required) ------------------------------------------------------------------------- */ -void PairD3::compute(int eflag, int vflag) { +void PairDispersionD3::compute(int eflag, int vflag) { std::unordered_map dampingMap = { {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4} @@ -537,10 +526,10 @@ void PairD3::compute(int eflag, int vflag) { int *type = atom->type; int nlocal = atom->nlocal; - double *special_lj = force->special_lj; + double *special_lj = force->special_lj; int newton_pair = force->newton_pair; - int inum = list->inum; + int inum = list->inum; int* ilist = list->ilist; int* numneigh = list->numneigh; int** firstneigh = list->firstneigh; @@ -556,7 +545,7 @@ void PairD3::compute(int eflag, int vflag) { int jnum = numneigh[i]; int* jlist = firstneigh[i]; - + // fprintf(stderr, "> i, type[i], CN[i], C6[i,i] : %d, %d, %f, %f\n", atom->tag[i], type[i], cn[i], get_dC6(type[i],type[i],cn[i],cn[i])[0]/(autoev*pow(autoang,6))); for (int jj = 0; jj < jnum; jj++) { @@ -570,7 +559,7 @@ void PairD3::compute(int eflag, int vflag) { double delz = ztmp - x[j][2]; double rsq = delx*delx + dely*dely + delz*delz; - + if (rsq < cutsq[type[i]][type[j]]) { double r = sqrt(rsq); @@ -650,7 +639,7 @@ void PairD3::compute(int eflag, int vflag) { t6 = r6+pow((a1*r0+a2),6); t8 = r8+pow((a1*r0+a2),8); - e6 = C6/t6; + e6 = C6/t6; e8 = C8/t8; tmp6 = 6.0*s6*C6*r4/(t6*t6); @@ -658,7 +647,7 @@ void PairD3::compute(int eflag, int vflag) { fpair = -(tmp6+tmp8) ; fpair *= factor_lj; - } + } break; case 4:{ // bjm @@ -671,7 +660,7 @@ void PairD3::compute(int eflag, int vflag) { t6 = r6+pow((a1*r0+a2),6); t8 = r8+pow((a1*r0+a2),8); - e6 = C6/t6; + e6 = C6/t6; e8 = C8/t8; tmp6 = 6.0*s6*C6*r4/(t6*t6); @@ -701,7 +690,7 @@ void PairD3::compute(int eflag, int vflag) { f[j][2] -= delz*fpair; } - if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); } } } @@ -712,7 +701,7 @@ void PairD3::compute(int eflag, int vflag) { comm->forward_comm(this); // After calculating all derivatives dE/dr_ij w.r.t. distances, - // the grad w.r.t. the coordinates is calculated dE/dr_ij * dr_ij/dxyz_i + // the grad w.r.t. the coordinates is calculated dE/dr_ij * dr_ij/dxyz_i for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; @@ -720,10 +709,10 @@ void PairD3::compute(int eflag, int vflag) { double xtmp = x[i][0]; double ytmp = x[i][1]; double ztmp = x[i][2]; - + int jnum = numneigh[i]; int* jlist = firstneigh[i]; - + for (int jj = 0; jj < jnum; jj++) { int j = jlist[jj]; @@ -735,7 +724,7 @@ void PairD3::compute(int eflag, int vflag) { double delz = ztmp - x[j][2]; double rsq = delx*delx + dely*dely + delz*delz; - + if (rsq < cutsq[type[i]][type[j]]) { double r = sqrt(rsq); @@ -762,7 +751,7 @@ void PairD3::compute(int eflag, int vflag) { f[j][1] -= dely*fpair; f[j][2] -= delz*fpair; } - if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz); } } } @@ -770,7 +759,7 @@ void PairD3::compute(int eflag, int vflag) { } -void PairD3::set_funcpar(std::string& functional_name) { +void PairDispersionD3::set_funcpar(std::string& functional_name) { std::unordered_map dampingMap = { {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4} @@ -882,7 +871,7 @@ void PairD3::set_funcpar(std::string& functional_name) { case 3: rs6 = 1.151808; s8 = 1.020078; rs8 = 0.035964; break; case 4: rs6 = 1.279637; s8 = 1.841686; rs8 = 0.014370; break; case 5: rs6 = 1.233460; s8 = 1.945174; rs8 = 0.000000; break; - case 6: rs6 = 2.340218; s8 = 0.000000; rs8 = 0.129434; break; + case 6: rs6 = 2.340218; s8 = 0.000000; rs8 = 0.129434; break; case 7: rs6 = 2.077949; s8 = 0.000081; rs8 = 0.116755; break; case 8: rs6 = 1.366361; s8 = 1.280619; rs8 = 0.003160; break; default: @@ -993,7 +982,7 @@ void PairD3::set_funcpar(std::string& functional_name) { //fprintf(stderr,"alpha : %f\n", alpha); a2 = a2*autoang; - } + } break; case 4:{ // bjm @@ -1041,7 +1030,7 @@ void PairD3::set_funcpar(std::string& functional_name) { init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairD3::init_one(int i, int j) { +double PairDispersionD3::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); @@ -1050,7 +1039,7 @@ double PairD3::init_one(int i, int j) { return std::sqrt(rthr); } -void PairD3::init_style() +void PairDispersionD3::init_style() { if (atom->tag_enable == 0) error->all(FLERR,"Pair style D3 requires atom IDs"); @@ -1065,7 +1054,7 @@ void PairD3::init_style() Communication ------------------------------------------------------------------------- */ -int PairD3::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +int PairDispersionD3::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { int i,j,m; @@ -1079,14 +1068,14 @@ int PairD3::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, i if (communicationStage == 2) { for (i = 0; i < n; i ++) { j = list[i]; - buf[m++] = dc6[j]; + buf[m++] = dc6[j]; } } return m; } -void PairD3::unpack_forward_comm(int n, int first, double *buf) +void PairDispersionD3::unpack_forward_comm(int n, int first, double *buf) { int i,m,last; @@ -1104,7 +1093,7 @@ void PairD3::unpack_forward_comm(int n, int first, double *buf) } } -int PairD3::pack_reverse_comm(int n, int first, double *buf) +int PairDispersionD3::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; @@ -1123,7 +1112,7 @@ int PairD3::pack_reverse_comm(int n, int first, double *buf) return m; } -void PairD3::unpack_reverse_comm(int n, int *list, double *buf) +void PairDispersionD3::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; @@ -1139,5 +1128,5 @@ void PairD3::unpack_reverse_comm(int n, int *list, double *buf) j = list[i]; dc6[j] += buf[m++]; } - } + } } diff --git a/src/EXTRA-PAIR/pair_d3.h b/src/EXTRA-PAIR/pair_dispersion_d3.h similarity index 85% rename from src/EXTRA-PAIR/pair_d3.h rename to src/EXTRA-PAIR/pair_dispersion_d3.h index ae6d749dd2..58575c8a2e 100644 --- a/src/EXTRA-PAIR/pair_d3.h +++ b/src/EXTRA-PAIR/pair_dispersion_d3.h @@ -9,34 +9,27 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - ------------------------------------------------------------------------- - Contributing authors: - Sonia Salomoni^1,^2 - Arthur France-Lanord^1 - - ^1: IMPMC, CNRS, Sorbonne Universite, Paris, France - ^2: SCAI, Sorbonne Universite, Paris, France ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off -PairStyle(d3,PairD3); +PairStyle(dispersion/d3,PairDispersionD3); // clang-format on #else -#ifndef LMP_PAIR_D3_H -#define LMP_PAIR_D3_H +#ifndef LMP_PAIR_DISPERSION_D3_H +#define LMP_PAIR_DISPERSION_D3_H #include "pair.h" namespace LAMMPS_NS { -class PairD3 : public Pair { +class PairDispersionD3 : public Pair { public: - PairD3(class LAMMPS *); - ~PairD3() override; + PairDispersionD3(class LAMMPS *); + ~PairDispersionD3() override; void compute(int, int) override; @@ -74,7 +67,7 @@ class PairD3 : public Pair { double* dc6 = nullptr; // dC6i(iat) saves dE_dsp/dCN(iat) int communicationStage; // communication stage - + void allocate(); virtual void set_funcpar(std::string&); @@ -82,7 +75,7 @@ class PairD3 : public Pair { int find_atomic_number(std::string&); std::vector is_int_in_array(int*, int, int); - + void read_r0ab(int*, int); void set_limit_in_pars_array(int&, int&, int&, int&); void read_c6ab(int*, int); diff --git a/unittest/force-styles/tests/manybody-pair-d3.yaml b/unittest/force-styles/tests/manybody-pair-d3.yaml deleted file mode 100644 index c080247b89..0000000000 --- a/unittest/force-styles/tests/manybody-pair-d3.yaml +++ /dev/null @@ -1,155 +0,0 @@ ---- -lammps_version: 17 Apr 2024 -tags: generated -date_generated: Mon Dec 9 17:36:37 2024 -epsilon: 1e-11 -skip_tests: single -prerequisites: ! | - pair d3 -pre_commands: ! "" -post_commands: ! "" -input_file: in.manybody -pair_style: d3 zero pbe 12.0 12.0 -pair_coeff: ! | - * * Si Si Si Si Si Si Si Si -extract: ! "" -natoms: 64 -init_vdwl: -9.262365243925203 -init_coul: 0 -init_stress: ! |- - -1.8070680187151131e+00 -1.8151671933941584e+00 -1.9214651828014326e+00 -4.1552461934576006e-02 -7.1708481007728198e-01 -1.3638435806044302e-01 -init_forces: ! |2 - 1 4.5901745485403295e-04 -5.8645004074280530e-03 -2.6408414312694140e-03 - 2 4.1982212100084848e-02 7.7916988681057701e-03 4.1558505657116980e-03 - 3 -1.0599537920220059e-03 -1.5284351930588387e-03 1.3250226337933743e-03 - 4 1.2952849248662775e-02 -1.2730397233111836e-02 6.4718612422628536e-03 - 5 1.9307066713768282e-03 3.1031437418921910e-03 3.5451961493820740e-03 - 6 6.0636534459212882e-03 -3.4538157278896163e-02 -1.5549038115507513e-02 - 7 -5.5478612765789935e-03 9.7600792853363150e-03 -2.1450928858953930e-02 - 8 1.7128888892908867e-05 -1.3865910341446424e-04 8.9170060388590313e-04 - 9 -5.8527207667384923e-02 8.5011601448529789e-02 7.9837310968768324e-02 - 10 -9.9174557740649288e-03 1.3163286903593812e-02 1.2367199081011528e-02 - 11 -2.0922976094767239e-02 1.7815876096389776e-02 -3.2459912597209782e-02 - 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1 4.7667962897357161e-04 -5.8467702637711484e-03 -2.6991867527471512e-03 - 2 4.1869408756652363e-02 8.4979875395407335e-03 3.4984717622547718e-03 - 3 -9.9160928359434165e-04 -1.4869879159063026e-03 1.2223462368831279e-03 - 4 1.3147106330966834e-02 -1.2926544725178195e-02 6.7789603915220410e-03 - 5 1.9770775494690725e-03 3.1765296745866244e-03 3.5629842560420720e-03 - 6 5.7506960289548086e-03 -3.4699407410875724e-02 -1.5506043491316254e-02 - 7 -5.3406567968898640e-03 9.4551314879620617e-03 -2.0752905865024943e-02 - 8 8.7145147977422260e-05 -2.8842759092264801e-05 8.0207322297105345e-04 - 9 -5.8415508752186096e-02 8.4979266053546693e-02 7.9622715915771303e-02 - 10 -9.9578406937796439e-03 1.3145690562643045e-02 1.2350278010619288e-02 - 11 -2.0970548283965822e-02 1.7641558318643526e-02 -3.3050100269831226e-02 - 12 9.5891788552647905e-02 3.8024542707268488e-02 -9.8061835208236598e-03 - 13 -4.4952222762057452e-02 -7.6842596097771221e-02 4.2613909344784678e-02 - 14 1.4295961616915508e-02 -1.0328974978549363e-02 -1.5428512523395358e-02 - 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"" +post_commands: ! "" +input_file: in.manybody +pair_style: dispersion/d3 zero pbe 12.0 12.0 +pair_coeff: ! | + * * Si Si Si Si Si Si Si Si +extract: ! 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From 1e0a3f460138b698a175ff2a22a3ac9545b42474 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 Dec 2024 12:15:38 -0500 Subject: [PATCH 23/51] lower epsilon for macOS --- unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml b/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml index dee89ae2dd..005f5264bd 100644 --- a/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml +++ b/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml @@ -1,7 +1,7 @@ --- lammps_version: 19 Nov 2024 date_generated: Wed Dec 11 15:29:39 2024 -epsilon: 1e-10 +epsilon: 5e-8 skip_tests: prerequisites: ! | pair dispersion/d3 From 5e16a21d9e5a44b4ebc217d523e7d765314f228b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 Dec 2024 13:53:35 -0500 Subject: [PATCH 24/51] lower epsilon one more time --- unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml b/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml index 005f5264bd..b145ce6ee7 100644 --- a/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml +++ b/unittest/force-styles/tests/manybody-pair-dispersion_d3.yaml @@ -1,7 +1,7 @@ --- lammps_version: 19 Nov 2024 date_generated: Wed Dec 11 15:29:39 2024 -epsilon: 5e-8 +epsilon: 1e-7 skip_tests: prerequisites: ! | pair dispersion/d3 From 7921aeda9e8d3bf89fedae1b6fefb9cedeaa414e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 Dec 2024 20:56:35 -0500 Subject: [PATCH 25/51] convert defines and arrays on the stack with static constexpr local arrays --- src/EXTRA-PAIR/d3_parameters.h | 66375 ++++++++++++------------ src/EXTRA-PAIR/pair_dispersion_d3.cpp | 9 +- 2 files changed, 33895 insertions(+), 32489 deletions(-) diff --git a/src/EXTRA-PAIR/d3_parameters.h b/src/EXTRA-PAIR/d3_parameters.h index 3ff9dc6ea3..bc783846a9 100644 --- a/src/EXTRA-PAIR/d3_parameters.h +++ b/src/EXTRA-PAIR/d3_parameters.h @@ -20,32487 +20,33896 @@ #ifndef LMP_D3_PARAMETERS_H #define LMP_D3_PARAMETERS_H -#define R0AB_TABLE { \ - {2.18230000E+00, 1.85470000E+00, 2.90860000E+00, 2.35500000E+00, 2.51410000E+00, 2.44920000E+00, 2.36670000E+00, 2.17680000E+00, 2.06460000E+00, 1.98920000E+00, 2.98980000E+00, 2.51290000E+00, 2.87660000E+00, 2.88840000E+00, 2.83040000E+00, 2.61900000E+00, 2.47570000E+00, 2.37250000E+00, 3.21470000E+00, 2.75970000E+00, 2.73610000E+00, 2.68320000E+00, 2.63790000E+00, 2.92300000E+00, 2.54900000E+00, 2.49260000E+00, 2.46670000E+00, 2.45150000E+00, 2.44130000E+00, 2.43180000E+00, 2.85020000E+00, 2.92260000E+00, 2.91400000E+00, 2.73000000E+00, 2.60260000E+00, 2.50870000E+00, 3.28930000E+00, 2.87860000E+00, 2.89970000E+00, 2.85350000E+00, 3.09050000E+00, 3.03010000E+00, 2.91890000E+00, 2.85780000E+00, 2.82400000E+00, 2.80040000E+00, 2.78460000E+00, 2.54240000E+00, 2.97430000E+00, 3.07750000E+00, 3.08930000E+00, 2.90910000E+00, 2.78060000E+00, 2.68480000E+00, 3.39680000E+00, 3.06300000E+00, 3.06320000E+00, 2.94550000E+00, 2.92440000E+00, 2.90460000E+00, 2.88780000E+00, 2.87090000E+00, 2.85680000E+00, 2.67980000E+00, 2.51890000E+00, 3.04810000E+00, 2.81360000E+00, 2.80320000E+00, 2.79670000E+00, 2.78970000E+00, 2.83950000E+00, 2.90070000E+00, 2.85590000E+00, 2.81100000E+00, 2.76760000E+00, 2.69120000E+00, 2.78950000E+00, 2.75220000E+00, 2.72020000E+00, 2.53150000E+00, 2.98520000E+00, 3.11600000E+00, 3.14160000E+00, 2.96640000E+00, 2.83880000E+00, 2.74120000E+00, 3.41550000E+00, 3.05480000E+00, 3.38500000E+00, 3.09420000E+00, 3.01870000E+00, 2.98750000E+00, 2.96590000E+00, 2.87630000E+00}, \ - {1.85470000E+00, 1.73470000E+00, 2.57320000E+00, 2.50950000E+00, 2.39170000E+00, 2.25270000E+00, 2.13280000E+00, 2.06250000E+00, 1.98910000E+00, 1.92510000E+00, 2.63970000E+00, 2.73210000E+00, 2.74270000E+00, 2.66050000E+00, 2.55380000E+00, 2.47970000E+00, 2.40190000E+00, 2.32890000E+00, 2.83150000E+00, 3.05880000E+00, 2.97650000E+00, 2.90600000E+00, 2.84940000E+00, 2.62230000E+00, 2.76230000E+00, 2.71360000E+00, 2.67090000E+00, 2.63380000E+00, 2.60060000E+00, 2.57290000E+00, 2.69340000E+00, 2.68380000E+00, 2.62710000E+00, 2.58700000E+00, 2.53550000E+00, 2.48140000E+00, 2.89910000E+00, 3.16580000E+00, 3.09530000E+00, 3.01670000E+00, 2.79980000E+00, 2.73120000E+00, 2.67770000E+00, 2.63340000E+00, 2.59600000E+00, 2.56210000E+00, 2.53240000E+00, 2.66010000E+00, 2.80580000E+00, 2.82750000E+00, 2.79170000E+00, 2.76380000E+00, 2.72090000E+00, 2.67400000E+00, 3.01220000E+00, 3.32710000E+00, 3.26620000E+00, 3.24700000E+00, 3.22410000E+00, 3.20440000E+00, 3.18900000E+00, 3.17370000E+00, 3.16080000E+00, 3.01510000E+00, 2.97030000E+00, 2.95840000E+00, 3.09510000E+00, 3.08050000E+00, 3.06890000E+00, 3.06360000E+00, 3.00810000E+00, 2.96740000E+00, 2.90500000E+00, 2.85200000E+00, 2.80780000E+00, 2.76040000E+00, 2.58490000E+00, 2.55240000E+00, 2.51830000E+00, 2.61040000E+00, 2.78810000E+00, 2.84820000E+00, 2.83250000E+00, 2.82090000E+00, 2.78900000E+00, 2.74890000E+00, 3.05220000E+00, 3.32060000E+00, 3.42080000E+00, 3.20750000E+00, 3.19180000E+00, 3.16740000E+00, 3.14420000E+00, 3.12940000E+00}, \ - {2.90860000E+00, 2.57320000E+00, 3.49560000E+00, 2.98020000E+00, 2.99770000E+00, 3.19330000E+00, 2.87840000E+00, 2.63950000E+00, 2.50860000E+00, 2.41900000E+00, 3.60310000E+00, 3.10520000E+00, 3.27760000E+00, 3.75130000E+00, 3.39320000E+00, 3.13310000E+00, 2.97890000E+00, 2.87600000E+00, 3.87240000E+00, 3.34740000E+00, 3.24750000E+00, 3.26130000E+00, 3.18400000E+00, 3.41610000E+00, 3.09910000E+00, 3.06930000E+00, 3.05750000E+00, 3.05110000E+00, 3.05400000E+00, 3.04160000E+00, 3.24670000E+00, 3.78670000E+00, 3.47710000E+00, 3.24710000E+00, 3.11290000E+00, 3.02390000E+00, 4.03880000E+00, 3.58230000E+00, 3.45240000E+00, 3.39780000E+00, 3.64480000E+00, 3.58210000E+00, 3.49250000E+00, 3.46730000E+00, 3.46350000E+00, 3.46170000E+00, 3.46520000E+00, 3.25550000E+00, 3.48300000E+00, 4.01810000E+00, 3.72620000E+00, 3.50660000E+00, 3.38120000E+00, 3.29250000E+00, 4.22410000E+00, 4.04320000E+00, 3.64320000E+00, 3.61080000E+00, 3.58480000E+00, 3.56210000E+00, 3.54120000E+00, 3.51990000E+00, 3.50500000E+00, 3.25860000E+00, 3.30630000E+00, 3.69190000E+00, 3.46350000E+00, 3.45190000E+00, 3.44450000E+00, 3.43440000E+00, 3.31710000E+00, 3.81740000E+00, 3.83250000E+00, 3.74800000E+00, 3.67250000E+00, 3.60370000E+00, 3.64840000E+00, 3.57420000E+00, 3.49470000E+00, 3.27340000E+00, 3.52840000E+00, 4.07390000E+00, 3.77350000E+00, 3.55470000E+00, 3.43290000E+00, 3.33740000E+00, 4.25410000E+00, 3.81320000E+00, 3.70040000E+00, 3.51520000E+00, 3.51270000E+00, 3.49710000E+00, 3.47950000E+00, 3.55980000E+00}, \ - {2.35500000E+00, 2.50950000E+00, 2.98020000E+00, 3.09820000E+00, 2.94840000E+00, 3.02140000E+00, 2.76600000E+00, 2.66480000E+00, 2.69080000E+00, 2.54730000E+00, 3.12190000E+00, 3.29620000E+00, 3.23630000E+00, 3.16130000E+00, 3.11930000E+00, 3.05400000E+00, 3.14680000E+00, 2.98040000E+00, 3.46210000E+00, 3.62140000E+00, 3.50040000E+00, 3.43590000E+00, 3.42250000E+00, 2.89990000E+00, 3.32520000E+00, 3.26990000E+00, 3.23570000E+00, 3.22290000E+00, 3.19870000E+00, 3.16390000E+00, 3.19210000E+00, 3.17320000E+00, 3.17740000E+00, 3.14870000E+00, 3.28630000E+00, 3.13120000E+00, 3.61000000E+00, 3.76890000E+00, 3.61070000E+00, 3.53630000E+00, 3.07390000E+00, 3.04730000E+00, 2.96480000E+00, 2.92450000E+00, 2.90320000E+00, 2.91540000E+00, 2.87590000E+00, 3.28070000E+00, 3.34740000E+00, 3.33850000E+00, 3.35180000E+00, 3.33770000E+00, 3.49580000E+00, 3.33860000E+00, 3.78870000E+00, 4.00460000E+00, 3.80880000E+00, 3.85220000E+00, 3.82930000E+00, 3.80780000E+00, 3.79080000E+00, 3.77340000E+00, 3.75980000E+00, 3.52920000E+00, 3.62350000E+00, 3.59900000E+00, 3.68750000E+00, 3.67000000E+00, 3.65810000E+00, 3.64800000E+00, 3.48780000E+00, 3.58560000E+00, 3.54420000E+00, 3.51050000E+00, 3.48040000E+00, 3.41940000E+00, 3.01620000E+00, 2.95080000E+00, 2.87310000E+00, 3.22990000E+00, 3.34930000E+00, 3.35990000E+00, 3.37870000E+00, 3.37960000E+00, 3.55930000E+00, 3.39500000E+00, 3.82180000E+00, 3.97200000E+00, 3.88000000E+00, 3.66590000E+00, 3.68750000E+00, 3.67150000E+00, 3.65030000E+00, 3.74650000E+00}, \ - {2.51410000E+00, 2.39170000E+00, 2.99770000E+00, 2.94840000E+00, 3.21600000E+00, 2.95310000E+00, 2.77760000E+00, 2.64820000E+00, 2.62330000E+00, 2.49940000E+00, 3.76200000E+00, 3.13310000E+00, 3.59290000E+00, 3.36050000E+00, 3.18660000E+00, 3.06510000E+00, 2.97680000E+00, 2.90930000E+00, 3.88230000E+00, 3.43530000E+00, 3.41850000E+00, 3.35380000E+00, 3.27710000E+00, 3.05570000E+00, 3.18360000E+00, 3.12720000E+00, 3.09080000E+00, 3.06300000E+00, 3.04900000E+00, 3.01960000E+00, 3.56630000E+00, 3.38720000E+00, 3.25600000E+00, 3.16670000E+00, 3.10290000E+00, 3.05350000E+00, 3.93880000E+00, 3.57620000E+00, 3.60620000E+00, 3.53930000E+00, 3.29960000E+00, 3.21370000E+00, 3.12160000E+00, 3.07320000E+00, 3.04310000E+00, 3.02030000E+00, 3.00510000E+00, 3.13840000E+00, 3.68630000E+00, 3.53790000E+00, 3.42410000E+00, 3.34810000E+00, 3.29130000E+00, 3.24730000E+00, 4.00490000E+00, 4.15550000E+00, 3.79100000E+00, 3.66250000E+00, 3.63950000E+00, 3.61850000E+00, 3.59740000E+00, 3.58020000E+00, 3.56650000E+00, 3.53910000E+00, 3.45170000E+00, 3.88810000E+00, 3.49870000E+00, 3.48270000E+00, 3.47170000E+00, 3.46260000E+00, 3.53600000E+00, 3.64860000E+00, 3.50770000E+00, 3.43460000E+00, 3.37750000E+00, 3.30940000E+00, 3.12670000E+00, 3.07510000E+00, 3.01980000E+00, 3.10900000E+00, 3.69580000E+00, 3.56980000E+00, 3.46320000E+00, 3.39850000E+00, 3.34880000E+00, 3.30760000E+00, 4.04380000E+00, 3.76750000E+00, 3.98860000E+00, 3.82890000E+00, 3.74040000E+00, 3.71140000E+00, 3.68140000E+00, 3.56590000E+00}, \ - {2.44920000E+00, 2.25270000E+00, 3.19330000E+00, 3.02140000E+00, 2.95310000E+00, 2.91030000E+00, 2.70630000E+00, 2.56970000E+00, 2.47700000E+00, 2.40910000E+00, 3.24850000E+00, 3.20000000E+00, 3.28260000E+00, 3.33250000E+00, 3.12450000E+00, 2.98790000E+00, 2.88480000E+00, 2.80400000E+00, 3.37600000E+00, 3.47290000E+00, 3.43780000E+00, 3.38600000E+00, 3.34010000E+00, 3.33080000E+00, 3.24280000E+00, 3.18930000E+00, 3.15370000E+00, 3.12650000E+00, 3.10580000E+00, 3.08430000E+00, 3.25410000E+00, 3.36430000E+00, 3.19700000E+00, 3.09140000E+00, 3.01080000E+00, 2.94570000E+00, 3.44750000E+00, 3.57890000E+00, 3.57830000E+00, 3.53010000E+00, 3.52620000E+00, 3.46790000E+00, 3.29400000E+00, 3.24350000E+00, 3.21150000E+00, 3.18750000E+00, 3.16920000E+00, 3.17370000E+00, 3.36170000E+00, 3.50360000E+00, 3.54330000E+00, 3.26330000E+00, 3.18880000E+00, 3.12840000E+00, 3.53840000E+00, 3.74260000E+00, 3.73810000E+00, 3.65980000E+00, 3.64000000E+00, 3.62200000E+00, 3.60780000E+00, 3.59340000E+00, 3.58030000E+00, 3.49020000E+00, 3.39890000E+00, 3.42090000E+00, 3.51830000E+00, 3.50500000E+00, 3.49510000E+00, 3.48920000E+00, 3.51450000E+00, 3.53390000E+00, 3.49050000E+00, 3.34610000E+00, 3.24110000E+00, 3.17100000E+00, 3.21250000E+00, 3.01580000E+00, 3.14570000E+00, 2.99420000E+00, 3.36420000E+00, 3.53660000E+00, 3.59230000E+00, 3.31640000E+00, 3.24860000E+00, 3.19100000E+00, 3.58750000E+00, 3.73510000E+00, 3.90400000E+00, 3.74590000E+00, 3.69430000E+00, 3.66920000E+00, 3.64760000E+00, 3.58160000E+00}, \ - {2.36670000E+00, 2.13280000E+00, 2.87840000E+00, 2.76600000E+00, 2.77760000E+00, 2.70630000E+00, 2.62250000E+00, 2.48460000E+00, 2.38850000E+00, 2.31760000E+00, 2.93570000E+00, 2.95860000E+00, 3.09110000E+00, 3.09910000E+00, 3.04650000E+00, 2.90540000E+00, 2.79520000E+00, 2.70710000E+00, 3.07460000E+00, 3.24870000E+00, 3.20840000E+00, 3.15500000E+00, 3.10720000E+00, 3.05550000E+00, 3.02590000E+00, 2.96580000E+00, 2.92350000E+00, 2.89090000E+00, 2.86430000E+00, 2.84130000E+00, 3.05710000E+00, 3.12670000E+00, 3.12070000E+00, 3.01070000E+00, 2.92270000E+00, 2.84960000E+00, 3.15900000E+00, 3.35520000E+00, 3.34630000E+00, 3.29600000E+00, 3.25590000E+00, 3.19750000E+00, 3.09750000E+00, 3.03380000E+00, 2.98920000E+00, 2.95480000E+00, 2.92730000E+00, 2.93970000E+00, 3.16080000E+00, 3.25890000E+00, 3.27730000E+00, 3.18100000E+00, 3.09900000E+00, 3.03010000E+00, 3.26980000E+00, 3.51300000E+00, 3.50930000E+00, 3.44110000E+00, 3.42040000E+00, 3.40190000E+00, 3.38710000E+00, 3.37240000E+00, 3.36010000E+00, 3.28870000E+00, 3.21070000E+00, 3.16060000E+00, 3.29370000E+00, 3.27990000E+00, 3.26940000E+00, 3.26260000E+00, 3.28090000E+00, 3.28320000E+00, 3.23960000E+00, 3.19710000E+00, 3.15810000E+00, 3.08620000E+00, 3.00430000E+00, 2.96440000E+00, 2.92760000E+00, 2.91590000E+00, 3.15680000E+00, 3.28540000E+00, 3.32140000E+00, 3.23640000E+00, 3.16150000E+00, 3.09610000E+00, 3.32860000E+00, 3.51670000E+00, 3.67190000E+00, 3.51560000E+00, 3.47020000E+00, 3.44460000E+00, 3.42220000E+00, 3.35990000E+00}, \ - {2.17680000E+00, 2.06250000E+00, 2.63950000E+00, 2.66480000E+00, 2.64820000E+00, 2.56970000E+00, 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4.16310000E+00, 4.44270000E+00, 4.24630000E+00, 4.10540000E+00, 4.76930000E+00, 5.06490000E+00, 4.73650000E+00, 4.77610000E+00, 4.74980000E+00, 4.72720000E+00, 4.70760000E+00, 4.68770000E+00, 4.67300000E+00, 4.42740000E+00, 4.54730000E+00, 4.51690000E+00, 4.59750000E+00, 4.57930000E+00, 4.56670000E+00, 4.55590000E+00, 4.38040000E+00, 4.69200000E+00, 4.67310000E+00, 4.61420000E+00, 4.56000000E+00, 4.48010000E+00, 4.01490000E+00, 3.88560000E+00, 3.74070000E+00, 4.15450000E+00, 4.22530000E+00, 4.42290000E+00, 4.19230000E+00, 4.50220000E+00, 4.30590000E+00, 4.15910000E+00, 4.78830000E+00, 4.92940000E+00, 4.74470000E+00, 4.55380000E+00, 4.59270000E+00, 4.57870000E+00, 4.55770000E+00, 4.67690000E+00}, \ - {3.38500000E+00, 3.42080000E+00, 3.70040000E+00, 3.88000000E+00, 3.98860000E+00, 3.90400000E+00, 3.67190000E+00, 3.65470000E+00, 3.46250000E+00, 3.33700000E+00, 3.83940000E+00, 4.03350000E+00, 4.23730000E+00, 4.30230000E+00, 4.03060000E+00, 4.14080000E+00, 3.92970000E+00, 3.78570000E+00, 4.19070000E+00, 4.32300000E+00, 4.26640000E+00, 4.21730000E+00, 4.14820000E+00, 3.68230000E+00, 4.07110000E+00, 4.01800000E+00, 4.00170000E+00, 3.97470000E+00, 3.96340000E+00, 3.93830000E+00, 4.19930000E+00, 4.32050000E+00, 4.08210000E+00, 4.25470000E+00, 4.06590000E+00, 3.93590000E+00, 4.39520000E+00, 4.51760000E+00, 4.38880000E+00, 4.36070000E+00, 3.95830000E+00, 3.92800000E+00, 3.83900000E+00, 3.79710000E+00, 3.79550000E+00, 3.76740000E+00, 3.75210000E+00, 4.10620000E+00, 4.36330000E+00, 4.29910000E+00, 4.27670000E+00, 4.48570000E+00, 4.30390000E+00, 4.17620000E+00, 4.61970000E+00, 4.86540000E+00, 4.66330000E+00, 4.58780000E+00, 4.56400000E+00, 4.54220000E+00, 4.52310000E+00, 4.50420000E+00, 4.49010000E+00, 4.32820000E+00, 4.39780000E+00, 4.34830000E+00, 4.42020000E+00, 4.40390000E+00, 4.39260000E+00, 4.38070000E+00, 4.26490000E+00, 4.61350000E+00, 4.56050000E+00, 4.52320000E+00, 4.46760000E+00, 4.39480000E+00, 4.09890000E+00, 3.98640000E+00, 3.85960000E+00, 4.09420000E+00, 4.27200000E+00, 4.32700000E+00, 4.30220000E+00, 4.54100000E+00, 4.35760000E+00, 4.22350000E+00, 4.65450000E+00, 4.74470000E+00, 4.70430000E+00, 4.52400000E+00, 4.48650000E+00, 4.47310000E+00, 4.45160000E+00, 4.51580000E+00}, \ - {3.09420000E+00, 3.20750000E+00, 3.51520000E+00, 3.66590000E+00, 3.82890000E+00, 3.74590000E+00, 3.51560000E+00, 3.51970000E+00, 3.32900000E+00, 3.20690000E+00, 3.67020000E+00, 3.84480000E+00, 4.03400000E+00, 3.95090000E+00, 3.85850000E+00, 3.98940000E+00, 3.77870000E+00, 3.63650000E+00, 4.14250000E+00, 4.16180000E+00, 4.09400000E+00, 4.04660000E+00, 3.99410000E+00, 3.54260000E+00, 3.89520000E+00, 3.83270000E+00, 3.81260000E+00, 3.77960000E+00, 3.76350000E+00, 3.73560000E+00, 4.00470000E+00, 3.96550000E+00, 3.91160000E+00, 4.10100000E+00, 3.91020000E+00, 3.78000000E+00, 4.29640000E+00, 4.33300000E+00, 4.26220000E+00, 4.22540000E+00, 3.81950000E+00, 3.75600000E+00, 3.65130000E+00, 3.59410000E+00, 3.58100000E+00, 3.54200000E+00, 3.51780000E+00, 3.88610000E+00, 4.14590000E+00, 4.11470000E+00, 4.07720000E+00, 4.31200000E+00, 4.12070000E+00, 3.99000000E+00, 4.47330000E+00, 4.61570000E+00, 4.45800000E+00, 4.41940000E+00, 4.39540000E+00, 4.37390000E+00, 4.35310000E+00, 4.33430000E+00, 4.31960000E+00, 4.21400000E+00, 4.23390000E+00, 4.17380000E+00, 4.24580000E+00, 4.22780000E+00, 4.21580000E+00, 4.20390000E+00, 4.16580000E+00, 4.35950000E+00, 4.28570000E+00, 4.24440000E+00, 4.18550000E+00, 4.11220000E+00, 3.78390000E+00, 3.68790000E+00, 3.58160000E+00, 3.86330000E+00, 4.15850000E+00, 4.14020000E+00, 4.10360000E+00, 4.36940000E+00, 4.17350000E+00, 4.03680000E+00, 4.50950000E+00, 4.55380000E+00, 4.52400000E+00, 4.42520000E+00, 4.38130000E+00, 4.35880000E+00, 4.33650000E+00, 4.32910000E+00}, \ - {3.01870000E+00, 3.19180000E+00, 3.51270000E+00, 3.68750000E+00, 3.74040000E+00, 3.69430000E+00, 3.47020000E+00, 3.48880000E+00, 3.29140000E+00, 3.16430000E+00, 3.66690000E+00, 3.87240000E+00, 3.99400000E+00, 4.08160000E+00, 3.80540000E+00, 3.96610000E+00, 3.74920000E+00, 3.60240000E+00, 4.04280000E+00, 4.19510000E+00, 4.14660000E+00, 4.05150000E+00, 4.00750000E+00, 3.50200000E+00, 3.91580000E+00, 3.85460000E+00, 3.83420000E+00, 3.80080000E+00, 3.78450000E+00, 3.75490000E+00, 3.96020000E+00, 3.88720000E+00, 3.85640000E+00, 4.07930000E+00, 3.88350000E+00, 3.74950000E+00, 4.22130000E+00, 4.37040000E+00, 4.33000000E+00, 4.21210000E+00, 3.76430000E+00, 3.71300000E+00, 3.61440000E+00, 3.55990000E+00, 3.54740000E+00, 3.50930000E+00, 3.48530000E+00, 3.90750000E+00, 4.11150000E+00, 4.04730000E+00, 4.03180000E+00, 4.29990000E+00, 4.10500000E+00, 3.97100000E+00, 4.43200000E+00, 4.67060000E+00, 4.52730000E+00, 4.45810000E+00, 4.43320000E+00, 4.40640000E+00, 4.38730000E+00, 4.36840000E+00, 4.35370000E+00, 4.27280000E+00, 4.25490000E+00, 4.20320000E+00, 4.27940000E+00, 4.26130000E+00, 4.24910000E+00, 4.23750000E+00, 4.23220000E+00, 4.36650000E+00, 4.30610000E+00, 4.27140000E+00, 4.21550000E+00, 4.14160000E+00, 3.76600000E+00, 3.66280000E+00, 3.54760000E+00, 3.87900000E+00, 4.12330000E+00, 4.07380000E+00, 4.05750000E+00, 4.35750000E+00, 4.15860000E+00, 4.01830000E+00, 4.45930000E+00, 4.59270000E+00, 4.48650000E+00, 4.38130000E+00, 4.45940000E+00, 4.42700000E+00, 4.40580000E+00, 4.36090000E+00}, \ - {2.98750000E+00, 3.16740000E+00, 3.49710000E+00, 3.67150000E+00, 3.71140000E+00, 3.66920000E+00, 3.44460000E+00, 3.46760000E+00, 3.26850000E+00, 3.14050000E+00, 3.65460000E+00, 3.85790000E+00, 3.96370000E+00, 4.05810000E+00, 3.77960000E+00, 3.94630000E+00, 3.72750000E+00, 3.57920000E+00, 4.02950000E+00, 4.18240000E+00, 4.12470000E+00, 4.03570000E+00, 3.99260000E+00, 3.48270000E+00, 3.90070000E+00, 3.83920000E+00, 3.81910000E+00, 3.78510000E+00, 3.76870000E+00, 3.73870000E+00, 3.92900000E+00, 3.86060000E+00, 3.83060000E+00, 4.06010000E+00, 3.86250000E+00, 3.72690000E+00, 4.20620000E+00, 4.35660000E+00, 4.30220000E+00, 4.19290000E+00, 3.74010000E+00, 3.68880000E+00, 3.59000000E+00, 3.53500000E+00, 3.52260000E+00, 3.48380000E+00, 3.45940000E+00, 3.88880000E+00, 4.08130000E+00, 4.02090000E+00, 4.00590000E+00, 4.28100000E+00, 4.08430000E+00, 3.94860000E+00, 4.41620000E+00, 4.65420000E+00, 4.50050000E+00, 4.44440000E+00, 4.41960000E+00, 4.39330000E+00, 4.37410000E+00, 4.35520000E+00, 4.34060000E+00, 4.24840000E+00, 4.24130000E+00, 4.19070000E+00, 4.26560000E+00, 4.24740000E+00, 4.23520000E+00, 4.22360000E+00, 4.20680000E+00, 4.34100000E+00, 4.28170000E+00, 4.24790000E+00, 4.19210000E+00, 4.11820000E+00, 3.73460000E+00, 3.63140000E+00, 3.51680000E+00, 3.85820000E+00, 4.09270000E+00, 4.04690000E+00, 4.03130000E+00, 4.33910000E+00, 4.13810000E+00, 3.99620000E+00, 4.44290000E+00, 4.57870000E+00, 4.47310000E+00, 4.35880000E+00, 4.42700000E+00, 4.39570000E+00, 4.37450000E+00, 4.34620000E+00}, \ - {2.96590000E+00, 3.14420000E+00, 3.47950000E+00, 3.65030000E+00, 3.68140000E+00, 3.64760000E+00, 3.42220000E+00, 3.44910000E+00, 3.24940000E+00, 3.12090000E+00, 3.63240000E+00, 3.83750000E+00, 3.93970000E+00, 3.83110000E+00, 3.75810000E+00, 3.92740000E+00, 3.70850000E+00, 3.55980000E+00, 4.00800000E+00, 4.16410000E+00, 4.10570000E+00, 4.01580000E+00, 3.97260000E+00, 3.46670000E+00, 3.88020000E+00, 3.81880000E+00, 3.79890000E+00, 3.76440000E+00, 3.74740000E+00, 3.71730000E+00, 3.90490000E+00, 3.84240000E+00, 3.80950000E+00, 4.04120000E+00, 3.84360000E+00, 3.70770000E+00, 4.18370000E+00, 4.33660000E+00, 4.28160000E+00, 4.16860000E+00, 3.72930000E+00, 3.67090000E+00, 3.57000000E+00, 3.51530000E+00, 3.50390000E+00, 3.46840000E+00, 3.44370000E+00, 3.86630000E+00, 4.05750000E+00, 4.00200000E+00, 3.98420000E+00, 4.26120000E+00, 4.06430000E+00, 3.92850000E+00, 4.39280000E+00, 4.63080000E+00, 4.47990000E+00, 4.42440000E+00, 4.39960000E+00, 4.37370000E+00, 4.35470000E+00, 4.33580000E+00, 4.32120000E+00, 4.22750000E+00, 4.22160000E+00, 4.16760000E+00, 4.24650000E+00, 4.22830000E+00, 4.21610000E+00, 4.20450000E+00, 4.18410000E+00, 4.31350000E+00, 4.25620000E+00, 4.22260000E+00, 4.16670000E+00, 4.09320000E+00, 3.71340000E+00, 3.61090000E+00, 3.49620000E+00, 3.83520000E+00, 4.06880000E+00, 4.02810000E+00, 4.00990000E+00, 4.31990000E+00, 4.11880000E+00, 3.97680000E+00, 4.41920000E+00, 4.55770000E+00, 4.45160000E+00, 4.33650000E+00, 4.40580000E+00, 4.37450000E+00, 4.35390000E+00, 4.32650000E+00}, \ - {2.87630000E+00, 3.12940000E+00, 3.55980000E+00, 3.74650000E+00, 3.56590000E+00, 3.58160000E+00, 3.35990000E+00, 3.40240000E+00, 3.18770000E+00, 3.04840000E+00, 3.70090000E+00, 3.94510000E+00, 3.84650000E+00, 3.98730000E+00, 3.70790000E+00, 3.90830000E+00, 3.67560000E+00, 3.51500000E+00, 4.08290000E+00, 4.27800000E+00, 4.15110000E+00, 4.12600000E+00, 4.05710000E+00, 3.48650000E+00, 3.97440000E+00, 3.91500000E+00, 3.89300000E+00, 3.85780000E+00, 3.84020000E+00, 3.80730000E+00, 3.79770000E+00, 4.00360000E+00, 3.76040000E+00, 4.02880000E+00, 3.82100000E+00, 3.67570000E+00, 4.26460000E+00, 4.45580000E+00, 4.28620000E+00, 4.21220000E+00, 3.70880000E+00, 3.67290000E+00, 3.58000000E+00, 3.52760000E+00, 3.51650000E+00, 3.47830000E+00, 3.45390000E+00, 3.95530000E+00, 3.98180000E+00, 4.20400000E+00, 3.96040000E+00, 4.27180000E+00, 4.06890000E+00, 3.92530000E+00, 4.48690000E+00, 4.77920000E+00, 4.49180000E+00, 4.53420000E+00, 4.50900000E+00, 4.48680000E+00, 4.46800000E+00, 4.44860000E+00, 4.43410000E+00, 4.20230000E+00, 4.31220000E+00, 4.27100000E+00, 4.35870000E+00, 4.34070000E+00, 4.32810000E+00, 4.31740000E+00, 4.14990000E+00, 4.39400000E+00, 4.38950000E+00, 4.32600000E+00, 4.27250000E+00, 4.19610000E+00, 3.73610000E+00, 3.61930000E+00, 3.49160000E+00, 3.91150000E+00, 3.99140000E+00, 3.98090000E+00, 3.98660000E+00, 4.33290000E+00, 4.12760000E+00, 3.97820000E+00, 4.50970000E+00, 4.67690000E+00, 4.51580000E+00, 4.32910000E+00, 4.36090000E+00, 4.34620000E+00, 4.32650000E+00, 4.43410000E+00} \ -} -#define C6AB_TABLE { \ - {3.02670000E+00, 1.00000000E+00, 1.00000000E+00, 9.11800000E-01, 9.11800000E-01}, \ - {2.08350000E+00, 2.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ - {1.55830000E+00, 2.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {3.89448000E+01, 3.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ - {2.21508000E+01, 3.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {1.16344540E+03, 3.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {2.44415000E+01, 4.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ - {1.48246000E+01, 4.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {4.94619000E+02, 4.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {2.57486300E+02, 4.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {1.73143000E+01, 5.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, \ - {1.10975000E+01, 5.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {2.83730800E+02, 5.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, \ - {1.61597100E+02, 5.00000000E+00, 4.00000000E+00, 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3.90980000E+00, 1.94350000E+00}, \ - {2.81991500E+02, 4.82000000E+02, 2.15000000E+02, 3.90980000E+00, 2.01020000E+00}, \ - {2.38622300E+02, 4.82000000E+02, 2.16000000E+02, 3.90980000E+00, 1.99030000E+00}, \ - {3.88208500E+02, 4.82000000E+02, 2.20000000E+02, 3.90980000E+00, 1.93490000E+00}, \ - {3.74874400E+02, 4.82000000E+02, 2.21000000E+02, 3.90980000E+00, 2.89990000E+00}, \ - {3.79650700E+02, 4.82000000E+02, 2.22000000E+02, 3.90980000E+00, 3.86750000E+00}, \ - {3.47497400E+02, 4.82000000E+02, 2.23000000E+02, 3.90980000E+00, 2.91100000E+00}, \ - {2.64053200E+02, 4.82000000E+02, 2.24000000E+02, 3.90980000E+00, 1.06191000E+01}, \ - {2.27116900E+02, 4.82000000E+02, 2.25000000E+02, 3.90980000E+00, 9.88490000E+00}, \ - {2.22825500E+02, 4.82000000E+02, 2.26000000E+02, 3.90980000E+00, 9.13760000E+00}, \ - {2.59082000E+02, 4.82000000E+02, 2.27000000E+02, 3.90980000E+00, 2.92630000E+00}, \ - {2.41947300E+02, 4.82000000E+02, 2.28000000E+02, 3.90980000E+00, 6.54580000E+00}, \ - {3.38916500E+02, 4.82000000E+02, 2.31000000E+02, 3.90980000E+00, 1.93150000E+00}, \ - {3.58574700E+02, 4.82000000E+02, 2.32000000E+02, 3.90980000E+00, 1.94470000E+00}, \ - {3.30820300E+02, 4.82000000E+02, 2.33000000E+02, 3.90980000E+00, 1.97930000E+00}, \ - {3.09113400E+02, 4.82000000E+02, 2.34000000E+02, 3.90980000E+00, 1.98120000E+00}, \ - {4.65501300E+02, 4.82000000E+02, 2.38000000E+02, 3.90980000E+00, 1.91430000E+00}, \ - {4.50811600E+02, 4.82000000E+02, 2.39000000E+02, 3.90980000E+00, 2.89030000E+00}, \ - {4.55513200E+02, 4.82000000E+02, 2.40000000E+02, 3.90980000E+00, 3.91060000E+00}, \ - {4.40424400E+02, 4.82000000E+02, 2.41000000E+02, 3.90980000E+00, 2.92250000E+00}, \ - {3.91583400E+02, 4.82000000E+02, 2.42000000E+02, 3.90980000E+00, 1.10556000E+01}, \ - {3.47193400E+02, 4.82000000E+02, 2.43000000E+02, 3.90980000E+00, 9.54020000E+00}, \ - {3.28673100E+02, 4.82000000E+02, 2.44000000E+02, 3.90980000E+00, 8.88950000E+00}, \ - {3.33315500E+02, 4.82000000E+02, 2.45000000E+02, 3.90980000E+00, 2.96960000E+00}, \ - {3.47658900E+02, 4.82000000E+02, 2.46000000E+02, 3.90980000E+00, 5.70950000E+00}, \ - {4.38172000E+02, 4.82000000E+02, 2.49000000E+02, 3.90980000E+00, 1.93780000E+00}, \ - {4.76084500E+02, 4.82000000E+02, 2.50000000E+02, 3.90980000E+00, 1.95050000E+00}, \ - {4.50917100E+02, 4.82000000E+02, 2.51000000E+02, 3.90980000E+00, 1.95230000E+00}, \ - {4.36383800E+02, 4.82000000E+02, 2.52000000E+02, 3.90980000E+00, 1.96390000E+00}, \ - {5.64014800E+02, 4.82000000E+02, 2.56000000E+02, 3.90980000E+00, 1.84670000E+00}, \ - {5.86331100E+02, 4.82000000E+02, 2.57000000E+02, 3.90980000E+00, 2.91750000E+00}, \ - {4.37253300E+02, 4.82000000E+02, 2.72000000E+02, 3.90980000E+00, 3.88400000E+00}, \ - {4.55783800E+02, 4.82000000E+02, 2.73000000E+02, 3.90980000E+00, 2.89880000E+00}, \ - {4.25552500E+02, 4.82000000E+02, 2.74000000E+02, 3.90980000E+00, 1.09153000E+01}, \ - {3.88096800E+02, 4.82000000E+02, 2.75000000E+02, 3.90980000E+00, 9.80540000E+00}, \ - {3.66291400E+02, 4.82000000E+02, 2.76000000E+02, 3.90980000E+00, 9.15270000E+00}, \ - {3.72066600E+02, 4.82000000E+02, 2.77000000E+02, 3.90980000E+00, 2.94240000E+00}, \ - {3.91088700E+02, 4.82000000E+02, 2.78000000E+02, 3.90980000E+00, 6.66690000E+00}, \ - {4.69922500E+02, 4.82000000E+02, 2.81000000E+02, 3.90980000E+00, 1.93020000E+00}, \ - {4.96662000E+02, 4.82000000E+02, 2.82000000E+02, 3.90980000E+00, 1.93560000E+00}, \ - {5.07151300E+02, 4.82000000E+02, 2.83000000E+02, 3.90980000E+00, 1.96550000E+00}, \ - {5.04368400E+02, 4.82000000E+02, 2.84000000E+02, 3.90980000E+00, 1.96390000E+00}, \ - {6.21204100E+02, 4.82000000E+02, 2.88000000E+02, 3.90980000E+00, 1.80750000E+00}, \ - {1.19073800E+02, 4.82000000E+02, 3.05000000E+02, 3.90980000E+00, 2.91280000E+00}, \ - {1.07551200E+02, 4.82000000E+02, 3.06000000E+02, 3.90980000E+00, 2.99870000E+00}, \ - {8.17810000E+01, 4.82000000E+02, 3.07000000E+02, 3.90980000E+00, 2.99030000E+00}, \ - {2.62738300E+02, 4.82000000E+02, 3.13000000E+02, 3.90980000E+00, 2.91460000E+00}, \ - {3.13868400E+02, 4.82000000E+02, 3.14000000E+02, 3.90980000E+00, 2.94070000E+00}, \ - {2.62304800E+02, 4.82000000E+02, 3.15000000E+02, 3.90980000E+00, 2.98590000E+00}, \ - {2.31913000E+02, 4.82000000E+02, 3.27000000E+02, 3.90980000E+00, 7.77850000E+00}, \ - {2.52856900E+02, 4.82000000E+02, 3.28000000E+02, 3.90980000E+00, 6.29180000E+00}, \ - {2.79613600E+02, 4.82000000E+02, 3.31000000E+02, 3.90980000E+00, 2.92330000E+00}, \ - {3.22563000E+02, 4.82000000E+02, 3.32000000E+02, 3.90980000E+00, 2.91860000E+00}, \ - {3.19093000E+02, 4.82000000E+02, 3.33000000E+02, 3.90980000E+00, 2.97090000E+00}, \ - {3.76123400E+02, 4.82000000E+02, 3.49000000E+02, 3.90980000E+00, 2.93530000E+00}, \ - {4.30710800E+02, 4.82000000E+02, 3.50000000E+02, 3.90980000E+00, 2.92590000E+00}, \ - {4.35599500E+02, 4.82000000E+02, 3.51000000E+02, 3.90980000E+00, 2.93150000E+00}, \ - {4.21089400E+02, 4.82000000E+02, 3.81000000E+02, 3.90980000E+00, 2.94200000E+00}, \ - {4.87974000E+02, 4.82000000E+02, 3.82000000E+02, 3.90980000E+00, 2.90810000E+00}, \ - {4.92913800E+02, 4.82000000E+02, 3.83000000E+02, 3.90980000E+00, 2.95000000E+00}, \ - {1.12225400E+02, 4.82000000E+02, 4.05000000E+02, 3.90980000E+00, 4.58560000E+00}, \ - {8.87030000E+01, 4.82000000E+02, 4.06000000E+02, 3.90980000E+00, 3.98440000E+00}, \ - {2.60346800E+02, 4.82000000E+02, 4.14000000E+02, 3.90980000E+00, 3.86770000E+00}, \ - {2.86117900E+02, 4.82000000E+02, 4.32000000E+02, 3.90980000E+00, 3.89720000E+00}, \ - {3.91125000E+02, 4.82000000E+02, 4.50000000E+02, 3.90980000E+00, 3.91230000E+00}, \ - {4.55285400E+02, 4.82000000E+02, 4.82000000E+02, 3.90980000E+00, 3.90980000E+00} \ -} +static constexpr double r0ab_table[NUM_ELEMENTS][NUM_ELEMENTS] = { + {2.18230000E+00, 1.85470000E+00, 2.90860000E+00, 2.35500000E+00, 2.51410000E+00, 2.44920000E+00, + 2.36670000E+00, 2.17680000E+00, 2.06460000E+00, 1.98920000E+00, 2.98980000E+00, 2.51290000E+00, + 2.87660000E+00, 2.88840000E+00, 2.83040000E+00, 2.61900000E+00, 2.47570000E+00, 2.37250000E+00, + 3.21470000E+00, 2.75970000E+00, 2.73610000E+00, 2.68320000E+00, 2.63790000E+00, 2.92300000E+00, + 2.54900000E+00, 2.49260000E+00, 2.46670000E+00, 2.45150000E+00, 2.44130000E+00, 2.43180000E+00, + 2.85020000E+00, 2.92260000E+00, 2.91400000E+00, 2.73000000E+00, 2.60260000E+00, 2.50870000E+00, + 3.28930000E+00, 2.87860000E+00, 2.89970000E+00, 2.85350000E+00, 3.09050000E+00, 3.03010000E+00, + 2.91890000E+00, 2.85780000E+00, 2.82400000E+00, 2.80040000E+00, 2.78460000E+00, 2.54240000E+00, + 2.97430000E+00, 3.07750000E+00, 3.08930000E+00, 2.90910000E+00, 2.78060000E+00, 2.68480000E+00, + 3.39680000E+00, 3.06300000E+00, 3.06320000E+00, 2.94550000E+00, 2.92440000E+00, 2.90460000E+00, + 2.88780000E+00, 2.87090000E+00, 2.85680000E+00, 2.67980000E+00, 2.51890000E+00, 3.04810000E+00, + 2.81360000E+00, 2.80320000E+00, 2.79670000E+00, 2.78970000E+00, 2.83950000E+00, 2.90070000E+00, + 2.85590000E+00, 2.81100000E+00, 2.76760000E+00, 2.69120000E+00, 2.78950000E+00, 2.75220000E+00, + 2.72020000E+00, 2.53150000E+00, 2.98520000E+00, 3.11600000E+00, 3.14160000E+00, 2.96640000E+00, + 2.83880000E+00, 2.74120000E+00, 3.41550000E+00, 3.05480000E+00, 3.38500000E+00, 3.09420000E+00, + 3.01870000E+00, 2.98750000E+00, 2.96590000E+00, 2.87630000E+00}, + {1.85470000E+00, 1.73470000E+00, 2.57320000E+00, 2.50950000E+00, 2.39170000E+00, 2.25270000E+00, + 2.13280000E+00, 2.06250000E+00, 1.98910000E+00, 1.92510000E+00, 2.63970000E+00, 2.73210000E+00, + 2.74270000E+00, 2.66050000E+00, 2.55380000E+00, 2.47970000E+00, 2.40190000E+00, 2.32890000E+00, + 2.83150000E+00, 3.05880000E+00, 2.97650000E+00, 2.90600000E+00, 2.84940000E+00, 2.62230000E+00, + 2.76230000E+00, 2.71360000E+00, 2.67090000E+00, 2.63380000E+00, 2.60060000E+00, 2.57290000E+00, + 2.69340000E+00, 2.68380000E+00, 2.62710000E+00, 2.58700000E+00, 2.53550000E+00, 2.48140000E+00, + 2.89910000E+00, 3.16580000E+00, 3.09530000E+00, 3.01670000E+00, 2.79980000E+00, 2.73120000E+00, + 2.67770000E+00, 2.63340000E+00, 2.59600000E+00, 2.56210000E+00, 2.53240000E+00, 2.66010000E+00, + 2.80580000E+00, 2.82750000E+00, 2.79170000E+00, 2.76380000E+00, 2.72090000E+00, 2.67400000E+00, + 3.01220000E+00, 3.32710000E+00, 3.26620000E+00, 3.24700000E+00, 3.22410000E+00, 3.20440000E+00, + 3.18900000E+00, 3.17370000E+00, 3.16080000E+00, 3.01510000E+00, 2.97030000E+00, 2.95840000E+00, + 3.09510000E+00, 3.08050000E+00, 3.06890000E+00, 3.06360000E+00, 3.00810000E+00, 2.96740000E+00, + 2.90500000E+00, 2.85200000E+00, 2.80780000E+00, 2.76040000E+00, 2.58490000E+00, 2.55240000E+00, + 2.51830000E+00, 2.61040000E+00, 2.78810000E+00, 2.84820000E+00, 2.83250000E+00, 2.82090000E+00, + 2.78900000E+00, 2.74890000E+00, 3.05220000E+00, 3.32060000E+00, 3.42080000E+00, 3.20750000E+00, + 3.19180000E+00, 3.16740000E+00, 3.14420000E+00, 3.12940000E+00}, + {2.90860000E+00, 2.57320000E+00, 3.49560000E+00, 2.98020000E+00, 2.99770000E+00, 3.19330000E+00, + 2.87840000E+00, 2.63950000E+00, 2.50860000E+00, 2.41900000E+00, 3.60310000E+00, 3.10520000E+00, + 3.27760000E+00, 3.75130000E+00, 3.39320000E+00, 3.13310000E+00, 2.97890000E+00, 2.87600000E+00, + 3.87240000E+00, 3.34740000E+00, 3.24750000E+00, 3.26130000E+00, 3.18400000E+00, 3.41610000E+00, + 3.09910000E+00, 3.06930000E+00, 3.05750000E+00, 3.05110000E+00, 3.05400000E+00, 3.04160000E+00, + 3.24670000E+00, 3.78670000E+00, 3.47710000E+00, 3.24710000E+00, 3.11290000E+00, 3.02390000E+00, + 4.03880000E+00, 3.58230000E+00, 3.45240000E+00, 3.39780000E+00, 3.64480000E+00, 3.58210000E+00, + 3.49250000E+00, 3.46730000E+00, 3.46350000E+00, 3.46170000E+00, 3.46520000E+00, 3.25550000E+00, + 3.48300000E+00, 4.01810000E+00, 3.72620000E+00, 3.50660000E+00, 3.38120000E+00, 3.29250000E+00, + 4.22410000E+00, 4.04320000E+00, 3.64320000E+00, 3.61080000E+00, 3.58480000E+00, 3.56210000E+00, + 3.54120000E+00, 3.51990000E+00, 3.50500000E+00, 3.25860000E+00, 3.30630000E+00, 3.69190000E+00, + 3.46350000E+00, 3.45190000E+00, 3.44450000E+00, 3.43440000E+00, 3.31710000E+00, 3.81740000E+00, + 3.83250000E+00, 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4.20390000E+00, 4.16580000E+00, 4.35950000E+00, + 4.28570000E+00, 4.24440000E+00, 4.18550000E+00, 4.11220000E+00, 3.78390000E+00, 3.68790000E+00, + 3.58160000E+00, 3.86330000E+00, 4.15850000E+00, 4.14020000E+00, 4.10360000E+00, 4.36940000E+00, + 4.17350000E+00, 4.03680000E+00, 4.50950000E+00, 4.55380000E+00, 4.52400000E+00, 4.42520000E+00, + 4.38130000E+00, 4.35880000E+00, 4.33650000E+00, 4.32910000E+00}, + {3.01870000E+00, 3.19180000E+00, 3.51270000E+00, 3.68750000E+00, 3.74040000E+00, 3.69430000E+00, + 3.47020000E+00, 3.48880000E+00, 3.29140000E+00, 3.16430000E+00, 3.66690000E+00, 3.87240000E+00, + 3.99400000E+00, 4.08160000E+00, 3.80540000E+00, 3.96610000E+00, 3.74920000E+00, 3.60240000E+00, + 4.04280000E+00, 4.19510000E+00, 4.14660000E+00, 4.05150000E+00, 4.00750000E+00, 3.50200000E+00, + 3.91580000E+00, 3.85460000E+00, 3.83420000E+00, 3.80080000E+00, 3.78450000E+00, 3.75490000E+00, + 3.96020000E+00, 3.88720000E+00, 3.85640000E+00, 4.07930000E+00, 3.88350000E+00, 3.74950000E+00, + 4.22130000E+00, 4.37040000E+00, 4.33000000E+00, 4.21210000E+00, 3.76430000E+00, 3.71300000E+00, + 3.61440000E+00, 3.55990000E+00, 3.54740000E+00, 3.50930000E+00, 3.48530000E+00, 3.90750000E+00, + 4.11150000E+00, 4.04730000E+00, 4.03180000E+00, 4.29990000E+00, 4.10500000E+00, 3.97100000E+00, + 4.43200000E+00, 4.67060000E+00, 4.52730000E+00, 4.45810000E+00, 4.43320000E+00, 4.40640000E+00, + 4.38730000E+00, 4.36840000E+00, 4.35370000E+00, 4.27280000E+00, 4.25490000E+00, 4.20320000E+00, + 4.27940000E+00, 4.26130000E+00, 4.24910000E+00, 4.23750000E+00, 4.23220000E+00, 4.36650000E+00, + 4.30610000E+00, 4.27140000E+00, 4.21550000E+00, 4.14160000E+00, 3.76600000E+00, 3.66280000E+00, + 3.54760000E+00, 3.87900000E+00, 4.12330000E+00, 4.07380000E+00, 4.05750000E+00, 4.35750000E+00, + 4.15860000E+00, 4.01830000E+00, 4.45930000E+00, 4.59270000E+00, 4.48650000E+00, 4.38130000E+00, + 4.45940000E+00, 4.42700000E+00, 4.40580000E+00, 4.36090000E+00}, + {2.98750000E+00, 3.16740000E+00, 3.49710000E+00, 3.67150000E+00, 3.71140000E+00, 3.66920000E+00, + 3.44460000E+00, 3.46760000E+00, 3.26850000E+00, 3.14050000E+00, 3.65460000E+00, 3.85790000E+00, + 3.96370000E+00, 4.05810000E+00, 3.77960000E+00, 3.94630000E+00, 3.72750000E+00, 3.57920000E+00, + 4.02950000E+00, 4.18240000E+00, 4.12470000E+00, 4.03570000E+00, 3.99260000E+00, 3.48270000E+00, + 3.90070000E+00, 3.83920000E+00, 3.81910000E+00, 3.78510000E+00, 3.76870000E+00, 3.73870000E+00, + 3.92900000E+00, 3.86060000E+00, 3.83060000E+00, 4.06010000E+00, 3.86250000E+00, 3.72690000E+00, + 4.20620000E+00, 4.35660000E+00, 4.30220000E+00, 4.19290000E+00, 3.74010000E+00, 3.68880000E+00, + 3.59000000E+00, 3.53500000E+00, 3.52260000E+00, 3.48380000E+00, 3.45940000E+00, 3.88880000E+00, + 4.08130000E+00, 4.02090000E+00, 4.00590000E+00, 4.28100000E+00, 4.08430000E+00, 3.94860000E+00, + 4.41620000E+00, 4.65420000E+00, 4.50050000E+00, 4.44440000E+00, 4.41960000E+00, 4.39330000E+00, + 4.37410000E+00, 4.35520000E+00, 4.34060000E+00, 4.24840000E+00, 4.24130000E+00, 4.19070000E+00, + 4.26560000E+00, 4.24740000E+00, 4.23520000E+00, 4.22360000E+00, 4.20680000E+00, 4.34100000E+00, + 4.28170000E+00, 4.24790000E+00, 4.19210000E+00, 4.11820000E+00, 3.73460000E+00, 3.63140000E+00, + 3.51680000E+00, 3.85820000E+00, 4.09270000E+00, 4.04690000E+00, 4.03130000E+00, 4.33910000E+00, + 4.13810000E+00, 3.99620000E+00, 4.44290000E+00, 4.57870000E+00, 4.47310000E+00, 4.35880000E+00, + 4.42700000E+00, 4.39570000E+00, 4.37450000E+00, 4.34620000E+00}, + {2.96590000E+00, 3.14420000E+00, 3.47950000E+00, 3.65030000E+00, 3.68140000E+00, 3.64760000E+00, + 3.42220000E+00, 3.44910000E+00, 3.24940000E+00, 3.12090000E+00, 3.63240000E+00, 3.83750000E+00, + 3.93970000E+00, 3.83110000E+00, 3.75810000E+00, 3.92740000E+00, 3.70850000E+00, 3.55980000E+00, + 4.00800000E+00, 4.16410000E+00, 4.10570000E+00, 4.01580000E+00, 3.97260000E+00, 3.46670000E+00, + 3.88020000E+00, 3.81880000E+00, 3.79890000E+00, 3.76440000E+00, 3.74740000E+00, 3.71730000E+00, + 3.90490000E+00, 3.84240000E+00, 3.80950000E+00, 4.04120000E+00, 3.84360000E+00, 3.70770000E+00, + 4.18370000E+00, 4.33660000E+00, 4.28160000E+00, 4.16860000E+00, 3.72930000E+00, 3.67090000E+00, + 3.57000000E+00, 3.51530000E+00, 3.50390000E+00, 3.46840000E+00, 3.44370000E+00, 3.86630000E+00, + 4.05750000E+00, 4.00200000E+00, 3.98420000E+00, 4.26120000E+00, 4.06430000E+00, 3.92850000E+00, + 4.39280000E+00, 4.63080000E+00, 4.47990000E+00, 4.42440000E+00, 4.39960000E+00, 4.37370000E+00, + 4.35470000E+00, 4.33580000E+00, 4.32120000E+00, 4.22750000E+00, 4.22160000E+00, 4.16760000E+00, + 4.24650000E+00, 4.22830000E+00, 4.21610000E+00, 4.20450000E+00, 4.18410000E+00, 4.31350000E+00, + 4.25620000E+00, 4.22260000E+00, 4.16670000E+00, 4.09320000E+00, 3.71340000E+00, 3.61090000E+00, + 3.49620000E+00, 3.83520000E+00, 4.06880000E+00, 4.02810000E+00, 4.00990000E+00, 4.31990000E+00, + 4.11880000E+00, 3.97680000E+00, 4.41920000E+00, 4.55770000E+00, 4.45160000E+00, 4.33650000E+00, + 4.40580000E+00, 4.37450000E+00, 4.35390000E+00, 4.32650000E+00}, + {2.87630000E+00, 3.12940000E+00, 3.55980000E+00, 3.74650000E+00, 3.56590000E+00, 3.58160000E+00, + 3.35990000E+00, 3.40240000E+00, 3.18770000E+00, 3.04840000E+00, 3.70090000E+00, 3.94510000E+00, + 3.84650000E+00, 3.98730000E+00, 3.70790000E+00, 3.90830000E+00, 3.67560000E+00, 3.51500000E+00, + 4.08290000E+00, 4.27800000E+00, 4.15110000E+00, 4.12600000E+00, 4.05710000E+00, 3.48650000E+00, + 3.97440000E+00, 3.91500000E+00, 3.89300000E+00, 3.85780000E+00, 3.84020000E+00, 3.80730000E+00, + 3.79770000E+00, 4.00360000E+00, 3.76040000E+00, 4.02880000E+00, 3.82100000E+00, 3.67570000E+00, + 4.26460000E+00, 4.45580000E+00, 4.28620000E+00, 4.21220000E+00, 3.70880000E+00, 3.67290000E+00, + 3.58000000E+00, 3.52760000E+00, 3.51650000E+00, 3.47830000E+00, 3.45390000E+00, 3.95530000E+00, + 3.98180000E+00, 4.20400000E+00, 3.96040000E+00, 4.27180000E+00, 4.06890000E+00, 3.92530000E+00, + 4.48690000E+00, 4.77920000E+00, 4.49180000E+00, 4.53420000E+00, 4.50900000E+00, 4.48680000E+00, + 4.46800000E+00, 4.44860000E+00, 4.43410000E+00, 4.20230000E+00, 4.31220000E+00, 4.27100000E+00, + 4.35870000E+00, 4.34070000E+00, 4.32810000E+00, 4.31740000E+00, 4.14990000E+00, 4.39400000E+00, + 4.38950000E+00, 4.32600000E+00, 4.27250000E+00, 4.19610000E+00, 3.73610000E+00, 3.61930000E+00, + 3.49160000E+00, 3.91150000E+00, 3.99140000E+00, 3.98090000E+00, 3.98660000E+00, 4.33290000E+00, + 4.12760000E+00, 3.97820000E+00, 4.50970000E+00, 4.67690000E+00, 4.51580000E+00, 4.32910000E+00, + 4.36090000E+00, 4.34620000E+00, 4.32650000E+00, 4.43410000E+00}}; + +static constexpr double c6ab_table[N_PARS_ROWS][N_PARS_COLS] = { + {3.02670000E+00, 1.00000000E+00, 1.00000000E+00, 9.11800000E-01, 9.11800000E-01}, + {2.08350000E+00, 2.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {1.55830000E+00, 2.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {3.89448000E+01, 3.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {2.21508000E+01, 3.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.16344540E+03, 3.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.44415000E+01, 4.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {1.48246000E+01, 4.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {4.94619000E+02, 4.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.57486300E+02, 4.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.73143000E+01, 5.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {1.10975000E+01, 5.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.83730800E+02, 5.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.61597100E+02, 5.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.07177700E+02, 5.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.21402000E+01, 6.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {8.18410000E+00, 6.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.69903000E+02, 6.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.02956000E+02, 6.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {7.12794000E+01, 6.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {4.91130000E+01, 6.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {8.71710000E+00, 7.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {6.13800000E+00, 7.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.08485400E+02, 7.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {6.86458000E+01, 7.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {4.91132000E+01, 7.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {3.48146000E+01, 7.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.52685000E+01, 7.00000000E+00, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {6.71800000E+00, 8.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {4.89490000E+00, 8.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {7.69613000E+01, 8.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {5.01252000E+01, 8.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {3.67247000E+01, 8.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.65929000E+01, 8.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.96546000E+01, 8.00000000E+00, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.55059000E+01, 8.00000000E+00, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {5.16160000E+00, 9.00000000E+00, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {3.88250000E+00, 9.00000000E+00, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {5.50933000E+01, 9.00000000E+00, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {3.67453000E+01, 9.00000000E+00, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.74821000E+01, 9.00000000E+00, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.02827000E+01, 9.00000000E+00, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.52418000E+01, 9.00000000E+00, 7.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.21834000E+01, 9.00000000E+00, 8.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {9.69160000E+00, 9.00000000E+00, 9.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {4.01120000E+00, 1.00000000E+01, 1.00000000E+00, 0.00000000E+00, 9.11800000E-01}, + {3.10250000E+00, 1.00000000E+01, 2.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {4.04731000E+01, 1.00000000E+01, 3.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.74867000E+01, 1.00000000E+01, 4.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {2.09022000E+01, 1.00000000E+01, 5.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.56740000E+01, 1.00000000E+01, 6.00000000E+00, 0.00000000E+00, 0.00000000E+00}, + {1.19479000E+01, 1.00000000E+01, 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1.96550000E+00}, + {5.04368400E+02, 4.82000000E+02, 2.84000000E+02, 3.90980000E+00, 1.96390000E+00}, + {6.21204100E+02, 4.82000000E+02, 2.88000000E+02, 3.90980000E+00, 1.80750000E+00}, + {1.19073800E+02, 4.82000000E+02, 3.05000000E+02, 3.90980000E+00, 2.91280000E+00}, + {1.07551200E+02, 4.82000000E+02, 3.06000000E+02, 3.90980000E+00, 2.99870000E+00}, + {8.17810000E+01, 4.82000000E+02, 3.07000000E+02, 3.90980000E+00, 2.99030000E+00}, + {2.62738300E+02, 4.82000000E+02, 3.13000000E+02, 3.90980000E+00, 2.91460000E+00}, + {3.13868400E+02, 4.82000000E+02, 3.14000000E+02, 3.90980000E+00, 2.94070000E+00}, + {2.62304800E+02, 4.82000000E+02, 3.15000000E+02, 3.90980000E+00, 2.98590000E+00}, + {2.31913000E+02, 4.82000000E+02, 3.27000000E+02, 3.90980000E+00, 7.77850000E+00}, + {2.52856900E+02, 4.82000000E+02, 3.28000000E+02, 3.90980000E+00, 6.29180000E+00}, + {2.79613600E+02, 4.82000000E+02, 3.31000000E+02, 3.90980000E+00, 2.92330000E+00}, + {3.22563000E+02, 4.82000000E+02, 3.32000000E+02, 3.90980000E+00, 2.91860000E+00}, + {3.19093000E+02, 4.82000000E+02, 3.33000000E+02, 3.90980000E+00, 2.97090000E+00}, + {3.76123400E+02, 4.82000000E+02, 3.49000000E+02, 3.90980000E+00, 2.93530000E+00}, + {4.30710800E+02, 4.82000000E+02, 3.50000000E+02, 3.90980000E+00, 2.92590000E+00}, + {4.35599500E+02, 4.82000000E+02, 3.51000000E+02, 3.90980000E+00, 2.93150000E+00}, + {4.21089400E+02, 4.82000000E+02, 3.81000000E+02, 3.90980000E+00, 2.94200000E+00}, + {4.87974000E+02, 4.82000000E+02, 3.82000000E+02, 3.90980000E+00, 2.90810000E+00}, + {4.92913800E+02, 4.82000000E+02, 3.83000000E+02, 3.90980000E+00, 2.95000000E+00}, + {1.12225400E+02, 4.82000000E+02, 4.05000000E+02, 3.90980000E+00, 4.58560000E+00}, + {8.87030000E+01, 4.82000000E+02, 4.06000000E+02, 3.90980000E+00, 3.98440000E+00}, + {2.60346800E+02, 4.82000000E+02, 4.14000000E+02, 3.90980000E+00, 3.86770000E+00}, + {2.86117900E+02, 4.82000000E+02, 4.32000000E+02, 3.90980000E+00, 3.89720000E+00}, + {3.91125000E+02, 4.82000000E+02, 4.50000000E+02, 3.90980000E+00, 3.91230000E+00}, + {4.55285400E+02, 4.82000000E+02, 4.82000000E+02, 3.90980000E+00, 3.90980000E+00}}; #endif diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp index 9db3423f50..d37dd8523d 100644 --- a/src/EXTRA-PAIR/pair_dispersion_d3.cpp +++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp @@ -21,7 +21,6 @@ ------------------------------------------------------------------------- */ #include "pair_dispersion_d3.h" -#include "d3_parameters.h" #include "atom.h" #include "comm.h" @@ -57,6 +56,7 @@ static constexpr int N_PARS_ROWS = 32385; // number of rows in C6 table static constexpr double autoang = 0.52917725 ; // atomic units (Bohr) to Angstrom static constexpr double autoev = 27.21140795 ; // atomic units (Hartree) to eV +#include "d3_parameters.h" /* ---------------------------------------------------------------------- Constructor (Required) ------------------------------------------------------------------------- */ @@ -196,10 +196,8 @@ std::vector PairDispersionD3::is_int_in_array(int array[], int size, int va Read r0ab values from r0ab.csv (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -void PairDispersionD3::read_r0ab(int* atomic_numbers, int ntypes) { - - const double r0ab_table[NUM_ELEMENTS][NUM_ELEMENTS] = R0AB_TABLE; - +void PairDispersionD3::read_r0ab(int* atomic_numbers, int ntypes) +{ for (int i = 1; i <= ntypes; i++) { for (int j = 1; j <= ntypes; j++) { r0ab[i][j] = r0ab_table[atomic_numbers[i-1]-1][atomic_numbers[j-1]-1]; @@ -239,7 +237,6 @@ void PairDispersionD3::read_c6ab(int* atomic_numbers, int ntypes) { // fprintf(stderr, "> atomic numbers : %d, %d, %d", atomic_numbers[0], atomic_numbers[1], atomic_numbers[2]); - const double c6ab_table[N_PARS_ROWS][N_PARS_COLS] = C6AB_TABLE; for (int i = 0; i < N_PARS_ROWS; i++) { From cac3bdd175c747602c4489e49dab30ae6d736ee6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 Dec 2024 21:09:04 -0500 Subject: [PATCH 26/51] move two more parameter arrays to header and make them static constexpr --- src/EXTRA-PAIR/d3_parameters.h | 45 + src/EXTRA-PAIR/pair_dispersion_d3.cpp | 1393 ++++++++++++++++--------- 2 files changed, 958 insertions(+), 480 deletions(-) diff --git a/src/EXTRA-PAIR/d3_parameters.h b/src/EXTRA-PAIR/d3_parameters.h index bc783846a9..599e061d36 100644 --- a/src/EXTRA-PAIR/d3_parameters.h +++ b/src/EXTRA-PAIR/d3_parameters.h @@ -20,6 +20,51 @@ #ifndef LMP_D3_PARAMETERS_H #define LMP_D3_PARAMETERS_H +// clang-format off + +/* scale r4/r2 values of the atoms by sqrt(Z) + * sqrt is also globally close to optimum + * together with the factor 1/2 this yield reasonable + * c8 for he, ne and ar. for larger Z, C8 becomes too large + * which effectively mimics higher R^n terms neglected due + * to stability reasons. + * r2r4 =sqrt(0.5*r2r4(i)*ddouble(i)**0.5 ) with i=elementnumber + * the large number of digits is just to keep the results consistent + * with older versions. They should not imply any higher accuracy than + * the old values */ + +static constexpr double r2r4_ref[NUM_ELEMENTS + 1] = { + 0, 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, 3.10492822, + 2.71175247, 2.59361680, 2.38825250, 2.21522516, 6.58585536, 5.46295967, 5.65216669, + 4.88284902, 4.29727576, 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, + 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, 5.58415602, 5.41374528, + 5.28497229, 5.22592821, 5.09817141, 6.12149689, 5.54083734, 5.06696878, 4.87005108, + 4.59089647, 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, 6.58711862, + 6.19536215, 6.01517290, 5.81623410, 5.65710424, 5.52640661, 5.44263305, 5.58285373, + 7.02081898, 6.46815523, 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, + 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, 8.85984840, 8.81736827, + 8.79317710, 7.89969626, 8.80588454, 8.42439218, 8.54289262, 8.47583370, 8.45090888, + 8.47339339, 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, 6.68978720, + 6.05450052, 5.88752022, 5.70661499, 5.78450695, 7.79780729, 7.26443867, 6.78151984, + 6.67883169, 6.39024318, 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, + 8.77140725, 8.65402716, 8.53923501, 8.85024712}; // atomic / values + +static constexpr double rcov_ref[NUM_ELEMENTS + 1] = { + 0, 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, 1.88972601, + 1.78894056, 1.58736983, 1.61256616, 1.68815527, 3.52748848, 3.14954334, 2.84718717, + 2.62041997, 2.77159820, 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, + 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, 2.62041997, 2.51963467, + 2.49443835, 2.54483100, 2.74640188, 2.82199085, 2.74640188, 2.89757982, 2.77159820, + 2.87238349, 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, 3.32591790, + 3.12434702, 2.89757982, 2.84718717, 2.84718717, 2.72120556, 2.89757982, 3.09915070, + 3.22513231, 3.17473967, 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, + 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, 3.93062995, 3.90543362, + 3.80464833, 3.82984466, 3.80464833, 3.77945201, 3.75425569, 3.75425569, 3.72905937, + 3.85504098, 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, 2.92277614, + 2.79679452, 2.82199085, 2.84718717, 3.32591790, 3.27552496, 3.27552496, 3.42670319, + 3.30072128, 3.47709584, 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, + 3.82984466, 3.85504098, 3.88023730, 3.90543362}; // covalent radii + static constexpr double r0ab_table[NUM_ELEMENTS][NUM_ELEMENTS] = { {2.18230000E+00, 1.85470000E+00, 2.90860000E+00, 2.35500000E+00, 2.51410000E+00, 2.44920000E+00, 2.36670000E+00, 2.17680000E+00, 2.06460000E+00, 1.98920000E+00, 2.98980000E+00, 2.51290000E+00, diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp index d37dd8523d..34fed9e4ba 100644 --- a/src/EXTRA-PAIR/pair_dispersion_d3.cpp +++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp @@ -30,8 +30,8 @@ #include "neigh_list.h" #include "neighbor.h" -#include #include +#include #include using namespace LAMMPS_NS; @@ -49,12 +49,12 @@ static constexpr double K3 = -4.0; values >5 might lead to bumps in the potential. */ -static constexpr int NUM_ELEMENTS = 94; // maximum element number -static constexpr int N_PARS_COLS = 5; // number of columns in C6 table -static constexpr int N_PARS_ROWS = 32385; // number of rows in C6 table +static constexpr int NUM_ELEMENTS = 94; // maximum element number +static constexpr int N_PARS_COLS = 5; // number of columns in C6 table +static constexpr int N_PARS_ROWS = 32385; // number of rows in C6 table -static constexpr double autoang = 0.52917725 ; // atomic units (Bohr) to Angstrom -static constexpr double autoev = 27.21140795 ; // atomic units (Hartree) to eV +static constexpr double autoang = 0.52917725; // atomic units (Bohr) to Angstrom +static constexpr double autoev = 27.21140795; // atomic units (Hartree) to eV #include "d3_parameters.h" /* ---------------------------------------------------------------------- @@ -95,7 +95,6 @@ PairDispersionD3::~PairDispersionD3() } } - /* ---------------------------------------------------------------------- Allocate all arrays (Required) ------------------------------------------------------------------------- */ @@ -105,19 +104,18 @@ void PairDispersionD3::allocate() allocated = 1; int n = atom->ntypes; - memory->create(setflag,n+1,n+1,"pair:setflag"); + memory->create(setflag, n + 1, n + 1, "pair:setflag"); for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); - memory->create(mxci,n+1,"pair:mxci"); - memory->create(r2r4,n+1,"pair:r2r4"); - memory->create(rcov,n+1,"pair:rcov"); + memory->create(mxci, n + 1, "pair:mxci"); + memory->create(r2r4, n + 1, "pair:r2r4"); + memory->create(rcov, n + 1, "pair:rcov"); - memory->create(r0ab,n+1,n+1,"pair:r0ab"); - memory->create(c6ab,n+1,n+1,5,5,3,"pair:c6ab"); + memory->create(r0ab, n + 1, n + 1, "pair:r0ab"); + memory->create(c6ab, n + 1, n + 1, 5, 5, 3, "pair:c6ab"); } /* ---------------------------------------------------------------------- @@ -125,8 +123,8 @@ void PairDispersionD3::allocate() pair_style d3 rthr cn_thr damping_type ------------------------------------------------------------------------- */ -void PairDispersionD3::settings(int narg, char **arg) { - +void PairDispersionD3::settings(int narg, char **arg) +{ if (narg != 4) error->all(FLERR, "Pair_style dispersion/d3 needs 4 arguments"); damping_type = arg[0]; @@ -134,10 +132,11 @@ void PairDispersionD3::settings(int narg, char **arg) { std::transform(damping_type.begin(), damping_type.end(), damping_type.begin(), ::tolower); - rthr = utils::numeric(FLERR, arg[2], false, lmp); + rthr = utils::numeric(FLERR, arg[2], false, lmp); cn_thr = utils::numeric(FLERR, arg[3], false, lmp); - rthr = rthr*rthr; cn_thr = cn_thr*cn_thr; // squared cutoff + rthr = rthr * rthr; + cn_thr = cn_thr * cn_thr; // squared cutoff set_funcpar(functional_name); } @@ -146,62 +145,55 @@ void PairDispersionD3::settings(int narg, char **arg) { finds atomic number (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -int PairDispersionD3::find_atomic_number(std::string& key) { +int PairDispersionD3::find_atomic_number(std::string &key) +{ + std::transform(key.begin(), key.end(), key.begin(), ::tolower); + if (key.length() == 1) key += " "; + key.resize(2); - std::transform(key.begin(), key.end(), key.begin(), ::tolower); - if (key.length() == 1) { key += " "; } - key.resize(2); + std::vector element_table = { + "h ", "he", "li", "be", "b ", "c ", "n ", "o ", "f ", "ne", "na", "mg", "al", "si", + "p ", "s ", "cl", "ar", "k ", "ca", "sc", "ti", "v ", "cr", "mn", "fe", "co", "ni", + "cu", "zn", "ga", "ge", "as", "se", "br", "kr", "rb", "sr", "y ", "zr", "nb", "mo", + "tc", "ru", "rh", "pd", "ag", "cd", "in", "sn", "sb", "te", "i ", "xe", "cs", "ba", + "la", "ce", "pr", "nd", "pm", "sm", "eu", "gd", "tb", "dy", "ho", "er", "tm", "yb", + "lu", "hf", "ta", "w ", "re", "os", "ir", "pt", "au", "hg", "tl", "pb", "bi", "po", + "at", "rn", "fr", "ra", "ac", "th", "pa", "u ", "np", "pu"}; - std::vector element_table = { - "h ","he", - "li","be","b ","c ","n ","o ","f ","ne", - "na","mg","al","si","p ","s ","cl","ar", - "k ","ca","sc","ti","v ","cr","mn","fe","co","ni","cu", - "zn","ga","ge","as","se","br","kr", - "rb","sr","y ","zr","nb","mo","tc","ru","rh","pd","ag", - "cd","in","sn","sb","te","i ","xe", - "cs","ba","la","ce","pr","nd","pm","sm","eu","gd","tb","dy", - "ho","er","tm","yb","lu","hf","ta","w ","re","os","ir","pt", - "au","hg","tl","pb","bi","po","at","rn", - "fr","ra","ac","th","pa","u ","np","pu" - }; - - for (size_t i = 0; i < element_table.size(); ++i) { - if (element_table[i] == key) { - int atomic_number = i + 1; - return atomic_number; - } + for (size_t i = 0; i < element_table.size(); ++i) { + if (element_table[i] == key) { + int atomic_number = i + 1; + return atomic_number; } + } - // if not the case - return -1; + // if not the case + return -1; } /* ---------------------------------------------------------------------- Check whether an integer value in an integer array (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -std::vector PairDispersionD3::is_int_in_array(int array[], int size, int value) { - std::vector indices; - for (int i = 0; i < size; ++i) { - if (array[i] == value) { - indices.push_back(i+1); - } - } - return indices; +std::vector PairDispersionD3::is_int_in_array(int array[], int size, int value) +{ + std::vector indices; + for (int i = 0; i < size; ++i) { + if (array[i] == value) indices.push_back(i + 1); + } + return indices; } - /* ---------------------------------------------------------------------- Read r0ab values from r0ab.csv (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -void PairDispersionD3::read_r0ab(int* atomic_numbers, int ntypes) +void PairDispersionD3::read_r0ab(int *atomic_numbers, int ntypes) { for (int i = 1; i <= ntypes; i++) { - for (int j = 1; j <= ntypes; j++) { - r0ab[i][j] = r0ab_table[atomic_numbers[i-1]-1][atomic_numbers[j-1]-1]; - } + for (int j = 1; j <= ntypes; j++) { + r0ab[i][j] = r0ab_table[atomic_numbers[i - 1] - 1][atomic_numbers[j - 1] - 1]; + } } } @@ -209,20 +201,21 @@ void PairDispersionD3::read_r0ab(int* atomic_numbers, int ntypes) Get atom pair indices and grid indices (used in PairDispersionD3::read_c6ab) ------------------------------------------------------------------------- */ -void PairDispersionD3::set_limit_in_pars_array(int& idx_atom_1, int& idx_atom_2, int& idx_i, int& idx_j) { - +void PairDispersionD3::set_limit_in_pars_array(int &idx_atom_1, int &idx_atom_2, int &idx_i, + int &idx_j) +{ idx_i = 0; idx_j = 0; int shift = 100; while (idx_atom_1 > shift) { - idx_atom_1 -= shift; - idx_i++; + idx_atom_1 -= shift; + idx_i++; } while (idx_atom_2 > shift) { - idx_atom_2 -= shift; - idx_j++; + idx_atom_2 -= shift; + idx_j++; } } @@ -230,16 +223,12 @@ void PairDispersionD3::set_limit_in_pars_array(int& idx_atom_1, int& idx_atom_2, Read c6ab values from c6ab.csv (used in PairDispersionD3::coeff) ------------------------------------------------------------------------- */ -void PairDispersionD3::read_c6ab(int* atomic_numbers, int ntypes) { - - for (int i = 0; i <= ntypes; i++) { mxci[i] = 0; } +void PairDispersionD3::read_c6ab(int *atomic_numbers, int ntypes) +{ + for (int i = 0; i <= ntypes; i++) mxci[i] = 0; int grid_i = 0, grid_j = 0; - // fprintf(stderr, "> atomic numbers : %d, %d, %d", atomic_numbers[0], atomic_numbers[1], atomic_numbers[2]); - - for (int i = 0; i < N_PARS_ROWS; i++) { - const double ref_c6 = c6ab_table[i][0]; int atom_number_1 = std::round(c6ab_table[i][1]); @@ -247,12 +236,11 @@ void PairDispersionD3::read_c6ab(int* atomic_numbers, int ntypes) { set_limit_in_pars_array(atom_number_1, atom_number_2, grid_i, grid_j); - std::vector idx_atoms_1 = is_int_in_array(atomic_numbers, ntypes, atom_number_1); - if (idx_atoms_1.empty()) { continue; } + if (idx_atoms_1.empty()) continue; std::vector idx_atoms_2 = is_int_in_array(atomic_numbers, ntypes, atom_number_2); - if (idx_atoms_2.empty()) { continue; } + if (idx_atoms_2.empty()) continue; const double ref_cn1 = c6ab_table[i][3]; const double ref_cn2 = c6ab_table[i][4]; @@ -278,31 +266,32 @@ void PairDispersionD3::read_c6ab(int* atomic_numbers, int ntypes) { pair_coeff * * path_r0ab.csv path_c6ab.csv functional element1 element2 ... ------------------------------------------------------------------------- */ -void PairDispersionD3::coeff(int narg, char **arg) { +void PairDispersionD3::coeff(int narg, char **arg) +{ - int ntypes = atom->ntypes; - if (narg != ntypes + 2) { error->all(FLERR, "Pair_coeff * * needs: element1 element2 ..."); } + int ntypes = atom->ntypes; + if (narg != ntypes + 2) { error->all(FLERR, "Pair_coeff * * needs: element1 element2 ..."); } - if (!allocated) allocate(); + if (!allocated) allocate(); - std::string element; - int* atomic_numbers = (int*)malloc(sizeof(int)*ntypes); - for (int i = 0; i < ntypes; i++) { - element = arg[i+2]; - atomic_numbers[i] = find_atomic_number(element); + std::string element; + int *atomic_numbers = (int *) malloc(sizeof(int) * ntypes); + for (int i = 0; i < ntypes; i++) { + element = arg[i + 2]; + atomic_numbers[i] = find_atomic_number(element); + } + + int count = 0; + for (int i = 1; i <= ntypes; i++) { + for (int j = 1; j <= ntypes; j++) { + setflag[i][j] = 1; + count++; } + } - int count = 0; - for (int i = 1; i <= ntypes; i++) { - for (int j = 1; j <= ntypes; j++) { - setflag[i][j] = 1; - count++; - } - } + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); - - /* + /* scale r4/r2 values of the atoms by sqrt(Z) sqrt is also globally close to optimum together with the factor 1/2 this yield reasonable @@ -315,98 +304,87 @@ void PairDispersionD3::coeff(int narg, char **arg) { with older versions. They should not imply any higher accuracy than the old values */ - double r2r4_ref[NUM_ELEMENTS+1] = {0, - 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, - 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, - 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, - 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, - 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, - 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, - 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, - 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, - 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, - 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, - 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, - 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, - 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, - 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, - 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, - 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, - 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, - 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, - 8.77140725, 8.65402716, 8.53923501, 8.85024712 - }; // atomic / values + double r2r4_ref[NUM_ELEMENTS + 1] = { + 0, 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, 3.10492822, + 2.71175247, 2.59361680, 2.38825250, 2.21522516, 6.58585536, 5.46295967, 5.65216669, + 4.88284902, 4.29727576, 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, + 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, 5.58415602, 5.41374528, + 5.28497229, 5.22592821, 5.09817141, 6.12149689, 5.54083734, 5.06696878, 4.87005108, + 4.59089647, 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, 6.58711862, + 6.19536215, 6.01517290, 5.81623410, 5.65710424, 5.52640661, 5.44263305, 5.58285373, + 7.02081898, 6.46815523, 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, + 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, 8.85984840, 8.81736827, + 8.79317710, 7.89969626, 8.80588454, 8.42439218, 8.54289262, 8.47583370, 8.45090888, + 8.47339339, 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, 6.68978720, + 6.05450052, 5.88752022, 5.70661499, 5.78450695, 7.79780729, 7.26443867, 6.78151984, + 6.67883169, 6.39024318, 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, + 8.77140725, 8.65402716, 8.53923501, 8.85024712}; // atomic / values - double rcov_ref[NUM_ELEMENTS+1] = {0, - 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, - 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, - 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, - 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, - 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, - 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, - 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, - 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, - 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, - 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, - 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, - 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, - 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, - 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, - 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, - 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, - 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, - 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, - 3.82984466, 3.85504098, 3.88023730, 3.90543362 - }; // covalent radii + double rcov_ref[NUM_ELEMENTS + 1] = { + 0, 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, 1.88972601, + 1.78894056, 1.58736983, 1.61256616, 1.68815527, 3.52748848, 3.14954334, 2.84718717, + 2.62041997, 2.77159820, 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, + 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, 2.62041997, 2.51963467, + 2.49443835, 2.54483100, 2.74640188, 2.82199085, 2.74640188, 2.89757982, 2.77159820, + 2.87238349, 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, 3.32591790, + 3.12434702, 2.89757982, 2.84718717, 2.84718717, 2.72120556, 2.89757982, 3.09915070, + 3.22513231, 3.17473967, 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, + 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, 3.93062995, 3.90543362, + 3.80464833, 3.82984466, 3.80464833, 3.77945201, 3.75425569, 3.75425569, 3.72905937, + 3.85504098, 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, 2.92277614, + 2.79679452, 2.82199085, 2.84718717, 3.32591790, 3.27552496, 3.27552496, 3.42670319, + 3.30072128, 3.47709584, 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, + 3.82984466, 3.85504098, 3.88023730, 3.90543362}; // covalent radii - for (int i = 1; i <= ntypes; i++) { - r2r4[i] = r2r4_ref[atomic_numbers[i-1]]; - rcov[i] = rcov_ref[atomic_numbers[i-1]]; - } + for (int i = 1; i <= ntypes; i++) { + r2r4[i] = r2r4_ref[atomic_numbers[i - 1]]; + rcov[i] = rcov_ref[atomic_numbers[i - 1]]; + } - // set r0ab - read_r0ab(atomic_numbers, ntypes); + // set r0ab + read_r0ab(atomic_numbers, ntypes); - // read c6ab - read_c6ab(atomic_numbers, ntypes); + // read c6ab + read_c6ab(atomic_numbers, ntypes); - free(atomic_numbers); + free(atomic_numbers); } /* ---------------------------------------------------------------------- Calculate coordination number of atoms ------------------------------------------------------------------------- */ -void PairDispersionD3::calc_coordination_number() { +void PairDispersionD3::calc_coordination_number() +{ double **x = atom->x; - int *type = atom->type; + int *type = atom->type; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; int newton_pair = force->newton_pair; if (atom->nmax > nmax) { nmax = atom->nmax; - memory->grow(cn,nmax,"pair:cn"); - memory->grow(dc6,nmax,"pair:dc6"); + memory->grow(cn, nmax, "pair:cn"); + memory->grow(dc6, nmax, "pair:dc6"); } // zero out coordination number if (newton_pair) { - for (int i = 0; i < nall; i++) cn[i] = 0.0, dc6[i]=0.0; + for (int i = 0; i < nall; i++) cn[i] = 0.0, dc6[i] = 0.0; } else { - for (int i = 0; i < nlocal; i++) cn[i] = 0.0, dc6[i]=0.0; + for (int i = 0; i < nlocal; i++) cn[i] = 0.0, dc6[i] = 0.0; } int inum = list->inum; - int* ilist = list->ilist; - int* numneigh = list->numneigh; - int** firstneigh = list->firstneigh; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; for (int ii = 0; ii < inum; ii++) { int i = ilist[ii]; int itype = type[i]; - int* jlist = firstneigh[i]; + int *jlist = firstneigh[i]; int jnum = numneigh[i]; for (int jj = 0; jj < jnum; jj++) { @@ -420,14 +398,14 @@ void PairDispersionD3::calc_coordination_number() { delrj[1] = x[i][1] - x[j][1]; delrj[2] = x[i][2] - x[j][2]; - double rsq = delrj[0]*delrj[0] + delrj[1]*delrj[1] + delrj[2]*delrj[2]; + double rsq = delrj[0] * delrj[0] + delrj[1] * delrj[1] + delrj[2] * delrj[2]; // if the atoms are too far away don't consider the contribution if (rsq > cn_thr) continue; double rr = sqrt(rsq); double rcov_ij = (rcov[itype] + rcov[jtype]) * autoang; - double cn_ij = 1.0f / (1.0f + expf(-K1*((rcov_ij/rr)-1.0f))); + double cn_ij = 1.0f / (1.0f + expf(-K1 * ((rcov_ij / rr) - 1.0f))); // update coordination number cn[i] += cn_ij; @@ -441,12 +419,12 @@ void PairDispersionD3::calc_coordination_number() { comm->forward_comm(this); } - /* ---------------------------------------------------------------------- Get derivative of C6 ------------------------------------------------------------------------- */ -double* PairDispersionD3::get_dC6(int iat, int jat, double cni, double cnj){ +double *PairDispersionD3::get_dC6(int iat, int jat, double cni, double cnj) +{ static double c6_res[3] = {}; double c6_ref, cni_ref, cnj_ref; @@ -455,49 +433,56 @@ double* PairDispersionD3::get_dC6(int iat, int jat, double cni, double cnj){ double num, den, d_num_i, d_num_j, d_den_i, d_den_j; c6mem = -1.0e20f, r_save = 1.0e20f; - num = 0 ; den = 0 ; d_num_i = 0 ; d_num_j = 0; d_den_i = 0; d_den_j = 0; + num = 0; + den = 0; + d_num_i = 0; + d_num_j = 0; + d_den_i = 0; + d_den_j = 0; - for (int ci = 0; ci <= mxci[iat]; ci++){ - for (int cj = 0; cj <= mxci[jat]; cj++){ + for (int ci = 0; ci <= mxci[iat]; ci++) { + for (int cj = 0; cj <= mxci[jat]; cj++) { - c6_ref = c6ab[iat][jat][ci][cj][0]; - c6_ref *= autoev*pow(autoang,6); + c6_ref = c6ab[iat][jat][ci][cj][0]; + c6_ref *= autoev * pow(autoang, 6); - if (c6_ref>0){ - cni_ref = c6ab[iat][jat][ci][cj][1]; - cnj_ref = c6ab[iat][jat][ci][cj][2]; + if (c6_ref > 0) { + cni_ref = c6ab[iat][jat][ci][cj][1]; + cnj_ref = c6ab[iat][jat][ci][cj][2]; - r = (cni-cni_ref)*(cni-cni_ref)+(cnj-cnj_ref)*(cnj-cnj_ref); + r = (cni - cni_ref) * (cni - cni_ref) + (cnj - cnj_ref) * (cnj - cnj_ref); - if (r < r_save) { - r_save = r; - c6mem = c6_ref; - } + if (r < r_save) { + r_save = r; + c6mem = c6_ref; + } - expterm = exp(static_cast(K3) * static_cast(r)); + expterm = exp(static_cast(K3) * static_cast(r)); - num += c6_ref*expterm; - den += expterm; + num += c6_ref * expterm; + den += expterm; - expterm = expterm*2.0*K3; + expterm = expterm * 2.0 * K3; - term = expterm*(cni-cni_ref); - d_num_i += c6_ref*term; - d_den_i += term; + term = expterm * (cni - cni_ref); + d_num_i += c6_ref * term; + d_den_i += term; - term = expterm*(cnj-cnj_ref); - d_num_j += c6_ref*term; - d_den_j += term; + term = expterm * (cnj - cnj_ref); + d_num_j += c6_ref * term; + d_den_j += term; } } } if (den > 1.0E-99) { c6_res[0] = num / den; - c6_res[1] = ((d_num_i*den)-(d_den_i*num)) / (den*den); - c6_res[2] = ((d_num_j*den)-(d_den_j*num)) / (den*den); + c6_res[1] = ((d_num_i * den) - (d_den_i * num)) / (den * den); + c6_res[2] = ((d_num_j * den) - (d_den_j * num)) / (den * den); } else { - c6_res[0] = c6mem; c6_res[1] = 0; c6_res[2] = 0; + c6_res[0] = c6mem; + c6_res[1] = 0; + c6_res[2] = 0; } return c6_res; } @@ -506,30 +491,30 @@ double* PairDispersionD3::get_dC6(int iat, int jat, double cni, double cnj){ Compute : energy, force, and stress (Required) ------------------------------------------------------------------------- */ -void PairDispersionD3::compute(int eflag, int vflag) { +void PairDispersionD3::compute(int eflag, int vflag) +{ std::unordered_map dampingMap = { - {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4} - }; + {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4}}; int dampingCode = dampingMap[damping_type]; double evdwl = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); calc_coordination_number(); double **x = atom->x; double **f = atom->f; - int *type = atom->type; + int *type = atom->type; int nlocal = atom->nlocal; double *special_lj = force->special_lj; int newton_pair = force->newton_pair; - int inum = list->inum; - int* ilist = list->ilist; - int* numneigh = list->numneigh; - int** firstneigh = list->firstneigh; + int inum = list->inum; + int *ilist = list->ilist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; // start computing quantities for (int ii = 0; ii < inum; ii++) { @@ -540,8 +525,8 @@ void PairDispersionD3::compute(int eflag, int vflag) { double ytmp = x[i][1]; double ztmp = x[i][2]; - int jnum = numneigh[i]; - int* jlist = firstneigh[i]; + int jnum = numneigh[i]; + int *jlist = firstneigh[i]; // fprintf(stderr, "> i, type[i], CN[i], C6[i,i] : %d, %d, %f, %f\n", atom->tag[i], type[i], cn[i], get_dC6(type[i],type[i],cn[i],cn[i])[0]/(autoev*pow(autoang,6))); @@ -555,139 +540,134 @@ void PairDispersionD3::compute(int eflag, int vflag) { double dely = ytmp - x[j][1]; double delz = ztmp - x[j][2]; - double rsq = delx*delx + dely*dely + delz*delz; + double rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq[type[i]][type[j]]) { double r = sqrt(rsq); - double r2inv = 1.0f/rsq; - double r6inv = r2inv*r2inv*r2inv; - double r8inv = r2inv*r2inv*r2inv*r2inv; - double r10inv = r2inv*r2inv*r2inv*r2inv*r2inv; + double r2inv = 1.0f / rsq; + double r6inv = r2inv * r2inv * r2inv; + double r8inv = r2inv * r2inv * r2inv * r2inv; + double r10inv = r2inv * r2inv * r2inv * r2inv * r2inv; - double* c6_res = get_dC6(type[i],type[j],cn[i],cn[j]); + double *c6_res = get_dC6(type[i], type[j], cn[i], cn[j]); double C6 = c6_res[0]; - double C8 = 3.0*C6*r2r4[type[i]]*r2r4[type[j]]*autoang*autoang; + double C8 = 3.0 * C6 * r2r4[type[i]] * r2r4[type[j]] * autoang * autoang; double alpha6 = alpha; - double alpha8 = alpha+2; + double alpha8 = alpha + 2; double t6, t8, damp6, damp8, e6, e8; double tmp6, tmp8, fpair1, fpair2, fpair; switch (dampingCode) { - case 1:{ // zero + case 1: { // zero - double r0 = r/r0ab[type[i]][type[j]]; + double r0 = r / r0ab[type[i]][type[j]]; - t6 = pow(rs6/r0,alpha6); - damp6 = 1.0f/(1.0f+6.0f*t6 ); - t8 = pow(rs8/r0,alpha8); - damp8 =1.0f/(1.0f+6.0f*t8 ); + t6 = pow(rs6 / r0, alpha6); + damp6 = 1.0f / (1.0f + 6.0f * t6); + t8 = pow(rs8 / r0, alpha8); + damp8 = 1.0f / (1.0f + 6.0f * t8); - e6 = C6*damp6*r6inv; - e8 = C8*damp8*r8inv; + e6 = C6 * damp6 * r6inv; + e8 = C8 * damp8 * r8inv; - tmp6 = 6*s6*C6*r8inv*damp6; - tmp8 = 8*s8*C8*r10inv*damp8; + tmp6 = 6 * s6 * C6 * r8inv * damp6; + tmp8 = 8 * s8 * C8 * r10inv * damp8; - fpair1 = - tmp6 - tmp8 ; - fpair2 = tmp6*alpha6*t6*damp6 + (3.0f/4)*tmp8*alpha8*t8*damp8 ; + fpair1 = -tmp6 - tmp8; + fpair2 = tmp6 * alpha6 * t6 * damp6 + (3.0f / 4) * tmp8 * alpha8 * t8 * damp8; - fpair = fpair1 + fpair2 ; + fpair = fpair1 + fpair2; fpair *= factor_lj; - } - break; - case 2:{ // zerom + } break; + case 2: { // zerom double r0 = r0ab[type[i]][type[j]]; - t6 = pow((r/(rs6*r0))+rs8*r0,-alpha6); - damp6 = 1.0f/(1.0f+6.0f*t6 ); - t8 = pow((r/r0)+rs8*r0,-alpha8); - damp8 =1.0f/(1.0f+6.0f*t8 ); + t6 = pow((r / (rs6 * r0)) + rs8 * r0, -alpha6); + damp6 = 1.0f / (1.0f + 6.0f * t6); + t8 = pow((r / r0) + rs8 * r0, -alpha8); + damp8 = 1.0f / (1.0f + 6.0f * t8); - e6 = C6*damp6*r6inv; - e8 = C8*damp8*r8inv; + e6 = C6 * damp6 * r6inv; + e8 = C8 * damp8 * r8inv; - tmp6 = 6*s6*C6*r8inv*damp6; - tmp8 = 8*s8*C8*r10inv*damp8; + tmp6 = 6 * s6 * C6 * r8inv * damp6; + tmp8 = 8 * s8 * C8 * r10inv * damp8; - fpair1 = - tmp6 - tmp8 ; + fpair1 = -tmp6 - tmp8; - double fp26 = tmp6*alpha6*t6*damp6*r/(r+rs6*rs8*r0*r0); - double fp28 = tmp8*alpha8*t8*damp8*r/(r+rs8*r0*r0); + double fp26 = tmp6 * alpha6 * t6 * damp6 * r / (r + rs6 * rs8 * r0 * r0); + double fp28 = tmp8 * alpha8 * t8 * damp8 * r / (r + rs8 * r0 * r0); - fpair2 = fp26 + (3.0f/4)*fp28 ; + fpair2 = fp26 + (3.0f / 4) * fp28; - fpair = fpair1 + fpair2 ; + fpair = fpair1 + fpair2; fpair *= factor_lj; - } - break; - case 3:{ // bj + } break; + case 3: { // bj - double r0 = sqrt(C8/C6) ; + double r0 = sqrt(C8 / C6); - double r4 = rsq*rsq; - double r6 = rsq*rsq*rsq; - double r8 = rsq*rsq*rsq*rsq; + double r4 = rsq * rsq; + double r6 = rsq * rsq * rsq; + double r8 = rsq * rsq * rsq * rsq; - t6 = r6+pow((a1*r0+a2),6); - t8 = r8+pow((a1*r0+a2),8); + t6 = r6 + pow((a1 * r0 + a2), 6); + t8 = r8 + pow((a1 * r0 + a2), 8); - e6 = C6/t6; - e8 = C8/t8; + e6 = C6 / t6; + e8 = C8 / t8; - tmp6 = 6.0*s6*C6*r4/(t6*t6); - tmp8 = 8.0*s8*C8*r6/(t8*t8); + tmp6 = 6.0 * s6 * C6 * r4 / (t6 * t6); + tmp8 = 8.0 * s8 * C8 * r6 / (t8 * t8); - fpair = -(tmp6+tmp8) ; + fpair = -(tmp6 + tmp8); fpair *= factor_lj; - } - break; - case 4:{ // bjm + } break; + case 4: { // bjm - double r0 = sqrt(C8/C6) ; + double r0 = sqrt(C8 / C6); - double r4 = rsq*rsq; - double r6 = rsq*rsq*rsq; - double r8 = rsq*rsq*rsq*rsq; + double r4 = rsq * rsq; + double r6 = rsq * rsq * rsq; + double r8 = rsq * rsq * rsq * rsq; - t6 = r6+pow((a1*r0+a2),6); - t8 = r8+pow((a1*r0+a2),8); + t6 = r6 + pow((a1 * r0 + a2), 6); + t8 = r8 + pow((a1 * r0 + a2), 8); - e6 = C6/t6; - e8 = C8/t8; + e6 = C6 / t6; + e8 = C8 / t8; - tmp6 = 6.0*s6*C6*r4/(t6*t6); - tmp8 = 8.0*s8*C8*r6/(t8*t8); + tmp6 = 6.0 * s6 * C6 * r4 / (t6 * t6); + tmp8 = 8.0 * s8 * C8 * r6 / (t8 * t8); - fpair = -(tmp6+tmp8) ; + fpair = -(tmp6 + tmp8); fpair *= factor_lj; } } - if (eflag) { evdwl = -(s6*e6+s8*e8)*factor_lj;} + if (eflag) { evdwl = -(s6 * e6 + s8 * e8) * factor_lj; } - double rest = (s6*e6+s8*e8)/C6; + double rest = (s6 * e6 + s8 * e8) / C6; - dc6[i] += rest*c6_res[1]; - if (newton_pair || j < nlocal) { - dc6[j] += rest*c6_res[2]; - } + dc6[i] += rest * c6_res[1]; + if (newton_pair || j < nlocal) { dc6[j] += rest * c6_res[2]; } - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; } - if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); } } } @@ -707,8 +687,8 @@ void PairDispersionD3::compute(int eflag, int vflag) { double ytmp = x[i][1]; double ztmp = x[i][2]; - int jnum = numneigh[i]; - int* jlist = firstneigh[i]; + int jnum = numneigh[i]; + int *jlist = firstneigh[i]; for (int jj = 0; jj < jnum; jj++) { @@ -720,7 +700,7 @@ void PairDispersionD3::compute(int eflag, int vflag) { double dely = ytmp - x[j][1]; double delz = ztmp - x[j][2]; - double rsq = delx*delx + dely*dely + delz*delz; + double rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq[type[i]][type[j]]) { @@ -730,117 +710,302 @@ void PairDispersionD3::compute(int eflag, int vflag) { // here we calculate dcn = dCNi/dr = dCNj/dr if (rsq < cn_thr) { double rcovij = (rcov[type[i]] + rcov[type[j]]) * autoang; - double expterm = exp(-K1*(rcovij/r-1.0)); - dcn = -K1*rcovij*expterm/(rsq*(expterm+1.0)*(expterm+1.0)); + double expterm = exp(-K1 * (rcovij / r - 1.0)); + dcn = -K1 * rcovij * expterm / (rsq * (expterm + 1.0) * (expterm + 1.0)); } else { dcn = 0.0; }; - double fpair = dcn*(dc6[i]+dc6[j])/r; + double fpair = dcn * (dc6[i] + dc6[j]) / r; fpair *= factor_lj; - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; + f[i][0] += delx * fpair; + f[i][1] += dely * fpair; + f[i][2] += delz * fpair; if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; + f[j][0] -= delx * fpair; + f[j][1] -= dely * fpair; + f[j][2] -= delz * fpair; } - if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz); + if (evflag) ev_tally(i, j, nlocal, newton_pair, 0.0, 0.0, fpair, delx, dely, delz); } } } if (vflag_fdotr) virial_fdotr_compute(); } - -void PairDispersionD3::set_funcpar(std::string& functional_name) { +void PairDispersionD3::set_funcpar(std::string &functional_name) +{ std::unordered_map dampingMap = { - {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4} - }; + {"zero", 1}, {"zerom", 2}, {"bj", 3}, {"bjm", 4}}; int dampingCode = dampingMap[damping_type]; switch (dampingCode) { - case 1:{ // zero + case 1: { // zero s6 = 1.0; alpha = 14.0; rs8 = 1.0; // default def2-QZVP (almost basis set limit) - std::unordered_map functionalMap = { - { "slater-dirac-exchange", 1}, { "b-lyp", 2 }, { "b-p", 3 }, { "b97-d", 4 }, { "revpbe", 5 }, - { "pbe", 6 }, { "pbesol", 7 }, { "rpw86-pbe", 8 }, { "rpbe", 9 }, { "tpss", 10 }, - { "b3-lyp", 11 }, { "pbe0", 12 }, { "hse06", 13 }, { "revpbe38", 14 }, { "pw6b95", 15 }, - { "tpss0", 16 }, { "b2-plyp", 17 }, { "pwpb95", 18 }, { "b2gp-plyp", 19 }, { "ptpss", 20 }, - { "hf", 21 }, { "mpwlyp", 22 }, { "bpbe", 23 }, { "bh-lyp", 24 }, { "tpssh", 25 }, - { "pwb6k", 26 }, { "b1b95", 27 }, { "bop", 28 }, { "o-lyp", 29 }, { "o-pbe", 30 }, - { "ssb", 31 }, { "revssb", 32 }, { "otpss", 33 }, { "b3pw91", 34 }, { "revpbe0", 35 }, - { "pbe38", 36 }, { "mpw1b95", 37 }, { "mpwb1k", 38 }, { "bmk", 39 }, { "cam-b3lyp", 40 }, - { "lc-wpbe", 41 }, { "m05", 42 }, { "m052x", 43 }, { "m06l", 44 }, { "m06", 45 }, - { "m062x", 46 }, { "m06hf", 47 }, { "hcth120", 48 } - }; + std::unordered_map functionalMap = {{"slater-dirac-exchange", 1}, + {"b-lyp", 2}, + {"b-p", 3}, + {"b97-d", 4}, + {"revpbe", 5}, + {"pbe", 6}, + {"pbesol", 7}, + {"rpw86-pbe", 8}, + {"rpbe", 9}, + {"tpss", 10}, + {"b3-lyp", 11}, + {"pbe0", 12}, + {"hse06", 13}, + {"revpbe38", 14}, + {"pw6b95", 15}, + {"tpss0", 16}, + {"b2-plyp", 17}, + {"pwpb95", 18}, + {"b2gp-plyp", 19}, + {"ptpss", 20}, + {"hf", 21}, + {"mpwlyp", 22}, + {"bpbe", 23}, + {"bh-lyp", 24}, + {"tpssh", 25}, + {"pwb6k", 26}, + {"b1b95", 27}, + {"bop", 28}, + {"o-lyp", 29}, + {"o-pbe", 30}, + {"ssb", 31}, + {"revssb", 32}, + {"otpss", 33}, + {"b3pw91", 34}, + {"revpbe0", 35}, + {"pbe38", 36}, + {"mpw1b95", 37}, + {"mpwb1k", 38}, + {"bmk", 39}, + {"cam-b3lyp", 40}, + {"lc-wpbe", 41}, + {"m05", 42}, + {"m052x", 43}, + {"m06l", 44}, + {"m06", 45}, + {"m062x", 46}, + {"m06hf", 47}, + {"hcth120", 48}}; - std::transform(functional_name.begin(), functional_name.end(), functional_name.begin(), ::tolower); + std::transform(functional_name.begin(), functional_name.end(), functional_name.begin(), + ::tolower); int functionalCode = functionalMap[functional_name]; switch (functionalCode) { - case 1: rs6 = 0.999; s8 = -1.957; rs8 = 0.697; break; - case 2: rs6 = 1.094; s8 = 1.682; break; - case 3: rs6 = 1.139; s8 = 1.683; break; - case 4: rs6 = 0.892; s8 = 0.909; break; - case 5: rs6 = 0.923; s8 = 1.010; break; - case 6: rs6 = 1.217; s8 = 0.722; break; - case 7: rs6 = 1.345; s8 = 0.612; break; - case 8: rs6 = 1.224; s8 = 0.901; break; - case 9: rs6 = 0.872; s8 = 0.514; break; - case 10: rs6 = 1.166; s8 = 1.105; break; - case 11: rs6 = 1.261; s8 = 1.703; break; - case 12: rs6 = 1.287; s8 = 0.928; break; - case 13: rs6 = 1.129; s8 = 0.109; break; - case 14: rs6 = 1.021; s8 = 0.862; break; - case 15: rs6 = 1.532; s8 = 0.862; break; - case 16: rs6 = 1.252; s8 = 1.242; break; - case 17: rs6 = 1.427; s8 = 1.022; s6 = 0.64; break; - case 18: rs6 = 1.557; s8 = 0.705; s6 = 0.82; break; - case 19: rs6 = 1.586; s8 = 0.760; s6 = 0.56; break; - case 20: rs6 = 1.541; s8 = 0.879; s6 = 0.75; break; - case 21: rs6 = 1.158; s8 = 1.746; break; - case 22: rs6 = 1.239; s8 = 1.098; break; - case 23: rs6 = 1.087; s8 = 2.033; break; - case 24: rs6 = 1.370; s8 = 1.442; break; - case 25: rs6 = 1.223; s8 = 1.219; break; - case 26: rs6 = 1.660; s8 = 0.550; break; - case 27: rs6 = 1.613; s8 = 1.868; break; - case 28: rs6 = 0.929; s8 = 1.975; break; - case 29: rs6 = 0.806; s8 = 1.764; break; - case 30: rs6 = 0.837; s8 = 2.055; break; - case 31: rs6 = 1.215; s8 = 0.663; break; - case 32: rs6 = 1.221; s8 = 0.560; break; - case 33: rs6 = 1.128; s8 = 1.494; break; - case 34: rs6 = 1.176; s8 = 1.775; break; - case 35: rs6 = 0.949; s8 = 0.792; break; - case 36: rs6 = 1.333; s8 = 0.998; break; - case 37: rs6 = 1.605; s8 = 1.118; break; - case 38: rs6 = 1.671; s8 = 1.061; break; - case 39: rs6 = 1.931; s8 = 2.168; break; - case 40: rs6 = 1.378; s8 = 1.217; break; - case 41: rs6 = 1.355; s8 = 1.279; break; - case 42: rs6 = 1.373; s8 = 0.595; break; - case 43: rs6 = 1.417; s8 = 0.000; break; - case 44: rs6 = 1.581; s8 = 0.000; break; - case 45: rs6 = 1.325; s8 = 0.000; break; - case 46: rs6 = 1.619; s8 = 0.000; break; - case 47: rs6 = 1.446; s8 = 0.000; break; - /* DFTB3(zeta = 4.0), old deprecated parameters; case ("dftb3"); rs6 = 1.235; s8 = 0.673; */ - case 48: rs6 = 1.221; s8 = 1.206; break; - default: + case 1: + rs6 = 0.999; + s8 = -1.957; + rs8 = 0.697; + break; + case 2: + rs6 = 1.094; + s8 = 1.682; + break; + case 3: + rs6 = 1.139; + s8 = 1.683; + break; + case 4: + rs6 = 0.892; + s8 = 0.909; + break; + case 5: + rs6 = 0.923; + s8 = 1.010; + break; + case 6: + rs6 = 1.217; + s8 = 0.722; + break; + case 7: + rs6 = 1.345; + s8 = 0.612; + break; + case 8: + rs6 = 1.224; + s8 = 0.901; + break; + case 9: + rs6 = 0.872; + s8 = 0.514; + break; + case 10: + rs6 = 1.166; + s8 = 1.105; + break; + case 11: + rs6 = 1.261; + s8 = 1.703; + break; + case 12: + rs6 = 1.287; + s8 = 0.928; + break; + case 13: + rs6 = 1.129; + s8 = 0.109; + break; + case 14: + rs6 = 1.021; + s8 = 0.862; + break; + case 15: + rs6 = 1.532; + s8 = 0.862; + break; + case 16: + rs6 = 1.252; + s8 = 1.242; + break; + case 17: + rs6 = 1.427; + s8 = 1.022; + s6 = 0.64; + break; + case 18: + rs6 = 1.557; + s8 = 0.705; + s6 = 0.82; + break; + case 19: + rs6 = 1.586; + s8 = 0.760; + s6 = 0.56; + break; + case 20: + rs6 = 1.541; + s8 = 0.879; + s6 = 0.75; + break; + case 21: + rs6 = 1.158; + s8 = 1.746; + break; + case 22: + rs6 = 1.239; + s8 = 1.098; + break; + case 23: + rs6 = 1.087; + s8 = 2.033; + break; + case 24: + rs6 = 1.370; + s8 = 1.442; + break; + case 25: + rs6 = 1.223; + s8 = 1.219; + break; + case 26: + rs6 = 1.660; + s8 = 0.550; + break; + case 27: + rs6 = 1.613; + s8 = 1.868; + break; + case 28: + rs6 = 0.929; + s8 = 1.975; + break; + case 29: + rs6 = 0.806; + s8 = 1.764; + break; + case 30: + rs6 = 0.837; + s8 = 2.055; + break; + case 31: + rs6 = 1.215; + s8 = 0.663; + break; + case 32: + rs6 = 1.221; + s8 = 0.560; + break; + case 33: + rs6 = 1.128; + s8 = 1.494; + break; + case 34: + rs6 = 1.176; + s8 = 1.775; + break; + case 35: + rs6 = 0.949; + s8 = 0.792; + break; + case 36: + rs6 = 1.333; + s8 = 0.998; + break; + case 37: + rs6 = 1.605; + s8 = 1.118; + break; + case 38: + rs6 = 1.671; + s8 = 1.061; + break; + case 39: + rs6 = 1.931; + s8 = 2.168; + break; + case 40: + rs6 = 1.378; + s8 = 1.217; + break; + case 41: + rs6 = 1.355; + s8 = 1.279; + break; + case 42: + rs6 = 1.373; + s8 = 0.595; + break; + case 43: + rs6 = 1.417; + s8 = 0.000; + break; + case 44: + rs6 = 1.581; + s8 = 0.000; + break; + case 45: + rs6 = 1.325; + s8 = 0.000; + break; + case 46: + rs6 = 1.619; + s8 = 0.000; + break; + case 47: + rs6 = 1.446; + s8 = 0.000; + break; + /* DFTB3(zeta = 4.0), old deprecated parameters; case ("dftb3"); rs6 = 1.235; s8 = 0.673; */ + case 48: + rs6 = 1.221; + s8 = 1.206; + break; + default: error->all(FLERR, "Functional name unknown"); break; } @@ -849,28 +1014,59 @@ void PairDispersionD3::set_funcpar(std::string& functional_name) { //fprintf(stderr,"rs6 : %f\n", rs6); //fprintf(stderr,"rs8 : %f\n", rs8); //fprintf(stderr,"alpha : %f\n", alpha); - } - break; + } break; - case 2:{ // zerom + case 2: { // zerom s6 = 1.0; alpha = 14.0; std::unordered_map functionalMap = { {"b2-plyp", 1}, {"b3-lyp", 2}, {"b97-d", 3}, {"b-lyp", 4}, - {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8} - }; + {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8}}; int functionalCode = functionalMap[functional_name]; switch (functionalCode) { - case 1: rs6 = 1.313134; s8 = 0.717543; rs8 = 0.016035; s6 = 0.640000; break; - case 2: rs6 = 1.338153; s8 = 1.532981; rs8 = 0.013988; break; - case 3: rs6 = 1.151808; s8 = 1.020078; rs8 = 0.035964; break; - case 4: rs6 = 1.279637; s8 = 1.841686; rs8 = 0.014370; break; - case 5: rs6 = 1.233460; s8 = 1.945174; rs8 = 0.000000; break; - case 6: rs6 = 2.340218; s8 = 0.000000; rs8 = 0.129434; break; - case 7: rs6 = 2.077949; s8 = 0.000081; rs8 = 0.116755; break; - case 8: rs6 = 1.366361; s8 = 1.280619; rs8 = 0.003160; break; + case 1: + rs6 = 1.313134; + s8 = 0.717543; + rs8 = 0.016035; + s6 = 0.640000; + break; + case 2: + rs6 = 1.338153; + s8 = 1.532981; + rs8 = 0.013988; + break; + case 3: + rs6 = 1.151808; + s8 = 1.020078; + rs8 = 0.035964; + break; + case 4: + rs6 = 1.279637; + s8 = 1.841686; + rs8 = 0.014370; + break; + case 5: + rs6 = 1.233460; + s8 = 1.945174; + rs8 = 0.000000; + break; + case 6: + rs6 = 2.340218; + s8 = 0.000000; + rs8 = 0.129434; + break; + case 7: + rs6 = 2.077949; + s8 = 0.000081; + rs8 = 0.116755; + break; + case 8: + rs6 = 1.366361; + s8 = 1.280619; + rs8 = 0.003160; + break; default: error->all(FLERR, "Functional name unknown"); break; @@ -881,95 +1077,309 @@ void PairDispersionD3::set_funcpar(std::string& functional_name) { //fprintf(stderr,"rs8 : %f\n", rs8); //fprintf(stderr,"alpha : %f\n", alpha); - rs8 = rs8 / autoang ; - } - break; + rs8 = rs8 / autoang; + } break; - case 3:{ // bj + case 3: { // bj s6 = 1.0; alpha = 14.0; std::unordered_map functionalMap = { - {"b-p", 1}, {"b-lyp", 2}, {"revpbe", 3}, {"rpbe", 4}, {"b97-d", 5}, {"pbe", 6}, - {"rpw86-pbe", 7}, {"b3-lyp", 8}, {"tpss", 9}, {"hf", 10}, {"tpss0", 11}, {"pbe0", 12}, - {"hse06", 13}, {"revpbe38", 14}, {"pw6b95", 15}, {"b2-plyp", 16}, {"dsd-blyp", 17}, - {"dsd-blyp-fc", 18}, {"bop", 19}, {"mpwlyp", 20}, {"o-lyp", 21}, {"pbesol", 22}, {"bpbe", 23}, - {"opbe", 24}, {"ssb", 25}, {"revssb", 26}, {"otpss", 27}, {"b3pw91", 28}, {"bh-lyp", 29}, - {"revpbe0", 30}, {"tpssh", 31}, {"mpw1b95", 32}, {"pwb6k", 33}, {"b1b95", 34}, {"bmk", 35}, - {"cam-b3lyp", 36}, {"lc-wpbe", 37}, {"b2gp-plyp", 38}, {"ptpss", 39}, {"pwpb95", 40}, - {"hf/mixed", 41}, {"hf/sv", 42}, {"hf/minis", 43}, {"b3-lyp/6-31gd", 44}, {"hcth120", 45}, - {"pw1pw", 46}, {"pwgga", 47}, {"hsesol", 48}, {"hf3c", 49}, {"hf3cv", 50}, {"pbeh3c", 51}, - {"pbeh-3c", 52} - }; + {"b-p", 1}, {"b-lyp", 2}, {"revpbe", 3}, {"rpbe", 4}, + {"b97-d", 5}, {"pbe", 6}, {"rpw86-pbe", 7}, {"b3-lyp", 8}, + {"tpss", 9}, {"hf", 10}, {"tpss0", 11}, {"pbe0", 12}, + {"hse06", 13}, {"revpbe38", 14}, {"pw6b95", 15}, {"b2-plyp", 16}, + {"dsd-blyp", 17}, {"dsd-blyp-fc", 18}, {"bop", 19}, {"mpwlyp", 20}, + {"o-lyp", 21}, {"pbesol", 22}, {"bpbe", 23}, {"opbe", 24}, + {"ssb", 25}, {"revssb", 26}, {"otpss", 27}, {"b3pw91", 28}, + {"bh-lyp", 29}, {"revpbe0", 30}, {"tpssh", 31}, {"mpw1b95", 32}, + {"pwb6k", 33}, {"b1b95", 34}, {"bmk", 35}, {"cam-b3lyp", 36}, + {"lc-wpbe", 37}, {"b2gp-plyp", 38}, {"ptpss", 39}, {"pwpb95", 40}, + {"hf/mixed", 41}, {"hf/sv", 42}, {"hf/minis", 43}, {"b3-lyp/6-31gd", 44}, + {"hcth120", 45}, {"pw1pw", 46}, {"pwgga", 47}, {"hsesol", 48}, + {"hf3c", 49}, {"hf3cv", 50}, {"pbeh3c", 51}, {"pbeh-3c", 52}}; int functionalCode = functionalMap[functional_name]; switch (functionalCode) { - case 1: a1 = 0.3946; s8 = 3.2822; a2 = 4.8516; break; - case 2: a1 = 0.4298; s8 = 2.6996; a2 = 4.2359; break; - case 3: a1 = 0.5238; s8 = 2.3550; a2 = 3.5016; break; - case 4: a1 = 0.1820; s8 = 0.8318; a2 = 4.0094; break; - case 5: a1 = 0.5545; s8 = 2.2609; a2 = 3.2297; break; - case 6: a1 = 0.4289; s8 = 0.7875; a2 = 4.4407; break; - case 7: a1 = 0.4613; s8 = 1.3845; a2 = 4.5062; break; - case 8: a1 = 0.3981; s8 = 1.9889; a2 = 4.4211; break; - case 9: a1 = 0.4535; s8 = 1.9435; a2 = 4.4752; break; - case 10: a1 = 0.3385; s8 = 0.9171; a2 = 2.8830; break; - case 11: a1 = 0.3768; s8 = 1.2576; a2 = 4.5865; break; - case 12: a1 = 0.4145; s8 = 1.2177; a2 = 4.8593; break; - case 13: a1 = 0.383; s8 = 2.310; a2 = 5.685; break; - case 14: a1 = 0.4309; s8 = 1.4760; a2 = 3.9446; break; - case 15: a1 = 0.2076; s8 = 0.7257; a2 = 6.3750; break; - case 16: a1 = 0.3065; s8 = 0.9147; a2 = 5.0570; break; - s6 = 0.64; - case 17: a1 = 0.0000; s8 = 0.2130; a2 = 6.0519; s6 = 0.50; break; - case 18: a1 = 0.0009; s8 = 0.2112; a2 = 5.9807; s6 = 0.50; break; - case 19: a1 = 0.4870; s8 = 3.2950; a2 = 3.5043; break; - case 20: a1 = 0.4831; s8 = 2.0077; a2 = 4.5323; break; - case 21: a1 = 0.5299; s8 = 2.6205; a2 = 2.8065; break; - case 22: a1 = 0.4466; s8 = 2.9491; a2 = 6.1742; break; - case 23: a1 = 0.4567; s8 = 4.0728; a2 = 4.3908; break; - case 24: a1 = 0.5512; s8 = 3.3816; a2 = 2.9444; break; - case 25: a1 = -0.0952; s8 = -0.1744; a2 = 5.2170; break; - case 26: a1 = 0.4720; s8 = 0.4389; a2 = 4.0986; break; - case 27: a1 = 0.4634; s8 = 2.7495; a2 = 4.3153; break; - case 28: a1 = 0.4312; s8 = 2.8524; a2 = 4.4693; break; - case 29: a1 = 0.2793; s8 = 1.0354; a2 = 4.9615; break; - case 30: a1 = 0.4679; s8 = 1.7588; a2 = 3.7619; break; - case 31: a1 = 0.4529; s8 = 2.2382; a2 = 4.6550; break; - case 32: a1 = 0.1955; s8 = 1.0508; a2 = 6.4177; break; - case 33: a1 = 0.1805; s8 = 0.9383; a2 = 7.7627; break; - case 34: a1 = 0.2092; s8 = 1.4507; a2 = 5.5545; break; - case 35: a1 = 0.1940; s8 = 2.0860; a2 = 5.9197; break; - case 36: a1 = 0.3708; s8 = 2.0674; a2 = 5.4743; break; - case 37: a1 = 0.3919; s8 = 1.8541; a2 = 5.0897; break; - case 38: a1 = 0.0000; s8 = 0.2597; a2 = 6.3332; s6 = 0.560; break; - case 39: a1 = 0.0000; s8 = 0.2804; a2 = 6.5745; s6 = 0.750; break; - case 40: a1 = 0.0000; s8 = 0.2904; a2 = 7.3141; s6 = 0.820; break; + case 1: + a1 = 0.3946; + s8 = 3.2822; + a2 = 4.8516; + break; + case 2: + a1 = 0.4298; + s8 = 2.6996; + a2 = 4.2359; + break; + case 3: + a1 = 0.5238; + s8 = 2.3550; + a2 = 3.5016; + break; + case 4: + a1 = 0.1820; + s8 = 0.8318; + a2 = 4.0094; + break; + case 5: + a1 = 0.5545; + s8 = 2.2609; + a2 = 3.2297; + break; + case 6: + a1 = 0.4289; + s8 = 0.7875; + a2 = 4.4407; + break; + case 7: + a1 = 0.4613; + s8 = 1.3845; + a2 = 4.5062; + break; + case 8: + a1 = 0.3981; + s8 = 1.9889; + a2 = 4.4211; + break; + case 9: + a1 = 0.4535; + s8 = 1.9435; + a2 = 4.4752; + break; + case 10: + a1 = 0.3385; + s8 = 0.9171; + a2 = 2.8830; + break; + case 11: + a1 = 0.3768; + s8 = 1.2576; + a2 = 4.5865; + break; + case 12: + a1 = 0.4145; + s8 = 1.2177; + a2 = 4.8593; + break; + case 13: + a1 = 0.383; + s8 = 2.310; + a2 = 5.685; + break; + case 14: + a1 = 0.4309; + s8 = 1.4760; + a2 = 3.9446; + break; + case 15: + a1 = 0.2076; + s8 = 0.7257; + a2 = 6.3750; + break; + case 16: + a1 = 0.3065; + s8 = 0.9147; + a2 = 5.0570; + break; + s6 = 0.64; + case 17: + a1 = 0.0000; + s8 = 0.2130; + a2 = 6.0519; + s6 = 0.50; + break; + case 18: + a1 = 0.0009; + s8 = 0.2112; + a2 = 5.9807; + s6 = 0.50; + break; + case 19: + a1 = 0.4870; + s8 = 3.2950; + a2 = 3.5043; + break; + case 20: + a1 = 0.4831; + s8 = 2.0077; + a2 = 4.5323; + break; + case 21: + a1 = 0.5299; + s8 = 2.6205; + a2 = 2.8065; + break; + case 22: + a1 = 0.4466; + s8 = 2.9491; + a2 = 6.1742; + break; + case 23: + a1 = 0.4567; + s8 = 4.0728; + a2 = 4.3908; + break; + case 24: + a1 = 0.5512; + s8 = 3.3816; + a2 = 2.9444; + break; + case 25: + a1 = -0.0952; + s8 = -0.1744; + a2 = 5.2170; + break; + case 26: + a1 = 0.4720; + s8 = 0.4389; + a2 = 4.0986; + break; + case 27: + a1 = 0.4634; + s8 = 2.7495; + a2 = 4.3153; + break; + case 28: + a1 = 0.4312; + s8 = 2.8524; + a2 = 4.4693; + break; + case 29: + a1 = 0.2793; + s8 = 1.0354; + a2 = 4.9615; + break; + case 30: + a1 = 0.4679; + s8 = 1.7588; + a2 = 3.7619; + break; + case 31: + a1 = 0.4529; + s8 = 2.2382; + a2 = 4.6550; + break; + case 32: + a1 = 0.1955; + s8 = 1.0508; + a2 = 6.4177; + break; + case 33: + a1 = 0.1805; + s8 = 0.9383; + a2 = 7.7627; + break; + case 34: + a1 = 0.2092; + s8 = 1.4507; + a2 = 5.5545; + break; + case 35: + a1 = 0.1940; + s8 = 2.0860; + a2 = 5.9197; + break; + case 36: + a1 = 0.3708; + s8 = 2.0674; + a2 = 5.4743; + break; + case 37: + a1 = 0.3919; + s8 = 1.8541; + a2 = 5.0897; + break; + case 38: + a1 = 0.0000; + s8 = 0.2597; + a2 = 6.3332; + s6 = 0.560; + break; + case 39: + a1 = 0.0000; + s8 = 0.2804; + a2 = 6.5745; + s6 = 0.750; + break; + case 40: + a1 = 0.0000; + s8 = 0.2904; + a2 = 7.3141; + s6 = 0.820; + break; // special HF / DFT with eBSSE correction; - case 41: a1 = 0.5607; s8 = 3.9027; a2 = 4.5622; break; - case 42: a1 = 0.4249; s8 = 2.1849; a2 = 4.2783; break; - case 43: a1 = 0.1702; s8 = 0.9841; a2 = 3.8506; break; - case 44: a1 = 0.5014; s8 = 4.0672; a2 = 4.8409; break; - case 45: a1 = 0.3563; s8 = 1.0821; a2 = 4.3359; break; + case 41: + a1 = 0.5607; + s8 = 3.9027; + a2 = 4.5622; + break; + case 42: + a1 = 0.4249; + s8 = 2.1849; + a2 = 4.2783; + break; + case 43: + a1 = 0.1702; + s8 = 0.9841; + a2 = 3.8506; + break; + case 44: + a1 = 0.5014; + s8 = 4.0672; + a2 = 4.8409; + break; + case 45: + a1 = 0.3563; + s8 = 1.0821; + a2 = 4.3359; + break; /* DFTB3 old, deprecated parameters : ; * case ("dftb3"); a1 = 0.7461; s8 = 3.209; a2 = 4.1906; * special SCC - DFTB parametrization; * full third order DFTB, self consistent charges, hydrogen pair damping with; exponent 4.2; */ - case 46: a1 = 0.3807; s8 = 2.3363; a2 = 5.8844; break; - case 47: a1 = 0.2211; s8 = 2.6910; a2 = 6.7278; break; - case 48: a1 = 0.4650; s8 = 2.9215; a2 = 6.2003; break; + case 46: + a1 = 0.3807; + s8 = 2.3363; + a2 = 5.8844; + break; + case 47: + a1 = 0.2211; + s8 = 2.6910; + a2 = 6.7278; + break; + case 48: + a1 = 0.4650; + s8 = 2.9215; + a2 = 6.2003; + break; // special HF - D3 - gCP - SRB / MINIX parametrization; - case 49: a1 = 0.4171; s8 = 0.8777; a2 = 2.9149; break; + case 49: + a1 = 0.4171; + s8 = 0.8777; + a2 = 2.9149; + break; // special HF - D3 - gCP - SRB2 / ECP - 2G parametrization; - case 50: a1 = 0.3063; s8 = 0.5022; a2 = 3.9856; break; + case 50: + a1 = 0.3063; + s8 = 0.5022; + a2 = 3.9856; + break; // special PBEh - D3 - gCP / def2 - mSVP parametrization; - case 51: a1 = 0.4860; s8 = 0.0000; a2 = 4.5000; break; - case 52: a1 = 0.4860; s8 = 0.0000; a2 = 4.5000; break; + case 51: + a1 = 0.4860; + s8 = 0.0000; + a2 = 4.5000; + break; + case 52: + a1 = 0.4860; + s8 = 0.0000; + a2 = 4.5000; + break; default: - error->all(FLERR, "Functional name unknown"); - break; + error->all(FLERR, "Functional name unknown"); + break; } //fprintf(stderr,"s6 : %f\n", s6); @@ -978,33 +1388,64 @@ void PairDispersionD3::set_funcpar(std::string& functional_name) { //fprintf(stderr,"a2 : %f\n", a2); //fprintf(stderr,"alpha : %f\n", alpha); - a2 = a2*autoang; - } - break; + a2 = a2 * autoang; + } break; - case 4:{ // bjm + case 4: { // bjm s6 = 1.0; alpha = 14.0; std::unordered_map functionalMap = { {"b2-plyp", 1}, {"b3-lyp", 2}, {"b97-d", 3}, {"b-lyp", 4}, - {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8} - }; + {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8}}; int functionalCode = functionalMap[functional_name]; switch (functionalCode) { - case 1: a1 = 0.486434; s8 = 0.672820; a2 = 3.656466; s6 = 0.640000; break; - case 2: a1 = 0.278672; s8 = 1.466677; a2 = 4.606311; break; - case 3: a1 = 0.240184; s8 = 1.206988; a2 = 3.864426; break; - case 4: a1 = 0.448486; s8 = 1.875007; a2 = 3.610679; break; - case 5: a1 = 0.821850; s8 = 3.140281; a2 = 2.728151; break; - case 6: a1 = 0.012092; s8 = 0.358940; a2 = 5.938951; break; - case 7: a1 = 0.007912; s8 = 0.528823; a2 = 6.162326; break; - case 8: a1 = 0.563761; s8 = 0.906564; a2 = 3.593680; break; - default: - error->all(FLERR, "Functional name unknown"); - break; + case 1: + a1 = 0.486434; + s8 = 0.672820; + a2 = 3.656466; + s6 = 0.640000; + break; + case 2: + a1 = 0.278672; + s8 = 1.466677; + a2 = 4.606311; + break; + case 3: + a1 = 0.240184; + s8 = 1.206988; + a2 = 3.864426; + break; + case 4: + a1 = 0.448486; + s8 = 1.875007; + a2 = 3.610679; + break; + case 5: + a1 = 0.821850; + s8 = 3.140281; + a2 = 2.728151; + break; + case 6: + a1 = 0.012092; + s8 = 0.358940; + a2 = 5.938951; + break; + case 7: + a1 = 0.007912; + s8 = 0.528823; + a2 = 6.162326; + break; + case 8: + a1 = 0.563761; + s8 = 0.906564; + a2 = 3.593680; + break; + default: + error->all(FLERR, "Functional name unknown"); + break; } //fprintf(stderr,"s6 : %f\n", s6); @@ -1013,10 +1454,9 @@ void PairDispersionD3::set_funcpar(std::string& functional_name) { //fprintf(stderr,"a2 : %f\n", a2); //fprintf(stderr,"alpha : %f\n", alpha); - a2 = a2*autoang; + a2 = a2 * autoang; - } - break; + } break; default: error->all(FLERR, "Damping type unknown"); break; @@ -1027,7 +1467,8 @@ void PairDispersionD3::set_funcpar(std::string& functional_name) { init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairDispersionD3::init_one(int i, int j) { +double PairDispersionD3::init_one(int i, int j) +{ if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); @@ -1038,8 +1479,7 @@ double PairDispersionD3::init_one(int i, int j) { void PairDispersionD3::init_style() { - if (atom->tag_enable == 0) - error->all(FLERR,"Pair style D3 requires atom IDs"); + if (atom->tag_enable == 0) error->all(FLERR, "Pair style D3 requires atom IDs"); //if (force->newton_pair == 0) // error->all(FLERR,"Pair style D3 requires newton pair on"); @@ -1051,19 +1491,20 @@ void PairDispersionD3::init_style() Communication ------------------------------------------------------------------------- */ -int PairDispersionD3::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +int PairDispersionD3::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { - int i,j,m; + int i, j, m; m = 0; if (communicationStage == 1) { - for (i = 0; i < n; i ++) { + for (i = 0; i < n; i++) { j = list[i]; buf[m++] = cn[j]; } } if (communicationStage == 2) { - for (i = 0; i < n; i ++) { + for (i = 0; i < n; i++) { j = list[i]; buf[m++] = dc6[j]; } @@ -1074,44 +1515,36 @@ int PairDispersionD3::pack_forward_comm(int n, int *list, double *buf, int /*pbc void PairDispersionD3::unpack_forward_comm(int n, int first, double *buf) { - int i,m,last; + int i, m, last; m = 0; - last = first + n ; + last = first + n; if (communicationStage == 1) { - for (i = first; i < last; i++) { - cn[i] = buf[m++]; - } + for (i = first; i < last; i++) { cn[i] = buf[m++]; } } if (communicationStage == 2) { - for (i = first; i < last; i++) { - dc6[i] = buf[m++]; - } + for (i = first; i < last; i++) { dc6[i] = buf[m++]; } } } int PairDispersionD3::pack_reverse_comm(int n, int first, double *buf) { - int i,m,last; + int i, m, last; m = 0; last = first + n; if (communicationStage == 1) { - for (i = first; i < last; i++){ - buf[m++] = cn[i]; - } + for (i = first; i < last; i++) { buf[m++] = cn[i]; } } if (communicationStage == 2) { - for (i = first; i < last; i++){ - buf[m++] = dc6[i]; - } + for (i = first; i < last; i++) { buf[m++] = dc6[i]; } } return m; } void PairDispersionD3::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; + int i, j, m; m = 0; if (communicationStage == 1) { From a47503fd8b116c82e657eb0ece6e443f643aee5e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 Dec 2024 21:18:10 -0500 Subject: [PATCH 27/51] complete previous commit --- src/EXTRA-PAIR/pair_dispersion_d3.cpp | 57 +++------------------------ 1 file changed, 5 insertions(+), 52 deletions(-) diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp index 34fed9e4ba..6e2b3c1337 100644 --- a/src/EXTRA-PAIR/pair_dispersion_d3.cpp +++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp @@ -32,6 +32,7 @@ #include #include +#include #include using namespace LAMMPS_NS; @@ -268,9 +269,8 @@ void PairDispersionD3::read_c6ab(int *atomic_numbers, int ntypes) void PairDispersionD3::coeff(int narg, char **arg) { - int ntypes = atom->ntypes; - if (narg != ntypes + 2) { error->all(FLERR, "Pair_coeff * * needs: element1 element2 ..."); } + if (narg != ntypes + 2) error->all(FLERR, "Pair_coeff * * needs: element1 element2 ..."); if (!allocated) allocate(); @@ -291,51 +291,6 @@ void PairDispersionD3::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); - /* - scale r4/r2 values of the atoms by sqrt(Z) - sqrt is also globally close to optimum - together with the factor 1/2 this yield reasonable - c8 for he, ne and ar. for larger Z, C8 becomes too large - which effectively mimics higher R^n terms neglected due - to stability reasons - - r2r4 =sqrt(0.5*r2r4(i)*ddouble(i)**0.5 ) with i=elementnumber - the large number of digits is just to keep the results consistent - with older versions. They should not imply any higher accuracy than - the old values - */ - double r2r4_ref[NUM_ELEMENTS + 1] = { - 0, 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, 3.10492822, - 2.71175247, 2.59361680, 2.38825250, 2.21522516, 6.58585536, 5.46295967, 5.65216669, - 4.88284902, 4.29727576, 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, - 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, 5.58415602, 5.41374528, - 5.28497229, 5.22592821, 5.09817141, 6.12149689, 5.54083734, 5.06696878, 4.87005108, - 4.59089647, 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, 6.58711862, - 6.19536215, 6.01517290, 5.81623410, 5.65710424, 5.52640661, 5.44263305, 5.58285373, - 7.02081898, 6.46815523, 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, - 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, 8.85984840, 8.81736827, - 8.79317710, 7.89969626, 8.80588454, 8.42439218, 8.54289262, 8.47583370, 8.45090888, - 8.47339339, 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, 6.68978720, - 6.05450052, 5.88752022, 5.70661499, 5.78450695, 7.79780729, 7.26443867, 6.78151984, - 6.67883169, 6.39024318, 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, - 8.77140725, 8.65402716, 8.53923501, 8.85024712}; // atomic / values - - double rcov_ref[NUM_ELEMENTS + 1] = { - 0, 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, 1.88972601, - 1.78894056, 1.58736983, 1.61256616, 1.68815527, 3.52748848, 3.14954334, 2.84718717, - 2.62041997, 2.77159820, 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, - 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, 2.62041997, 2.51963467, - 2.49443835, 2.54483100, 2.74640188, 2.82199085, 2.74640188, 2.89757982, 2.77159820, - 2.87238349, 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, 3.32591790, - 3.12434702, 2.89757982, 2.84718717, 2.84718717, 2.72120556, 2.89757982, 3.09915070, - 3.22513231, 3.17473967, 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, - 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, 3.93062995, 3.90543362, - 3.80464833, 3.82984466, 3.80464833, 3.77945201, 3.75425569, 3.75425569, 3.72905937, - 3.85504098, 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, 2.92277614, - 2.79679452, 2.82199085, 2.84718717, 3.32591790, 3.27552496, 3.27552496, 3.42670319, - 3.30072128, 3.47709584, 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, - 3.82984466, 3.85504098, 3.88023730, 3.90543362}; // covalent radii - for (int i = 1; i <= ntypes; i++) { r2r4[i] = r2r4_ref[atomic_numbers[i - 1]]; rcov[i] = rcov_ref[atomic_numbers[i - 1]]; @@ -368,12 +323,10 @@ void PairDispersionD3::calc_coordination_number() memory->grow(cn, nmax, "pair:cn"); memory->grow(dc6, nmax, "pair:dc6"); } + // zero out coordination number - if (newton_pair) { - for (int i = 0; i < nall; i++) cn[i] = 0.0, dc6[i] = 0.0; - } else { - for (int i = 0; i < nlocal; i++) cn[i] = 0.0, dc6[i] = 0.0; - } + memset(cn, 0, sizeof(double) * (newton_pair ? nall : nlocal)); + memset(dc6, 0, sizeof(double) * (newton_pair ? nall : nlocal)); int inum = list->inum; int *ilist = list->ilist; From 6505a9052bd8ea1745e838e25418aaca3b469fde Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 Dec 2024 21:48:34 -0500 Subject: [PATCH 28/51] make format style variable tests unambiguous for rounding issues --- unittest/commands/test_variables.cpp | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index c7686cbf12..466dac17cc 100644 --- a/unittest/commands/test_variables.cpp +++ b/unittest/commands/test_variables.cpp @@ -731,8 +731,8 @@ TEST_F(VariableTest, LabelMapMolecular) TEST_F(VariableTest, Format) { BEGIN_HIDE_OUTPUT(); - command("variable idx index -0.625"); - command("variable one equal -0.625"); + command("variable idx index -0.622"); + command("variable one equal -0.622"); command("variable two equal 1.0e-20"); command("variable three equal 1.0e10"); command("variable f1one format one \"%8.4f\""); @@ -754,25 +754,25 @@ TEST_F(VariableTest, Format) command("variable g3one format one \"%5g\""); command("variable g3two format two \"%g\""); END_HIDE_OUTPUT(); - EXPECT_THAT(variable->retrieve("one"), StrEq("-0.625")); + EXPECT_THAT(variable->retrieve("one"), StrEq("-0.622")); EXPECT_THAT(variable->retrieve("two"), StrEq("1e-20")); - EXPECT_THAT(variable->retrieve("f1one"), StrEq(" -0.6250")); + EXPECT_THAT(variable->retrieve("f1one"), StrEq(" -0.6220")); EXPECT_THAT(variable->retrieve("f1two"), StrEq(" 0.0000")); EXPECT_THAT(variable->retrieve("f2one"), StrEq("-0.62")); EXPECT_THAT(variable->retrieve("f2two"), StrEq(" 0.0000000000000000000100000")); - EXPECT_THAT(variable->retrieve("f3one"), StrEq("-0.625000")); + EXPECT_THAT(variable->retrieve("f3one"), StrEq("-0.622000")); EXPECT_THAT(variable->retrieve("f3two"), StrEq("0.000000")); - EXPECT_THAT(variable->retrieve("e1one"), StrEq(" -6.2500e-01")); + EXPECT_THAT(variable->retrieve("e1one"), StrEq(" -6.2200e-01")); EXPECT_THAT(variable->retrieve("e1two"), StrEq("1.0000e-20 ")); - EXPECT_THAT(variable->retrieve("e2one"), StrEq("-6.25E-01")); + EXPECT_THAT(variable->retrieve("e2one"), StrEq("-6.22E-01")); EXPECT_THAT(variable->retrieve("e2two"), StrEq(" 9.999999999999999E-21")); - EXPECT_THAT(variable->retrieve("e3one"), StrEq("-6.250000e-01")); + EXPECT_THAT(variable->retrieve("e3one"), StrEq("-6.220000e-01")); EXPECT_THAT(variable->retrieve("e3two"), StrEq("1.000000e-20")); - EXPECT_THAT(variable->retrieve("g1one"), StrEq(" -0.625")); + EXPECT_THAT(variable->retrieve("g1one"), StrEq(" -0.622")); EXPECT_THAT(variable->retrieve("g1two"), StrEq("1e-20 ")); EXPECT_THAT(variable->retrieve("g2one"), StrEq("-0.62")); EXPECT_THAT(variable->retrieve("g2two"), StrEq(" 1E-20")); - EXPECT_THAT(variable->retrieve("g3one"), StrEq("-0.625")); + EXPECT_THAT(variable->retrieve("g3one"), StrEq("-0.622")); EXPECT_THAT(variable->retrieve("g3two"), StrEq("1e-20")); BEGIN_HIDE_OUTPUT(); @@ -782,7 +782,7 @@ TEST_F(VariableTest, Format) command("variable f1three format three %g"); command("variable three delete"); END_HIDE_OUTPUT(); - EXPECT_THAT(variable->retrieve("f1one"), StrEq("-0.6250 ")); + EXPECT_THAT(variable->retrieve("f1one"), StrEq("-0.6220 ")); TEST_FAILURE(".*ERROR: Variable f1idx: format variable idx has incompatible style.*", command("variable f1idx format idx %8.4f");); From 089e45375fda71d28cb230bc7a3bcff5c4ed0e9a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Dec 2024 04:54:33 -0500 Subject: [PATCH 29/51] small doc corrections and formatting fixes --- doc/src/pair_dispersion_d3.rst | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index 5b245be57c..f210755f27 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -42,15 +42,16 @@ The energy contribution :math:`E_i` for an atom :math:`i` is given by: s_6 \frac{C_{6,ij}}{r^6_{ij}} f_6^{damp}(r_{ij}) + s_8 \frac{C_{8,ij}}{r^8_{ij}} f_8^{damp}(r_{ij}) \big) -where :math:`C_n` is the averaged, geometry-dependent nth-order dispersion -coefficient for atom pair :math:`ij`, :math:`r_{ij}` their internuclear distance, -:math:`s_n` are XC functional-dependent scaling factor, and :math:`f_n^{damp}` are -damping functions. +where :math:`C_n` is the averaged, geometry-dependent nth-order +dispersion coefficient for atom pair :math:`ij`, :math:`r_{ij}` their +internuclear distance, :math:`s_n` are XC functional-dependent scaling +factor, and :math:`f_n^{damp}` are damping functions. .. note:: It is currently *not* possible to calculate three-body dispersion - contributions, according for example to the Axilrod-Teller-Muto model. + contributions, according to, for example, the Axilrod-Teller-Muto + model. Available damping functions are the original "zero-damping" :ref:`(Grimme1) `, Becke-Johnson damping :ref:`(Grimme2) @@ -83,16 +84,17 @@ and depend on the selected damping function. This style is primarly supposed to be used combined with a machine-learned interatomic potential trained on a DFT dataset (the -selected XC functional should be chosen accordingly) via the *pair_style -hybrid* command. +selected XC functional should be chosen accordingly) via the +:doc:`pair_style hybrid ` command. Coefficients """""""""""" -All the required coefficients are already stored internally, in the -d3_paramerters.h file. The only information to provide are the chemical -symbols of the atoms. The number of chemical symbols given must be -equal to the number of atom types used and should match their ordering. +All the required coefficients are already stored internally (in the +``src/EXTRA-PAIR/d3_parameters.h`` file). The only information to +provide are the chemical symbols of the atoms. The number of chemical +symbols given must be equal to the number of atom types used and must +match their ordering as atom types. Mixing, shift, table, tail correction, restart, rRESPA info @@ -119,7 +121,7 @@ enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. It is currently *not* possible to calculate three-body dispersion -contributions, ccording for example to the Axilrod-Teller-Muto model. +contributions according to, for example, the Axilrod-Teller-Muto model. Related commands """""""""""""""" From b4a6be262395456f96de61801b28988e96636020 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 17 Dec 2024 10:56:07 -0500 Subject: [PATCH 30/51] more spelling and formatting --- doc/src/pair_dispersion_d3.rst | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 15 +++++++++++++++ 2 files changed, 17 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index f210755f27..e761ab5b2a 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -44,7 +44,7 @@ The energy contribution :math:`E_i` for an atom :math:`i` is given by: where :math:`C_n` is the averaged, geometry-dependent nth-order dispersion coefficient for atom pair :math:`ij`, :math:`r_{ij}` their -internuclear distance, :math:`s_n` are XC functional-dependent scaling +inter-nuclear distance, :math:`s_n` are XC functional-dependent scaling factor, and :math:`f_n^{damp}` are damping functions. .. note:: @@ -82,7 +82,7 @@ and depend on the selected damping function. +------------------+--------------------------------------------------------------------------------+ -This style is primarly supposed to be used combined with a +This style is primarily supposed to be used combined with a machine-learned interatomic potential trained on a DFT dataset (the selected XC functional should be chosen accordingly) via the :doc:`pair_style hybrid ` command. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 67db18a17d..bf546b08f5 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -25,6 +25,7 @@ Ackland acks acolor acos +acs Acta actinide activationfunctions @@ -255,6 +256,7 @@ bcc bcolor bdiam bdw +Becke Beckman Becton Behler @@ -313,6 +315,7 @@ bitrate bitrates Bitzek Bjerrum +bjm Bkappa blabel Blaise @@ -1342,6 +1345,7 @@ gmres gname gneb GNEB +Goerigk Goga Goldfarb Gompper @@ -1707,6 +1711,7 @@ Jaramillo Jarzynski jatempl javascript +jcc jcp jea jec @@ -1728,6 +1733,7 @@ Jonsson Jorgensen jp jparam +jpclett jpeg jpeglib jpg @@ -1844,6 +1850,7 @@ Krass Kraus Kremer Kress +Krieg Kronik ksh kspace @@ -1916,6 +1923,7 @@ lB lbfgs lbl LBtype +lc lcbop ld lda @@ -2062,6 +2070,7 @@ ly Lybrand Lykotrafitis lyon +lyp Lysogorskiy Lyulin lz @@ -2824,12 +2833,14 @@ pathangle pathname pathnames Patera +Patkowski Patomtrans Pattnaik Pavese Pavia Paxton pbc +pbe pc pcg pchain @@ -2920,6 +2931,7 @@ ploop PloS plt plumedfile +plyp pmb pmcmoves pme @@ -3428,6 +3440,7 @@ Shardlow shawn Shen Shenderova +Sherrill Shi Shiga Shinoda @@ -4113,6 +4126,7 @@ workflow workflows Workum Worley +wpbe Wriggers writedata Wuppertal @@ -4232,6 +4246,7 @@ Zemer zenodo Zentrum Zepeda +zerom zflag Zhang Zhao From 095d33dafb4f6df8792785bfbf76bbc4e8a051cd Mon Sep 17 00:00:00 2001 From: Arthur France-Lanord Date: Thu, 19 Dec 2024 18:06:54 +0100 Subject: [PATCH 31/51] Added examples and references to the docs --- doc/src/Packages_details.rst | 1 + doc/src/pair_dispersion_d3.rst | 16 +- doc/utils/sphinx-config/false_positives.txt | 2 + examples/PACKAGES/dispersion/README | 7 + examples/PACKAGES/dispersion/in.d2 | 36 + examples/PACKAGES/dispersion/in.d3 | 36 + .../dispersion/log.19Nov2024.d2.AppleClang | 212 + .../dispersion/log.19Nov2024.d3.AppleClang | 207 + .../dispersion/potential_files/c_ace.yace | 484 + .../dispersion/potential_files/d2.table | 20005 ++++++++++++++++ 10 files changed, 21003 insertions(+), 3 deletions(-) create mode 100644 examples/PACKAGES/dispersion/README create mode 100644 examples/PACKAGES/dispersion/in.d2 create mode 100644 examples/PACKAGES/dispersion/in.d3 create mode 100644 examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang create mode 100644 examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang create mode 100644 examples/PACKAGES/dispersion/potential_files/c_ace.yace create mode 100644 examples/PACKAGES/dispersion/potential_files/d2.table diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 9afd0d1b98..dd6536c15c 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -994,6 +994,7 @@ Additional pair styles that are less commonly used. * ``src/EXTRA-PAIR``: filenames -> commands * :doc:`pair_style ` +* ``examples/PACKAGES/dispersion`` ---------- diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index e761ab5b2a..071271f717 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -32,7 +32,9 @@ Style *dispersion/d3* computes the dispersion energy-correction used in the DFT-D3 method of Grimme :ref:`(Grimme1) `. It would typically be used with a machine learning potential that was trained with results from plain DFT calculations without the dispersion -correction through pair_style hybrid/overlay. +correction through pair_style hybrid/overlay. ML potentials are often +combined *a posteriori* with dispersion energy-correction schemes (see +*e.g.* :ref:`(Qamar) ` and :ref:`(Batatia) `). The energy contribution :math:`E_i` for an atom :math:`i` is given by: @@ -139,10 +141,18 @@ none **(Grimme1)** S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). +.. _Qamar: + +**(Qamar)** M. Qamar, M. Mrovec, T. Lysogorskiy, A. Bochkarev, and R. Drautz, J. Chem. Theory Comput. 19, 5151 (2023). + +.. _Batatia: + +**(Batatia)** I. Batatia, *et al.*, arXiv:2401.0096 (2023). + .. _Grimme2: -**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456 (2011); DOI:10.1002/jcc.21759. +**(Grimme2)** S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456 (2011). .. _Sherrill: -**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett., 7, 2197, (2016); DOI: 10.1021/acs.jpclett.6b00780. +**(Sherrill)** D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, J. Phys. Chem. Lett., 7, 2197, (2016). diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index bf546b08f5..b0831040d1 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -249,6 +249,7 @@ basename Bashford bashrc Baskes +Batatia Batra Bayly bb @@ -3073,6 +3074,7 @@ qE qeff qelectron qeq +Qamar QeQ QEq qfactor diff --git a/examples/PACKAGES/dispersion/README b/examples/PACKAGES/dispersion/README new file mode 100644 index 0000000000..e9bda4ef2a --- /dev/null +++ b/examples/PACKAGES/dispersion/README @@ -0,0 +1,7 @@ +To run these examples, one needs to compile LAMMPS with the ML-PACE (-DPKG_ML-PACE=ON) and the EXTRA-PAIR packages (-DPKG_EXTRA-PAIR=ON). + +These examples show how to combine a short-ranged ML potential with a dispersion correction scheme. Here we combine a general-purpose ACE potential for carbon (10.1021/acs.jctc.2c01149), with two different dispersion correction schemes: + - D2 (a pure two-body potential, here tabulated) + - D3 (a many-body potential, implemented in LAMMPS). + +We perform an artificially-accelerated melting of a simple cubic carbon crystal. diff --git a/examples/PACKAGES/dispersion/in.d2 b/examples/PACKAGES/dispersion/in.d2 new file mode 100644 index 0000000000..e88dedf730 --- /dev/null +++ b/examples/PACKAGES/dispersion/in.d2 @@ -0,0 +1,36 @@ +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 region box + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace table linear 10000 +pair_coeff * * pace potential_files/c_ace.yace C +pair_coeff * * table potential_files/d2.table D2 9.0 + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair table + +# calculate the e/atom for each pair style individually +variable dUpace equal c_c1/atoms +variable dUd2 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_dUpace v_dUd2 temp +thermo 10 +run 1000 + diff --git a/examples/PACKAGES/dispersion/in.d3 b/examples/PACKAGES/dispersion/in.d3 new file mode 100644 index 0000000000..d593ca9114 --- /dev/null +++ b/examples/PACKAGES/dispersion/in.d3 @@ -0,0 +1,36 @@ +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 region box + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 +pair_coeff * * pace potential_files/c_ace.yace C +pair_coeff * * dispersion/d3 C + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair dispersion/d3 + +# calculate the e/atom for each pair style individually +variable Upace equal c_c1/atoms +variable Ud3 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_Upace v_Ud3 temp +thermo 10 +run 1000 + diff --git a/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang b/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang new file mode 100644 index 0000000000..3591d53589 --- /dev/null +++ b/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang @@ -0,0 +1,212 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-124-gb4a6be2623) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace table linear 10000 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * table potential_files/d2.table D2 9.0 +Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16 +WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +WARNING: 2386 of 20000 distance values in table 1e-06 with relative error +WARNING: over D2 to re-computed values (src/pair_table.cpp:474) + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair table + +# calculate the e/atom for each pair style individually +variable dUpace equal c_c1/atoms +variable dUd2 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_dUpace v_dUd2 temp +thermo 10 +run 1000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.735 | 3.735 | 3.735 Mbytes + Step Time PotEng Press Density TotEng v_dUpace v_dUd2 Temp + 0 0 -262.26589 -9971.6713 0.18493 -236.43971 -0.2577066 -0.0045592958 200 + 10 0.01 -261.95135 -9935.7706 0.18493 -236.30907 -0.2573846 -0.0045667539 198.57595 + 20 0.02 -261.06474 -9829.6856 0.18493 -235.62735 -0.25647567 -0.0045890732 196.98928 + 30 0.03 -259.77497 -9666.145 0.18493 -234.61161 -0.25514862 -0.0046263524 194.86706 + 40 0.04 -258.39801 -9460.0072 0.18493 -233.60912 -0.25371931 -0.0046787005 191.96713 + 50 0.05 -257.42829 -9211.9223 0.18493 -232.33835 -0.25268005 -0.00474824 194.29852 + 60 0.06 -257.64576 -8921.8851 0.18493 -230.82671 -0.25280708 -0.0048386744 207.68885 + 70 0.07 -260.19291 -8670.2037 0.18493 -229.01696 -0.25523515 -0.0049577577 241.42904 + 80 0.08 -267.07185 -8527.7285 0.18493 -226.69446 -0.26194291 -0.0051289385 312.68573 + 90 0.09 -283.47858 -8570.817 0.18493 -223.44732 -0.27806974 -0.0054088431 464.88695 + 100 0.1 -326.68391 -8824.0846 0.18493 -218.48165 -0.32089849 -0.005785424 837.92705 + 110 0.11 -448.97353 -8252.1979 0.18493 -212.28931 -0.44287582 -0.0060977064 1832.9017 + 120 0.12 -650.7035 -5534.1655 0.18493 -223.5567 -0.64441185 -0.0062916514 3307.8593 + 130 0.13 -933.81125 -4704.2854 0.18493 -286.56971 -0.92739847 -0.0064127776 5012.2907 + 140 0.14 -1171.2517 -2968.8933 0.18493 -385.87385 -1.1646965 -0.0065552112 6082.0294 + 150 0.15 -1350.8792 -3465.5935 0.18493 -519.52739 -1.3439344 -0.00694486 6438.0557 + 160 0.16 -1496.2871 -6052.929 0.18493 -663.03127 -1.4888724 -0.0074146152 6452.8001 + 170 0.17 -1625.3638 -4723.6011 0.18493 -807.89715 -1.6177834 -0.0075803815 6330.5274 + 180 0.18 -1993.5565 -6304.6744 0.18493 -981.34811 -1.9859788 -0.0075776623 7838.6235 + 190 0.19 -2364.1774 531.53194 0.18493 -1206.3755 -2.3564318 -0.0077456419 8966.1115 + 200 0.2 -2628.1941 -2718.7472 0.18493 -1460.8709 -2.6203861 -0.0078079511 9039.8445 + 210 0.21 -2836.1527 -4022.5749 0.18493 -1707.0994 -2.828074 -0.0080787109 8743.4799 + 220 0.22 -3100.9732 1624.4001 0.18493 -1965.972 -3.0927333 -0.0082398276 8789.5409 + 230 0.23 -3370.6913 3070.9084 0.18493 -2243.5466 -3.3625557 -0.0081356056 8728.6996 + 240 0.24 -3602.4909 -1735.2825 0.18493 -2501.9426 -3.5942404 -0.0082504747 8522.735 + 250 0.25 -3857.3489 -2511.3956 0.18493 -2742.6866 -3.8489787 -0.0083702484 8632.0352 + 260 0.26 -4074.8199 -2326.8585 0.18493 -2978.0184 -4.0662712 -0.0085487139 8493.7195 + 270 0.27 -4215.6482 473.11218 0.18493 -3199.9538 -4.2069996 -0.0086486808 7865.6201 + 280 0.28 -4377.3473 -1850.0738 0.18493 -3408.2314 -4.368534 -0.0088133589 7504.9123 + 290 0.29 -4535.6642 -2083.5888 0.18493 -3600.9914 -4.5267884 -0.0088757925 7238.1817 + 300 0.3 -4718.0729 882.66946 0.18493 -3786.8652 -4.7093025 -0.008770345 7211.3475 + 310 0.31 -4880.3655 817.82157 0.18493 -3969.3405 -4.8714715 -0.0088940655 7055.0517 + 320 0.32 -4933.6562 -1094.978 0.18493 -4130.823 -4.9246965 -0.0089596459 6217.2048 + 330 0.33 -5061.3213 -268.61359 0.18493 -4269.7685 -5.0522618 -0.0090594545 6129.8489 + 340 0.34 -5176.3513 -1537.5534 0.18493 -4400.3453 -5.1671457 -0.0092056062 6009.4536 + 350 0.35 -5283.9957 -1339.04 0.18493 -4523.9189 -5.2747842 -0.009211477 5886.0957 + 360 0.36 -5350.9893 1996.8109 0.18493 -4641.944 -5.341861 -0.0091282094 5490.9034 + 370 0.37 -5412.3608 57.954227 0.18493 -4750.0619 -5.4032943 -0.0090665534 5128.8963 + 380 0.38 -5484.5551 2167.9835 0.18493 -4845.7867 -5.4754679 -0.0090872114 4946.6743 + 390 0.39 -5542.3904 -503.58325 0.18493 -4932.9381 -5.5331485 -0.0092419018 4719.648 + 400 0.4 -5602.9693 -2030.2886 0.18493 -5009.4029 -5.593625 -0.0093443079 4596.6259 + 410 0.41 -5677.8083 71.960087 0.18493 -5081.6393 -5.6683398 -0.0094685032 4616.7808 + 420 0.42 -5738.5801 974.10458 0.18493 -5151.6613 -5.7290267 -0.0095534249 4545.1463 + 430 0.43 -5769.2898 299.81162 0.18493 -5216.2361 -5.7597547 -0.0095351226 4282.8922 + 440 0.44 -5809.1708 465.95162 0.18493 -5273.5878 -5.7995775 -0.0095932998 4147.5975 + 450 0.45 -5852.9472 57.326979 0.18493 -5325.7106 -5.8433004 -0.0096467857 4082.9622 + 460 0.46 -5907.6597 682.93706 0.18493 -5374.2257 -5.8979408 -0.0097188622 4130.9557 + 470 0.47 -5941.4434 -618.62936 0.18493 -5418.8665 -5.9317298 -0.0097135671 4046.8778 + 480 0.48 -5957.9976 -416.5896 0.18493 -5458.6044 -5.9483591 -0.0096384535 3867.3411 + 490 0.49 -5979.6344 1385.12 0.18493 -5492.2506 -5.9700417 -0.0095926883 3774.3393 + 500 0.5 -6024.6758 -9.5652415 0.18493 -5522.3748 -6.0151005 -0.0095753122 3889.8595 + 510 0.51 -6026.0478 -1080.7173 0.18493 -5546.7752 -6.0163511 -0.0096966662 3711.5256 + 520 0.52 -6068.8034 -643.46776 0.18493 -5567.3984 -6.0591415 -0.0096618327 3882.9204 + 530 0.53 -6075.992 2010.2618 0.18493 -5583.54 -6.066495 -0.0094969682 3813.5881 + 540 0.54 -6079.9143 -885.88914 0.18493 -5594.9638 -6.0704021 -0.0095122311 3755.4964 + 550 0.55 -6097.3067 -1171.8104 0.18493 -5600.7043 -6.0876578 -0.0096488707 3845.7292 + 560 0.56 -6117.0227 627.88359 0.18493 -5600.3503 -6.1073753 -0.009647382 4001.1525 + 570 0.57 -6116.9782 1022.7137 0.18493 -5595.5349 -6.1072122 -0.0097660226 4038.0989 + 580 0.58 -6104.8438 586.99369 0.18493 -5585.7283 -6.0950003 -0.0098435498 4020.0726 + 590 0.59 -6125.598 676.67444 0.18493 -5570.8412 -6.115679 -0.0099189684 4296.0812 + 600 0.6 -6122.5635 330.50198 0.18493 -5550.8304 -6.1125554 -0.010008085 4427.547 + 610 0.61 -6090.3944 -1652.5027 0.18493 -5527.5632 -6.080305 -0.010089423 4358.6103 + 620 0.62 -6098.1907 -786.82351 0.18493 -5500.2705 -6.0880437 -0.010147009 4630.3422 + 630 0.63 -6075.0467 -1313.1815 0.18493 -5468.0898 -6.0647788 -0.010267888 4700.3236 + 640 0.64 -6064.9995 956.38812 0.18493 -5433.2543 -6.0546543 -0.010345133 4892.2857 + 650 0.65 -6088.4791 -742.68529 0.18493 -5397.0203 -6.078031 -0.010448027 5354.7127 + 660 0.66 -6042.7568 -141.98203 0.18493 -5361.0033 -6.0321205 -0.010636322 5279.5543 + 670 0.67 -6036.3033 1653.0956 0.18493 -5327.3039 -6.0256081 -0.010695208 5490.5488 + 680 0.68 -6017.42 -1452.7402 0.18493 -5293.2338 -6.0064175 -0.011002505 5608.1563 + 690 0.69 -5955.1575 215.6232 0.18493 -5261.3872 -5.9439668 -0.011190758 5372.6134 + 700 0.7 -5975.0055 -741.27382 0.18493 -5229.1283 -5.963716 -0.011289528 5776.1333 + 710 0.71 -5987.7863 -562.99679 0.18493 -5198.2353 -5.9763168 -0.011469527 6114.3469 + 720 0.72 -5940.3632 -1627.0137 0.18493 -5168.682 -5.9286438 -0.011719374 5975.9613 + 730 0.73 -5934.8989 -1041.7603 0.18493 -5141.626 -5.9231362 -0.011762772 6143.1698 + 740 0.74 -5950.037 4094.0388 0.18493 -5117.8607 -5.9382783 -0.011758697 6444.4402 + 750 0.75 -5883.3455 1214.5891 0.18493 -5096.183 -5.871255 -0.012090503 6095.8499 + 760 0.76 -5888.6229 -1422.3903 0.18493 -5077.5998 -5.8763074 -0.012315554 6280.6283 + 770 0.77 -5894.7303 1674.6972 0.18493 -5060.2667 -5.8824244 -0.012305977 6462.1534 + 780 0.78 -5896.6263 -346.74886 0.18493 -5045.5139 -5.8842953 -0.012331074 6591.0834 + 790 0.79 -5871.3295 1112.0246 0.18493 -5034.9971 -5.8589147 -0.012414823 6476.6256 + 800 0.8 -5845.8627 678.3318 0.18493 -5025.1002 -5.8333382 -0.012524474 6356.0511 + 810 0.81 -5828.4266 -548.60001 0.18493 -5015.2039 -5.8158213 -0.012605321 6297.6624 + 820 0.82 -5853.214 -491.22619 0.18493 -5003.416 -5.8407273 -0.012486608 6580.9039 + 830 0.83 -5869.0759 439.56721 0.18493 -4990.5625 -5.8564992 -0.012576678 6803.2784 + 840 0.84 -5865.1166 -99.478523 0.18493 -4978.8202 -5.8523858 -0.012730825 6863.5511 + 850 0.85 -5855.2419 -732.55874 0.18493 -4967.3792 -5.84249 -0.012751874 6875.6802 + 860 0.86 -5866.1013 921.65497 0.18493 -4957.1555 -5.8532203 -0.012880963 7038.9492 + 870 0.87 -5864.0326 1705.8786 0.18493 -4947.683 -5.8510565 -0.012976114 7096.2854 + 880 0.88 -5815.8591 759.99567 0.18493 -4938.5735 -5.8027576 -0.013101457 6793.77 + 890 0.89 -5832.8968 -509.98486 0.18493 -4928.2034 -5.819886 -0.013010787 7006.0183 + 900 0.9 -5840.2215 940.2682 0.18493 -4914.6206 -5.8271597 -0.013061705 7167.9278 + 910 0.91 -5814.3807 -1222.9944 0.18493 -4899.2274 -5.801348 -0.013032692 7087.0205 + 920 0.92 -5799.0309 -583.22898 0.18493 -4882.1693 -5.7857635 -0.013267464 7100.2505 + 930 0.93 -5804.1259 -143.75436 0.18493 -4862.3717 -5.7906866 -0.013439334 7293.0209 + 940 0.94 -5799.4164 121.27216 0.18493 -4840.561 -5.7856352 -0.01378125 7425.4539 + 950 0.95 -5781.9344 858.96792 0.18493 -4817.8263 -5.7680739 -0.013860503 7466.1309 + 960 0.96 -5773.5123 -590.79699 0.18493 -4794.2228 -5.7598081 -0.013704216 7583.6967 + 970 0.97 -5788.1056 1438.5817 0.18493 -4770.2505 -5.7743365 -0.013769191 7882.3525 + 980 0.98 -5777.3848 1358.3372 0.18493 -4744.4946 -5.7632772 -0.014107597 7998.7847 + 990 0.99 -5759.8854 659.65953 0.18493 -4721.466 -5.7458533 -0.014032133 8041.6037 + 1000 1 -5762.1992 1429.2926 0.18493 -4700.3872 -5.7480845 -0.014114688 8222.7581 +Loop time of 34.9571 on 1 procs for 1000 steps with 1000 atoms + +Performance: 2.472 ns/day, 9.710 hours/ns, 28.606 timesteps/s, 28.606 katom-step/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 34.836 | 34.836 | 34.836 | 0.0 | 99.65 +Neigh | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.29 +Comm | 0.0068922 | 0.0068922 | 0.0068922 | 0.0 | 0.02 +Output | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.01 +Modify | 0.0089558 | 0.0089558 | 0.0089558 | 0.0 | 0.03 +Other | | 0.002429 | | | 0.01 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2119 ave 2119 max 2119 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24647 ave 24647 max 24647 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14952 ave 14952 max 14952 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24647 +Ave neighs/atom = 24.647 +Neighbor list builds = 73 +Dangerous builds = 0 + +Total wall time: 0:00:35 diff --git a/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang b/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang new file mode 100644 index 0000000000..8fdd6404b5 --- /dev/null +++ b/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang @@ -0,0 +1,207 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-124-gb4a6be2623) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * dispersion/d3 C + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair dispersion/d3 + +# calculate the e/atom for each pair style individually +variable Upace equal c_c1/atoms +variable Ud3 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200 8000 0.05 +thermo_style custom step time pe press density etotal v_Upace v_Ud3 temp +thermo 10 +run 1000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair dispersion/d3, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.225 | 4.225 | 4.225 Mbytes + Step Time PotEng Press Density TotEng v_Upace v_Ud3 Temp + 0 0 -269.22784 -10163.81 0.18493 -243.40166 -0.2577066 -0.011521241 200 + 10 0.01 -268.91964 -10127.847 0.18493 -243.27102 -0.25738458 -0.011535063 198.62494 + 20 0.02 -268.05119 -10021.494 0.18493 -242.5888 -0.25647533 -0.011575864 197.18284 + 30 0.03 -266.79002 -9857.2901 0.18493 -241.57047 -0.25514731 -0.011642708 195.30224 + 40 0.04 -265.45358 -9649.9442 0.18493 -240.56451 -0.25371725 -0.011736332 192.743 + 50 0.05 -264.54017 -9399.8893 0.18493 -239.28691 -0.25268225 -0.011857921 195.56328 + 60 0.06 -264.84455 -9107.3451 0.18493 -237.76286 -0.25283226 -0.012012287 209.72282 + 70 0.07 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7980.2627 +Loop time of 49.5358 on 1 procs for 1000 steps with 1000 atoms + +Performance: 1.744 ns/day, 13.760 hours/ns, 20.187 timesteps/s, 20.187 katom-step/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 49.328 | 49.328 | 49.328 | 0.0 | 99.58 +Neigh | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.37 +Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 0.02 +Output | 0.0021156 | 0.0021156 | 0.0021156 | 0.0 | 0.00 +Modify | 0.0081661 | 0.0081661 | 0.0081661 | 0.0 | 0.02 +Other | | 0.002316 | | | 0.00 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4433 ave 4433 max 4433 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 113113 ave 113113 max 113113 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15148 ave 15148 max 15148 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 113113 +Ave neighs/atom = 113.113 +Neighbor list builds = 72 +Dangerous builds = 0 + +Total wall time: 0:00:49 diff --git a/examples/PACKAGES/dispersion/potential_files/c_ace.yace b/examples/PACKAGES/dispersion/potential_files/c_ace.yace new file mode 100644 index 0000000000..51c00eaa7e --- /dev/null +++ b/examples/PACKAGES/dispersion/potential_files/c_ace.yace @@ -0,0 +1,484 @@ +elements: [C] +E0: [0] +deltaSplineBins: 0.001 +embeddings: + 0: {ndensity: 2, FS_parameters: [1, 1, 1, 0.5], npoti: FinnisSinclairShiftedScaled, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 6, lmax: 6, nradbasemax: 20, radbasename: ChebExpCos, radparameters: [5.25], radcoefficients: [[[-0.0041203432560571792, -0.064593121529619893, 0.17582379121718966, 0.6739179112611895, 0.56851987465018261, -0.25019624063914025, -0.48140703633327014, -0.11958789728030561, 0.14211221178069974, 0.25761450203102332, -0.12875117979087, -0.18674000350793851, 0.29989009726500693, -0.025104058134365399, -0.16025666035057917, 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From 78aee50de8ba191bfb64859a35ee7dd437599172 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 20 Dec 2024 18:49:55 -0500 Subject: [PATCH 32/51] small cosmetic changes, simplify d2/d3 examples, and create consistent logs --- doc/src/pair_dispersion_d3.rst | 4 +- examples/PACKAGES/dispersion/README | 1 - examples/PACKAGES/dispersion/in.d2 | 18 +- examples/PACKAGES/dispersion/in.d3 | 18 +- .../dispersion/log.19Nov2024.d2.AppleClang | 212 ------------------ .../dispersion/log.19Nov2024.d3.AppleClang | 207 ----------------- .../dispersion/log.20Dec2024.d2.g++.1 | 122 ++++++++++ .../dispersion/log.20Dec2024.d2.g++.4 | 122 ++++++++++ .../dispersion/log.20Dec2024.d3.g++.1 | 117 ++++++++++ .../dispersion/log.20Dec2024.d3.g++.4 | 117 ++++++++++ 10 files changed, 498 insertions(+), 440 deletions(-) delete mode 100644 examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang delete mode 100644 examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang create mode 100644 examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.1 create mode 100644 examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.4 create mode 100644 examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.1 create mode 100644 examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.4 diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index 071271f717..9c8726b2a1 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -30,8 +30,8 @@ Description Style *dispersion/d3* computes the dispersion energy-correction used in the DFT-D3 method of Grimme :ref:`(Grimme1) `. It would -typically be used with a machine learning potential that was trained -with results from plain DFT calculations without the dispersion +typically be used with a machine learning (ML) potential that was +trained with results from plain DFT calculations without the dispersion correction through pair_style hybrid/overlay. ML potentials are often combined *a posteriori* with dispersion energy-correction schemes (see *e.g.* :ref:`(Qamar) ` and :ref:`(Batatia) `). diff --git a/examples/PACKAGES/dispersion/README b/examples/PACKAGES/dispersion/README index e9bda4ef2a..822713f1c1 100644 --- a/examples/PACKAGES/dispersion/README +++ b/examples/PACKAGES/dispersion/README @@ -4,4 +4,3 @@ These examples show how to combine a short-ranged ML potential with a dispersion - D2 (a pure two-body potential, here tabulated) - D3 (a many-body potential, implemented in LAMMPS). -We perform an artificially-accelerated melting of a simple cubic carbon crystal. diff --git a/examples/PACKAGES/dispersion/in.d2 b/examples/PACKAGES/dispersion/in.d2 index e88dedf730..f2652a9af4 100644 --- a/examples/PACKAGES/dispersion/in.d2 +++ b/examples/PACKAGES/dispersion/in.d2 @@ -1,23 +1,23 @@ -atom_style atomic +atom_style atomic units metal -boundary p p p -atom_modify sort 0 0.0 +boundary p p p +atom_modify sort 0 0.0 lattice sc 1.0 region box block 0 10 0 10 0 10 create_box 1 box create_atoms 1 region box -variable l equal 47.6 +variable l equal 47.6 change_box all x final 0 $l y final 0 $l z final 0 $l remap region world block INF INF INF INF INF INF ### interactions pair_style hybrid/overlay pace table linear 10000 -pair_coeff * * pace potential_files/c_ace.yace C +pair_coeff * * pace potential_files/c_ace.yace C pair_coeff * * table potential_files/d2.table D2 9.0 -mass 1 12.011000 +mass 1 12.011000 velocity all create 200 1234 compute c1 all pair pace @@ -29,8 +29,8 @@ variable dUd2 equal c_c2/atoms ### run timestep 0.001 -fix 1 all nvt temp 200 8000 0.05 -thermo_style custom step time pe press density etotal v_dUpace v_dUd2 temp +fix 1 all nvt temp 200.0 200.0 0.01 +thermo_style custom step temp pe press etotal v_dUpace v_dUd2 thermo 10 -run 1000 +run 100 diff --git a/examples/PACKAGES/dispersion/in.d3 b/examples/PACKAGES/dispersion/in.d3 index d593ca9114..5e0bcd2587 100644 --- a/examples/PACKAGES/dispersion/in.d3 +++ b/examples/PACKAGES/dispersion/in.d3 @@ -1,23 +1,23 @@ -atom_style atomic +atom_style atomic units metal -boundary p p p -atom_modify sort 0 0.0 +boundary p p p +atom_modify sort 0 0.0 lattice sc 1.0 region box block 0 10 0 10 0 10 create_box 1 box create_atoms 1 region box -variable l equal 47.6 +variable l equal 47.6 change_box all x final 0 $l y final 0 $l z final 0 $l remap region world block INF INF INF INF INF INF ### interactions pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 -pair_coeff * * pace potential_files/c_ace.yace C +pair_coeff * * pace potential_files/c_ace.yace C pair_coeff * * dispersion/d3 C -mass 1 12.011000 +mass 1 12.011000 velocity all create 200 1234 compute c1 all pair pace @@ -29,8 +29,8 @@ variable Ud3 equal c_c2/atoms ### run timestep 0.001 -fix 1 all nvt temp 200 8000 0.05 -thermo_style custom step time pe press density etotal v_Upace v_Ud3 temp +fix 1 all nvt temp 200.0 200.0 0.01 +thermo_style custom step temp pe press etotal v_Upace v_Ud3 thermo 10 -run 1000 +run 100 diff --git a/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang b/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang deleted file mode 100644 index 3591d53589..0000000000 --- a/examples/PACKAGES/dispersion/log.19Nov2024.d2.AppleClang +++ /dev/null @@ -1,212 +0,0 @@ -LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-124-gb4a6be2623) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) - using 1 OpenMP thread(s) per MPI task -atom_style atomic -units metal -boundary p p p -atom_modify sort 0 0.0 - -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region box block 0 10 0 10 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region box -Created 1000 atoms - using lattice units in orthogonal box = (0 0 0) to (10 10 10) - create_atoms CPU = 0.000 seconds - -variable l equal 47.6 -change_box all x final 0 $l y final 0 $l z final 0 $l remap -change_box all x final 0 47.6 y final 0 $l z final 0 $l remap -change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap -change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap -Changing box ... - orthogonal box = (0 0 0) to (47.6 10 10) - orthogonal box = (0 0 0) to (47.6 47.6 10) - orthogonal box = (0 0 0) to (47.6 47.6 47.6) -region world block INF INF INF INF INF INF - -### interactions -pair_style hybrid/overlay pace table linear 10000 -ACE version: 2023.11.25 -Recursive evaluator is used -pair_coeff * * pace potential_files/c_ace.yace C -Loading potential_files/c_ace.yace -Total number of basis functions - C: 20 (r=1) 455 (r>1) -Mapping LAMMPS atom type #1(C) -> ACE species type #0 -pair_coeff * * table potential_files/d2.table D2 9.0 -Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16 -WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr. -WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) -WARNING: 2386 of 20000 distance values in table 1e-06 with relative error -WARNING: over D2 to re-computed values (src/pair_table.cpp:474) - -mass 1 12.011000 -velocity all create 200 1234 - -compute c1 all pair pace -compute c2 all pair table - -# calculate the e/atom for each pair style individually -variable dUpace equal c_c1/atoms -variable dUd2 equal c_c2/atoms - -### run -timestep 0.001 -fix 1 all nvt temp 200 8000 0.05 -thermo_style custom step time pe press density etotal v_dUpace v_dUd2 temp -thermo 10 -run 1000 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11 - ghost atom cutoff = 11 - binsize = 5.5, bins = 9 9 9 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair pace, perpetual - attributes: full, newton on, cut 7.5 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair table, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.735 | 3.735 | 3.735 Mbytes - Step Time PotEng Press Density TotEng v_dUpace v_dUd2 Temp - 0 0 -262.26589 -9971.6713 0.18493 -236.43971 -0.2577066 -0.0045592958 200 - 10 0.01 -261.95135 -9935.7706 0.18493 -236.30907 -0.2573846 -0.0045667539 198.57595 - 20 0.02 -261.06474 -9829.6856 0.18493 -235.62735 -0.25647567 -0.0045890732 196.98928 - 30 0.03 -259.77497 -9666.145 0.18493 -234.61161 -0.25514862 -0.0046263524 194.86706 - 40 0.04 -258.39801 -9460.0072 0.18493 -233.60912 -0.25371931 -0.0046787005 191.96713 - 50 0.05 -257.42829 -9211.9223 0.18493 -232.33835 -0.25268005 -0.00474824 194.29852 - 60 0.06 -257.64576 -8921.8851 0.18493 -230.82671 -0.25280708 -0.0048386744 207.68885 - 70 0.07 -260.19291 -8670.2037 0.18493 -229.01696 -0.25523515 -0.0049577577 241.42904 - 80 0.08 -267.07185 -8527.7285 0.18493 -226.69446 -0.26194291 -0.0051289385 312.68573 - 90 0.09 -283.47858 -8570.817 0.18493 -223.44732 -0.27806974 -0.0054088431 464.88695 - 100 0.1 -326.68391 -8824.0846 0.18493 -218.48165 -0.32089849 -0.005785424 837.92705 - 110 0.11 -448.97353 -8252.1979 0.18493 -212.28931 -0.44287582 -0.0060977064 1832.9017 - 120 0.12 -650.7035 -5534.1655 0.18493 -223.5567 -0.64441185 -0.0062916514 3307.8593 - 130 0.13 -933.81125 -4704.2854 0.18493 -286.56971 -0.92739847 -0.0064127776 5012.2907 - 140 0.14 -1171.2517 -2968.8933 0.18493 -385.87385 -1.1646965 -0.0065552112 6082.0294 - 150 0.15 -1350.8792 -3465.5935 0.18493 -519.52739 -1.3439344 -0.00694486 6438.0557 - 160 0.16 -1496.2871 -6052.929 0.18493 -663.03127 -1.4888724 -0.0074146152 6452.8001 - 170 0.17 -1625.3638 -4723.6011 0.18493 -807.89715 -1.6177834 -0.0075803815 6330.5274 - 180 0.18 -1993.5565 -6304.6744 0.18493 -981.34811 -1.9859788 -0.0075776623 7838.6235 - 190 0.19 -2364.1774 531.53194 0.18493 -1206.3755 -2.3564318 -0.0077456419 8966.1115 - 200 0.2 -2628.1941 -2718.7472 0.18493 -1460.8709 -2.6203861 -0.0078079511 9039.8445 - 210 0.21 -2836.1527 -4022.5749 0.18493 -1707.0994 -2.828074 -0.0080787109 8743.4799 - 220 0.22 -3100.9732 1624.4001 0.18493 -1965.972 -3.0927333 -0.0082398276 8789.5409 - 230 0.23 -3370.6913 3070.9084 0.18493 -2243.5466 -3.3625557 -0.0081356056 8728.6996 - 240 0.24 -3602.4909 -1735.2825 0.18493 -2501.9426 -3.5942404 -0.0082504747 8522.735 - 250 0.25 -3857.3489 -2511.3956 0.18493 -2742.6866 -3.8489787 -0.0083702484 8632.0352 - 260 0.26 -4074.8199 -2326.8585 0.18493 -2978.0184 -4.0662712 -0.0085487139 8493.7195 - 270 0.27 -4215.6482 473.11218 0.18493 -3199.9538 -4.2069996 -0.0086486808 7865.6201 - 280 0.28 -4377.3473 -1850.0738 0.18493 -3408.2314 -4.368534 -0.0088133589 7504.9123 - 290 0.29 -4535.6642 -2083.5888 0.18493 -3600.9914 -4.5267884 -0.0088757925 7238.1817 - 300 0.3 -4718.0729 882.66946 0.18493 -3786.8652 -4.7093025 -0.008770345 7211.3475 - 310 0.31 -4880.3655 817.82157 0.18493 -3969.3405 -4.8714715 -0.0088940655 7055.0517 - 320 0.32 -4933.6562 -1094.978 0.18493 -4130.823 -4.9246965 -0.0089596459 6217.2048 - 330 0.33 -5061.3213 -268.61359 0.18493 -4269.7685 -5.0522618 -0.0090594545 6129.8489 - 340 0.34 -5176.3513 -1537.5534 0.18493 -4400.3453 -5.1671457 -0.0092056062 6009.4536 - 350 0.35 -5283.9957 -1339.04 0.18493 -4523.9189 -5.2747842 -0.009211477 5886.0957 - 360 0.36 -5350.9893 1996.8109 0.18493 -4641.944 -5.341861 -0.0091282094 5490.9034 - 370 0.37 -5412.3608 57.954227 0.18493 -4750.0619 -5.4032943 -0.0090665534 5128.8963 - 380 0.38 -5484.5551 2167.9835 0.18493 -4845.7867 -5.4754679 -0.0090872114 4946.6743 - 390 0.39 -5542.3904 -503.58325 0.18493 -4932.9381 -5.5331485 -0.0092419018 4719.648 - 400 0.4 -5602.9693 -2030.2886 0.18493 -5009.4029 -5.593625 -0.0093443079 4596.6259 - 410 0.41 -5677.8083 71.960087 0.18493 -5081.6393 -5.6683398 -0.0094685032 4616.7808 - 420 0.42 -5738.5801 974.10458 0.18493 -5151.6613 -5.7290267 -0.0095534249 4545.1463 - 430 0.43 -5769.2898 299.81162 0.18493 -5216.2361 -5.7597547 -0.0095351226 4282.8922 - 440 0.44 -5809.1708 465.95162 0.18493 -5273.5878 -5.7995775 -0.0095932998 4147.5975 - 450 0.45 -5852.9472 57.326979 0.18493 -5325.7106 -5.8433004 -0.0096467857 4082.9622 - 460 0.46 -5907.6597 682.93706 0.18493 -5374.2257 -5.8979408 -0.0097188622 4130.9557 - 470 0.47 -5941.4434 -618.62936 0.18493 -5418.8665 -5.9317298 -0.0097135671 4046.8778 - 480 0.48 -5957.9976 -416.5896 0.18493 -5458.6044 -5.9483591 -0.0096384535 3867.3411 - 490 0.49 -5979.6344 1385.12 0.18493 -5492.2506 -5.9700417 -0.0095926883 3774.3393 - 500 0.5 -6024.6758 -9.5652415 0.18493 -5522.3748 -6.0151005 -0.0095753122 3889.8595 - 510 0.51 -6026.0478 -1080.7173 0.18493 -5546.7752 -6.0163511 -0.0096966662 3711.5256 - 520 0.52 -6068.8034 -643.46776 0.18493 -5567.3984 -6.0591415 -0.0096618327 3882.9204 - 530 0.53 -6075.992 2010.2618 0.18493 -5583.54 -6.066495 -0.0094969682 3813.5881 - 540 0.54 -6079.9143 -885.88914 0.18493 -5594.9638 -6.0704021 -0.0095122311 3755.4964 - 550 0.55 -6097.3067 -1171.8104 0.18493 -5600.7043 -6.0876578 -0.0096488707 3845.7292 - 560 0.56 -6117.0227 627.88359 0.18493 -5600.3503 -6.1073753 -0.009647382 4001.1525 - 570 0.57 -6116.9782 1022.7137 0.18493 -5595.5349 -6.1072122 -0.0097660226 4038.0989 - 580 0.58 -6104.8438 586.99369 0.18493 -5585.7283 -6.0950003 -0.0098435498 4020.0726 - 590 0.59 -6125.598 676.67444 0.18493 -5570.8412 -6.115679 -0.0099189684 4296.0812 - 600 0.6 -6122.5635 330.50198 0.18493 -5550.8304 -6.1125554 -0.010008085 4427.547 - 610 0.61 -6090.3944 -1652.5027 0.18493 -5527.5632 -6.080305 -0.010089423 4358.6103 - 620 0.62 -6098.1907 -786.82351 0.18493 -5500.2705 -6.0880437 -0.010147009 4630.3422 - 630 0.63 -6075.0467 -1313.1815 0.18493 -5468.0898 -6.0647788 -0.010267888 4700.3236 - 640 0.64 -6064.9995 956.38812 0.18493 -5433.2543 -6.0546543 -0.010345133 4892.2857 - 650 0.65 -6088.4791 -742.68529 0.18493 -5397.0203 -6.078031 -0.010448027 5354.7127 - 660 0.66 -6042.7568 -141.98203 0.18493 -5361.0033 -6.0321205 -0.010636322 5279.5543 - 670 0.67 -6036.3033 1653.0956 0.18493 -5327.3039 -6.0256081 -0.010695208 5490.5488 - 680 0.68 -6017.42 -1452.7402 0.18493 -5293.2338 -6.0064175 -0.011002505 5608.1563 - 690 0.69 -5955.1575 215.6232 0.18493 -5261.3872 -5.9439668 -0.011190758 5372.6134 - 700 0.7 -5975.0055 -741.27382 0.18493 -5229.1283 -5.963716 -0.011289528 5776.1333 - 710 0.71 -5987.7863 -562.99679 0.18493 -5198.2353 -5.9763168 -0.011469527 6114.3469 - 720 0.72 -5940.3632 -1627.0137 0.18493 -5168.682 -5.9286438 -0.011719374 5975.9613 - 730 0.73 -5934.8989 -1041.7603 0.18493 -5141.626 -5.9231362 -0.011762772 6143.1698 - 740 0.74 -5950.037 4094.0388 0.18493 -5117.8607 -5.9382783 -0.011758697 6444.4402 - 750 0.75 -5883.3455 1214.5891 0.18493 -5096.183 -5.871255 -0.012090503 6095.8499 - 760 0.76 -5888.6229 -1422.3903 0.18493 -5077.5998 -5.8763074 -0.012315554 6280.6283 - 770 0.77 -5894.7303 1674.6972 0.18493 -5060.2667 -5.8824244 -0.012305977 6462.1534 - 780 0.78 -5896.6263 -346.74886 0.18493 -5045.5139 -5.8842953 -0.012331074 6591.0834 - 790 0.79 -5871.3295 1112.0246 0.18493 -5034.9971 -5.8589147 -0.012414823 6476.6256 - 800 0.8 -5845.8627 678.3318 0.18493 -5025.1002 -5.8333382 -0.012524474 6356.0511 - 810 0.81 -5828.4266 -548.60001 0.18493 -5015.2039 -5.8158213 -0.012605321 6297.6624 - 820 0.82 -5853.214 -491.22619 0.18493 -5003.416 -5.8407273 -0.012486608 6580.9039 - 830 0.83 -5869.0759 439.56721 0.18493 -4990.5625 -5.8564992 -0.012576678 6803.2784 - 840 0.84 -5865.1166 -99.478523 0.18493 -4978.8202 -5.8523858 -0.012730825 6863.5511 - 850 0.85 -5855.2419 -732.55874 0.18493 -4967.3792 -5.84249 -0.012751874 6875.6802 - 860 0.86 -5866.1013 921.65497 0.18493 -4957.1555 -5.8532203 -0.012880963 7038.9492 - 870 0.87 -5864.0326 1705.8786 0.18493 -4947.683 -5.8510565 -0.012976114 7096.2854 - 880 0.88 -5815.8591 759.99567 0.18493 -4938.5735 -5.8027576 -0.013101457 6793.77 - 890 0.89 -5832.8968 -509.98486 0.18493 -4928.2034 -5.819886 -0.013010787 7006.0183 - 900 0.9 -5840.2215 940.2682 0.18493 -4914.6206 -5.8271597 -0.013061705 7167.9278 - 910 0.91 -5814.3807 -1222.9944 0.18493 -4899.2274 -5.801348 -0.013032692 7087.0205 - 920 0.92 -5799.0309 -583.22898 0.18493 -4882.1693 -5.7857635 -0.013267464 7100.2505 - 930 0.93 -5804.1259 -143.75436 0.18493 -4862.3717 -5.7906866 -0.013439334 7293.0209 - 940 0.94 -5799.4164 121.27216 0.18493 -4840.561 -5.7856352 -0.01378125 7425.4539 - 950 0.95 -5781.9344 858.96792 0.18493 -4817.8263 -5.7680739 -0.013860503 7466.1309 - 960 0.96 -5773.5123 -590.79699 0.18493 -4794.2228 -5.7598081 -0.013704216 7583.6967 - 970 0.97 -5788.1056 1438.5817 0.18493 -4770.2505 -5.7743365 -0.013769191 7882.3525 - 980 0.98 -5777.3848 1358.3372 0.18493 -4744.4946 -5.7632772 -0.014107597 7998.7847 - 990 0.99 -5759.8854 659.65953 0.18493 -4721.466 -5.7458533 -0.014032133 8041.6037 - 1000 1 -5762.1992 1429.2926 0.18493 -4700.3872 -5.7480845 -0.014114688 8222.7581 -Loop time of 34.9571 on 1 procs for 1000 steps with 1000 atoms - -Performance: 2.472 ns/day, 9.710 hours/ns, 28.606 timesteps/s, 28.606 katom-step/s -98.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 34.836 | 34.836 | 34.836 | 0.0 | 99.65 -Neigh | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.29 -Comm | 0.0068922 | 0.0068922 | 0.0068922 | 0.0 | 0.02 -Output | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.01 -Modify | 0.0089558 | 0.0089558 | 0.0089558 | 0.0 | 0.03 -Other | | 0.002429 | | | 0.01 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2119 ave 2119 max 2119 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24647 ave 24647 max 24647 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 14952 ave 14952 max 14952 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 24647 -Ave neighs/atom = 24.647 -Neighbor list builds = 73 -Dangerous builds = 0 - -Total wall time: 0:00:35 diff --git a/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang b/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang deleted file mode 100644 index 8fdd6404b5..0000000000 --- a/examples/PACKAGES/dispersion/log.19Nov2024.d3.AppleClang +++ /dev/null @@ -1,207 +0,0 @@ -LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-124-gb4a6be2623) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) - using 1 OpenMP thread(s) per MPI task -atom_style atomic -units metal -boundary p p p -atom_modify sort 0 0.0 - -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region box block 0 10 0 10 0 10 -create_box 1 box -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 1 by 1 MPI processor grid -create_atoms 1 region box -Created 1000 atoms - using lattice units in orthogonal box = (0 0 0) to (10 10 10) - create_atoms CPU = 0.000 seconds - -variable l equal 47.6 -change_box all x final 0 $l y final 0 $l z final 0 $l remap -change_box all x final 0 47.6 y final 0 $l z final 0 $l remap -change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap -change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap -Changing box ... - orthogonal box = (0 0 0) to (47.6 10 10) - orthogonal box = (0 0 0) to (47.6 47.6 10) - orthogonal box = (0 0 0) to (47.6 47.6 47.6) -region world block INF INF INF INF INF INF - -### interactions -pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 -ACE version: 2023.11.25 -Recursive evaluator is used -pair_coeff * * pace potential_files/c_ace.yace C -Loading potential_files/c_ace.yace -Total number of basis functions - C: 20 (r=1) 455 (r>1) -Mapping LAMMPS atom type #1(C) -> ACE species type #0 -pair_coeff * * dispersion/d3 C - -mass 1 12.011000 -velocity all create 200 1234 - -compute c1 all pair pace -compute c2 all pair dispersion/d3 - -# calculate the e/atom for each pair style individually -variable Upace equal c_c1/atoms -variable Ud3 equal c_c2/atoms - -### run -timestep 0.001 -fix 1 all nvt temp 200 8000 0.05 -thermo_style custom step time pe press density etotal v_Upace v_Ud3 temp -thermo 10 -run 1000 -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair pace, perpetual - attributes: full, newton on, cut 7.5 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair dispersion/d3, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.225 | 4.225 | 4.225 Mbytes - Step Time PotEng Press Density TotEng v_Upace v_Ud3 Temp - 0 0 -269.22784 -10163.81 0.18493 -243.40166 -0.2577066 -0.011521241 200 - 10 0.01 -268.91964 -10127.847 0.18493 -243.27102 -0.25738458 -0.011535063 198.62494 - 20 0.02 -268.05119 -10021.494 0.18493 -242.5888 -0.25647533 -0.011575864 197.18284 - 30 0.03 -266.79002 -9857.2901 0.18493 -241.57047 -0.25514731 -0.011642708 195.30224 - 40 0.04 -265.45358 -9649.9442 0.18493 -240.56451 -0.25371725 -0.011736332 192.743 - 50 0.05 -264.54017 -9399.8893 0.18493 -239.28691 -0.25268225 -0.011857921 195.56328 - 60 0.06 -264.84455 -9107.3451 0.18493 -237.76286 -0.25283226 -0.012012287 209.72282 - 70 0.07 -267.54089 -8854.1606 0.18493 -235.93446 -0.25532927 -0.012211616 244.7627 - 80 0.08 -274.69989 -8711.2474 0.18493 -233.58133 -0.26221917 -0.012480714 318.42543 - 90 0.09 -291.68522 -8756.6345 0.18493 -230.28474 -0.27882098 -0.012864244 475.4903 - 100 0.1 -336.53367 -9016.4269 0.18493 -225.24755 -0.32311293 -0.013420742 861.80867 - 110 0.11 -462.90616 -8357.1414 0.18493 -219.19569 -0.44877872 -0.014127434 1887.3136 - 120 0.12 -664.15468 -5565.4794 0.18493 -231.32848 -0.6492232 -0.014931481 3351.841 - 130 0.13 -951.27098 -4652.5905 0.18493 -296.51652 -0.93543038 -0.015840607 5070.4715 - 140 0.14 -1205.6849 -3059.3194 0.18493 -401.34104 -1.1889266 -0.016758343 6228.9038 - 150 0.15 -1368.2885 -3497.3843 0.18493 -536.7151 -1.3504708 -0.017817669 6439.7716 - 160 0.16 -1520.501 -6000.4048 0.18493 -684.00631 -1.5015432 -0.018957846 6477.8828 - 170 0.17 -1677.3308 -5214.7894 0.18493 -832.38224 -1.6573798 -0.019950977 6543.3498 - 180 0.18 -2036.1717 -6040.7531 0.18493 -1010.1766 -2.0151604 -0.021011265 7945.3889 - 190 0.19 -2426.025 -487.78008 0.18493 -1241.4345 -2.4041702 -0.021854823 9173.5651 - 200 0.2 -2649.652 -2086.9328 0.18493 -1497.0738 -2.6266612 -0.022990776 8925.6586 - 210 0.21 -2905.7206 -4044.8259 0.18493 -1752.1211 -2.8818676 -0.023853045 8933.5677 - 220 0.22 -3203.3911 288.82854 0.18493 -2015.2741 -3.1789474 -0.024443725 9200.8743 - 230 0.23 -3447.7955 1829.3253 0.18493 -2294.2011 -3.4229059 -0.024889587 8933.5277 - 240 0.24 -3649.3383 -844.48619 0.18493 -2554.8833 -3.6239948 -0.025343484 8475.5482 - 250 0.25 -3922.1756 -1174.8574 0.18493 -2804.68 -3.8967376 -0.025438016 8653.9761 - 260 0.26 -4102.7824 -939.91049 0.18493 -3042.8292 -4.0770147 -0.02576773 8208.3634 - 270 0.27 -4256.3052 -1049.3894 0.18493 -3264.1472 -4.2304066 -0.025898538 7683.3516 - 280 0.28 -4448.3259 413.88293 0.18493 -3468.6691 -4.4219661 -0.026359771 7586.5408 - 290 0.29 -4598.6994 -1514.3544 0.18493 -3664.9764 -4.5723737 -0.026325728 7230.8268 - 300 0.3 -4766.7768 -1227.1717 0.18493 -3847.0265 -4.7401544 -0.026622463 7122.6211 - 310 0.31 -4897.8433 -889.83589 0.18493 -4018.537 -4.8709081 -0.026935247 6809.4191 - 320 0.32 -5002.8382 -932.43967 0.18493 -4177.0644 -4.9756735 -0.027164737 6394.8594 - 330 0.33 -5136.2116 634.66692 0.18493 -4326.4989 -5.1090176 -0.027194004 6270.4807 - 340 0.34 -5275.1001 568.17936 0.18493 -4468.5857 -5.2477786 -0.027321502 6245.7125 - 350 0.35 -5357.0809 408.84517 0.18493 -4598.2143 -5.3296099 -0.027470942 5876.7239 - 360 0.36 -5419.0026 1796.4367 0.18493 -4716.1124 -5.3913649 -0.027637632 5443.2379 - 370 0.37 -5463.3559 -3068.041 0.18493 -4818.7605 -5.4355423 -0.027813594 4991.7992 - 380 0.38 -5580.6461 -304.67279 0.18493 -4912.0844 -5.5528568 -0.027789339 5177.3962 - 390 0.39 -5641.4967 148.18125 0.18493 -4999.847 -5.6136572 -0.027839476 4968.9867 - 400 0.4 -5665.4653 369.42211 0.18493 -5081.4437 -5.6374901 -0.027975159 4522.7106 - 410 0.41 -5727.4286 -1574.6321 0.18493 -5154.123 -5.6993182 -0.028110465 4439.7247 - 420 0.42 -5803.826 610.74413 0.18493 -5221.4478 -5.7756645 -0.028161516 4509.9843 - 430 0.43 -5850.4029 2172.9548 0.18493 -5286.4767 -5.8222074 -0.028195559 4367.0904 - 440 0.44 -5869.2916 -679.92811 0.18493 -5343.1567 -5.8411375 -0.028154024 4074.4308 - 450 0.45 -5912.3342 -577.02779 0.18493 -5394.3218 -5.8841456 -0.028188608 4011.5301 - 460 0.46 -5967.1367 850.99628 0.18493 -5441.6429 -5.9387568 -0.028379849 4069.466 - 470 0.47 -5993.0037 -1787.4629 0.18493 -5484.4184 -5.9644216 -0.028582147 3938.526 - 480 0.48 -6026.5187 -144.22806 0.18493 -5522.0869 -5.9978628 -0.028655951 3906.3609 - 490 0.49 -6058.3397 -45.646348 0.18493 -5555.5067 -6.0295665 -0.028773239 3893.98 - 500 0.5 -6094.053 764.47978 0.18493 -5584.5286 -6.0653038 -0.028749181 3945.7985 - 510 0.51 -6098.8878 906.01959 0.18493 -5610.4273 -6.070001 -0.028886805 3782.6771 - 520 0.52 -6080.1583 54.99003 0.18493 -5630.1057 -6.0511675 -0.028990843 3485.2438 - 530 0.53 -6117.0422 -1673.4592 0.18493 -5643.3456 -6.0880145 -0.029027675 3668.3448 - 540 0.54 -6151.4264 -524.82139 0.18493 -5651.1622 -6.1223536 -0.029072849 3874.0869 - 550 0.55 -6170.7654 1712.0999 0.18493 -5655.2802 -6.1417382 -0.029027209 3991.9593 - 560 0.56 -6166.8009 -477.56946 0.18493 -5653.6954 -6.1377583 -0.029042602 3973.5309 - 570 0.57 -6160.7091 -361.66608 0.18493 -5647.2641 -6.1315307 -0.029178391 3976.1597 - 580 0.58 -6173.9145 325.00145 0.18493 -5635.2676 -6.1445792 -0.029335346 4171.3251 - 590 0.59 -6167.1178 -80.037617 0.18493 -5618.4987 -6.1375514 -0.029566418 4248.5508 - 600 0.6 -6148.2177 916.0679 0.18493 -5596.6135 -6.118551 -0.029666683 4271.6675 - 610 0.61 -6125.7165 -1139.7588 0.18493 -5569.1718 -6.095964 -0.029752453 4309.927 - 620 0.62 -6142.796 308.70088 0.18493 -5536.1149 -6.112915 -0.029880966 4698.1874 - 630 0.63 -6129.9383 -47.803419 0.18493 -5500.3524 -6.1000374 -0.029900918 4875.5639 - 640 0.64 -6099.3919 -923.16834 0.18493 -5462.9283 -6.0694692 -0.029922646 4928.8258 - 650 0.65 -6084.579 -244.8304 0.18493 -5424.1831 -6.0544676 -0.03011135 5114.1586 - 660 0.66 -6066.472 465.56678 0.18493 -5385.1376 -6.0362355 -0.030236485 5276.3088 - 670 0.67 -6047.6719 2243.8323 0.18493 -5346.1225 -6.0173701 -0.030301802 5432.8556 - 680 0.68 -6022.6745 -1836.221 0.18493 -5310.102 -5.9922687 -0.030405809 5518.2188 - 690 0.69 -5978.8342 -1304.3184 0.18493 -5273.8837 -5.9482612 -0.030573058 5459.1937 - 700 0.7 -5991.2943 323.69703 0.18493 -5238.9272 -5.9606473 -0.030647003 5826.3913 - 710 0.71 -5986.361 1186.1641 0.18493 -5203.6284 -5.955542 -0.030819088 6061.545 - 720 0.72 -5954.192 1799.9381 0.18493 -5171.8208 -5.9232663 -0.030925694 6058.7458 - 730 0.73 -5916.014 -865.73853 0.18493 -5143.0037 -5.8848943 -0.031119775 5986.2542 - 740 0.74 -5910.7744 -68.556634 0.18493 -5116.9017 -5.8795688 -0.031205553 6147.8139 - 750 0.75 -5906.9676 1246.8702 0.18493 -5092.9874 -5.8757585 -0.031209094 6303.5288 - 760 0.76 -5906.4776 -1405.1682 0.18493 -5071.3811 -5.8751637 -0.031313926 6467.0548 - 770 0.77 -5905.3464 472.50467 0.18493 -5052.9549 -5.8738552 -0.031491229 6600.9884 - 780 0.78 -5924.2458 -921.98835 0.18493 -5037.7723 -5.8926544 -0.031591446 6864.9221 - 790 0.79 -5889.7281 732.94871 0.18493 -5028.07 -5.8578394 -0.031888732 6672.7498 - 800 0.8 -5867.9863 -1134.0193 0.18493 -5022.002 -5.8359232 -0.032063073 6551.3705 - 810 0.81 -5871.8994 -497.25772 0.18493 -5017.3082 -5.8399785 -0.031920926 6618.0234 - 820 0.82 -5856.2899 1604.2619 0.18493 -5013.7387 -5.8242906 -0.031999275 6524.7848 - 830 0.83 -5888.4995 56.403587 0.18493 -5009.9563 -5.8562217 -0.03227779 6803.5092 - 840 0.84 -5871.8315 -988.18571 0.18493 -5005.5991 -5.8393187 -0.032512823 6708.1738 - 850 0.85 -5882.2676 -283.23078 0.18493 -5001.9778 -5.8493059 -0.032961676 6817.0352 - 860 0.86 -5912.3952 1375.4443 0.18493 -4996.3864 -5.8794797 -0.032915526 7093.6467 - 870 0.87 -5903.9361 2796.9283 0.18493 -4991.8252 -5.870891 -0.033045076 7063.4607 - 880 0.88 -5861.8081 -908.29232 0.18493 -4987.1597 -5.8284887 -0.033319488 6773.3479 - 890 0.89 -5863.4157 -810.75451 0.18493 -4979.9225 -5.8299552 -0.033460475 6841.8425 - 900 0.9 -5884.9039 1572.2795 0.18493 -4969.4764 -5.8514328 -0.033471119 7089.145 - 910 0.91 -5833.544 13.186931 0.18493 -4955.7993 -5.799849 -0.033695039 6797.3258 - 920 0.92 -5817.465 -685.96605 0.18493 -4938.0488 -5.7839051 -0.033559888 6810.2703 - 930 0.93 -5839.4058 920.09219 0.18493 -4916.1996 -5.80616 -0.033245799 7149.3836 - 940 0.94 -5832.3164 1320.7198 0.18493 -4890.4343 -5.7993605 -0.032955909 7294.0108 - 950 0.95 -5810.697 878.78702 0.18493 -4861.7787 -5.7775761 -0.033120875 7348.5002 - 960 0.96 -5788.1088 -215.7805 0.18493 -4829.6714 -5.7551007 -0.033008172 7422.2166 - 970 0.97 -5781.4329 -339.90628 0.18493 -4796.3086 -5.7484812 -0.032951633 7628.8817 - 980 0.98 -5781.351 2087.8844 0.18493 -4761.7049 -5.7486537 -0.032697256 7896.2219 - 990 0.99 -5762.4416 -238.18485 0.18493 -4725.7458 -5.7296635 -0.032778098 8028.2559 - 1000 1 -5722.4631 -413.78218 0.18493 -4691.9647 -5.6896424 -0.032820679 7980.2627 -Loop time of 49.5358 on 1 procs for 1000 steps with 1000 atoms - -Performance: 1.744 ns/day, 13.760 hours/ns, 20.187 timesteps/s, 20.187 katom-step/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 49.328 | 49.328 | 49.328 | 0.0 | 99.58 -Neigh | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.37 -Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 0.02 -Output | 0.0021156 | 0.0021156 | 0.0021156 | 0.0 | 0.00 -Modify | 0.0081661 | 0.0081661 | 0.0081661 | 0.0 | 0.02 -Other | | 0.002316 | | | 0.00 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4433 ave 4433 max 4433 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 113113 ave 113113 max 113113 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15148 ave 15148 max 15148 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 113113 -Ave neighs/atom = 113.113 -Neighbor list builds = 72 -Dangerous builds = 0 - -Total wall time: 0:00:49 diff --git a/examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.1 b/examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.1 new file mode 100644 index 0000000000..b0d299b980 --- /dev/null +++ b/examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace table linear 10000 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * table potential_files/d2.table D2 9.0 +Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16 +WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +WARNING: 2386 of 20000 distance values in table 1e-06 with relative error +WARNING: over D2 to re-computed values (src/pair_table.cpp:474) + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair table + +# calculate the e/atom for each pair style individually +variable dUpace equal c_c1/atoms +variable dUd2 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200.0 200.0 0.01 +thermo_style custom step temp pe press etotal v_dUpace v_dUd2 +thermo 10 +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.735 | 3.735 | 3.735 Mbytes + Step Temp PotEng Press TotEng v_dUpace v_dUd2 + 0 200 -262.26589 -9971.6713 -236.43971 -0.2577066 -0.0045592958 + 10 198.01563 -261.95164 -9936.5218 -236.38171 -0.25738489 -0.004566747 + 20 199.80384 -261.06484 -9826.0969 -235.26399 -0.25647577 -0.0045890709 + 30 200.79867 -259.7549 -9655.8924 -233.82559 -0.25512792 -0.0046269853 + 40 194.7303 -258.36397 -9450.9508 -233.21827 -0.25368377 -0.004680203 + 50 197.08802 -257.40377 -9200.5727 -231.95362 -0.25265301 -0.0047507608 + 60 204.21755 -257.66495 -8919.2309 -231.29416 -0.25282305 -0.0048419012 + 70 216.81983 -260.19034 -8702.5441 -232.19221 -0.25523198 -0.0049583602 + 80 242.71952 -266.40641 -8617.9868 -235.06383 -0.26129243 -0.0051139831 + 90 294.45869 -279.46195 -8724.2954 -241.43824 -0.27411961 -0.0053423377 + 100 400.44323 -307.29577 -9070.6387 -255.58618 -0.30165815 -0.0056376175 +Loop time of 2.66184 on 1 procs for 100 steps with 1000 atoms + +Performance: 3.246 ns/day, 7.394 hours/ns, 37.568 timesteps/s, 37.568 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6584 | 2.6584 | 2.6584 | 0.0 | 99.87 +Neigh | 0.0012861 | 0.0012861 | 0.0012861 | 0.0 | 0.05 +Comm | 0.00064617 | 0.00064617 | 0.00064617 | 0.0 | 0.02 +Output | 0.00024173 | 0.00024173 | 0.00024173 | 0.0 | 0.01 +Modify | 0.00099328 | 0.00099328 | 0.00099328 | 0.0 | 0.04 +Other | | 0.0002431 | | | 0.01 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2375 ave 2375 max 2375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26027 ave 26027 max 26027 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 17736 ave 17736 max 17736 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26027 +Ave neighs/atom = 26.027 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.4 b/examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.4 new file mode 100644 index 0000000000..b5b4b10275 --- /dev/null +++ b/examples/PACKAGES/dispersion/log.20Dec2024.d2.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace table linear 10000 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * table potential_files/d2.table D2 9.0 +Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16 +WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr. +WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466) +WARNING: 2386 of 20000 distance values in table 1e-06 with relative error +WARNING: over D2 to re-computed values (src/pair_table.cpp:474) + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair table + +# calculate the e/atom for each pair style individually +variable dUpace equal c_c1/atoms +variable dUd2 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200.0 200.0 0.01 +thermo_style custom step temp pe press etotal v_dUpace v_dUd2 +thermo 10 +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 9 9 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.655 | 3.655 | 3.655 Mbytes + Step Temp PotEng Press TotEng v_dUpace v_dUd2 + 0 200 -262.26589 -9971.6713 -236.43971 -0.2577066 -0.0045592958 + 10 198.00622 -261.95011 -9934.5046 -236.38139 -0.25738304 -0.0045670733 + 20 199.81545 -261.06219 -9818.4051 -235.25985 -0.25647183 -0.0045903655 + 30 200.85902 -259.76256 -9639.9086 -233.82546 -0.25513263 -0.0046299265 + 40 195.00229 -258.4153 -9425.3772 -233.23448 -0.25372979 -0.0046855071 + 50 198.00573 -257.57066 -9164.7658 -232.00201 -0.25281159 -0.0047590772 + 60 206.26759 -258.09159 -8877.0162 -231.45607 -0.25323684 -0.0048547477 + 70 219.81939 -261.10607 -8668.5789 -232.7206 -0.25612771 -0.0049783595 + 80 250.27428 -268.27862 -8601.1343 -235.96048 -0.2631332 -0.0051454143 + 90 308.88167 -283.24793 -8745.8792 -243.36177 -0.27785093 -0.0053969977 + 100 427.60692 -315.05776 -9147.2389 -259.8405 -0.30933434 -0.0057234269 +Loop time of 0.69628 on 4 procs for 100 steps with 1000 atoms + +Performance: 12.409 ns/day, 1.934 hours/ns, 143.620 timesteps/s, 143.620 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.67839 | 0.68307 | 0.69054 | 0.6 | 98.10 +Neigh | 0.00034181 | 0.00034811 | 0.00036188 | 0.0 | 0.05 +Comm | 0.0045334 | 0.012031 | 0.016704 | 4.4 | 1.73 +Output | 0.00015123 | 0.00017175 | 0.0002318 | 0.0 | 0.02 +Modify | 0.00041346 | 0.00043062 | 0.00044327 | 0.0 | 0.06 +Other | | 0.0002301 | | | 0.03 + +Nlocal: 250 ave 261 max 246 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 1250 ave 1254 max 1239 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 6501 ave 6778 max 6320 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +FullNghs: 4421.5 ave 4595 max 4332 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 26004 +Ave neighs/atom = 26.004 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.1 b/examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.1 new file mode 100644 index 0000000000..6700c1f616 --- /dev/null +++ b/examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.1 @@ -0,0 +1,117 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * dispersion/d3 C + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair dispersion/d3 + +# calculate the e/atom for each pair style individually +variable Upace equal c_c1/atoms +variable Ud3 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200.0 200.0 0.01 +thermo_style custom step temp pe press etotal v_Upace v_Ud3 +thermo 10 +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair dispersion/d3, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.225 | 4.225 | 4.225 Mbytes + Step Temp PotEng Press TotEng v_Upace v_Ud3 + 0 200 -269.22784 -10163.81 -243.40166 -0.2577066 -0.011521241 + 10 198.05578 -268.91992 -10128.61 -243.34481 -0.25738487 -0.01153505 + 20 199.85092 -268.05146 -10018.116 -242.24454 -0.25647561 -0.011575851 + 30 201.10902 -266.77119 -9847.2946 -240.80181 -0.2551274 -0.011643795 + 40 195.0686 -265.42225 -9641.6992 -240.23287 -0.25368339 -0.011738855 + 50 197.63706 -264.51951 -9390.1455 -238.99847 -0.25265765 -0.011861864 + 60 205.01072 -264.86268 -9107.4427 -238.38947 -0.25284579 -0.012016888 + 70 217.51797 -267.50863 -8890.9916 -239.42034 -0.25529813 -0.012210496 + 80 244.30754 -273.91051 -8806.154 -242.36286 -0.26145652 -0.01245399 + 90 296.72041 -287.2518 -8913.8963 -248.93603 -0.27448382 -0.012767981 + 100 404.07337 -315.6103 -9266.1292 -263.43195 -0.3024416 -0.013168694 +Loop time of 4.52709 on 1 procs for 100 steps with 1000 atoms + +Performance: 1.909 ns/day, 12.575 hours/ns, 22.089 timesteps/s, 22.089 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.5223 | 4.5223 | 4.5223 | 0.0 | 99.89 +Neigh | 0.0023631 | 0.0023631 | 0.0023631 | 0.0 | 0.05 +Comm | 0.00088624 | 0.00088624 | 0.00088624 | 0.0 | 0.02 +Output | 0.00027759 | 0.00027759 | 0.00027759 | 0.0 | 0.01 +Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.02 +Other | | 0.0002737 | | | 0.01 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3913 ave 3913 max 3913 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 116409 ave 116409 max 116409 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 17748 ave 17748 max 17748 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116409 +Ave neighs/atom = 116.409 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:04 diff --git a/examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.4 b/examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.4 new file mode 100644 index 0000000000..c5a38f1d6a --- /dev/null +++ b/examples/PACKAGES/dispersion/log.20Dec2024.d3.g++.4 @@ -0,0 +1,117 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +atom_style atomic +units metal +boundary p p p +atom_modify sort 0 0.0 + +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (10 10 10) + 1 by 2 by 2 MPI processor grid +create_atoms 1 region box +Created 1000 atoms + using lattice units in orthogonal box = (0 0 0) to (10 10 10) + create_atoms CPU = 0.000 seconds + +variable l equal 47.6 +change_box all x final 0 $l y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 $l z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap +change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap +Changing box ... + orthogonal box = (0 0 0) to (47.6 10 10) + orthogonal box = (0 0 0) to (47.6 47.6 10) + orthogonal box = (0 0 0) to (47.6 47.6 47.6) +region world block INF INF INF INF INF INF + +### interactions +pair_style hybrid/overlay pace dispersion/d3 bj pbe 16.0 16.0 +ACE version: 2023.11.25 +Recursive evaluator is used +pair_coeff * * pace potential_files/c_ace.yace C +Loading potential_files/c_ace.yace +Total number of basis functions + C: 20 (r=1) 455 (r>1) +Mapping LAMMPS atom type #1(C) -> ACE species type #0 +pair_coeff * * dispersion/d3 C + +mass 1 12.011000 +velocity all create 200 1234 + +compute c1 all pair pace +compute c2 all pair dispersion/d3 + +# calculate the e/atom for each pair style individually +variable Upace equal c_c1/atoms +variable Ud3 equal c_c2/atoms + +### run +timestep 0.001 +fix 1 all nvt temp 200.0 200.0 0.01 +thermo_style custom step temp pe press etotal v_Upace v_Ud3 +thermo 10 +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair pace, perpetual + attributes: full, newton on, cut 7.5 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair dispersion/d3, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.732 | 3.732 | 3.732 Mbytes + Step Temp PotEng Press TotEng v_Upace v_Ud3 + 0 200 -269.22784 -10163.81 -243.40166 -0.2577066 -0.011521241 + 10 198.04813 -268.91867 -10126.59 -243.34454 -0.25738301 -0.011535654 + 20 199.86491 -268.04994 -10010.421 -242.24121 -0.25647167 -0.011578276 + 30 201.18317 -266.78129 -9831.2837 -240.80233 -0.25513213 -0.011649162 + 40 195.35281 -265.47802 -9616.0833 -240.25194 -0.2537296 -0.011748422 + 50 198.56247 -264.69401 -9354.3017 -239.05347 -0.25281709 -0.011876925 + 60 207.17238 -265.30194 -9065.1196 -238.54959 -0.25326251 -0.012039431 + 70 221.05245 -268.44583 -8856.3622 -239.90114 -0.25620278 -0.012243053 + 80 252.00942 -275.82142 -8789.4126 -243.27922 -0.26332044 -0.012500977 + 90 311.21153 -291.09334 -8935.4036 -250.90632 -0.27825852 -0.012834817 + 100 431.24438 -323.45003 -9344.1963 -267.76306 -0.31019084 -0.013259185 +Loop time of 1.20684 on 4 procs for 100 steps with 1000 atoms + +Performance: 7.159 ns/day, 3.352 hours/ns, 82.861 timesteps/s, 82.861 katom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2007 | 1.2019 | 1.2029 | 0.1 | 99.60 +Neigh | 0.00060541 | 0.00062493 | 0.00064411 | 0.0 | 0.05 +Comm | 0.0024344 | 0.0033552 | 0.0045996 | 1.4 | 0.28 +Output | 0.00016956 | 0.00017999 | 0.00021054 | 0.0 | 0.01 +Modify | 0.00046946 | 0.00048235 | 0.00049796 | 0.0 | 0.04 +Other | | 0.0002449 | | | 0.02 + +Nlocal: 250 ave 261 max 246 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 2198 ave 2202 max 2187 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 29023.2 ave 29681 max 27646 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +FullNghs: 4421 ave 4595 max 4331 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 116093 +Ave neighs/atom = 116.093 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:01 From 833607f926af02acf14ab1e96bf08cff1f2d79b5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 26 Dec 2024 22:10:28 -0500 Subject: [PATCH 33/51] import code for fmtlib 11.1.0 --- src/fmt/args.h | 48 +- src/fmt/base.h | 3343 ++++++++++++++++++++--------------------- src/fmt/chrono.h | 862 +++++------ src/fmt/color.h | 42 +- src/fmt/compile.h | 70 +- src/fmt/format-inl.h | 111 +- src/fmt/format.h | 2433 ++++++++++++++---------------- src/fmt/os.h | 98 +- src/fmt/ostream.h | 131 +- src/fmt/printf.h | 237 ++- src/fmt/ranges.h | 224 ++- src/fmt/std.h | 118 +- src/fmt/xchar.h | 160 +- src/fmtlib_format.cpp | 5 +- src/fmtlib_os.cpp | 17 +- 15 files changed, 3730 insertions(+), 4169 deletions(-) diff --git a/src/fmt/args.h b/src/fmt/args.h index 31a60e8faf..3ff4788074 100644 --- a/src/fmt/args.h +++ b/src/fmt/args.h @@ -17,7 +17,6 @@ #include "format.h" // std_string_view FMT_BEGIN_NAMESPACE - namespace detail { template struct is_reference_wrapper : std::false_type {}; @@ -72,19 +71,13 @@ class dynamic_arg_list { * It can be implicitly converted into `fmt::basic_format_args` for passing * into type-erased formatting functions such as `fmt::vformat`. */ -template -class dynamic_format_arg_store -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 - // Workaround a GCC template argument substitution bug. - : public basic_format_args -#endif -{ +template class dynamic_format_arg_store { private: using char_type = typename Context::char_type; template struct need_copy { static constexpr detail::type mapped_type = - detail::mapped_type_constant::value; + detail::mapped_type_constant::value; enum { value = !(detail::is_reference_wrapper::value || @@ -97,7 +90,7 @@ class dynamic_format_arg_store }; template - using stored_type = conditional_t< + using stored_t = conditional_t< std::is_convertible>::value && !detail::is_reference_wrapper::value, std::basic_string, T>; @@ -112,41 +105,37 @@ class dynamic_format_arg_store friend class basic_format_args; - auto get_types() const -> unsigned long long { - return detail::is_unpacked_bit | data_.size() | - (named_info_.empty() - ? 0ULL - : static_cast(detail::has_named_args_bit)); - } - auto data() const -> const basic_format_arg* { return named_info_.empty() ? data_.data() : data_.data() + 1; } template void emplace_arg(const T& arg) { - data_.emplace_back(detail::make_arg(arg)); + data_.emplace_back(arg); } template void emplace_arg(const detail::named_arg& arg) { - if (named_info_.empty()) { - constexpr const detail::named_arg_info* zero_ptr{nullptr}; - data_.insert(data_.begin(), {zero_ptr, 0}); - } - data_.emplace_back(detail::make_arg(detail::unwrap(arg.value))); + if (named_info_.empty()) + data_.insert(data_.begin(), basic_format_arg(nullptr, 0)); + data_.emplace_back(detail::unwrap(arg.value)); auto pop_one = [](std::vector>* data) { data->pop_back(); }; std::unique_ptr>, decltype(pop_one)> guard{&data_, pop_one}; named_info_.push_back({arg.name, static_cast(data_.size() - 2u)}); - data_[0].value_.named_args = {named_info_.data(), named_info_.size()}; + data_[0] = {named_info_.data(), named_info_.size()}; guard.release(); } public: constexpr dynamic_format_arg_store() = default; + operator basic_format_args() const { + return basic_format_args(data(), static_cast(data_.size()), + !named_info_.empty()); + } + /** * Adds an argument into the dynamic store for later passing to a formatting * function. @@ -164,7 +153,7 @@ class dynamic_format_arg_store */ template void push_back(const T& arg) { if (detail::const_check(need_copy::value)) - emplace_arg(dynamic_args_.push>(arg)); + emplace_arg(dynamic_args_.push>(arg)); else emplace_arg(detail::unwrap(arg)); } @@ -200,7 +189,7 @@ class dynamic_format_arg_store dynamic_args_.push>(arg.name).c_str(); if (detail::const_check(need_copy::value)) { emplace_arg( - fmt::arg(arg_name, dynamic_args_.push>(arg.value))); + fmt::arg(arg_name, dynamic_args_.push>(arg.value))); } else { emplace_arg(fmt::arg(arg_name, arg.value)); } @@ -210,17 +199,20 @@ class dynamic_format_arg_store void clear() { data_.clear(); named_info_.clear(); - dynamic_args_ = detail::dynamic_arg_list(); + dynamic_args_ = {}; } /// Reserves space to store at least `new_cap` arguments including /// `new_cap_named` named arguments. void reserve(size_t new_cap, size_t new_cap_named) { FMT_ASSERT(new_cap >= new_cap_named, - "Set of arguments includes set of named arguments"); + "set of arguments includes set of named arguments"); data_.reserve(new_cap); named_info_.reserve(new_cap_named); } + + /// Returns the number of elements in the store. + size_t size() const noexcept { return data_.size(); } }; FMT_END_NAMESPACE diff --git a/src/fmt/base.h b/src/fmt/base.h index 9584029d59..088bbce748 100644 --- a/src/fmt/base.h +++ b/src/fmt/base.h @@ -15,15 +15,13 @@ #ifndef FMT_MODULE # include // CHAR_BIT # include // FILE -# include // strlen +# include // memcmp -// is also included transitively from . -# include // std::byte # include // std::enable_if #endif // The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 110002 +#define FMT_VERSION 110100 // Detect compiler versions. #if defined(__clang__) && !defined(__ibmxl__) @@ -78,6 +76,11 @@ #else # define FMT_HAS_INCLUDE(x) 0 #endif +#ifdef __has_builtin +# define FMT_HAS_BUILTIN(x) __has_builtin(x) +#else +# define FMT_HAS_BUILTIN(x) 0 +#endif #ifdef __has_cpp_attribute # define FMT_HAS_CPP_ATTRIBUTE(x) __has_cpp_attribute(x) #else @@ -141,40 +144,19 @@ # define FMT_CONSTEXPR20 #endif -#if defined(FMT_USE_NONTYPE_TEMPLATE_ARGS) -// Use the provided definition. -#elif defined(__NVCOMPILER) -# define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 -#elif FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L -# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 -#elif defined(__cpp_nontype_template_args) && \ - __cpp_nontype_template_args >= 201911L -# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 -#elif FMT_CLANG_VERSION >= 1200 && FMT_CPLUSPLUS >= 202002L -# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 -#else -# define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 -#endif - -#ifdef FMT_USE_CONCEPTS -// Use the provided definition. -#elif defined(__cpp_concepts) -# define FMT_USE_CONCEPTS 1 -#else -# define FMT_USE_CONCEPTS 0 -#endif - // Check if exceptions are disabled. -#ifdef FMT_EXCEPTIONS +#ifdef FMT_USE_EXCEPTIONS // Use the provided definition. #elif defined(__GNUC__) && !defined(__EXCEPTIONS) -# define FMT_EXCEPTIONS 0 +# define FMT_USE_EXCEPTIONS 0 +#elif defined(__clang__) && !defined(__cpp_exceptions) +# define FMT_USE_EXCEPTIONS 0 #elif FMT_MSC_VERSION && !_HAS_EXCEPTIONS -# define FMT_EXCEPTIONS 0 +# define FMT_USE_EXCEPTIONS 0 #else -# define FMT_EXCEPTIONS 1 +# define FMT_USE_EXCEPTIONS 1 #endif -#if FMT_EXCEPTIONS +#if FMT_USE_EXCEPTIONS # define FMT_TRY try # define FMT_CATCH(x) catch (x) #else @@ -200,12 +182,12 @@ # define FMT_NORETURN #endif -#ifndef FMT_NODISCARD -# if FMT_HAS_CPP17_ATTRIBUTE(nodiscard) -# define FMT_NODISCARD [[nodiscard]] -# else -# define FMT_NODISCARD -# endif +#ifdef FMT_NODISCARD +// Use the provided definition. +#elif FMT_HAS_CPP17_ATTRIBUTE(nodiscard) +# define FMT_NODISCARD [[nodiscard]] +#else +# define FMT_NODISCARD #endif #ifdef FMT_DEPRECATED @@ -216,14 +198,14 @@ # define FMT_DEPRECATED /* deprecated */ #endif -#ifdef FMT_INLINE +#ifdef FMT_ALWAYS_INLINE // Use the provided definition. #elif FMT_GCC_VERSION || FMT_CLANG_VERSION # define FMT_ALWAYS_INLINE inline __attribute__((always_inline)) #else # define FMT_ALWAYS_INLINE inline #endif -// A version of FMT_INLINE to prevent code bloat in debug mode. +// A version of FMT_ALWAYS_INLINE to prevent code bloat in debug mode. #ifdef NDEBUG # define FMT_INLINE FMT_ALWAYS_INLINE #else @@ -236,30 +218,24 @@ # define FMT_VISIBILITY(value) #endif -#ifndef FMT_GCC_PRAGMA +// Detect pragmas. +#define FMT_PRAGMA_IMPL(x) _Pragma(#x) +#if FMT_GCC_VERSION >= 504 && !defined(__NVCOMPILER) // Workaround a _Pragma bug https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59884 // and an nvhpc warning: https://github.com/fmtlib/fmt/pull/2582. -# if FMT_GCC_VERSION >= 504 && !defined(__NVCOMPILER) -# define FMT_GCC_PRAGMA(arg) _Pragma(arg) -# else -# define FMT_GCC_PRAGMA(arg) -# endif -#endif - -// GCC < 5 requires this-> in decltype. -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 500 -# define FMT_DECLTYPE_THIS this-> +# define FMT_PRAGMA_GCC(x) FMT_PRAGMA_IMPL(GCC x) #else -# define FMT_DECLTYPE_THIS +# define FMT_PRAGMA_GCC(x) +#endif +#if FMT_CLANG_VERSION +# define FMT_PRAGMA_CLANG(x) FMT_PRAGMA_IMPL(clang x) +#else +# define FMT_PRAGMA_CLANG(x) #endif - #if FMT_MSC_VERSION # define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__)) -# define FMT_UNCHECKED_ITERATOR(It) \ - using _Unchecked_type = It // Mark iterator as checked. #else # define FMT_MSC_WARNING(...) -# define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It #endif // LAMMPS customization @@ -283,7 +259,13 @@ # define FMT_END_EXPORT #endif -#if !defined(FMT_HEADER_ONLY) && defined(_WIN32) +#ifdef _WIN32 +# define FMT_WIN32 1 +#else +# define FMT_WIN32 0 +#endif + +#if !defined(FMT_HEADER_ONLY) && FMT_WIN32 # if defined(FMT_LIB_EXPORT) # define FMT_API __declspec(dllexport) # elif defined(FMT_SHARED) @@ -296,30 +278,26 @@ # define FMT_API #endif -#ifndef FMT_UNICODE -# define FMT_UNICODE 1 +#ifndef FMT_OPTIMIZE_SIZE +# define FMT_OPTIMIZE_SIZE 0 #endif -// Check if rtti is available. -#ifndef FMT_USE_RTTI -// __RTTI is for EDG compilers. _CPPRTTI is for MSVC. -# if defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || defined(_CPPRTTI) || \ - defined(__INTEL_RTTI__) || defined(__RTTI) -# define FMT_USE_RTTI 1 -# else -# define FMT_USE_RTTI 0 -# endif +// FMT_BUILTIN_TYPE=0 may result in smaller library size at the cost of higher +// per-call binary size by passing built-in types through the extension API. +#ifndef FMT_BUILTIN_TYPES +# define FMT_BUILTIN_TYPES 1 #endif -#define FMT_FWD(...) static_cast(__VA_ARGS__) +#define FMT_APPLY_VARIADIC(expr) \ + using ignore = int[]; \ + (void)ignore { 0, (expr, 0)... } // Enable minimal optimizations for more compact code in debug mode. -// LAMMPS customization: exclude __NVCC__ in addition to __NVCOMPILER for nvcc from CUDA toolkit -// TODO: check if __CUDACC__ is a sufficient condition -FMT_GCC_PRAGMA("GCC push_options") -#if !defined(__OPTIMIZE__) && !defined(__CUDACC__) && !defined(__NVCOMPILER) && !defined(__NVCC__) -FMT_GCC_PRAGMA("GCC optimize(\"Og\")") +FMT_PRAGMA_GCC(push_options) +#if !defined(__OPTIMIZE__) && !defined(__CUDACC__) +FMT_PRAGMA_GCC(optimize("Og")) #endif +FMT_PRAGMA_CLANG(diagnostic push) FMT_BEGIN_NAMESPACE @@ -335,17 +313,15 @@ template using remove_const_t = typename std::remove_const::type; template using remove_cvref_t = typename std::remove_cv>::type; -template struct type_identity { - using type = T; -}; -template using type_identity_t = typename type_identity::type; template using make_unsigned_t = typename std::make_unsigned::type; template using underlying_t = typename std::underlying_type::type; +template using decay_t = typename std::decay::type; +using nullptr_t = decltype(nullptr); #if FMT_GCC_VERSION && FMT_GCC_VERSION < 500 -// A workaround for gcc 4.8 to make void_t work in a SFINAE context. +// A workaround for gcc 4.9 to make void_t work in a SFINAE context. template struct void_t_impl { using type = void; }; @@ -367,14 +343,12 @@ struct monostate { # define FMT_ENABLE_IF(...) fmt::enable_if_t<(__VA_ARGS__), int> = 0 #endif -// This is defined in base.h instead of format.h to avoid injecting in std. -// It is a template to avoid undesirable implicit conversions to std::byte. -#ifdef __cpp_lib_byte -template ::value)> -inline auto format_as(T b) -> unsigned char { - return static_cast(b); +template constexpr auto min_of(T a, T b) -> T { + return a < b ? a : b; +} +template constexpr auto max_of(T a, T b) -> T { + return a > b ? a : b; } -#endif namespace detail { // Suppresses "unused variable" warnings with the method described in @@ -384,9 +358,8 @@ template FMT_CONSTEXPR void ignore_unused(const T&...) {} constexpr auto is_constant_evaluated(bool default_value = false) noexcept -> bool { -// Workaround for incompatibility between libstdc++ consteval-based -// std::is_constant_evaluated() implementation and clang-14: -// https://github.com/fmtlib/fmt/issues/3247. +// Workaround for incompatibility between clang 14 and libstdc++ consteval-based +// std::is_constant_evaluated: https://github.com/fmtlib/fmt/issues/3247. #if FMT_CPLUSPLUS >= 202002L && FMT_GLIBCXX_RELEASE >= 12 && \ (FMT_CLANG_VERSION >= 1400 && FMT_CLANG_VERSION < 1500) ignore_unused(default_value); @@ -400,7 +373,9 @@ constexpr auto is_constant_evaluated(bool default_value = false) noexcept } // Suppresses "conditional expression is constant" warnings. -template constexpr auto const_check(T value) -> T { return value; } +template FMT_ALWAYS_INLINE constexpr auto const_check(T val) -> T { + return val; +} FMT_NORETURN FMT_API void assert_fail(const char* file, int line, const char* message); @@ -419,15 +394,14 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line, #endif #ifdef FMT_USE_INT128 -// Do nothing. +// Use the provided definition. #elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \ !(FMT_CLANG_VERSION && FMT_MSC_VERSION) # define FMT_USE_INT128 1 using int128_opt = __int128_t; // An optional native 128-bit integer. using uint128_opt = __uint128_t; -template inline auto convert_for_visit(T value) -> T { - return value; -} +inline auto map(int128_opt x) -> int128_opt { return x; } +inline auto map(uint128_opt x) -> uint128_opt { return x; } #else # define FMT_USE_INT128 0 #endif @@ -435,9 +409,23 @@ template inline auto convert_for_visit(T value) -> T { enum class int128_opt {}; enum class uint128_opt {}; // Reduce template instantiations. -template auto convert_for_visit(T) -> monostate { return {}; } +inline auto map(int128_opt) -> monostate { return {}; } +inline auto map(uint128_opt) -> monostate { return {}; } #endif +#ifndef FMT_USE_BITINT +# define FMT_USE_BITINT (FMT_CLANG_VERSION >= 1500) +#endif + +#if FMT_USE_BITINT +FMT_PRAGMA_CLANG(diagnostic ignored "-Wbit-int-extension") +template using bitint = _BitInt(N); +template using ubitint = unsigned _BitInt(N); +#else +template struct bitint {}; +template struct ubitint {}; +#endif // FMT_USE_BITINT + // Casts a nonnegative integer to unsigned. template FMT_CONSTEXPR auto to_unsigned(Int value) -> make_unsigned_t { @@ -448,6 +436,9 @@ FMT_CONSTEXPR auto to_unsigned(Int value) -> make_unsigned_t { return static_cast>(value); } +template +using unsigned_char = conditional_t; + // A heuristic to detect std::string and std::[experimental::]string_view. // It is mainly used to avoid dependency on <[experimental/]string_view>. template @@ -458,25 +449,19 @@ struct is_std_string_like().find_first_of( : std::is_convertible().data()), const typename T::value_type*> {}; -// Returns true iff the literal encoding is UTF-8. -constexpr auto is_utf8_enabled() -> bool { - // Avoid an MSVC sign extension bug: https://github.com/fmtlib/fmt/pull/2297. - using uchar = unsigned char; - return sizeof("\u00A7") == 3 && uchar("\u00A7"[0]) == 0xC2 && - uchar("\u00A7"[1]) == 0xA7; -} -constexpr auto use_utf8() -> bool { - return !FMT_MSC_VERSION || is_utf8_enabled(); -} +// Check if the literal encoding is UTF-8. +enum { is_utf8_enabled = "\u00A7"[1] == '\xA7' }; +enum { use_utf8 = !FMT_WIN32 || is_utf8_enabled }; -static_assert(!FMT_UNICODE || use_utf8(), +#ifndef FMT_UNICODE +# define FMT_UNICODE 1 +#endif + +static_assert(!FMT_UNICODE || use_utf8, "Unicode support requires compiling with /utf-8"); -template FMT_CONSTEXPR auto length(const Char* s) -> size_t { - size_t len = 0; - while (*s++) ++len; - return len; -} +template constexpr const char* narrow(const T*) { return nullptr; } +constexpr FMT_ALWAYS_INLINE const char* narrow(const char* s) { return s; } template FMT_CONSTEXPR auto compare(const Char* s1, const Char* s2, std::size_t n) @@ -508,17 +493,18 @@ struct is_back_insert_iterator< // Extracts a reference to the container from *insert_iterator. template -inline auto get_container(OutputIt it) -> typename OutputIt::container_type& { +inline FMT_CONSTEXPR20 auto get_container(OutputIt it) -> + typename OutputIt::container_type& { struct accessor : OutputIt { - accessor(OutputIt base) : OutputIt(base) {} + FMT_CONSTEXPR20 accessor(OutputIt base) : OutputIt(base) {} using OutputIt::container; }; return *accessor(it).container; } } // namespace detail -// Checks whether T is a container with contiguous storage. -template struct is_contiguous : std::false_type {}; +// Parsing-related public API and forward declarations. +FMT_BEGIN_EXPORT /** * An implementation of `std::basic_string_view` for pre-C++17. It provides a @@ -527,7 +513,6 @@ template struct is_contiguous : std::false_type {}; * compiled with a different `-std` option than the client code (which is not * recommended). */ -FMT_EXPORT template class basic_string_view { private: const Char* data_; @@ -543,16 +528,23 @@ template class basic_string_view { constexpr basic_string_view(const Char* s, size_t count) noexcept : data_(s), size_(count) {} - constexpr basic_string_view(std::nullptr_t) = delete; + constexpr basic_string_view(nullptr_t) = delete; /// Constructs a string reference object from a C string. - FMT_CONSTEXPR20 - basic_string_view(const Char* s) - : data_(s), - size_(detail::const_check(std::is_same::value && - !detail::is_constant_evaluated(false)) - ? strlen(reinterpret_cast(s)) - : detail::length(s)) {} +#if FMT_GCC_VERSION + FMT_ALWAYS_INLINE +#endif + FMT_CONSTEXPR20 basic_string_view(const Char* s) : data_(s) { +#if FMT_HAS_BUILTIN(__buitin_strlen) || FMT_GCC_VERSION || FMT_CLANG_VERSION + if (std::is_same::value) { + size_ = __builtin_strlen(detail::narrow(s)); + return; + } +#endif + size_t len = 0; + while (*s++) ++len; + size_ = len; + } /// Constructs a string reference from a `std::basic_string` or a /// `std::basic_string_view` object. @@ -593,11 +585,10 @@ template class basic_string_view { // Lexicographically compare this string reference to other. FMT_CONSTEXPR auto compare(basic_string_view other) const -> int { - size_t str_size = size_ < other.size_ ? size_ : other.size_; - int result = detail::compare(data_, other.data_, str_size); - if (result == 0) - result = size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1); - return result; + int result = + detail::compare(data_, other.data_, min_of(size_, other.size_)); + if (result != 0) return result; + return size_ == other.size_ ? 0 : (size_ < other.size_ ? -1 : 1); } FMT_CONSTEXPR friend auto operator==(basic_string_view lhs, @@ -621,14 +612,307 @@ template class basic_string_view { } }; -FMT_EXPORT using string_view = basic_string_view; -/// Specifies if `T` is a character type. Can be specialized by users. -FMT_EXPORT -template struct is_char : std::false_type {}; +/// Specifies if `T` is an extended character type. Can be specialized by users. +template struct is_xchar : std::false_type {}; +template <> struct is_xchar : std::true_type {}; +template <> struct is_xchar : std::true_type {}; +template <> struct is_xchar : std::true_type {}; +#ifdef __cpp_char8_t +template <> struct is_xchar : std::true_type {}; +#endif + +// DEPRECATED! Will be replaced with an alias to prevent specializations. +template struct is_char : is_xchar {}; template <> struct is_char : std::true_type {}; +template class basic_appender; +using appender = basic_appender; + +// Checks whether T is a container with contiguous storage. +template struct is_contiguous : std::false_type {}; + +class context; +template class generic_context; +template class parse_context; + +// Longer aliases for C++20 compatibility. +template using basic_format_parse_context = parse_context; +using format_parse_context = parse_context; +template +using basic_format_context = + conditional_t::value, context, + generic_context>; +using format_context = context; + +template +using buffered_context = + conditional_t::value, context, + generic_context, Char>>; + +template class basic_format_arg; +template class basic_format_args; + +// A separate type would result in shorter symbols but break ABI compatibility +// between clang and gcc on ARM (#1919). +using format_args = basic_format_args; + +// A formatter for objects of type T. +template +struct formatter { + // A deleted default constructor indicates a disabled formatter. + formatter() = delete; +}; + +/// Reports a format error at compile time or, via a `format_error` exception, +/// at runtime. +// This function is intentionally not constexpr to give a compile-time error. +FMT_NORETURN FMT_API void report_error(const char* message); + +enum class presentation_type : unsigned char { + // Common specifiers: + none = 0, + debug = 1, // '?' + string = 2, // 's' (string, bool) + + // Integral, bool and character specifiers: + dec = 3, // 'd' + hex, // 'x' or 'X' + oct, // 'o' + bin, // 'b' or 'B' + chr, // 'c' + + // String and pointer specifiers: + pointer = 3, // 'p' + + // Floating-point specifiers: + exp = 1, // 'e' or 'E' (1 since there is no FP debug presentation) + fixed, // 'f' or 'F' + general, // 'g' or 'G' + hexfloat // 'a' or 'A' +}; + +enum class align { none, left, right, center, numeric }; +enum class sign { none, minus, plus, space }; +enum class arg_id_kind { none, index, name }; + +// Basic format specifiers for built-in and string types. +class basic_specs { + private: + // Data is arranged as follows: + // + // 0 1 2 3 + // 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1 + // +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ + // |type |align| w | p | s |u|#|L| f | unused | + // +-----+-----+---+---+---+-+-+-+-----+---------------------------+ + // + // w - dynamic width info + // p - dynamic precision info + // s - sign + // u - uppercase (e.g. 'X' for 'x') + // # - alternate form ('#') + // L - localized + // f - fill size + // + // Bitfields are not used because of compiler bugs such as gcc bug 61414. + enum : unsigned { + type_mask = 0x00007, + align_mask = 0x00038, + width_mask = 0x000C0, + precision_mask = 0x00300, + sign_mask = 0x00C00, + uppercase_mask = 0x01000, + alternate_mask = 0x02000, + localized_mask = 0x04000, + fill_size_mask = 0x38000, + + align_shift = 3, + width_shift = 6, + precision_shift = 8, + sign_shift = 10, + fill_size_shift = 15, + + max_fill_size = 4 + }; + + size_t data_ = 1 << fill_size_shift; + + // Character (code unit) type is erased to prevent template bloat. + char fill_data_[max_fill_size] = {' '}; + + FMT_CONSTEXPR void set_fill_size(size_t size) { + data_ = (data_ & ~fill_size_mask) | (size << fill_size_shift); + } + + public: + constexpr auto type() const -> presentation_type { + return static_cast(data_ & type_mask); + } + FMT_CONSTEXPR void set_type(presentation_type t) { + data_ = (data_ & ~type_mask) | static_cast(t); + } + + constexpr auto align() const -> align { + return static_cast((data_ & align_mask) >> align_shift); + } + FMT_CONSTEXPR void set_align(fmt::align a) { + data_ = (data_ & ~align_mask) | (static_cast(a) << align_shift); + } + + constexpr auto dynamic_width() const -> arg_id_kind { + return static_cast((data_ & width_mask) >> width_shift); + } + FMT_CONSTEXPR void set_dynamic_width(arg_id_kind w) { + data_ = (data_ & ~width_mask) | (static_cast(w) << width_shift); + } + + FMT_CONSTEXPR auto dynamic_precision() const -> arg_id_kind { + return static_cast((data_ & precision_mask) >> + precision_shift); + } + FMT_CONSTEXPR void set_dynamic_precision(arg_id_kind p) { + data_ = (data_ & ~precision_mask) | + (static_cast(p) << precision_shift); + } + + constexpr bool dynamic() const { + return (data_ & (width_mask | precision_mask)) != 0; + } + + constexpr auto sign() const -> sign { + return static_cast((data_ & sign_mask) >> sign_shift); + } + FMT_CONSTEXPR void set_sign(fmt::sign s) { + data_ = (data_ & ~sign_mask) | (static_cast(s) << sign_shift); + } + + constexpr auto upper() const -> bool { return (data_ & uppercase_mask) != 0; } + FMT_CONSTEXPR void set_upper() { data_ |= uppercase_mask; } + + constexpr auto alt() const -> bool { return (data_ & alternate_mask) != 0; } + FMT_CONSTEXPR void set_alt() { data_ |= alternate_mask; } + FMT_CONSTEXPR void clear_alt() { data_ &= ~alternate_mask; } + + constexpr auto localized() const -> bool { + return (data_ & localized_mask) != 0; + } + FMT_CONSTEXPR void set_localized() { data_ |= localized_mask; } + + constexpr auto fill_size() const -> size_t { + return (data_ & fill_size_mask) >> fill_size_shift; + } + + template ::value)> + constexpr auto fill() const -> const Char* { + return fill_data_; + } + template ::value)> + constexpr auto fill() const -> const Char* { + return nullptr; + } + + template constexpr auto fill_unit() const -> Char { + using uchar = unsigned char; + return static_cast(static_cast(fill_data_[0]) | + (static_cast(fill_data_[1]) << 8) | + (static_cast(fill_data_[2]) << 16)); + } + + FMT_CONSTEXPR void set_fill(char c) { + fill_data_[0] = c; + set_fill_size(1); + } + + template + FMT_CONSTEXPR void set_fill(basic_string_view s) { + auto size = s.size(); + set_fill_size(size); + if (size == 1) { + unsigned uchar = static_cast>(s[0]); + fill_data_[0] = static_cast(uchar); + fill_data_[1] = static_cast(uchar >> 8); + fill_data_[2] = static_cast(uchar >> 16); + return; + } + FMT_ASSERT(size <= max_fill_size, "invalid fill"); + for (size_t i = 0; i < size; ++i) + fill_data_[i & 3] = static_cast(s[i]); + } +}; + +// Format specifiers for built-in and string types. +struct format_specs : basic_specs { + int width; + int precision; + + constexpr format_specs() : width(0), precision(-1) {} +}; + +/** + * Parsing context consisting of a format string range being parsed and an + * argument counter for automatic indexing. + */ +template class parse_context { + private: + basic_string_view fmt_; + int next_arg_id_; + + enum { use_constexpr_cast = !FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200 }; + + FMT_CONSTEXPR void do_check_arg_id(int arg_id); + + public: + using char_type = Char; + using iterator = const Char*; + + constexpr explicit parse_context(basic_string_view fmt, + int next_arg_id = 0) + : fmt_(fmt), next_arg_id_(next_arg_id) {} + + /// Returns an iterator to the beginning of the format string range being + /// parsed. + constexpr auto begin() const noexcept -> iterator { return fmt_.begin(); } + + /// Returns an iterator past the end of the format string range being parsed. + constexpr auto end() const noexcept -> iterator { return fmt_.end(); } + + /// Advances the begin iterator to `it`. + FMT_CONSTEXPR void advance_to(iterator it) { + fmt_.remove_prefix(detail::to_unsigned(it - begin())); + } + + /// Reports an error if using the manual argument indexing; otherwise returns + /// the next argument index and switches to the automatic indexing. + FMT_CONSTEXPR auto next_arg_id() -> int { + if (next_arg_id_ < 0) { + report_error("cannot switch from manual to automatic argument indexing"); + return 0; + } + int id = next_arg_id_++; + do_check_arg_id(id); + return id; + } + + /// Reports an error if using the automatic argument indexing; otherwise + /// switches to the manual indexing. + FMT_CONSTEXPR void check_arg_id(int id) { + if (next_arg_id_ > 0) { + report_error("cannot switch from automatic to manual argument indexing"); + return; + } + next_arg_id_ = -1; + do_check_arg_id(id); + } + FMT_CONSTEXPR void check_arg_id(basic_string_view) { + next_arg_id_ = -1; + } + FMT_CONSTEXPR void check_dynamic_spec(int arg_id); +}; + +FMT_END_EXPORT + namespace detail { // Constructs fmt::basic_string_view from types implicitly convertible @@ -657,16 +941,10 @@ struct has_to_string_view< T, void_t()))>> : std::true_type {}; -template struct string_literal { - static constexpr Char value[sizeof...(C)] = {C...}; - constexpr operator basic_string_view() const { - return {value, sizeof...(C)}; - } -}; -#if FMT_CPLUSPLUS < 201703L -template -constexpr Char string_literal::value[sizeof...(C)]; -#endif +/// String's character (code unit) type. detail:: is intentional to prevent ADL. +template ()))> +using char_t = typename V::value_type; enum class type { none_type, @@ -741,103 +1019,196 @@ enum { cstring_set = set(type::cstring_type), pointer_set = set(type::pointer_type) }; -} // namespace detail -/// Reports a format error at compile time or, via a `format_error` exception, -/// at runtime. -// This function is intentionally not constexpr to give a compile-time error. -FMT_NORETURN FMT_API void report_error(const char* message); +struct view {}; -FMT_DEPRECATED FMT_NORETURN inline void throw_format_error( - const char* message) { - report_error(message); -} +template struct named_arg; +template struct is_named_arg : std::false_type {}; +template struct is_static_named_arg : std::false_type {}; -/// String's character (code unit) type. -template ()))> -using char_t = typename V::value_type; +template +struct is_named_arg> : std::true_type {}; -/** - * Parsing context consisting of a format string range being parsed and an - * argument counter for automatic indexing. - * You can use the `format_parse_context` type alias for `char` instead. - */ -FMT_EXPORT -template class basic_format_parse_context { - private: - basic_string_view format_str_; - int next_arg_id_; +template struct named_arg : view { + const Char* name; + const T& value; - FMT_CONSTEXPR void do_check_arg_id(int id); - - public: - using char_type = Char; - using iterator = const Char*; - - explicit constexpr basic_format_parse_context( - basic_string_view format_str, int next_arg_id = 0) - : format_str_(format_str), next_arg_id_(next_arg_id) {} - - /// Returns an iterator to the beginning of the format string range being - /// parsed. - constexpr auto begin() const noexcept -> iterator { - return format_str_.begin(); - } - - /// Returns an iterator past the end of the format string range being parsed. - constexpr auto end() const noexcept -> iterator { return format_str_.end(); } - - /// Advances the begin iterator to `it`. - FMT_CONSTEXPR void advance_to(iterator it) { - format_str_.remove_prefix(detail::to_unsigned(it - begin())); - } - - /// Reports an error if using the manual argument indexing; otherwise returns - /// the next argument index and switches to the automatic indexing. - FMT_CONSTEXPR auto next_arg_id() -> int { - if (next_arg_id_ < 0) { - report_error("cannot switch from manual to automatic argument indexing"); - return 0; - } - int id = next_arg_id_++; - do_check_arg_id(id); - return id; - } - - /// Reports an error if using the automatic argument indexing; otherwise - /// switches to the manual indexing. - FMT_CONSTEXPR void check_arg_id(int id) { - if (next_arg_id_ > 0) { - report_error("cannot switch from automatic to manual argument indexing"); - return; - } - next_arg_id_ = -1; - do_check_arg_id(id); - } - FMT_CONSTEXPR void check_arg_id(basic_string_view) { - next_arg_id_ = -1; - } - FMT_CONSTEXPR void check_dynamic_spec(int arg_id); + named_arg(const Char* n, const T& v) : name(n), value(v) {} + static_assert(!is_named_arg::value, "nested named arguments"); }; -FMT_EXPORT -using format_parse_context = basic_format_parse_context; +template constexpr auto count() -> int { return B ? 1 : 0; } +template constexpr auto count() -> int { + return (B1 ? 1 : 0) + count(); +} -namespace detail { +template constexpr auto count_named_args() -> int { + return count::value...>(); +} +template constexpr auto count_static_named_args() -> int { + return count::value...>(); +} + +template struct named_arg_info { + const Char* name; + int id; +}; + +template ::value)> +void init_named_arg(named_arg_info*, int& arg_index, int&, const T&) { + ++arg_index; +} +template ::value)> +void init_named_arg(named_arg_info* named_args, int& arg_index, + int& named_arg_index, const T& arg) { + named_args[named_arg_index++] = {arg.name, arg_index++}; +} + +template ::value)> +FMT_CONSTEXPR void init_static_named_arg(named_arg_info*, int& arg_index, + int&) { + ++arg_index; +} +template ::value)> +FMT_CONSTEXPR void init_static_named_arg(named_arg_info* named_args, + int& arg_index, int& named_arg_index) { + named_args[named_arg_index++] = {T::name, arg_index++}; +} + +// To minimize the number of types we need to deal with, long is translated +// either to int or to long long depending on its size. +enum { long_short = sizeof(long) == sizeof(int) }; +using long_type = conditional_t; +using ulong_type = conditional_t; + +template +using format_as_result = + remove_cvref_t()))>; +template +using format_as_member_result = + remove_cvref_t::format_as(std::declval()))>; + +template +struct use_format_as : std::false_type {}; +// format_as member is only used to avoid injection into the std namespace. +template +struct use_format_as_member : std::false_type {}; + +// Only map owning types because mapping views can be unsafe. +template +struct use_format_as< + T, bool_constant>::value>> + : std::true_type {}; +template +struct use_format_as_member< + T, bool_constant>::value>> + : std::true_type {}; + +template > +using use_formatter = + bool_constant<(std::is_class::value || std::is_enum::value || + std::is_union::value || std::is_array::value) && + !has_to_string_view::value && !is_named_arg::value && + !use_format_as::value && !use_format_as_member::value>; + +template > +auto has_formatter_impl(T* p, buffered_context* ctx = nullptr) + -> decltype(formatter().format(*p, *ctx), std::true_type()); +template auto has_formatter_impl(...) -> std::false_type; + +// T can be const-qualified to check if it is const-formattable. +template constexpr auto has_formatter() -> bool { + return decltype(has_formatter_impl(static_cast(nullptr)))::value; +} + +// Maps formatting argument types to natively supported types or user-defined +// types with formatters. Returns void on errors to be SFINAE-friendly. +template struct type_mapper { + static auto map(signed char) -> int; + static auto map(unsigned char) -> unsigned; + static auto map(short) -> int; + static auto map(unsigned short) -> unsigned; + static auto map(int) -> int; + static auto map(unsigned) -> unsigned; + static auto map(long) -> long_type; + static auto map(unsigned long) -> ulong_type; + static auto map(long long) -> long long; + static auto map(unsigned long long) -> unsigned long long; + static auto map(int128_opt) -> int128_opt; + static auto map(uint128_opt) -> uint128_opt; + static auto map(bool) -> bool; + + template + static auto map(bitint) -> conditional_t; + template + static auto map(ubitint) + -> conditional_t; + + template ::value)> + static auto map(T) -> conditional_t< + std::is_same::value || std::is_same::value, Char, void>; + + static auto map(float) -> float; + static auto map(double) -> double; + static auto map(long double) -> long double; + + static auto map(Char*) -> const Char*; + static auto map(const Char*) -> const Char*; + template , + FMT_ENABLE_IF(!std::is_pointer::value)> + static auto map(const T&) -> conditional_t::value, + basic_string_view, void>; + + static auto map(void*) -> const void*; + static auto map(const void*) -> const void*; + static auto map(volatile void*) -> const void*; + static auto map(const volatile void*) -> const void*; + static auto map(nullptr_t) -> const void*; + template ::value || + std::is_member_pointer::value)> + static auto map(const T&) -> void; + + template ::value)> + static auto map(const T& x) -> decltype(map(format_as(x))); + template ::value)> + static auto map(const T& x) -> decltype(map(formatter::format_as(x))); + + template ::value)> + static auto map(T&) -> conditional_t(), T&, void>; + + template ::value)> + static auto map(const T& named_arg) -> decltype(map(named_arg.value)); +}; + +// detail:: is used to workaround a bug in MSVC 2017. +template +using mapped_t = decltype(detail::type_mapper::map(std::declval())); + +// A type constant after applying type_mapper. +template +using mapped_type_constant = type_constant, Char>; + +template ::value> +using stored_type_constant = std::integral_constant< + type, Context::builtin_types || TYPE == type::int_type ? TYPE + : type::custom_type>; // A parse context with extra data used only in compile-time checks. template -class compile_parse_context : public basic_format_parse_context { +class compile_parse_context : public parse_context { private: int num_args_; const type* types_; - using base = basic_format_parse_context; + using base = parse_context; public: - explicit FMT_CONSTEXPR compile_parse_context( - basic_string_view format_str, int num_args, const type* types, - int next_arg_id = 0) - : base(format_str, next_arg_id), num_args_(num_args), types_(types) {} + FMT_CONSTEXPR explicit compile_parse_context(basic_string_view fmt, + int num_args, const type* types, + int next_arg_id = 0) + : base(fmt, next_arg_id), num_args_(num_args), types_(types) {} constexpr auto num_args() const -> int { return num_args_; } constexpr auto arg_type(int id) const -> type { return types_[id]; } @@ -855,12 +1226,485 @@ class compile_parse_context : public basic_format_parse_context { using base::check_arg_id; FMT_CONSTEXPR void check_dynamic_spec(int arg_id) { - detail::ignore_unused(arg_id); + ignore_unused(arg_id); if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id])) report_error("width/precision is not integer"); } }; +// An argument reference. +template union arg_ref { + FMT_CONSTEXPR arg_ref(int idx = 0) : index(idx) {} + FMT_CONSTEXPR arg_ref(basic_string_view n) : name(n) {} + + int index; + basic_string_view name; +}; + +// Format specifiers with width and precision resolved at formatting rather +// than parsing time to allow reusing the same parsed specifiers with +// different sets of arguments (precompilation of format strings). +template struct dynamic_format_specs : format_specs { + arg_ref width_ref; + arg_ref precision_ref; +}; + +// Converts a character to ASCII. Returns '\0' on conversion failure. +template ::value)> +constexpr auto to_ascii(Char c) -> char { + return c <= 0xff ? static_cast(c) : '\0'; +} + +// Returns the number of code units in a code point or 1 on error. +template +FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int { + if (const_check(sizeof(Char) != 1)) return 1; + auto c = static_cast(*begin); + return static_cast((0x3a55000000000000ull >> (2 * (c >> 3))) & 3) + 1; +} + +// Parses the range [begin, end) as an unsigned integer. This function assumes +// that the range is non-empty and the first character is a digit. +template +FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end, + int error_value) noexcept -> int { + FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', ""); + unsigned value = 0, prev = 0; + auto p = begin; + do { + prev = value; + value = value * 10 + unsigned(*p - '0'); + ++p; + } while (p != end && '0' <= *p && *p <= '9'); + auto num_digits = p - begin; + begin = p; + int digits10 = static_cast(sizeof(int) * CHAR_BIT * 3 / 10); + if (num_digits <= digits10) return static_cast(value); + // Check for overflow. + unsigned max = INT_MAX; + return num_digits == digits10 + 1 && + prev * 10ull + unsigned(p[-1] - '0') <= max + ? static_cast(value) + : error_value; +} + +FMT_CONSTEXPR inline auto parse_align(char c) -> align { + switch (c) { + case '<': return align::left; + case '>': return align::right; + case '^': return align::center; + } + return align::none; +} + +template constexpr auto is_name_start(Char c) -> bool { + return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_'; +} + +template +FMT_CONSTEXPR auto parse_arg_id(const Char* begin, const Char* end, + Handler&& handler) -> const Char* { + Char c = *begin; + if (c >= '0' && c <= '9') { + int index = 0; + if (c != '0') + index = parse_nonnegative_int(begin, end, INT_MAX); + else + ++begin; + if (begin == end || (*begin != '}' && *begin != ':')) + report_error("invalid format string"); + else + handler.on_index(index); + return begin; + } + if (FMT_OPTIMIZE_SIZE > 1 || !is_name_start(c)) { + report_error("invalid format string"); + return begin; + } + auto it = begin; + do { + ++it; + } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9'))); + handler.on_name({begin, to_unsigned(it - begin)}); + return it; +} + +template struct dynamic_spec_handler { + parse_context& ctx; + arg_ref& ref; + arg_id_kind& kind; + + FMT_CONSTEXPR void on_index(int id) { + ref = id; + kind = arg_id_kind::index; + ctx.check_arg_id(id); + ctx.check_dynamic_spec(id); + } + FMT_CONSTEXPR void on_name(basic_string_view id) { + ref = id; + kind = arg_id_kind::name; + ctx.check_arg_id(id); + } +}; + +template struct parse_dynamic_spec_result { + const Char* end; + arg_id_kind kind; +}; + +// Parses integer | "{" [arg_id] "}". +template +FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end, + int& value, arg_ref& ref, + parse_context& ctx) + -> parse_dynamic_spec_result { + FMT_ASSERT(begin != end, ""); + auto kind = arg_id_kind::none; + if ('0' <= *begin && *begin <= '9') { + int val = parse_nonnegative_int(begin, end, -1); + if (val == -1) report_error("number is too big"); + value = val; + } else { + if (*begin == '{') { + ++begin; + if (begin != end) { + Char c = *begin; + if (c == '}' || c == ':') { + int id = ctx.next_arg_id(); + ref = id; + kind = arg_id_kind::index; + ctx.check_dynamic_spec(id); + } else { + begin = parse_arg_id(begin, end, + dynamic_spec_handler{ctx, ref, kind}); + } + } + if (begin != end && *begin == '}') return {++begin, kind}; + } + report_error("invalid format string"); + } + return {begin, kind}; +} + +template +FMT_CONSTEXPR auto parse_width(const Char* begin, const Char* end, + format_specs& specs, arg_ref& width_ref, + parse_context& ctx) -> const Char* { + auto result = parse_dynamic_spec(begin, end, specs.width, width_ref, ctx); + specs.set_dynamic_width(result.kind); + return result.end; +} + +template +FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end, + format_specs& specs, + arg_ref& precision_ref, + parse_context& ctx) -> const Char* { + ++begin; + if (begin == end) { + report_error("invalid precision"); + return begin; + } + auto result = + parse_dynamic_spec(begin, end, specs.precision, precision_ref, ctx); + specs.set_dynamic_precision(result.kind); + return result.end; +} + +enum class state { start, align, sign, hash, zero, width, precision, locale }; + +// Parses standard format specifiers. +template +FMT_CONSTEXPR auto parse_format_specs(const Char* begin, const Char* end, + dynamic_format_specs& specs, + parse_context& ctx, type arg_type) + -> const Char* { + auto c = '\0'; + if (end - begin > 1) { + auto next = to_ascii(begin[1]); + c = parse_align(next) == align::none ? to_ascii(*begin) : '\0'; + } else { + if (begin == end) return begin; + c = to_ascii(*begin); + } + + struct { + state current_state = state::start; + FMT_CONSTEXPR void operator()(state s, bool valid = true) { + if (current_state >= s || !valid) + report_error("invalid format specifier"); + current_state = s; + } + } enter_state; + + using pres = presentation_type; + constexpr auto integral_set = sint_set | uint_set | bool_set | char_set; + struct { + const Char*& begin; + format_specs& specs; + type arg_type; + + FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* { + if (!in(arg_type, set)) report_error("invalid format specifier"); + specs.set_type(pres_type); + return begin + 1; + } + } parse_presentation_type{begin, specs, arg_type}; + + for (;;) { + switch (c) { + case '<': + case '>': + case '^': + enter_state(state::align); + specs.set_align(parse_align(c)); + ++begin; + break; + case '+': + case ' ': + specs.set_sign(c == ' ' ? sign::space : sign::plus); + FMT_FALLTHROUGH; + case '-': + enter_state(state::sign, in(arg_type, sint_set | float_set)); + ++begin; + break; + case '#': + enter_state(state::hash, is_arithmetic_type(arg_type)); + specs.set_alt(); + ++begin; + break; + case '0': + enter_state(state::zero); + if (!is_arithmetic_type(arg_type)) + report_error("format specifier requires numeric argument"); + if (specs.align() == align::none) { + // Ignore 0 if align is specified for compatibility with std::format. + specs.set_align(align::numeric); + specs.set_fill('0'); + } + ++begin; + break; + // clang-format off + case '1': case '2': case '3': case '4': case '5': + case '6': case '7': case '8': case '9': case '{': + // clang-format on + enter_state(state::width); + begin = parse_width(begin, end, specs, specs.width_ref, ctx); + break; + case '.': + enter_state(state::precision, + in(arg_type, float_set | string_set | cstring_set)); + begin = parse_precision(begin, end, specs, specs.precision_ref, ctx); + break; + case 'L': + enter_state(state::locale, is_arithmetic_type(arg_type)); + specs.set_localized(); + ++begin; + break; + case 'd': return parse_presentation_type(pres::dec, integral_set); + case 'X': specs.set_upper(); FMT_FALLTHROUGH; + case 'x': return parse_presentation_type(pres::hex, integral_set); + case 'o': return parse_presentation_type(pres::oct, integral_set); + case 'B': specs.set_upper(); FMT_FALLTHROUGH; + case 'b': return parse_presentation_type(pres::bin, integral_set); + case 'E': specs.set_upper(); FMT_FALLTHROUGH; + case 'e': return parse_presentation_type(pres::exp, float_set); + case 'F': specs.set_upper(); FMT_FALLTHROUGH; + case 'f': return parse_presentation_type(pres::fixed, float_set); + case 'G': specs.set_upper(); FMT_FALLTHROUGH; + case 'g': return parse_presentation_type(pres::general, float_set); + case 'A': specs.set_upper(); FMT_FALLTHROUGH; + case 'a': return parse_presentation_type(pres::hexfloat, float_set); + case 'c': + if (arg_type == type::bool_type) report_error("invalid format specifier"); + return parse_presentation_type(pres::chr, integral_set); + case 's': + return parse_presentation_type(pres::string, + bool_set | string_set | cstring_set); + case 'p': + return parse_presentation_type(pres::pointer, pointer_set | cstring_set); + case '?': + return parse_presentation_type(pres::debug, + char_set | string_set | cstring_set); + case '}': return begin; + default: { + if (*begin == '}') return begin; + // Parse fill and alignment. + auto fill_end = begin + code_point_length(begin); + if (end - fill_end <= 0) { + report_error("invalid format specifier"); + return begin; + } + if (*begin == '{') { + report_error("invalid fill character '{'"); + return begin; + } + auto alignment = parse_align(to_ascii(*fill_end)); + enter_state(state::align, alignment != align::none); + specs.set_fill( + basic_string_view(begin, to_unsigned(fill_end - begin))); + specs.set_align(alignment); + begin = fill_end + 1; + } + } + if (begin == end) return begin; + c = to_ascii(*begin); + } +} + +template +FMT_CONSTEXPR FMT_INLINE auto parse_replacement_field(const Char* begin, + const Char* end, + Handler&& handler) + -> const Char* { + ++begin; + if (begin == end) { + handler.on_error("invalid format string"); + return end; + } + int arg_id = 0; + switch (*begin) { + case '}': + handler.on_replacement_field(handler.on_arg_id(), begin); + return begin + 1; + case '{': handler.on_text(begin, begin + 1); return begin + 1; + case ':': arg_id = handler.on_arg_id(); break; + default: { + struct id_adapter { + Handler& handler; + int arg_id; + + FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); } + FMT_CONSTEXPR void on_name(basic_string_view id) { + arg_id = handler.on_arg_id(id); + } + } adapter = {handler, 0}; + begin = parse_arg_id(begin, end, adapter); + arg_id = adapter.arg_id; + Char c = begin != end ? *begin : Char(); + if (c == '}') { + handler.on_replacement_field(arg_id, begin); + return begin + 1; + } + if (c != ':') { + handler.on_error("missing '}' in format string"); + return end; + } + break; + } + } + begin = handler.on_format_specs(arg_id, begin + 1, end); + if (begin == end || *begin != '}') + return handler.on_error("unknown format specifier"), end; + return begin + 1; +} + +template +FMT_CONSTEXPR void parse_format_string(basic_string_view fmt, + Handler&& handler) { + auto begin = fmt.data(), end = begin + fmt.size(); + auto p = begin; + while (p != end) { + auto c = *p++; + if (c == '{') { + handler.on_text(begin, p - 1); + begin = p = parse_replacement_field(p - 1, end, handler); + } else if (c == '}') { + if (p == end || *p != '}') + return handler.on_error("unmatched '}' in format string"); + handler.on_text(begin, p); + begin = ++p; + } + } + handler.on_text(begin, end); +} + +// Checks char specs and returns true iff the presentation type is char-like. +FMT_CONSTEXPR inline auto check_char_specs(const format_specs& specs) -> bool { + auto type = specs.type(); + if (type != presentation_type::none && type != presentation_type::chr && + type != presentation_type::debug) { + return false; + } + if (specs.align() == align::numeric || specs.sign() != sign::none || + specs.alt()) { + report_error("invalid format specifier for char"); + } + return true; +} + +// A base class for compile-time strings. +struct compile_string {}; + +template +FMT_VISIBILITY("hidden") // Suppress an ld warning on macOS (#3769). +FMT_CONSTEXPR auto invoke_parse(parse_context& ctx) -> const Char* { + using mapped_type = remove_cvref_t>; + constexpr bool formattable = + std::is_constructible>::value; + if (!formattable) return ctx.begin(); // Error is reported in the value ctor. + using formatted_type = conditional_t; + return formatter().parse(ctx); +} + +template struct arg_pack {}; + +template +class format_string_checker { + private: + type types_[max_of(1, NUM_ARGS)]; + named_arg_info named_args_[max_of(1, NUM_NAMED_ARGS)]; + compile_parse_context context_; + + using parse_func = auto (*)(parse_context&) -> const Char*; + parse_func parse_funcs_[max_of(1, NUM_ARGS)]; + + public: + template + FMT_CONSTEXPR explicit format_string_checker(basic_string_view fmt, + arg_pack) + : types_{mapped_type_constant::value...}, + named_args_{}, + context_(fmt, NUM_ARGS, types_), + parse_funcs_{&invoke_parse...} { + int arg_index = 0, named_arg_index = 0; + FMT_APPLY_VARIADIC( + init_static_named_arg(named_args_, arg_index, named_arg_index)); + ignore_unused(arg_index, named_arg_index); + } + + FMT_CONSTEXPR void on_text(const Char*, const Char*) {} + + FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); } + FMT_CONSTEXPR auto on_arg_id(int id) -> int { + context_.check_arg_id(id); + return id; + } + FMT_CONSTEXPR auto on_arg_id(basic_string_view id) -> int { + for (int i = 0; i < NUM_NAMED_ARGS; ++i) { + if (named_args_[i].name == id) return named_args_[i].id; + } + if (!DYNAMIC_NAMES) on_error("argument not found"); + return -1; + } + + FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) { + on_format_specs(id, begin, begin); // Call parse() on empty specs. + } + + FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char* end) + -> const Char* { + context_.advance_to(begin); + if (id >= 0 && id < NUM_ARGS) return parse_funcs_[id](context_); + while (begin != end && *begin != '}') ++begin; + return begin; + } + + FMT_NORETURN FMT_CONSTEXPR void on_error(const char* message) { + report_error(message); + } +}; + /// A contiguous memory buffer with an optional growing ability. It is an /// internal class and shouldn't be used directly, only via `memory_buffer`. template class buffer { @@ -875,7 +1719,7 @@ template class buffer { protected: // Don't initialize ptr_ since it is not accessed to save a few cycles. FMT_MSC_WARNING(suppress : 26495) - FMT_CONSTEXPR20 buffer(grow_fun grow, size_t sz) noexcept + FMT_CONSTEXPR buffer(grow_fun grow, size_t sz) noexcept : size_(sz), capacity_(sz), grow_(grow) {} constexpr buffer(grow_fun grow, T* p = nullptr, size_t sz = 0, @@ -915,13 +1759,13 @@ template class buffer { FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; } /// Clears this buffer. - void clear() { size_ = 0; } + FMT_CONSTEXPR void clear() { size_ = 0; } // Tries resizing the buffer to contain `count` elements. If T is a POD type // the new elements may not be initialized. FMT_CONSTEXPR void try_resize(size_t count) { try_reserve(count); - size_ = count <= capacity_ ? count : capacity_; + size_ = min_of(count, capacity_); } // Tries increasing the buffer capacity to `new_capacity`. It can increase the @@ -938,7 +1782,14 @@ template class buffer { } /// Appends data to the end of the buffer. - template void append(const U* begin, const U* end) { + template +// Workaround for MSVC2019 to fix error C2893: Failed to specialize function +// template 'void fmt::v11::detail::buffer::append(const U *,const U *)'. +#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1940 + FMT_CONSTEXPR20 +#endif + void + append(const U* begin, const U* end) { while (begin != end) { auto count = to_unsigned(end - begin); try_reserve(size_ + count); @@ -962,9 +1813,9 @@ template class buffer { }; struct buffer_traits { - explicit buffer_traits(size_t) {} - auto count() const -> size_t { return 0; } - auto limit(size_t size) -> size_t { return size; } + constexpr explicit buffer_traits(size_t) {} + constexpr auto count() const -> size_t { return 0; } + constexpr auto limit(size_t size) const -> size_t { return size; } }; class fixed_buffer_traits { @@ -973,12 +1824,12 @@ class fixed_buffer_traits { size_t limit_; public: - explicit fixed_buffer_traits(size_t limit) : limit_(limit) {} - auto count() const -> size_t { return count_; } - auto limit(size_t size) -> size_t { + constexpr explicit fixed_buffer_traits(size_t limit) : limit_(limit) {} + constexpr auto count() const -> size_t { return count_; } + FMT_CONSTEXPR auto limit(size_t size) -> size_t { size_t n = limit_ > count_ ? limit_ - count_ : 0; count_ += size; - return size < n ? size : n; + return min_of(size, n); } }; @@ -1075,32 +1926,41 @@ template class iterator_buffer : public buffer { auto out() -> T* { return &*this->end(); } }; +template +class container_buffer : public buffer { + private: + using value_type = typename Container::value_type; + + static FMT_CONSTEXPR void grow(buffer& buf, size_t capacity) { + auto& self = static_cast(buf); + self.container.resize(capacity); + self.set(&self.container[0], capacity); + } + + public: + Container& container; + + explicit container_buffer(Container& c) + : buffer(grow, c.size()), container(c) {} +}; + // A buffer that writes to a container with the contiguous storage. template class iterator_buffer< OutputIt, - enable_if_t::value && + enable_if_t::value && is_contiguous::value, typename OutputIt::container_type::value_type>> - : public buffer { + : public container_buffer { private: - using container_type = typename OutputIt::container_type; - using value_type = typename container_type::value_type; - container_type& container_; - - static FMT_CONSTEXPR void grow(buffer& buf, size_t capacity) { - auto& self = static_cast(buf); - self.container_.resize(capacity); - self.set(&self.container_[0], capacity); - } + using base = container_buffer; public: - explicit iterator_buffer(container_type& c) - : buffer(grow, c.size()), container_(c) {} + explicit iterator_buffer(typename OutputIt::container_type& c) : base(c) {} explicit iterator_buffer(OutputIt out, size_t = 0) - : iterator_buffer(get_container(out)) {} + : base(get_container(out)) {} - auto out() -> OutputIt { return back_inserter(container_); } + auto out() -> OutputIt { return OutputIt(this->container); } }; // A buffer that counts the number of code units written discarding the output. @@ -1117,110 +1977,47 @@ template class counting_buffer : public buffer { } public: - counting_buffer() : buffer(grow, data_, 0, buffer_size) {} + FMT_CONSTEXPR counting_buffer() : buffer(grow, data_, 0, buffer_size) {} - auto count() -> size_t { return count_ + this->size(); } -}; -} // namespace detail - -template -FMT_CONSTEXPR void basic_format_parse_context::do_check_arg_id(int id) { - // Argument id is only checked at compile-time during parsing because - // formatting has its own validation. - if (detail::is_constant_evaluated() && - (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) { - using context = detail::compile_parse_context; - if (id >= static_cast(this)->num_args()) - report_error("argument not found"); + constexpr auto count() const noexcept -> size_t { + return count_ + this->size(); } -} - -template -FMT_CONSTEXPR void basic_format_parse_context::check_dynamic_spec( - int arg_id) { - if (detail::is_constant_evaluated() && - (!FMT_GCC_VERSION || FMT_GCC_VERSION >= 1200)) { - using context = detail::compile_parse_context; - static_cast(this)->check_dynamic_spec(arg_id); - } -} - -FMT_EXPORT template class basic_format_arg; -FMT_EXPORT template class basic_format_args; -FMT_EXPORT template class dynamic_format_arg_store; - -// A formatter for objects of type T. -FMT_EXPORT -template -struct formatter { - // A deleted default constructor indicates a disabled formatter. - formatter() = delete; }; -// Specifies if T has an enabled formatter specialization. A type can be -// formattable even if it doesn't have a formatter e.g. via a conversion. -template -using has_formatter = - std::is_constructible>; - -// An output iterator that appends to a buffer. It is used instead of -// back_insert_iterator to reduce symbol sizes and avoid dependency. -template class basic_appender { - private: - detail::buffer* buffer_; - - friend auto get_container(basic_appender app) -> detail::buffer& { - return *app.buffer_; - } - - public: - using iterator_category = int; - using value_type = T; - using difference_type = ptrdiff_t; - using pointer = T*; - using reference = T&; - using container_type = detail::buffer; - FMT_UNCHECKED_ITERATOR(basic_appender); - - FMT_CONSTEXPR basic_appender(detail::buffer& buf) : buffer_(&buf) {} - - auto operator=(T c) -> basic_appender& { - buffer_->push_back(c); - return *this; - } - auto operator*() -> basic_appender& { return *this; } - auto operator++() -> basic_appender& { return *this; } - auto operator++(int) -> basic_appender { return *this; } -}; - -using appender = basic_appender; - -namespace detail { template struct is_back_insert_iterator> : std::true_type {}; -template -struct locking : std::true_type {}; -template -struct locking>::nonlocking>> - : std::false_type {}; - -template FMT_CONSTEXPR inline auto is_locking() -> bool { - return locking::value; -} -template -FMT_CONSTEXPR inline auto is_locking() -> bool { - return locking::value || is_locking(); -} +template +struct has_back_insert_iterator_container_append : std::false_type {}; +template +struct has_back_insert_iterator_container_append< + OutputIt, InputIt, + void_t()) + .append(std::declval(), + std::declval()))>> : std::true_type {}; // An optimized version of std::copy with the output value type (T). template ::value)> -auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt { + FMT_ENABLE_IF(is_back_insert_iterator::value&& + has_back_insert_iterator_container_append< + OutputIt, InputIt>::value)> +FMT_CONSTEXPR20 auto copy(InputIt begin, InputIt end, OutputIt out) + -> OutputIt { get_container(out).append(begin, end); return out; } +template ::value && + !has_back_insert_iterator_container_append< + OutputIt, InputIt>::value)> +FMT_CONSTEXPR20 auto copy(InputIt begin, InputIt end, OutputIt out) + -> OutputIt { + auto& c = get_container(out); + c.insert(c.end(), begin, end); + return out; +} + template ::value)> FMT_CONSTEXPR auto copy(InputIt begin, InputIt end, OutputIt out) -> OutputIt { @@ -1233,22 +2030,6 @@ FMT_CONSTEXPR auto copy(basic_string_view s, OutputIt out) -> OutputIt { return copy(s.begin(), s.end(), out); } -template -constexpr auto has_const_formatter_impl(T*) - -> decltype(typename Context::template formatter_type().format( - std::declval(), std::declval()), - true) { - return true; -} -template -constexpr auto has_const_formatter_impl(...) -> bool { - return false; -} -template -constexpr auto has_const_formatter() -> bool { - return has_const_formatter_impl(static_cast(nullptr)); -} - template struct is_buffer_appender : std::false_type {}; template @@ -1280,46 +2061,19 @@ auto get_iterator(buffer&, OutputIt out) -> OutputIt { return out; } -struct view {}; - -template struct named_arg : view { - const Char* name; - const T& value; - named_arg(const Char* n, const T& v) : name(n), value(v) {} -}; - -template struct named_arg_info { - const Char* name; - int id; -}; - -template struct is_named_arg : std::false_type {}; -template struct is_statically_named_arg : std::false_type {}; - -template -struct is_named_arg> : std::true_type {}; - -template constexpr auto count() -> size_t { return B ? 1 : 0; } -template constexpr auto count() -> size_t { - return (B1 ? 1 : 0) + count(); -} - -template constexpr auto count_named_args() -> size_t { - return count::value...>(); -} - -template -constexpr auto count_statically_named_args() -> size_t { - return count::value...>(); -} - -struct unformattable {}; -struct unformattable_char : unformattable {}; -struct unformattable_pointer : unformattable {}; +// This type is intentionally undefined, only used for errors. +template struct type_is_unformattable_for; template struct string_value { const Char* data; size_t size; + auto str() const -> basic_string_view { return {data, size}; } +}; + +template struct custom_value { + using char_type = typename Context::char_type; + void* value; + void (*format)(void* arg, parse_context& parse_ctx, Context& ctx); }; template struct named_arg_value { @@ -1327,11 +2081,13 @@ template struct named_arg_value { size_t size; }; -template struct custom_value { - using parse_context = typename Context::parse_context_type; - void* value; - void (*format)(void* arg, parse_context& parse_ctx, Context& ctx); -}; +struct custom_tag {}; + +#if !FMT_BUILTIN_TYPES +# define FMT_BUILTIN , monostate +#else +# define FMT_BUILTIN +#endif // A formatting argument value. template class value { @@ -1357,223 +2113,132 @@ template class value { named_arg_value named_args; }; - constexpr FMT_ALWAYS_INLINE value() : no_value() {} - constexpr FMT_ALWAYS_INLINE value(int val) : int_value(val) {} - constexpr FMT_ALWAYS_INLINE value(unsigned val) : uint_value(val) {} - constexpr FMT_ALWAYS_INLINE value(long long val) : long_long_value(val) {} - constexpr FMT_ALWAYS_INLINE value(unsigned long long val) - : ulong_long_value(val) {} - FMT_ALWAYS_INLINE value(int128_opt val) : int128_value(val) {} - FMT_ALWAYS_INLINE value(uint128_opt val) : uint128_value(val) {} - constexpr FMT_ALWAYS_INLINE value(float val) : float_value(val) {} - constexpr FMT_ALWAYS_INLINE value(double val) : double_value(val) {} - FMT_ALWAYS_INLINE value(long double val) : long_double_value(val) {} - constexpr FMT_ALWAYS_INLINE value(bool val) : bool_value(val) {} - constexpr FMT_ALWAYS_INLINE value(char_type val) : char_value(val) {} - FMT_CONSTEXPR FMT_ALWAYS_INLINE value(const char_type* val) { - string.data = val; - if (is_constant_evaluated()) string.size = {}; + constexpr FMT_INLINE value() : no_value() {} + constexpr FMT_INLINE value(signed char x) : int_value(x) {} + constexpr FMT_INLINE value(unsigned char x FMT_BUILTIN) : uint_value(x) {} + constexpr FMT_INLINE value(signed short x) : int_value(x) {} + constexpr FMT_INLINE value(unsigned short x FMT_BUILTIN) : uint_value(x) {} + constexpr FMT_INLINE value(int x) : int_value(x) {} + constexpr FMT_INLINE value(unsigned x FMT_BUILTIN) : uint_value(x) {} + FMT_CONSTEXPR FMT_INLINE value(long x FMT_BUILTIN) : value(long_type(x)) {} + FMT_CONSTEXPR FMT_INLINE value(unsigned long x FMT_BUILTIN) + : value(ulong_type(x)) {} + constexpr FMT_INLINE value(long long x FMT_BUILTIN) : long_long_value(x) {} + constexpr FMT_INLINE value(unsigned long long x FMT_BUILTIN) + : ulong_long_value(x) {} + FMT_INLINE value(int128_opt x FMT_BUILTIN) : int128_value(x) {} + FMT_INLINE value(uint128_opt x FMT_BUILTIN) : uint128_value(x) {} + constexpr FMT_INLINE value(bool x FMT_BUILTIN) : bool_value(x) {} + + template + constexpr FMT_INLINE value(bitint x FMT_BUILTIN) : long_long_value(x) { + static_assert(N <= 64, "unsupported _BitInt"); } - FMT_CONSTEXPR FMT_ALWAYS_INLINE value(basic_string_view val) { - string.data = val.data(); - string.size = val.size(); + template + constexpr FMT_INLINE value(ubitint x FMT_BUILTIN) : ulong_long_value(x) { + static_assert(N <= 64, "unsupported _BitInt"); } - FMT_ALWAYS_INLINE value(const void* val) : pointer(val) {} + + template ::value)> + constexpr FMT_INLINE value(T x FMT_BUILTIN) : char_value(x) { + static_assert( + std::is_same::value || std::is_same::value, + "mixing character types is disallowed"); + } + + constexpr FMT_INLINE value(float x FMT_BUILTIN) : float_value(x) {} + constexpr FMT_INLINE value(double x FMT_BUILTIN) : double_value(x) {} + FMT_INLINE value(long double x FMT_BUILTIN) : long_double_value(x) {} + + FMT_CONSTEXPR FMT_INLINE value(char_type* x FMT_BUILTIN) { + string.data = x; + if (is_constant_evaluated()) string.size = 0; + } + FMT_CONSTEXPR FMT_INLINE value(const char_type* x FMT_BUILTIN) { + string.data = x; + if (is_constant_evaluated()) string.size = 0; + } + template , + FMT_ENABLE_IF(!std::is_pointer::value)> + FMT_CONSTEXPR value(const T& x FMT_BUILTIN) { + static_assert(std::is_same::value, + "mixing character types is disallowed"); + auto sv = to_string_view(x); + string.data = sv.data(); + string.size = sv.size(); + } + FMT_INLINE value(void* x FMT_BUILTIN) : pointer(x) {} + FMT_INLINE value(const void* x FMT_BUILTIN) : pointer(x) {} + FMT_INLINE value(volatile void* x FMT_BUILTIN) + : pointer(const_cast(x)) {} + FMT_INLINE value(const volatile void* x FMT_BUILTIN) + : pointer(const_cast(x)) {} + FMT_INLINE value(nullptr_t) : pointer(nullptr) {} + + template ::value || + std::is_member_pointer::value)> + value(const T&) { + // Formatting of arbitrary pointers is disallowed. If you want to format a + // pointer cast it to `void*` or `const void*`. In particular, this forbids + // formatting of `[const] volatile char*` printed as bool by iostreams. + static_assert(sizeof(T) == 0, + "formatting of non-void pointers is disallowed"); + } + + template ::value)> + value(const T& x) : value(format_as(x)) {} + template ::value)> + value(const T& x) : value(formatter::format_as(x)) {} + + template ::value)> + value(const T& named_arg) : value(named_arg.value) {} + + template ::value || !FMT_BUILTIN_TYPES)> + FMT_CONSTEXPR20 FMT_INLINE value(T& x) : value(x, custom_tag()) {} + FMT_ALWAYS_INLINE value(const named_arg_info* args, size_t size) : named_args{args, size} {} - template FMT_CONSTEXPR20 FMT_ALWAYS_INLINE value(T& val) { + private: + template ())> + FMT_CONSTEXPR value(T& x, custom_tag) { using value_type = remove_const_t; // T may overload operator& e.g. std::vector::reference in libc++. + if (!is_constant_evaluated()) { + custom.value = + const_cast(&reinterpret_cast(x)); + } else { + custom.value = nullptr; #if defined(__cpp_if_constexpr) - if constexpr (std::is_same::value) - custom.value = const_cast(&val); + if constexpr (std::is_same*>::value) + custom.value = const_cast(&x); #endif - if (!is_constant_evaluated()) - custom.value = const_cast(&reinterpret_cast(val)); - // Get the formatter type through the context to allow different contexts - // have different extension points, e.g. `formatter` for `format` and - // `printf_formatter` for `printf`. - custom.format = format_custom_arg< - value_type, typename Context::template formatter_type>; + } + custom.format = format_custom>; + } + + template ())> + FMT_CONSTEXPR value(const T&, custom_tag) { + // Cannot format an argument; to make type T formattable provide a + // formatter specialization: https://fmt.dev/latest/api.html#udt. + type_is_unformattable_for _; } - value(unformattable); - value(unformattable_char); - value(unformattable_pointer); - private: // Formats an argument of a custom type, such as a user-defined class. template - static void format_custom_arg(void* arg, - typename Context::parse_context_type& parse_ctx, - Context& ctx) { + static void format_custom(void* arg, parse_context& parse_ctx, + Context& ctx) { auto f = Formatter(); parse_ctx.advance_to(f.parse(parse_ctx)); using qualified_type = - conditional_t(), const T, T>; + conditional_t(), const T, T>; // format must be const for compatibility with std::format and compilation. const auto& cf = f; ctx.advance_to(cf.format(*static_cast(arg), ctx)); } }; -// To minimize the number of types we need to deal with, long is translated -// either to int or to long long depending on its size. -enum { long_short = sizeof(long) == sizeof(int) }; -using long_type = conditional_t; -using ulong_type = conditional_t; - -template struct format_as_result { - template ::value || std::is_class::value)> - static auto map(U*) -> remove_cvref_t()))>; - static auto map(...) -> void; - - using type = decltype(map(static_cast(nullptr))); -}; -template using format_as_t = typename format_as_result::type; - -template -struct has_format_as - : bool_constant, void>::value> {}; - -#define FMT_MAP_API FMT_CONSTEXPR FMT_ALWAYS_INLINE - -// Maps formatting arguments to core types. -// arg_mapper reports errors by returning unformattable instead of using -// static_assert because it's used in the is_formattable trait. -template struct arg_mapper { - using char_type = typename Context::char_type; - - FMT_MAP_API auto map(signed char val) -> int { return val; } - FMT_MAP_API auto map(unsigned char val) -> unsigned { return val; } - FMT_MAP_API auto map(short val) -> int { return val; } - FMT_MAP_API auto map(unsigned short val) -> unsigned { return val; } - FMT_MAP_API auto map(int val) -> int { return val; } - FMT_MAP_API auto map(unsigned val) -> unsigned { return val; } - FMT_MAP_API auto map(long val) -> long_type { return val; } - FMT_MAP_API auto map(unsigned long val) -> ulong_type { return val; } - FMT_MAP_API auto map(long long val) -> long long { return val; } - FMT_MAP_API auto map(unsigned long long val) -> unsigned long long { - return val; - } - FMT_MAP_API auto map(int128_opt val) -> int128_opt { return val; } - FMT_MAP_API auto map(uint128_opt val) -> uint128_opt { return val; } - FMT_MAP_API auto map(bool val) -> bool { return val; } - - template ::value || - std::is_same::value)> - FMT_MAP_API auto map(T val) -> char_type { - return val; - } - template ::value || -#ifdef __cpp_char8_t - std::is_same::value || -#endif - std::is_same::value || - std::is_same::value) && - !std::is_same::value, - int> = 0> - FMT_MAP_API auto map(T) -> unformattable_char { - return {}; - } - - FMT_MAP_API auto map(float val) -> float { return val; } - FMT_MAP_API auto map(double val) -> double { return val; } - FMT_MAP_API auto map(long double val) -> long double { return val; } - - FMT_MAP_API auto map(char_type* val) -> const char_type* { return val; } - FMT_MAP_API auto map(const char_type* val) -> const char_type* { return val; } - template , - FMT_ENABLE_IF(std::is_same::value && - !std::is_pointer::value)> - FMT_MAP_API auto map(const T& val) -> basic_string_view { - return to_string_view(val); - } - template , - FMT_ENABLE_IF(!std::is_same::value && - !std::is_pointer::value)> - FMT_MAP_API auto map(const T&) -> unformattable_char { - return {}; - } - - FMT_MAP_API auto map(void* val) -> const void* { return val; } - FMT_MAP_API auto map(const void* val) -> const void* { return val; } - FMT_MAP_API auto map(volatile void* val) -> const void* { - return const_cast(val); - } - FMT_MAP_API auto map(const volatile void* val) -> const void* { - return const_cast(val); - } - FMT_MAP_API auto map(std::nullptr_t val) -> const void* { return val; } - - // Use SFINAE instead of a const T* parameter to avoid a conflict with the - // array overload. - template < - typename T, - FMT_ENABLE_IF( - std::is_pointer::value || std::is_member_pointer::value || - std::is_function::type>::value || - (std::is_array::value && - !std::is_convertible::value))> - FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer { - return {}; - } - - template ::value)> - FMT_MAP_API auto map(const T (&values)[N]) -> const T (&)[N] { - return values; - } - - // Only map owning types because mapping views can be unsafe. - template , - FMT_ENABLE_IF(std::is_arithmetic::value)> - FMT_MAP_API auto map(const T& val) -> decltype(FMT_DECLTYPE_THIS map(U())) { - return map(format_as(val)); - } - - template > - struct formattable : bool_constant() || - (has_formatter::value && - !std::is_const::value)> {}; - - template ::value)> - FMT_MAP_API auto do_map(T& val) -> T& { - return val; - } - template ::value)> - FMT_MAP_API auto do_map(T&) -> unformattable { - return {}; - } - - // is_fundamental is used to allow formatters for extended FP types. - template , - FMT_ENABLE_IF( - (std::is_class::value || std::is_enum::value || - std::is_union::value || std::is_fundamental::value) && - !has_to_string_view::value && !is_char::value && - !is_named_arg::value && !std::is_integral::value && - !std::is_arithmetic>::value)> - FMT_MAP_API auto map(T& val) -> decltype(FMT_DECLTYPE_THIS do_map(val)) { - return do_map(val); - } - - template ::value)> - FMT_MAP_API auto map(const T& named_arg) - -> decltype(FMT_DECLTYPE_THIS map(named_arg.value)) { - return map(named_arg.value); - } - - auto map(...) -> unformattable { return {}; } -}; - -// A type constant after applying arg_mapper. -template -using mapped_type_constant = - type_constant().map(std::declval())), - typename Context::char_type>; - enum { packed_arg_bits = 4 }; // Maximum number of arguments with packed types. enum { max_packed_args = 62 / packed_arg_bits }; @@ -1587,19 +2252,28 @@ template <> struct is_output_iterator : std::true_type {}; template struct is_output_iterator< - It, T, void_t()++ = std::declval())>> + It, T, + void_t&>()++ = std::declval())>> : std::true_type {}; +#ifndef FMT_USE_LOCALE +# define FMT_USE_LOCALE (FMT_OPTIMIZE_SIZE <= 1) +#endif + // A type-erased reference to an std::locale to avoid a heavy include. -class locale_ref { +struct locale_ref { +#if FMT_USE_LOCALE private: const void* locale_; // A type-erased pointer to std::locale. public: constexpr locale_ref() : locale_(nullptr) {} - template explicit locale_ref(const Locale& loc); - explicit operator bool() const noexcept { return locale_ != nullptr; } + template + locale_ref(const Locale& loc); + + inline explicit operator bool() const noexcept { return locale_ != nullptr; } +#endif // FMT_USE_LOCALE template auto get() const -> Locale; }; @@ -1610,131 +2284,157 @@ template constexpr auto encode_types() -> unsigned long long { template constexpr auto encode_types() -> unsigned long long { - return static_cast(mapped_type_constant::value) | + return static_cast(stored_type_constant::value) | (encode_types() << packed_arg_bits); } template -constexpr unsigned long long make_descriptor() { +constexpr auto make_descriptor() -> unsigned long long { return NUM_ARGS <= max_packed_args ? encode_types() : is_unpacked_bit | NUM_ARGS; } -// This type is intentionally undefined, only used for errors. -template -#if FMT_CLANG_VERSION && FMT_CLANG_VERSION <= 1500 -// https://github.com/fmtlib/fmt/issues/3796 -struct type_is_unformattable_for { -}; -#else -struct type_is_unformattable_for; -#endif - -template -FMT_CONSTEXPR auto make_arg(T& val) -> value { - using arg_type = remove_cvref_t().map(val))>; - - // Use enum instead of constexpr because the latter may generate code. - enum { - formattable_char = !std::is_same::value - }; - static_assert(formattable_char, "Mixing character types is disallowed."); - - // Formatting of arbitrary pointers is disallowed. If you want to format a - // pointer cast it to `void*` or `const void*`. In particular, this forbids - // formatting of `[const] volatile char*` printed as bool by iostreams. - enum { - formattable_pointer = !std::is_same::value - }; - static_assert(formattable_pointer, - "Formatting of non-void pointers is disallowed."); - - enum { formattable = !std::is_same::value }; -#if defined(__cpp_if_constexpr) - if constexpr (!formattable) - type_is_unformattable_for _; -#endif - static_assert( - formattable, - "Cannot format an argument. To make type T formattable provide a " - "formatter specialization: https://fmt.dev/latest/api.html#udt"); - return {arg_mapper().map(val)}; -} - -template -FMT_CONSTEXPR auto make_arg(T& val) -> basic_format_arg { - auto arg = basic_format_arg(); - arg.type_ = mapped_type_constant::value; - arg.value_ = make_arg(val); - return arg; -} - -template -FMT_CONSTEXPR inline auto make_arg(T& val) -> basic_format_arg { - return make_arg(val); -} - -template +template using arg_t = conditional_t, basic_format_arg>; -template ::value)> -void init_named_arg(named_arg_info*, int& arg_index, int&, const T&) { - ++arg_index; -} -template ::value)> -void init_named_arg(named_arg_info* named_args, int& arg_index, - int& named_arg_index, const T& arg) { - named_args[named_arg_index++] = {arg.name, arg_index++}; -} - -// An array of references to arguments. It can be implicitly converted to -// `fmt::basic_format_args` for passing into type-erased formatting functions -// such as `fmt::vformat`. -template -struct format_arg_store { +struct named_arg_store { // args_[0].named_args points to named_args to avoid bloating format_args. - // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. - static constexpr size_t ARGS_ARR_SIZE = 1 + (NUM_ARGS != 0 ? NUM_ARGS : +1); - - arg_t args[ARGS_ARR_SIZE]; + arg_t args[1 + NUM_ARGS]; named_arg_info named_args[NUM_NAMED_ARGS]; template - FMT_MAP_API format_arg_store(T&... values) - : args{{named_args, NUM_NAMED_ARGS}, - make_arg(values)...} { - using dummy = int[]; + FMT_CONSTEXPR FMT_ALWAYS_INLINE named_arg_store(T&... values) + : args{{named_args, NUM_NAMED_ARGS}, values...} { int arg_index = 0, named_arg_index = 0; - (void)dummy{ - 0, - (init_named_arg(named_args, arg_index, named_arg_index, values), 0)...}; + FMT_APPLY_VARIADIC( + init_named_arg(named_args, arg_index, named_arg_index, values)); } - format_arg_store(format_arg_store&& rhs) { + named_arg_store(named_arg_store&& rhs) { args[0] = {named_args, NUM_NAMED_ARGS}; - for (size_t i = 1; i < ARGS_ARR_SIZE; ++i) args[i] = rhs.args[i]; + for (size_t i = 1; i < sizeof(args) / sizeof(*args); ++i) + args[i] = rhs.args[i]; for (size_t i = 0; i < NUM_NAMED_ARGS; ++i) named_args[i] = rhs.named_args[i]; } - format_arg_store(const format_arg_store& rhs) = delete; - format_arg_store& operator=(const format_arg_store& rhs) = delete; - format_arg_store& operator=(format_arg_store&& rhs) = delete; + named_arg_store(const named_arg_store& rhs) = delete; + named_arg_store& operator=(const named_arg_store& rhs) = delete; + named_arg_store& operator=(named_arg_store&& rhs) = delete; + operator const arg_t*() const { return args + 1; } }; -// A specialization of format_arg_store without named arguments. -// It is a plain struct to reduce binary size in debug mode. -template -struct format_arg_store { +// An array of references to arguments. It can be implicitly converted to +// `basic_format_args` for passing into type-erased formatting functions +// such as `vformat`. It is a plain struct to reduce binary size in debug mode. +template +struct format_arg_store { // +1 to workaround a bug in gcc 7.5 that causes duplicated-branches warning. - arg_t args[NUM_ARGS != 0 ? NUM_ARGS : +1]; + using type = + conditional_t[max_of(1, NUM_ARGS)], + named_arg_store>; + type args; }; +// TYPE can be different from type_constant, e.g. for __float128. +template struct native_formatter { + private: + dynamic_format_specs specs_; + + public: + using nonlocking = void; + + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { + if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin(); + auto end = parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, TYPE); + if (const_check(TYPE == type::char_type)) check_char_specs(specs_); + return end; + } + + template + FMT_CONSTEXPR void set_debug_format(bool set = true) { + specs_.set_type(set ? presentation_type::debug : presentation_type::none); + } + + FMT_PRAGMA_CLANG(diagnostic ignored "-Wundefined-inline") + template + FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const + -> decltype(ctx.out()); +}; + +template +struct locking + : bool_constant::value == type::custom_type> {}; +template +struct locking>::nonlocking>> + : std::false_type {}; + +template FMT_CONSTEXPR inline auto is_locking() -> bool { + return locking::value; +} +template +FMT_CONSTEXPR inline auto is_locking() -> bool { + return locking::value || is_locking(); +} + +FMT_API void vformat_to(buffer& buf, string_view fmt, format_args args, + locale_ref loc = {}); + +#if FMT_WIN32 +FMT_API void vprint_mojibake(FILE*, string_view, format_args, bool); +#else // format_args is passed by reference since it is defined later. +inline void vprint_mojibake(FILE*, string_view, const format_args&, bool) {} +#endif } // namespace detail + +// The main public API. + +template +FMT_CONSTEXPR void parse_context::do_check_arg_id(int arg_id) { + // Argument id is only checked at compile time during parsing because + // formatting has its own validation. + if (detail::is_constant_evaluated() && use_constexpr_cast) { + auto ctx = static_cast*>(this); + if (arg_id >= ctx->num_args()) report_error("argument not found"); + } +} + +template +FMT_CONSTEXPR void parse_context::check_dynamic_spec(int arg_id) { + using detail::compile_parse_context; + if (detail::is_constant_evaluated() && use_constexpr_cast) + static_cast*>(this)->check_dynamic_spec(arg_id); +} + FMT_BEGIN_EXPORT +// An output iterator that appends to a buffer. It is used instead of +// back_insert_iterator to reduce symbol sizes and avoid dependency. +template class basic_appender { + protected: + detail::buffer* container; + + public: + using container_type = detail::buffer; + + FMT_CONSTEXPR basic_appender(detail::buffer& buf) : container(&buf) {} + + FMT_CONSTEXPR20 auto operator=(T c) -> basic_appender& { + container->push_back(c); + return *this; + } + FMT_CONSTEXPR20 auto operator*() -> basic_appender& { return *this; } + FMT_CONSTEXPR20 auto operator++() -> basic_appender& { return *this; } + FMT_CONSTEXPR20 auto operator++(int) -> basic_appender { return *this; } +}; + // A formatting argument. Context is a template parameter for the compiled API // where output can be unbuffered. template class basic_format_arg { @@ -1742,48 +2442,35 @@ template class basic_format_arg { detail::value value_; detail::type type_; - template - friend FMT_CONSTEXPR auto detail::make_arg(T& value) - -> basic_format_arg; - friend class basic_format_args; - friend class dynamic_format_arg_store; using char_type = typename Context::char_type; - template - friend struct detail::format_arg_store; - - basic_format_arg(const detail::named_arg_info* args, size_t size) - : value_(args, size) {} - public: class handle { + private: + detail::custom_value custom_; + public: explicit handle(detail::custom_value custom) : custom_(custom) {} - void format(typename Context::parse_context_type& parse_ctx, - Context& ctx) const { + void format(parse_context& parse_ctx, Context& ctx) const { custom_.format(custom_.value, parse_ctx, ctx); } - - private: - detail::custom_value custom_; }; constexpr basic_format_arg() : type_(detail::type::none_type) {} + basic_format_arg(const detail::named_arg_info* args, size_t size) + : value_(args, size) {} + template + basic_format_arg(T&& val) + : value_(val), type_(detail::stored_type_constant::value) {} constexpr explicit operator bool() const noexcept { return type_ != detail::type::none_type; } - auto type() const -> detail::type { return type_; } - auto is_integral() const -> bool { return detail::is_integral_type(type_); } - auto is_arithmetic() const -> bool { - return detail::is_arithmetic_type(type_); - } - /** * Visits an argument dispatching to the appropriate visit method based on * the argument type. For example, if the argument type is `double` then @@ -1791,47 +2478,31 @@ template class basic_format_arg { */ template FMT_CONSTEXPR FMT_INLINE auto visit(Visitor&& vis) const -> decltype(vis(0)) { + using detail::map; switch (type_) { - case detail::type::none_type: - break; - case detail::type::int_type: - return vis(value_.int_value); - case detail::type::uint_type: - return vis(value_.uint_value); - case detail::type::long_long_type: - return vis(value_.long_long_value); - case detail::type::ulong_long_type: - return vis(value_.ulong_long_value); - case detail::type::int128_type: - return vis(detail::convert_for_visit(value_.int128_value)); - case detail::type::uint128_type: - return vis(detail::convert_for_visit(value_.uint128_value)); - case detail::type::bool_type: - return vis(value_.bool_value); - case detail::type::char_type: - return vis(value_.char_value); - case detail::type::float_type: - return vis(value_.float_value); - case detail::type::double_type: - return vis(value_.double_value); - case detail::type::long_double_type: - return vis(value_.long_double_value); - case detail::type::cstring_type: - return vis(value_.string.data); - case detail::type::string_type: - using sv = basic_string_view; - return vis(sv(value_.string.data, value_.string.size)); - case detail::type::pointer_type: - return vis(value_.pointer); - case detail::type::custom_type: - return vis(typename basic_format_arg::handle(value_.custom)); + case detail::type::none_type: break; + case detail::type::int_type: return vis(value_.int_value); + case detail::type::uint_type: return vis(value_.uint_value); + case detail::type::long_long_type: return vis(value_.long_long_value); + case detail::type::ulong_long_type: return vis(value_.ulong_long_value); + case detail::type::int128_type: return vis(map(value_.int128_value)); + case detail::type::uint128_type: return vis(map(value_.uint128_value)); + case detail::type::bool_type: return vis(value_.bool_value); + case detail::type::char_type: return vis(value_.char_value); + case detail::type::float_type: return vis(value_.float_value); + case detail::type::double_type: return vis(value_.double_value); + case detail::type::long_double_type: return vis(value_.long_double_value); + case detail::type::cstring_type: return vis(value_.string.data); + case detail::type::string_type: return vis(value_.string.str()); + case detail::type::pointer_type: return vis(value_.pointer); + case detail::type::custom_type: return vis(handle(value_.custom)); } return vis(monostate()); } auto format_custom(const char_type* parse_begin, - typename Context::parse_context_type& parse_ctx, - Context& ctx) -> bool { + parse_context& parse_ctx, Context& ctx) + -> bool { if (type_ != detail::type::custom_type) return false; parse_ctx.advance_to(parse_begin); value_.custom.format(value_.custom.value, parse_ctx, ctx); @@ -1839,12 +2510,6 @@ template class basic_format_arg { } }; -template -FMT_DEPRECATED FMT_CONSTEXPR auto visit_format_arg( - Visitor&& vis, const basic_format_arg& arg) -> decltype(vis(0)) { - return arg.visit(static_cast(vis)); -} - /** * A view of a collection of formatting arguments. To avoid lifetime issues it * should only be used as a parameter type in type-erased functions such as @@ -1854,10 +2519,6 @@ FMT_DEPRECATED FMT_CONSTEXPR auto visit_format_arg( * fmt::format_args args = fmt::make_format_args(); // Dangling reference */ template class basic_format_args { - public: - using size_type = int; - using format_arg = basic_format_arg; - private: // A descriptor that contains information about formatting arguments. // If the number of arguments is less or equal to max_packed_args then @@ -1871,7 +2532,7 @@ template class basic_format_args { // may require more code (at least on x86-64) even if the same amount of // data is actually copied to stack. It saves ~10% on the bloat test. const detail::value* values_; - const format_arg* args_; + const basic_format_arg* args_; }; constexpr auto is_packed() const -> bool { @@ -1883,48 +2544,50 @@ template class basic_format_args { FMT_CONSTEXPR auto type(int index) const -> detail::type { int shift = index * detail::packed_arg_bits; - unsigned int mask = (1 << detail::packed_arg_bits) - 1; + unsigned mask = (1 << detail::packed_arg_bits) - 1; return static_cast((desc_ >> shift) & mask); } + template + using store = + detail::format_arg_store; + public: + using format_arg = basic_format_arg; + constexpr basic_format_args() : desc_(0), args_(nullptr) {} /// Constructs a `basic_format_args` object from `format_arg_store`. - template constexpr FMT_ALWAYS_INLINE basic_format_args( - const detail::format_arg_store& - store) - : desc_(DESC), values_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {} + const store& s) + : desc_(DESC | (NUM_NAMED_ARGS != 0 ? +detail::has_named_args_bit : 0)), + values_(s.args) {} - template detail::max_packed_args)> - constexpr basic_format_args( - const detail::format_arg_store& - store) - : desc_(DESC), args_(store.args + (NUM_NAMED_ARGS != 0 ? 1 : 0)) {} - - /// Constructs a `basic_format_args` object from `dynamic_format_arg_store`. - constexpr basic_format_args(const dynamic_format_arg_store& store) - : desc_(store.get_types()), args_(store.data()) {} + constexpr basic_format_args(const store& s) + : desc_(DESC | (NUM_NAMED_ARGS != 0 ? +detail::has_named_args_bit : 0)), + args_(s.args) {} /// Constructs a `basic_format_args` object from a dynamic list of arguments. - constexpr basic_format_args(const format_arg* args, int count) - : desc_(detail::is_unpacked_bit | detail::to_unsigned(count)), + constexpr basic_format_args(const format_arg* args, int count, + bool has_named = false) + : desc_(detail::is_unpacked_bit | detail::to_unsigned(count) | + (has_named ? +detail::has_named_args_bit : 0)), args_(args) {} /// Returns the argument with the specified id. FMT_CONSTEXPR auto get(int id) const -> format_arg { - format_arg arg; + auto arg = format_arg(); if (!is_packed()) { if (id < max_size()) arg = args_[id]; return arg; } if (static_cast(id) >= detail::max_packed_args) return arg; arg.type_ = type(id); - if (arg.type_ == detail::type::none_type) return arg; - arg.value_ = values_[id]; + if (arg.type_ != detail::type::none_type) arg.value_ = values_[id]; return arg; } @@ -1953,11 +2616,10 @@ template class basic_format_args { }; // A formatting context. -class context { +class context : private detail::locale_ref { private: appender out_; - basic_format_args args_; - detail::locale_ref loc_; + format_args args_; public: /// The character type for the output. @@ -1965,955 +2627,40 @@ class context { using iterator = appender; using format_arg = basic_format_arg; - using parse_context_type = basic_format_parse_context; - template using formatter_type = formatter; + using parse_context_type FMT_DEPRECATED = parse_context<>; + template using formatter_type FMT_DEPRECATED = formatter; + enum { builtin_types = FMT_BUILTIN_TYPES }; - /// Constructs a `basic_format_context` object. References to the arguments - /// are stored in the object so make sure they have appropriate lifetimes. - FMT_CONSTEXPR context(iterator out, basic_format_args ctx_args, + /// Constructs a `context` object. References to the arguments are stored + /// in the object so make sure they have appropriate lifetimes. + FMT_CONSTEXPR context(iterator out, format_args args, detail::locale_ref loc = {}) - : out_(out), args_(ctx_args), loc_(loc) {} + : locale_ref(loc), out_(out), args_(args) {} context(context&&) = default; context(const context&) = delete; void operator=(const context&) = delete; FMT_CONSTEXPR auto arg(int id) const -> format_arg { return args_.get(id); } - auto arg(string_view name) -> format_arg { return args_.get(name); } - FMT_CONSTEXPR auto arg_id(string_view name) -> int { + inline auto arg(string_view name) const -> format_arg { + return args_.get(name); + } + FMT_CONSTEXPR auto arg_id(string_view name) const -> int { return args_.get_id(name); } - auto args() const -> const basic_format_args& { return args_; } // Returns an iterator to the beginning of the output range. - FMT_CONSTEXPR auto out() -> iterator { return out_; } + FMT_CONSTEXPR auto out() const -> iterator { return out_; } // Advances the begin iterator to `it`. - void advance_to(iterator) {} + FMT_CONSTEXPR void advance_to(iterator) {} - FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; } -}; - -template class generic_context; - -// Longer aliases for C++20 compatibility. -template -using basic_format_context = - conditional_t::value, context, - generic_context>; -using format_context = context; - -template -using buffered_context = basic_format_context, Char>; - -template -using is_formattable = bool_constant>() - .map(std::declval()))>::value>; - -#if FMT_USE_CONCEPTS -template -concept formattable = is_formattable, Char>::value; -#endif - -/** - * Constructs an object that stores references to arguments and can be - * implicitly converted to `format_args`. `Context` can be omitted in which case - * it defaults to `format_context`. See `arg` for lifetime considerations. - */ -// Take arguments by lvalue references to avoid some lifetime issues, e.g. -// auto args = make_format_args(std::string()); -template (), - unsigned long long DESC = detail::make_descriptor(), - FMT_ENABLE_IF(NUM_NAMED_ARGS == 0)> -constexpr FMT_ALWAYS_INLINE auto make_format_args(T&... args) - -> detail::format_arg_store { - return {{detail::make_arg( - args)...}}; -} - -#ifndef FMT_DOC -template (), - unsigned long long DESC = - detail::make_descriptor() | - static_cast(detail::has_named_args_bit), - FMT_ENABLE_IF(NUM_NAMED_ARGS != 0)> -constexpr auto make_format_args(T&... args) - -> detail::format_arg_store { - return {args...}; -} -#endif - -/** - * Returns a named argument to be used in a formatting function. - * It should only be used in a call to a formatting function or - * `dynamic_format_arg_store::push_back`. - * - * **Example**: - * - * fmt::print("The answer is {answer}.", fmt::arg("answer", 42)); - */ -template -inline auto arg(const Char* name, const T& arg) -> detail::named_arg { - static_assert(!detail::is_named_arg(), "nested named arguments"); - return {name, arg}; -} -FMT_END_EXPORT - -/// An alias for `basic_format_args`. -// A separate type would result in shorter symbols but break ABI compatibility -// between clang and gcc on ARM (#1919). -FMT_EXPORT using format_args = basic_format_args; - -// We cannot use enum classes as bit fields because of a gcc bug, so we put them -// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414). -// Additionally, if an underlying type is specified, older gcc incorrectly warns -// that the type is too small. Both bugs are fixed in gcc 9.3. -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903 -# define FMT_ENUM_UNDERLYING_TYPE(type) -#else -# define FMT_ENUM_UNDERLYING_TYPE(type) : type -#endif -namespace align { -enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center, - numeric}; -} -using align_t = align::type; -namespace sign { -enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space}; -} -using sign_t = sign::type; - -namespace detail { - -template -using unsigned_char = typename conditional_t::value, - std::make_unsigned, - type_identity>::type; - -// Character (code unit) type is erased to prevent template bloat. -struct fill_t { - private: - enum { max_size = 4 }; - char data_[max_size] = {' '}; - unsigned char size_ = 1; - - public: - template - FMT_CONSTEXPR void operator=(basic_string_view s) { - auto size = s.size(); - size_ = static_cast(size); - if (size == 1) { - unsigned uchar = static_cast>(s[0]); - data_[0] = static_cast(uchar); - data_[1] = static_cast(uchar >> 8); - return; - } - FMT_ASSERT(size <= max_size, "invalid fill"); - for (size_t i = 0; i < size; ++i) data_[i] = static_cast(s[i]); - } - - FMT_CONSTEXPR void operator=(char c) { - data_[0] = c; - size_ = 1; - } - - constexpr auto size() const -> size_t { return size_; } - - template constexpr auto get() const -> Char { - using uchar = unsigned char; - return static_cast(static_cast(data_[0]) | - (static_cast(data_[1]) << 8)); - } - - template ::value)> - constexpr auto data() const -> const Char* { - return data_; - } - template ::value)> - constexpr auto data() const -> const Char* { - return nullptr; - } -}; -} // namespace detail - -enum class presentation_type : unsigned char { - // Common specifiers: - none = 0, - debug = 1, // '?' - string = 2, // 's' (string, bool) - - // Integral, bool and character specifiers: - dec = 3, // 'd' - hex, // 'x' or 'X' - oct, // 'o' - bin, // 'b' or 'B' - chr, // 'c' - - // String and pointer specifiers: - pointer = 3, // 'p' - - // Floating-point specifiers: - exp = 1, // 'e' or 'E' (1 since there is no FP debug presentation) - fixed, // 'f' or 'F' - general, // 'g' or 'G' - hexfloat // 'a' or 'A' -}; - -// Format specifiers for built-in and string types. -struct format_specs { - int width; - int precision; - presentation_type type; - align_t align : 4; - sign_t sign : 3; - bool upper : 1; // An uppercase version e.g. 'X' for 'x'. - bool alt : 1; // Alternate form ('#'). - bool localized : 1; - detail::fill_t fill; - - constexpr format_specs() - : width(0), - precision(-1), - type(presentation_type::none), - align(align::none), - sign(sign::none), - upper(false), - alt(false), - localized(false) {} -}; - -namespace detail { - -enum class arg_id_kind { none, index, name }; - -// An argument reference. -template struct arg_ref { - FMT_CONSTEXPR arg_ref() : kind(arg_id_kind::none), val() {} - - FMT_CONSTEXPR explicit arg_ref(int index) - : kind(arg_id_kind::index), val(index) {} - FMT_CONSTEXPR explicit arg_ref(basic_string_view name) - : kind(arg_id_kind::name), val(name) {} - - FMT_CONSTEXPR auto operator=(int idx) -> arg_ref& { - kind = arg_id_kind::index; - val.index = idx; - return *this; - } - - arg_id_kind kind; - union value { - FMT_CONSTEXPR value(int idx = 0) : index(idx) {} - FMT_CONSTEXPR value(basic_string_view n) : name(n) {} - - int index; - basic_string_view name; - } val; -}; - -// Format specifiers with width and precision resolved at formatting rather -// than parsing time to allow reusing the same parsed specifiers with -// different sets of arguments (precompilation of format strings). -template struct dynamic_format_specs : format_specs { - arg_ref width_ref; - arg_ref precision_ref; -}; - -// Converts a character to ASCII. Returns '\0' on conversion failure. -template ::value)> -constexpr auto to_ascii(Char c) -> char { - return c <= 0xff ? static_cast(c) : '\0'; -} - -// Returns the number of code units in a code point or 1 on error. -template -FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int { - if (const_check(sizeof(Char) != 1)) return 1; - auto c = static_cast(*begin); - return static_cast((0x3a55000000000000ull >> (2 * (c >> 3))) & 0x3) + 1; -} - -// Return the result via the out param to workaround gcc bug 77539. -template -FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool { - for (out = first; out != last; ++out) { - if (*out == value) return true; - } - return false; -} - -template <> -inline auto find(const char* first, const char* last, char value, - const char*& out) -> bool { - out = - static_cast(memchr(first, value, to_unsigned(last - first))); - return out != nullptr; -} - -// Parses the range [begin, end) as an unsigned integer. This function assumes -// that the range is non-empty and the first character is a digit. -template -FMT_CONSTEXPR auto parse_nonnegative_int(const Char*& begin, const Char* end, - int error_value) noexcept -> int { - FMT_ASSERT(begin != end && '0' <= *begin && *begin <= '9', ""); - unsigned value = 0, prev = 0; - auto p = begin; - do { - prev = value; - value = value * 10 + unsigned(*p - '0'); - ++p; - } while (p != end && '0' <= *p && *p <= '9'); - auto num_digits = p - begin; - begin = p; - int digits10 = static_cast(sizeof(int) * CHAR_BIT * 3 / 10); - if (num_digits <= digits10) return static_cast(value); - // Check for overflow. - unsigned max = INT_MAX; - return num_digits == digits10 + 1 && - prev * 10ull + unsigned(p[-1] - '0') <= max - ? static_cast(value) - : error_value; -} - -FMT_CONSTEXPR inline auto parse_align(char c) -> align_t { - switch (c) { - case '<': - return align::left; - case '>': - return align::right; - case '^': - return align::center; - } - return align::none; -} - -template constexpr auto is_name_start(Char c) -> bool { - return ('a' <= c && c <= 'z') || ('A' <= c && c <= 'Z') || c == '_'; -} - -template -FMT_CONSTEXPR auto do_parse_arg_id(const Char* begin, const Char* end, - Handler&& handler) -> const Char* { - Char c = *begin; - if (c >= '0' && c <= '9') { - int index = 0; - if (c != '0') - index = parse_nonnegative_int(begin, end, INT_MAX); - else - ++begin; - if (begin == end || (*begin != '}' && *begin != ':')) - report_error("invalid format string"); - else - handler.on_index(index); - return begin; - } - if (!is_name_start(c)) { - report_error("invalid format string"); - return begin; - } - auto it = begin; - do { - ++it; - } while (it != end && (is_name_start(*it) || ('0' <= *it && *it <= '9'))); - handler.on_name({begin, to_unsigned(it - begin)}); - return it; -} - -template -FMT_CONSTEXPR auto parse_arg_id(const Char* begin, const Char* end, - Handler&& handler) -> const Char* { - FMT_ASSERT(begin != end, ""); - Char c = *begin; - if (c != '}' && c != ':') return do_parse_arg_id(begin, end, handler); - handler.on_auto(); - return begin; -} - -template struct dynamic_spec_id_handler { - basic_format_parse_context& ctx; - arg_ref& ref; - - FMT_CONSTEXPR void on_auto() { - int id = ctx.next_arg_id(); - ref = arg_ref(id); - ctx.check_dynamic_spec(id); - } - FMT_CONSTEXPR void on_index(int id) { - ref = arg_ref(id); - ctx.check_arg_id(id); - ctx.check_dynamic_spec(id); - } - FMT_CONSTEXPR void on_name(basic_string_view id) { - ref = arg_ref(id); - ctx.check_arg_id(id); - } -}; - -// Parses [integer | "{" [arg_id] "}"]. -template -FMT_CONSTEXPR auto parse_dynamic_spec(const Char* begin, const Char* end, - int& value, arg_ref& ref, - basic_format_parse_context& ctx) - -> const Char* { - FMT_ASSERT(begin != end, ""); - if ('0' <= *begin && *begin <= '9') { - int val = parse_nonnegative_int(begin, end, -1); - if (val != -1) - value = val; - else - report_error("number is too big"); - } else if (*begin == '{') { - ++begin; - auto handler = dynamic_spec_id_handler{ctx, ref}; - if (begin != end) begin = parse_arg_id(begin, end, handler); - if (begin != end && *begin == '}') return ++begin; - report_error("invalid format string"); - } - return begin; -} - -template -FMT_CONSTEXPR auto parse_precision(const Char* begin, const Char* end, - int& value, arg_ref& ref, - basic_format_parse_context& ctx) - -> const Char* { - ++begin; - if (begin == end || *begin == '}') { - report_error("invalid precision"); - return begin; - } - return parse_dynamic_spec(begin, end, value, ref, ctx); -} - -enum class state { start, align, sign, hash, zero, width, precision, locale }; - -// Parses standard format specifiers. -template -FMT_CONSTEXPR auto parse_format_specs(const Char* begin, const Char* end, - dynamic_format_specs& specs, - basic_format_parse_context& ctx, - type arg_type) -> const Char* { - auto c = '\0'; - if (end - begin > 1) { - auto next = to_ascii(begin[1]); - c = parse_align(next) == align::none ? to_ascii(*begin) : '\0'; - } else { - if (begin == end) return begin; - c = to_ascii(*begin); - } - - struct { - state current_state = state::start; - FMT_CONSTEXPR void operator()(state s, bool valid = true) { - if (current_state >= s || !valid) - report_error("invalid format specifier"); - current_state = s; - } - } enter_state; - - using pres = presentation_type; - constexpr auto integral_set = sint_set | uint_set | bool_set | char_set; - struct { - const Char*& begin; - dynamic_format_specs& specs; - type arg_type; - - FMT_CONSTEXPR auto operator()(pres pres_type, int set) -> const Char* { - if (!in(arg_type, set)) { - if (arg_type == type::none_type) return begin; - report_error("invalid format specifier"); - } - specs.type = pres_type; - return begin + 1; - } - } parse_presentation_type{begin, specs, arg_type}; - - for (;;) { - switch (c) { - case '<': - case '>': - case '^': - enter_state(state::align); - specs.align = parse_align(c); - ++begin; - break; - case '+': - case '-': - case ' ': - if (arg_type == type::none_type) return begin; - enter_state(state::sign, in(arg_type, sint_set | float_set)); - switch (c) { - case '+': - specs.sign = sign::plus; - break; - case '-': - specs.sign = sign::minus; - break; - case ' ': - specs.sign = sign::space; - break; - } - ++begin; - break; - case '#': - if (arg_type == type::none_type) return begin; - enter_state(state::hash, is_arithmetic_type(arg_type)); - specs.alt = true; - ++begin; - break; - case '0': - enter_state(state::zero); - if (!is_arithmetic_type(arg_type)) { - if (arg_type == type::none_type) return begin; - report_error("format specifier requires numeric argument"); - } - if (specs.align == align::none) { - // Ignore 0 if align is specified for compatibility with std::format. - specs.align = align::numeric; - specs.fill = '0'; - } - ++begin; - break; - case '1': - case '2': - case '3': - case '4': - case '5': - case '6': - case '7': - case '8': - case '9': - case '{': - enter_state(state::width); - begin = parse_dynamic_spec(begin, end, specs.width, specs.width_ref, ctx); - break; - case '.': - if (arg_type == type::none_type) return begin; - enter_state(state::precision, - in(arg_type, float_set | string_set | cstring_set)); - begin = parse_precision(begin, end, specs.precision, specs.precision_ref, - ctx); - break; - case 'L': - if (arg_type == type::none_type) return begin; - enter_state(state::locale, is_arithmetic_type(arg_type)); - specs.localized = true; - ++begin; - break; - case 'd': - return parse_presentation_type(pres::dec, integral_set); - case 'X': - specs.upper = true; - FMT_FALLTHROUGH; - case 'x': - return parse_presentation_type(pres::hex, integral_set); - case 'o': - return parse_presentation_type(pres::oct, integral_set); - case 'B': - specs.upper = true; - FMT_FALLTHROUGH; - case 'b': - return parse_presentation_type(pres::bin, integral_set); - case 'E': - specs.upper = true; - FMT_FALLTHROUGH; - case 'e': - return parse_presentation_type(pres::exp, float_set); - case 'F': - specs.upper = true; - FMT_FALLTHROUGH; - case 'f': - return parse_presentation_type(pres::fixed, float_set); - case 'G': - specs.upper = true; - FMT_FALLTHROUGH; - case 'g': - return parse_presentation_type(pres::general, float_set); - case 'A': - specs.upper = true; - FMT_FALLTHROUGH; - case 'a': - return parse_presentation_type(pres::hexfloat, float_set); - case 'c': - if (arg_type == type::bool_type) report_error("invalid format specifier"); - return parse_presentation_type(pres::chr, integral_set); - case 's': - return parse_presentation_type(pres::string, - bool_set | string_set | cstring_set); - case 'p': - return parse_presentation_type(pres::pointer, pointer_set | cstring_set); - case '?': - return parse_presentation_type(pres::debug, - char_set | string_set | cstring_set); - case '}': - return begin; - default: { - if (*begin == '}') return begin; - // Parse fill and alignment. - auto fill_end = begin + code_point_length(begin); - if (end - fill_end <= 0) { - report_error("invalid format specifier"); - return begin; - } - if (*begin == '{') { - report_error("invalid fill character '{'"); - return begin; - } - auto align = parse_align(to_ascii(*fill_end)); - enter_state(state::align, align != align::none); - specs.fill = - basic_string_view(begin, to_unsigned(fill_end - begin)); - specs.align = align; - begin = fill_end + 1; - } - } - if (begin == end) return begin; - c = to_ascii(*begin); - } -} - -template -FMT_CONSTEXPR auto parse_replacement_field(const Char* begin, const Char* end, - Handler&& handler) -> const Char* { - struct id_adapter { - Handler& handler; - int arg_id; - - FMT_CONSTEXPR void on_auto() { arg_id = handler.on_arg_id(); } - FMT_CONSTEXPR void on_index(int id) { arg_id = handler.on_arg_id(id); } - FMT_CONSTEXPR void on_name(basic_string_view id) { - arg_id = handler.on_arg_id(id); - } - }; - - ++begin; - if (begin == end) return handler.on_error("invalid format string"), end; - if (*begin == '}') { - handler.on_replacement_field(handler.on_arg_id(), begin); - } else if (*begin == '{') { - handler.on_text(begin, begin + 1); - } else { - auto adapter = id_adapter{handler, 0}; - begin = parse_arg_id(begin, end, adapter); - Char c = begin != end ? *begin : Char(); - if (c == '}') { - handler.on_replacement_field(adapter.arg_id, begin); - } else if (c == ':') { - begin = handler.on_format_specs(adapter.arg_id, begin + 1, end); - if (begin == end || *begin != '}') - return handler.on_error("unknown format specifier"), end; - } else { - return handler.on_error("missing '}' in format string"), end; - } - } - return begin + 1; -} - -template -FMT_CONSTEXPR void parse_format_string(basic_string_view format_str, - Handler&& handler) { - auto begin = format_str.data(); - auto end = begin + format_str.size(); - if (end - begin < 32) { - // Use a simple loop instead of memchr for small strings. - const Char* p = begin; - while (p != end) { - auto c = *p++; - if (c == '{') { - handler.on_text(begin, p - 1); - begin = p = parse_replacement_field(p - 1, end, handler); - } else if (c == '}') { - if (p == end || *p != '}') - return handler.on_error("unmatched '}' in format string"); - handler.on_text(begin, p); - begin = ++p; - } - } - handler.on_text(begin, end); - return; - } - struct writer { - FMT_CONSTEXPR void operator()(const Char* from, const Char* to) { - if (from == to) return; - for (;;) { - const Char* p = nullptr; - if (!find(from, to, Char('}'), p)) - return handler_.on_text(from, to); - ++p; - if (p == to || *p != '}') - return handler_.on_error("unmatched '}' in format string"); - handler_.on_text(from, p); - from = p + 1; - } - } - Handler& handler_; - } write = {handler}; - while (begin != end) { - // Doing two passes with memchr (one for '{' and another for '}') is up to - // 2.5x faster than the naive one-pass implementation on big format strings. - const Char* p = begin; - if (*begin != '{' && !find(begin + 1, end, Char('{'), p)) - return write(begin, end); - write(begin, p); - begin = parse_replacement_field(p, end, handler); - } -} - -template ::value> struct strip_named_arg { - using type = T; -}; -template struct strip_named_arg { - using type = remove_cvref_t; -}; - -template -FMT_VISIBILITY("hidden") // Suppress an ld warning on macOS (#3769). -FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx) - -> decltype(ctx.begin()) { - using char_type = typename ParseContext::char_type; - using context = buffered_context; - using mapped_type = conditional_t< - mapped_type_constant::value != type::custom_type, - decltype(arg_mapper().map(std::declval())), - typename strip_named_arg::type>; -#if defined(__cpp_if_constexpr) - if constexpr (std::is_default_constructible< - formatter>::value) { - return formatter().parse(ctx); - } else { - type_is_unformattable_for _; - return ctx.begin(); - } -#else - return formatter().parse(ctx); -#endif -} - -// Checks char specs and returns true iff the presentation type is char-like. -FMT_CONSTEXPR inline auto check_char_specs(const format_specs& specs) -> bool { - if (specs.type != presentation_type::none && - specs.type != presentation_type::chr && - specs.type != presentation_type::debug) { - return false; - } - if (specs.align == align::numeric || specs.sign != sign::none || specs.alt) - report_error("invalid format specifier for char"); - return true; -} - -#if FMT_USE_NONTYPE_TEMPLATE_ARGS -template -constexpr auto get_arg_index_by_name(basic_string_view name) -> int { - if constexpr (is_statically_named_arg()) { - if (name == T::name) return N; - } - if constexpr (sizeof...(Args) > 0) - return get_arg_index_by_name(name); - (void)name; // Workaround an MSVC bug about "unused" parameter. - return -1; -} -#endif - -template -FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view name) -> int { -#if FMT_USE_NONTYPE_TEMPLATE_ARGS - if constexpr (sizeof...(Args) > 0) - return get_arg_index_by_name<0, Args...>(name); -#endif - (void)name; - return -1; -} - -template class format_string_checker { - private: - using parse_context_type = compile_parse_context; - static constexpr int num_args = sizeof...(Args); - - // Format specifier parsing function. - // In the future basic_format_parse_context will replace compile_parse_context - // here and will use is_constant_evaluated and downcasting to access the data - // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1. - using parse_func = const Char* (*)(parse_context_type&); - - type types_[num_args > 0 ? static_cast(num_args) : 1]; - parse_context_type context_; - parse_func parse_funcs_[num_args > 0 ? static_cast(num_args) : 1]; - - public: - explicit FMT_CONSTEXPR format_string_checker(basic_string_view fmt) - : types_{mapped_type_constant>::value...}, - context_(fmt, num_args, types_), - parse_funcs_{&parse_format_specs...} {} - - FMT_CONSTEXPR void on_text(const Char*, const Char*) {} - - FMT_CONSTEXPR auto on_arg_id() -> int { return context_.next_arg_id(); } - FMT_CONSTEXPR auto on_arg_id(int id) -> int { - return context_.check_arg_id(id), id; - } - FMT_CONSTEXPR auto on_arg_id(basic_string_view id) -> int { -#if FMT_USE_NONTYPE_TEMPLATE_ARGS - auto index = get_arg_index_by_name(id); - if (index < 0) on_error("named argument is not found"); - return index; -#else - (void)id; - on_error("compile-time checks for named arguments require C++20 support"); - return 0; -#endif - } - - FMT_CONSTEXPR void on_replacement_field(int id, const Char* begin) { - on_format_specs(id, begin, begin); // Call parse() on empty specs. - } - - FMT_CONSTEXPR auto on_format_specs(int id, const Char* begin, const Char*) - -> const Char* { - context_.advance_to(begin); - // id >= 0 check is a workaround for gcc 10 bug (#2065). - return id >= 0 && id < num_args ? parse_funcs_[id](context_) : begin; - } - - FMT_NORETURN FMT_CONSTEXPR void on_error(const char* message) { - report_error(message); - } -}; - -// A base class for compile-time strings. -struct compile_string {}; - -template -using is_compile_string = std::is_base_of; - -// Reports a compile-time error if S is not a valid format string. -template ::value)> -FMT_ALWAYS_INLINE void check_format_string(const S&) { -#ifdef FMT_ENFORCE_COMPILE_STRING - static_assert(is_compile_string::value, - "FMT_ENFORCE_COMPILE_STRING requires all format strings to use " - "FMT_STRING."); -#endif -} -template ::value)> -void check_format_string(S format_str) { - using char_t = typename S::char_type; - FMT_CONSTEXPR auto s = basic_string_view(format_str); - using checker = format_string_checker...>; - FMT_CONSTEXPR bool error = (parse_format_string(s, checker(s)), true); - ignore_unused(error); -} - -// Report truncation to prevent silent data loss. -inline void report_truncation(bool truncated) { - if (truncated) report_error("output is truncated"); -} - -// Use vformat_args and avoid type_identity to keep symbols short and workaround -// a GCC <= 4.8 bug. -template struct vformat_args { - using type = basic_format_args>; -}; -template <> struct vformat_args { - using type = format_args; -}; - -template -void vformat_to(buffer& buf, basic_string_view fmt, - typename vformat_args::type args, locale_ref loc = {}); - -FMT_API void vprint_mojibake(FILE*, string_view, format_args, bool = false); -#ifndef _WIN32 -inline void vprint_mojibake(FILE*, string_view, format_args, bool) {} -#endif - -template struct native_formatter { - private: - dynamic_format_specs specs_; - - public: - using nonlocking = void; - - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* { - if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin(); - auto end = parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, TYPE); - if (const_check(TYPE == type::char_type)) check_char_specs(specs_); - return end; - } - - template - FMT_CONSTEXPR void set_debug_format(bool set = true) { - specs_.type = set ? presentation_type::debug : presentation_type::none; - } - - template - FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const - -> decltype(ctx.out()); -}; -} // namespace detail - -FMT_BEGIN_EXPORT - -// A formatter specialization for natively supported types. -template -struct formatter::value != - detail::type::custom_type>> - : detail::native_formatter::value> { + FMT_CONSTEXPR auto locale() const -> detail::locale_ref { return *this; } }; template struct runtime_format_string { basic_string_view str; }; -/// A compile-time format string. -template class basic_format_string { - private: - basic_string_view str_; - - public: - template < - typename S, - FMT_ENABLE_IF( - std::is_convertible>::value || - (detail::is_compile_string::value && - std::is_constructible, const S&>::value))> - FMT_CONSTEVAL FMT_ALWAYS_INLINE basic_format_string(const S& s) : str_(s) { - static_assert( - detail::count< - (std::is_base_of>::value && - std::is_reference::value)...>() == 0, - "passing views as lvalues is disallowed"); -#if FMT_USE_CONSTEVAL - if constexpr (detail::count_named_args() == - detail::count_statically_named_args()) { - using checker = - detail::format_string_checker...>; - detail::parse_format_string(str_, checker(s)); - } -#else - detail::check_format_string(s); -#endif - } - basic_format_string(runtime_format_string fmt) : str_(fmt.str) {} - - FMT_ALWAYS_INLINE operator basic_string_view() const { return str_; } - auto get() const -> basic_string_view { return str_; } -}; - -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 -// Workaround broken conversion on older gcc. -template using format_string = string_view; -inline auto runtime(string_view s) -> string_view { return s; } -#else -template -using format_string = basic_format_string...>; /** * Creates a runtime format string. * @@ -2923,7 +2670,123 @@ using format_string = basic_format_string...>; * fmt::print(fmt::runtime("{:d}"), "I am not a number"); */ inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; } + +/// A compile-time format string. +template struct fstring { + private: + static constexpr int num_static_named_args = + detail::count_static_named_args(); + + using checker = detail::format_string_checker< + char, static_cast(sizeof...(T)), num_static_named_args, + num_static_named_args != detail::count_named_args()>; + + using arg_pack = detail::arg_pack; + + public: + string_view str; + using t = fstring; + + // Reports a compile-time error if S is not a valid format string for T. + template + FMT_CONSTEVAL FMT_ALWAYS_INLINE fstring(const char (&s)[N]) : str(s, N - 1) { + using namespace detail; + static_assert(count<(std::is_base_of>::value && + std::is_reference::value)...>() == 0, + "passing views as lvalues is disallowed"); + if (FMT_USE_CONSTEVAL) parse_format_string(s, checker(s, arg_pack())); +#ifdef FMT_ENFORCE_COMPILE_STRING + static_assert( + FMT_USE_CONSTEVAL && sizeof(s) != 0, + "FMT_ENFORCE_COMPILE_STRING requires format strings to use FMT_STRING"); #endif + } + template ::value)> + FMT_CONSTEVAL FMT_ALWAYS_INLINE fstring(const S& s) : str(s) { + auto sv = string_view(str); + if (FMT_USE_CONSTEVAL) + detail::parse_format_string(sv, checker(sv, arg_pack())); +#ifdef FMT_ENFORCE_COMPILE_STRING + static_assert( + FMT_USE_CONSTEVAL && sizeof(s) != 0, + "FMT_ENFORCE_COMPILE_STRING requires format strings to use FMT_STRING"); +#endif + } + template ::value&& + std::is_same::value)> + FMT_ALWAYS_INLINE fstring(const S&) : str(S()) { + FMT_CONSTEXPR auto sv = string_view(S()); + FMT_CONSTEXPR int ignore = + (parse_format_string(sv, checker(sv, arg_pack())), 0); + detail::ignore_unused(ignore); + } + fstring(runtime_format_string<> fmt) : str(fmt.str) {} + + // Returning by reference generates better code in debug mode. + FMT_ALWAYS_INLINE operator const string_view&() const { return str; } + auto get() const -> string_view { return str; } +}; + +template using format_string = typename fstring::t; + +template +using is_formattable = bool_constant::value, int*, T>, Char>, + void>::value>; +#ifdef __cpp_concepts +template +concept formattable = is_formattable, Char>::value; +#endif + +template +using has_formatter FMT_DEPRECATED = std::is_constructible>; + +// A formatter specialization for natively supported types. +template +struct formatter::value != + detail::type::custom_type>> + : detail::native_formatter::value> { +}; + +/** + * Constructs an object that stores references to arguments and can be + * implicitly converted to `format_args`. `Context` can be omitted in which case + * it defaults to `context`. See `arg` for lifetime considerations. + */ +// Take arguments by lvalue references to avoid some lifetime issues, e.g. +// auto args = make_format_args(std::string()); +template (), + unsigned long long DESC = detail::make_descriptor()> +constexpr FMT_ALWAYS_INLINE auto make_format_args(T&... args) + -> detail::format_arg_store { + // Suppress warnings for pathological types convertible to detail::value. + FMT_PRAGMA_GCC(diagnostic ignored "-Wconversion") + return {{args...}}; +} + +template +using vargs = + detail::format_arg_store(), + detail::make_descriptor()>; + +/** + * Returns a named argument to be used in a formatting function. + * It should only be used in a call to a formatting function. + * + * **Example**: + * + * fmt::print("The answer is {answer}.", fmt::arg("answer", 42)); + */ +template +inline auto arg(const Char* name, const T& arg) -> detail::named_arg { + return {name, arg}; +} /// Formats a string and writes the output to `out`. template ::value)> FMT_INLINE auto format_to(OutputIt&& out, format_string fmt, T&&... args) -> remove_cvref_t { - return vformat_to(FMT_FWD(out), fmt, fmt::make_format_args(args...)); + return vformat_to(out, fmt.str, vargs{{args...}}); } template struct format_to_n_result { @@ -2981,41 +2844,33 @@ template ::value)> FMT_INLINE auto format_to_n(OutputIt out, size_t n, format_string fmt, T&&... args) -> format_to_n_result { - return vformat_to_n(out, n, fmt, fmt::make_format_args(args...)); + return vformat_to_n(out, n, fmt.str, vargs{{args...}}); } -template struct format_to_result { - /// Iterator pointing to just after the last successful write in the range. - OutputIt out; + /// Pointer to just after the last successful write in the array. + char* out; /// Specifies if the output was truncated. bool truncated; - FMT_CONSTEXPR operator OutputIt&() & { - detail::report_truncation(truncated); + FMT_CONSTEXPR operator char*() const { + // Report truncation to prevent silent data loss. + if (truncated) report_error("output is truncated"); return out; } - FMT_CONSTEXPR operator const OutputIt&() const& { - detail::report_truncation(truncated); - return out; - } - FMT_CONSTEXPR operator OutputIt&&() && { - detail::report_truncation(truncated); - return static_cast(out); - } }; template auto vformat_to(char (&out)[N], string_view fmt, format_args args) - -> format_to_result { + -> format_to_result { auto result = vformat_to_n(out, N, fmt, args); return {result.out, result.size > N}; } template FMT_INLINE auto format_to(char (&out)[N], format_string fmt, T&&... args) - -> format_to_result { - auto result = fmt::format_to_n(out, N, fmt, static_cast(args)...); + -> format_to_result { + auto result = vformat_to_n(out, N, fmt.str, vargs{{args...}}); return {result.out, result.size > N}; } @@ -3024,14 +2879,14 @@ template FMT_NODISCARD FMT_INLINE auto formatted_size(format_string fmt, T&&... args) -> size_t { auto buf = detail::counting_buffer<>(); - detail::vformat_to(buf, fmt, fmt::make_format_args(args...), {}); + detail::vformat_to(buf, fmt.str, vargs{{args...}}, {}); return buf.count(); } FMT_API void vprint(string_view fmt, format_args args); FMT_API void vprint(FILE* f, string_view fmt, format_args args); -FMT_API void vprint_buffered(FILE* f, string_view fmt, format_args args); FMT_API void vprintln(FILE* f, string_view fmt, format_args args); +FMT_API void vprint_buffered(FILE* f, string_view fmt, format_args args); /** * Formats `args` according to specifications in `fmt` and writes the output @@ -3043,10 +2898,11 @@ FMT_API void vprintln(FILE* f, string_view fmt, format_args args); */ template FMT_INLINE void print(format_string fmt, T&&... args) { - const auto& vargs = fmt::make_format_args(args...); - if (!detail::use_utf8()) return detail::vprint_mojibake(stdout, fmt, vargs); - return detail::is_locking() ? vprint_buffered(stdout, fmt, vargs) - : vprint(fmt, vargs); + vargs va = {{args...}}; + if (detail::const_check(!detail::use_utf8)) + return detail::vprint_mojibake(stdout, fmt.str, va, false); + return detail::is_locking() ? vprint_buffered(stdout, fmt.str, va) + : vprint(fmt.str, va); } /** @@ -3059,19 +2915,21 @@ FMT_INLINE void print(format_string fmt, T&&... args) { */ template FMT_INLINE void print(FILE* f, format_string fmt, T&&... args) { - const auto& vargs = fmt::make_format_args(args...); - if (!detail::use_utf8()) return detail::vprint_mojibake(f, fmt, vargs); - return detail::is_locking() ? vprint_buffered(f, fmt, vargs) - : vprint(f, fmt, vargs); + vargs va = {{args...}}; + if (detail::const_check(!detail::use_utf8)) + return detail::vprint_mojibake(f, fmt.str, va, false); + return detail::is_locking() ? vprint_buffered(f, fmt.str, va) + : vprint(f, fmt.str, va); } /// Formats `args` according to specifications in `fmt` and writes the output /// to the file `f` followed by a newline. template FMT_INLINE void println(FILE* f, format_string fmt, T&&... args) { - const auto& vargs = fmt::make_format_args(args...); - return detail::use_utf8() ? vprintln(f, fmt, vargs) - : detail::vprint_mojibake(f, fmt, vargs, true); + vargs va = {{args...}}; + return detail::const_check(detail::use_utf8) + ? vprintln(f, fmt.str, va) + : detail::vprint_mojibake(f, fmt.str, va, true); } /// Formats `args` according to specifications in `fmt` and writes the output @@ -3082,7 +2940,8 @@ FMT_INLINE void println(format_string fmt, T&&... args) { } FMT_END_EXPORT -FMT_GCC_PRAGMA("GCC pop_options") +FMT_PRAGMA_CLANG(diagnostic pop) +FMT_PRAGMA_GCC(pop_options) FMT_END_NAMESPACE #ifdef FMT_HEADER_ONLY diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h index c93123fd33..abf3671e5b 100644 --- a/src/fmt/chrono.h +++ b/src/fmt/chrono.h @@ -22,40 +22,23 @@ #include "format.h" +namespace fmt_detail { +struct time_zone { + template + auto to_sys(T) + -> std::chrono::time_point { + return {}; + } +}; +template inline auto current_zone(T...) -> time_zone* { + return nullptr; +} + +template inline void _tzset(T...) {} +} // namespace fmt_detail + FMT_BEGIN_NAMESPACE -// Check if std::chrono::local_t is available. -#ifndef FMT_USE_LOCAL_TIME -# ifdef __cpp_lib_chrono -# define FMT_USE_LOCAL_TIME (__cpp_lib_chrono >= 201907L) -# else -# define FMT_USE_LOCAL_TIME 0 -# endif -#endif - -// Check if std::chrono::utc_timestamp is available. -#ifndef FMT_USE_UTC_TIME -# ifdef __cpp_lib_chrono -# define FMT_USE_UTC_TIME (__cpp_lib_chrono >= 201907L) -# else -# define FMT_USE_UTC_TIME 0 -# endif -#endif - -// Enable tzset. -#ifndef FMT_USE_TZSET -// UWP doesn't provide _tzset. -# if FMT_HAS_INCLUDE("winapifamily.h") -# include -# endif -# if defined(_WIN32) && (!defined(WINAPI_FAMILY) || \ - (WINAPI_FAMILY == WINAPI_FAMILY_DESKTOP_APP)) -# define FMT_USE_TZSET 1 -# else -# define FMT_USE_TZSET 0 -# endif -#endif - // Enable safe chrono durations, unless explicitly disabled. #ifndef FMT_SAFE_DURATION_CAST # define FMT_SAFE_DURATION_CAST 1 @@ -185,56 +168,6 @@ FMT_CONSTEXPR auto safe_float_conversion(const From from, int& ec) -> To { return from; } -/// Safe duration cast between integral durations -template ::value), - FMT_ENABLE_IF(std::is_integral::value)> -auto safe_duration_cast(std::chrono::duration from, - int& ec) -> To { - using From = std::chrono::duration; - ec = 0; - // the basic idea is that we need to convert from count() in the from type - // to count() in the To type, by multiplying it with this: - struct Factor - : std::ratio_divide {}; - - static_assert(Factor::num > 0, "num must be positive"); - static_assert(Factor::den > 0, "den must be positive"); - - // the conversion is like this: multiply from.count() with Factor::num - // /Factor::den and convert it to To::rep, all this without - // overflow/underflow. let's start by finding a suitable type that can hold - // both To, From and Factor::num - using IntermediateRep = - typename std::common_type::type; - - // safe conversion to IntermediateRep - IntermediateRep count = - lossless_integral_conversion(from.count(), ec); - if (ec) return {}; - // multiply with Factor::num without overflow or underflow - if (detail::const_check(Factor::num != 1)) { - const auto max1 = detail::max_value() / Factor::num; - if (count > max1) { - ec = 1; - return {}; - } - const auto min1 = - (std::numeric_limits::min)() / Factor::num; - if (detail::const_check(!std::is_unsigned::value) && - count < min1) { - ec = 1; - return {}; - } - count *= Factor::num; - } - - if (detail::const_check(Factor::den != 1)) count /= Factor::den; - auto tocount = lossless_integral_conversion(count, ec); - return ec ? To() : To(tocount); -} - /// Safe duration_cast between floating point durations template ::value), @@ -314,11 +247,55 @@ auto safe_duration_cast(std::chrono::duration from, } // namespace safe_duration_cast #endif +namespace detail { + +// Check if std::chrono::utc_time is available. +#ifdef FMT_USE_UTC_TIME +// Use the provided definition. +#elif defined(__cpp_lib_chrono) +# define FMT_USE_UTC_TIME (__cpp_lib_chrono >= 201907L) +#else +# define FMT_USE_UTC_TIME 0 +#endif +#if FMT_USE_UTC_TIME +using utc_clock = std::chrono::utc_clock; +#else +struct utc_clock { + void to_sys(); +}; +#endif + +// Check if std::chrono::local_time is available. +#ifdef FMT_USE_LOCAL_TIME +// Use the provided definition. +#elif defined(__cpp_lib_chrono) +# define FMT_USE_LOCAL_TIME (__cpp_lib_chrono >= 201907L) +#else +# define FMT_USE_LOCAL_TIME 0 +#endif +#if FMT_USE_LOCAL_TIME +using local_t = std::chrono::local_t; +#else +struct local_t {}; +#endif + +} // namespace detail + +template +using sys_time = std::chrono::time_point; + +template +using utc_time = std::chrono::time_point; + +template +using local_time = std::chrono::time_point; + +namespace detail { + // Prevents expansion of a preceding token as a function-style macro. // Usage: f FMT_NOMACRO() #define FMT_NOMACRO -namespace detail { template struct null {}; inline auto localtime_r FMT_NOMACRO(...) -> null<> { return null<>(); } inline auto localtime_s(...) -> null<> { return null<>(); } @@ -327,12 +304,12 @@ inline auto gmtime_s(...) -> null<> { return null<>(); } // It is defined here and not in ostream.h because the latter has expensive // includes. -template class formatbuf : public Streambuf { +template class formatbuf : public StreamBuf { private: - using char_type = typename Streambuf::char_type; - using streamsize = decltype(std::declval().sputn(nullptr, 0)); - using int_type = typename Streambuf::int_type; - using traits_type = typename Streambuf::traits_type; + using char_type = typename StreamBuf::char_type; + using streamsize = decltype(std::declval().sputn(nullptr, 0)); + using int_type = typename StreamBuf::int_type; + using traits_type = typename StreamBuf::traits_type; buffer& buffer_; @@ -370,20 +347,16 @@ template struct codecvt_result { }; template -void write_codecvt(codecvt_result& out, string_view in_buf, +void write_codecvt(codecvt_result& out, string_view in, const std::locale& loc) { -#if FMT_CLANG_VERSION -# pragma clang diagnostic push -# pragma clang diagnostic ignored "-Wdeprecated" + FMT_PRAGMA_CLANG(diagnostic push) + FMT_PRAGMA_CLANG(diagnostic ignored "-Wdeprecated") auto& f = std::use_facet>(loc); -# pragma clang diagnostic pop -#else - auto& f = std::use_facet>(loc); -#endif + FMT_PRAGMA_CLANG(diagnostic pop) auto mb = std::mbstate_t(); const char* from_next = nullptr; - auto result = f.in(mb, in_buf.begin(), in_buf.end(), from_next, - std::begin(out.buf), std::end(out.buf), out.end); + auto result = f.in(mb, in.begin(), in.end(), from_next, std::begin(out.buf), + std::end(out.buf), out.end); if (result != std::codecvt_base::ok) FMT_THROW(format_error("failed to format time")); } @@ -391,7 +364,7 @@ void write_codecvt(codecvt_result& out, string_view in_buf, template auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc) -> OutputIt { - if (detail::use_utf8() && loc != get_classic_locale()) { + if (detail::use_utf8 && loc != get_classic_locale()) { // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and // gcc-4. #if FMT_MSC_VERSION != 0 || \ @@ -471,16 +444,56 @@ struct is_same_arithmetic_type std::is_floating_point::value)> { }; -template < - typename To, typename FromRep, typename FromPeriod, - FMT_ENABLE_IF(is_same_arithmetic_type::value)> -auto fmt_duration_cast(std::chrono::duration from) -> To { +FMT_NORETURN inline void throw_duration_error() { + FMT_THROW(format_error("cannot format duration")); +} + +// Cast one integral duration to another with an overflow check. +template ::value&& + std::is_integral::value)> +auto duration_cast(std::chrono::duration from) -> To { +#if !FMT_SAFE_DURATION_CAST + return std::chrono::duration_cast(from); +#else + // The conversion factor: to.count() == factor * from.count(). + using factor = std::ratio_divide; + + using common_rep = typename std::common_type::type; + + int ec = 0; + auto count = safe_duration_cast::lossless_integral_conversion( + from.count(), ec); + if (ec) throw_duration_error(); + + // Multiply from.count() by factor and check for overflow. + if (const_check(factor::num != 1)) { + if (count > max_value() / factor::num) throw_duration_error(); + const auto min = (std::numeric_limits::min)() / factor::num; + if (const_check(!std::is_unsigned::value) && count < min) + throw_duration_error(); + count *= factor::num; + } + if (const_check(factor::den != 1)) count /= factor::den; + auto to = + To(safe_duration_cast::lossless_integral_conversion( + count, ec)); + if (ec) throw_duration_error(); + return to; +#endif +} + +template ::value&& + std::is_floating_point::value)> +auto duration_cast(std::chrono::duration from) -> To { #if FMT_SAFE_DURATION_CAST // Throwing version of safe_duration_cast is only available for // integer to integer or float to float casts. int ec; To to = safe_duration_cast::safe_duration_cast(from, ec); - if (ec) FMT_THROW(format_error("cannot format duration")); + if (ec) throw_duration_error(); return to; #else // Standard duration cast, may overflow. @@ -491,22 +504,28 @@ auto fmt_duration_cast(std::chrono::duration from) -> To { template < typename To, typename FromRep, typename FromPeriod, FMT_ENABLE_IF(!is_same_arithmetic_type::value)> -auto fmt_duration_cast(std::chrono::duration from) -> To { +auto duration_cast(std::chrono::duration from) -> To { // Mixed integer <-> float cast is not supported by safe_duration_cast. return std::chrono::duration_cast(from); } template -auto to_time_t( - std::chrono::time_point time_point) - -> std::time_t { +auto to_time_t(sys_time time_point) -> std::time_t { // Cannot use std::chrono::system_clock::to_time_t since this would first // require a cast to std::chrono::system_clock::time_point, which could // overflow. - return fmt_duration_cast>( + return detail::duration_cast>( time_point.time_since_epoch()) .count(); } + +// Workaround a bug in libstdc++ which sets __cpp_lib_chrono to 201907 without +// providing current_zone(): https://github.com/fmtlib/fmt/issues/4160. +template FMT_CONSTEXPR auto has_current_zone() -> bool { + using namespace std::chrono; + using namespace fmt_detail; + return !std::is_same::value; +} } // namespace detail FMT_BEGIN_EXPORT @@ -521,24 +540,24 @@ inline auto localtime(std::time_t time) -> std::tm { std::time_t time_; std::tm tm_; - dispatcher(std::time_t t) : time_(t) {} + inline dispatcher(std::time_t t) : time_(t) {} - auto run() -> bool { + inline auto run() -> bool { using namespace fmt::detail; return handle(localtime_r(&time_, &tm_)); } - auto handle(std::tm* tm) -> bool { return tm != nullptr; } + inline auto handle(std::tm* tm) -> bool { return tm != nullptr; } - auto handle(detail::null<>) -> bool { + inline auto handle(detail::null<>) -> bool { using namespace fmt::detail; return fallback(localtime_s(&tm_, &time_)); } - auto fallback(int res) -> bool { return res == 0; } + inline auto fallback(int res) -> bool { return res == 0; } #if !FMT_MSC_VERSION - auto fallback(detail::null<>) -> bool { + inline auto fallback(detail::null<>) -> bool { using namespace fmt::detail; std::tm* tm = std::localtime(&time_); if (tm) tm_ = *tm; @@ -553,10 +572,12 @@ inline auto localtime(std::time_t time) -> std::tm { } #if FMT_USE_LOCAL_TIME -template +template ())> inline auto localtime(std::chrono::local_time time) -> std::tm { - return localtime( - detail::to_time_t(std::chrono::current_zone()->to_sys(time))); + using namespace std::chrono; + using namespace fmt_detail; + return localtime(detail::to_time_t(current_zone()->to_sys(time))); } #endif @@ -570,24 +591,24 @@ inline auto gmtime(std::time_t time) -> std::tm { std::time_t time_; std::tm tm_; - dispatcher(std::time_t t) : time_(t) {} + inline dispatcher(std::time_t t) : time_(t) {} - auto run() -> bool { + inline auto run() -> bool { using namespace fmt::detail; return handle(gmtime_r(&time_, &tm_)); } - auto handle(std::tm* tm) -> bool { return tm != nullptr; } + inline auto handle(std::tm* tm) -> bool { return tm != nullptr; } - auto handle(detail::null<>) -> bool { + inline auto handle(detail::null<>) -> bool { using namespace fmt::detail; return fallback(gmtime_s(&tm_, &time_)); } - auto fallback(int res) -> bool { return res == 0; } + inline auto fallback(int res) -> bool { return res == 0; } #if !FMT_MSC_VERSION - auto fallback(detail::null<>) -> bool { + inline auto fallback(detail::null<>) -> bool { std::tm* tm = std::gmtime(&time_); if (tm) tm_ = *tm; return tm != nullptr; @@ -601,9 +622,7 @@ inline auto gmtime(std::time_t time) -> std::tm { } template -inline auto gmtime( - std::chrono::time_point time_point) - -> std::tm { +inline auto gmtime(sys_time time_point) -> std::tm { return gmtime(detail::to_time_t(time_point)); } @@ -649,7 +668,8 @@ FMT_CONSTEXPR inline auto get_units() -> const char* { if (std::is_same::value) return "fs"; if (std::is_same::value) return "ps"; if (std::is_same::value) return "ns"; - if (std::is_same::value) return "µs"; + if (std::is_same::value) + return detail::use_utf8 ? "µs" : "us"; if (std::is_same::value) return "ms"; if (std::is_same::value) return "cs"; if (std::is_same::value) return "ds"; @@ -728,9 +748,7 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, if (ptr == end) FMT_THROW(format_error("invalid format")); c = *ptr++; switch (c) { - case '%': - handler.on_text(ptr - 1, ptr); - break; + case '%': handler.on_text(ptr - 1, ptr); break; case 'n': { const Char newline[] = {'\n'}; handler.on_text(newline, newline + 1); @@ -742,45 +760,21 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, break; } // Year: - case 'Y': - handler.on_year(numeric_system::standard); - break; - case 'y': - handler.on_short_year(numeric_system::standard); - break; - case 'C': - handler.on_century(numeric_system::standard); - break; - case 'G': - handler.on_iso_week_based_year(); - break; - case 'g': - handler.on_iso_week_based_short_year(); - break; + case 'Y': handler.on_year(numeric_system::standard, pad); break; + case 'y': handler.on_short_year(numeric_system::standard); break; + case 'C': handler.on_century(numeric_system::standard); break; + case 'G': handler.on_iso_week_based_year(); break; + case 'g': handler.on_iso_week_based_short_year(); break; // Day of the week: - case 'a': - handler.on_abbr_weekday(); - break; - case 'A': - handler.on_full_weekday(); - break; - case 'w': - handler.on_dec0_weekday(numeric_system::standard); - break; - case 'u': - handler.on_dec1_weekday(numeric_system::standard); - break; + case 'a': handler.on_abbr_weekday(); break; + case 'A': handler.on_full_weekday(); break; + case 'w': handler.on_dec0_weekday(numeric_system::standard); break; + case 'u': handler.on_dec1_weekday(numeric_system::standard); break; // Month: case 'b': - case 'h': - handler.on_abbr_month(); - break; - case 'B': - handler.on_full_month(); - break; - case 'm': - handler.on_dec_month(numeric_system::standard); - break; + case 'h': handler.on_abbr_month(); break; + case 'B': handler.on_full_month(); break; + case 'm': handler.on_dec_month(numeric_system::standard, pad); break; // Day of the year/month: case 'U': handler.on_dec0_week_of_year(numeric_system::standard, pad); @@ -788,99 +782,44 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, case 'W': handler.on_dec1_week_of_year(numeric_system::standard, pad); break; - case 'V': - handler.on_iso_week_of_year(numeric_system::standard, pad); - break; - case 'j': - handler.on_day_of_year(); - break; - case 'd': - handler.on_day_of_month(numeric_system::standard, pad); - break; + case 'V': handler.on_iso_week_of_year(numeric_system::standard, pad); break; + case 'j': handler.on_day_of_year(pad); break; + case 'd': handler.on_day_of_month(numeric_system::standard, pad); break; case 'e': handler.on_day_of_month(numeric_system::standard, pad_type::space); break; // Hour, minute, second: - case 'H': - handler.on_24_hour(numeric_system::standard, pad); - break; - case 'I': - handler.on_12_hour(numeric_system::standard, pad); - break; - case 'M': - handler.on_minute(numeric_system::standard, pad); - break; - case 'S': - handler.on_second(numeric_system::standard, pad); - break; + case 'H': handler.on_24_hour(numeric_system::standard, pad); break; + case 'I': handler.on_12_hour(numeric_system::standard, pad); break; + case 'M': handler.on_minute(numeric_system::standard, pad); break; + case 'S': handler.on_second(numeric_system::standard, pad); break; // Other: - case 'c': - handler.on_datetime(numeric_system::standard); - break; - case 'x': - handler.on_loc_date(numeric_system::standard); - break; - case 'X': - handler.on_loc_time(numeric_system::standard); - break; - case 'D': - handler.on_us_date(); - break; - case 'F': - handler.on_iso_date(); - break; - case 'r': - handler.on_12_hour_time(); - break; - case 'R': - handler.on_24_hour_time(); - break; - case 'T': - handler.on_iso_time(); - break; - case 'p': - handler.on_am_pm(); - break; - case 'Q': - handler.on_duration_value(); - break; - case 'q': - handler.on_duration_unit(); - break; - case 'z': - handler.on_utc_offset(numeric_system::standard); - break; - case 'Z': - handler.on_tz_name(); - break; + case 'c': handler.on_datetime(numeric_system::standard); break; + case 'x': handler.on_loc_date(numeric_system::standard); break; + case 'X': handler.on_loc_time(numeric_system::standard); break; + case 'D': handler.on_us_date(); break; + case 'F': handler.on_iso_date(); break; + case 'r': handler.on_12_hour_time(); break; + case 'R': handler.on_24_hour_time(); break; + case 'T': handler.on_iso_time(); break; + case 'p': handler.on_am_pm(); break; + case 'Q': handler.on_duration_value(); break; + case 'q': handler.on_duration_unit(); break; + case 'z': handler.on_utc_offset(numeric_system::standard); break; + case 'Z': handler.on_tz_name(); break; // Alternative representation: case 'E': { if (ptr == end) FMT_THROW(format_error("invalid format")); c = *ptr++; switch (c) { - case 'Y': - handler.on_year(numeric_system::alternative); - break; - case 'y': - handler.on_offset_year(); - break; - case 'C': - handler.on_century(numeric_system::alternative); - break; - case 'c': - handler.on_datetime(numeric_system::alternative); - break; - case 'x': - handler.on_loc_date(numeric_system::alternative); - break; - case 'X': - handler.on_loc_time(numeric_system::alternative); - break; - case 'z': - handler.on_utc_offset(numeric_system::alternative); - break; - default: - FMT_THROW(format_error("invalid format")); + case 'Y': handler.on_year(numeric_system::alternative, pad); break; + case 'y': handler.on_offset_year(); break; + case 'C': handler.on_century(numeric_system::alternative); break; + case 'c': handler.on_datetime(numeric_system::alternative); break; + case 'x': handler.on_loc_date(numeric_system::alternative); break; + case 'X': handler.on_loc_time(numeric_system::alternative); break; + case 'z': handler.on_utc_offset(numeric_system::alternative); break; + default: FMT_THROW(format_error("invalid format")); } break; } @@ -888,12 +827,8 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, if (ptr == end) FMT_THROW(format_error("invalid format")); c = *ptr++; switch (c) { - case 'y': - handler.on_short_year(numeric_system::alternative); - break; - case 'm': - handler.on_dec_month(numeric_system::alternative); - break; + case 'y': handler.on_short_year(numeric_system::alternative); break; + case 'm': handler.on_dec_month(numeric_system::alternative, pad); break; case 'U': handler.on_dec0_week_of_year(numeric_system::alternative, pad); break; @@ -909,33 +844,17 @@ FMT_CONSTEXPR auto parse_chrono_format(const Char* begin, const Char* end, case 'e': handler.on_day_of_month(numeric_system::alternative, pad_type::space); break; - case 'w': - handler.on_dec0_weekday(numeric_system::alternative); - break; - case 'u': - handler.on_dec1_weekday(numeric_system::alternative); - break; - case 'H': - handler.on_24_hour(numeric_system::alternative, pad); - break; - case 'I': - handler.on_12_hour(numeric_system::alternative, pad); - break; - case 'M': - handler.on_minute(numeric_system::alternative, pad); - break; - case 'S': - handler.on_second(numeric_system::alternative, pad); - break; - case 'z': - handler.on_utc_offset(numeric_system::alternative); - break; - default: - FMT_THROW(format_error("invalid format")); + case 'w': handler.on_dec0_weekday(numeric_system::alternative); break; + case 'u': handler.on_dec1_weekday(numeric_system::alternative); break; + case 'H': handler.on_24_hour(numeric_system::alternative, pad); break; + case 'I': handler.on_12_hour(numeric_system::alternative, pad); break; + case 'M': handler.on_minute(numeric_system::alternative, pad); break; + case 'S': handler.on_second(numeric_system::alternative, pad); break; + case 'z': handler.on_utc_offset(numeric_system::alternative); break; + default: FMT_THROW(format_error("invalid format")); } break; - default: - FMT_THROW(format_error("invalid format")); + default: FMT_THROW(format_error("invalid format")); } begin = ptr; } @@ -947,7 +866,7 @@ template struct null_chrono_spec_handler { FMT_CONSTEXPR void unsupported() { static_cast(this)->unsupported(); } - FMT_CONSTEXPR void on_year(numeric_system) { unsupported(); } + FMT_CONSTEXPR void on_year(numeric_system, pad_type) { unsupported(); } FMT_CONSTEXPR void on_short_year(numeric_system) { unsupported(); } FMT_CONSTEXPR void on_offset_year() { unsupported(); } FMT_CONSTEXPR void on_century(numeric_system) { unsupported(); } @@ -959,7 +878,7 @@ template struct null_chrono_spec_handler { FMT_CONSTEXPR void on_dec1_weekday(numeric_system) { unsupported(); } FMT_CONSTEXPR void on_abbr_month() { unsupported(); } FMT_CONSTEXPR void on_full_month() { unsupported(); } - FMT_CONSTEXPR void on_dec_month(numeric_system) { unsupported(); } + FMT_CONSTEXPR void on_dec_month(numeric_system, pad_type) { unsupported(); } FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) { unsupported(); } @@ -969,7 +888,7 @@ template struct null_chrono_spec_handler { FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) { unsupported(); } - FMT_CONSTEXPR void on_day_of_year() { unsupported(); } + FMT_CONSTEXPR void on_day_of_year(pad_type) { unsupported(); } FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) { unsupported(); } @@ -993,11 +912,13 @@ template struct null_chrono_spec_handler { }; struct tm_format_checker : null_chrono_spec_handler { - FMT_NORETURN void unsupported() { FMT_THROW(format_error("no format")); } + FMT_NORETURN inline void unsupported() { + FMT_THROW(format_error("no format")); + } template FMT_CONSTEXPR void on_text(const Char*, const Char*) {} - FMT_CONSTEXPR void on_year(numeric_system) {} + FMT_CONSTEXPR void on_year(numeric_system, pad_type) {} FMT_CONSTEXPR void on_short_year(numeric_system) {} FMT_CONSTEXPR void on_offset_year() {} FMT_CONSTEXPR void on_century(numeric_system) {} @@ -1009,11 +930,11 @@ struct tm_format_checker : null_chrono_spec_handler { FMT_CONSTEXPR void on_dec1_weekday(numeric_system) {} FMT_CONSTEXPR void on_abbr_month() {} FMT_CONSTEXPR void on_full_month() {} - FMT_CONSTEXPR void on_dec_month(numeric_system) {} + FMT_CONSTEXPR void on_dec_month(numeric_system, pad_type) {} FMT_CONSTEXPR void on_dec0_week_of_year(numeric_system, pad_type) {} FMT_CONSTEXPR void on_dec1_week_of_year(numeric_system, pad_type) {} FMT_CONSTEXPR void on_iso_week_of_year(numeric_system, pad_type) {} - FMT_CONSTEXPR void on_day_of_year() {} + FMT_CONSTEXPR void on_day_of_year(pad_type) {} FMT_CONSTEXPR void on_day_of_month(numeric_system, pad_type) {} FMT_CONSTEXPR void on_24_hour(numeric_system, pad_type) {} FMT_CONSTEXPR void on_12_hour(numeric_system, pad_type) {} @@ -1070,15 +991,14 @@ template struct has_member_data_tm_zone> : std::true_type {}; -#if FMT_USE_TZSET inline void tzset_once() { - static bool init = []() -> bool { + static bool init = []() { + using namespace fmt_detail; _tzset(); - return true; + return false; }(); ignore_unused(init); } -#endif // Converts value to Int and checks that it's in the range [0, upper). template ::value)> @@ -1129,16 +1049,16 @@ void write_fractional_seconds(OutputIt& out, Duration d, int precision = -1) { using subsecond_precision = std::chrono::duration< typename std::common_type::type, - std::ratio<1, detail::pow10(num_fractional_digits)>>; + std::ratio<1, pow10(num_fractional_digits)>>; - const auto fractional = d - fmt_duration_cast(d); + const auto fractional = d - detail::duration_cast(d); const auto subseconds = std::chrono::treat_as_floating_point< typename subsecond_precision::rep>::value ? fractional.count() - : fmt_duration_cast(fractional).count(); + : detail::duration_cast(fractional).count(); auto n = static_cast>(subseconds); - const int num_digits = detail::count_digits(n); + const int num_digits = count_digits(n); int leading_zeroes = (std::max)(0, num_fractional_digits - num_digits); if (precision < 0) { @@ -1147,23 +1067,21 @@ void write_fractional_seconds(OutputIt& out, Duration d, int precision = -1) { std::chrono::seconds::period>::value) { *out++ = '.'; out = detail::fill_n(out, leading_zeroes, '0'); - out = format_decimal(out, n, num_digits).end; + out = format_decimal(out, n, num_digits); } } else if (precision > 0) { *out++ = '.'; - leading_zeroes = (std::min)(leading_zeroes, precision); + leading_zeroes = min_of(leading_zeroes, precision); int remaining = precision - leading_zeroes; out = detail::fill_n(out, leading_zeroes, '0'); if (remaining < num_digits) { int num_truncated_digits = num_digits - remaining; - n /= to_unsigned(detail::pow10(to_unsigned(num_truncated_digits))); - if (n) { - out = format_decimal(out, n, remaining).end; - } + n /= to_unsigned(pow10(to_unsigned(num_truncated_digits))); + if (n != 0) out = format_decimal(out, n, remaining); return; } - if (n) { - out = format_decimal(out, n, num_digits).end; + if (n != 0) { + out = format_decimal(out, n, num_digits); remaining -= num_digits; } out = detail::fill_n(out, remaining, '0'); @@ -1307,30 +1225,28 @@ class tm_writer { } } - void write_year_extended(long long year) { + void write_year_extended(long long year, pad_type pad) { // At least 4 characters. int width = 4; - if (year < 0) { - *out_++ = '-'; + bool negative = year < 0; + if (negative) { year = 0 - year; --width; } uint32_or_64_or_128_t n = to_unsigned(year); const int num_digits = count_digits(n); - if (width > num_digits) - out_ = detail::fill_n(out_, width - num_digits, '0'); - out_ = format_decimal(out_, n, num_digits).end; - } - void write_year(long long year) { - if (year >= 0 && year < 10000) { - write2(static_cast(year / 100)); - write2(static_cast(year % 100)); - } else { - write_year_extended(year); + if (negative && pad == pad_type::zero) *out_++ = '-'; + if (width > num_digits) { + out_ = detail::write_padding(out_, pad, width - num_digits); } + if (negative && pad != pad_type::zero) *out_++ = '-'; + out_ = format_decimal(out_, n, num_digits); + } + void write_year(long long year, pad_type pad) { + write_year_extended(year, pad); } - void write_utc_offset(long offset, numeric_system ns) { + void write_utc_offset(long long offset, numeric_system ns) { if (offset < 0) { *out_++ = '-'; offset = -offset; @@ -1342,6 +1258,7 @@ class tm_writer { if (ns != numeric_system::standard) *out_++ = ':'; write2(static_cast(offset % 60)); } + template ::value)> void format_utc_offset_impl(const T& tm, numeric_system ns) { write_utc_offset(tm.tm_gmtoff, ns); @@ -1349,9 +1266,7 @@ class tm_writer { template ::value)> void format_utc_offset_impl(const T& tm, numeric_system ns) { #if defined(_WIN32) && defined(_UCRT) -# if FMT_USE_TZSET tzset_once(); -# endif long offset = 0; _get_timezone(&offset); if (tm.tm_isdst) { @@ -1368,7 +1283,7 @@ class tm_writer { std::time_t gt = std::mktime(>m); std::tm ltm = gmtime(gt); std::time_t lt = std::mktime(<m); - long offset = gt - lt; + long long offset = gt - lt; write_utc_offset(offset, ns); #endif } @@ -1452,7 +1367,7 @@ class tm_writer { *out_++ = ' '; on_iso_time(); *out_++ = ' '; - on_year(numeric_system::standard); + on_year(numeric_system::standard, pad_type::space); } else { format_localized('c', ns == numeric_system::standard ? '\0' : 'E'); } @@ -1481,10 +1396,10 @@ class tm_writer { char buf[10]; size_t offset = 0; if (year >= 0 && year < 10000) { - copy2(buf, digits2(static_cast(year / 100))); + write2digits(buf, static_cast(year / 100)); } else { offset = 4; - write_year_extended(year); + write_year_extended(year, pad_type::zero); year = 0; } write_digit2_separated(buf + 2, static_cast(year % 100), @@ -1496,9 +1411,9 @@ class tm_writer { void on_utc_offset(numeric_system ns) { format_utc_offset_impl(tm_, ns); } void on_tz_name() { format_tz_name_impl(tm_); } - void on_year(numeric_system ns) { + void on_year(numeric_system ns, pad_type pad) { if (is_classic_ || ns == numeric_system::standard) - return write_year(tm_year()); + return write_year(tm_year(), pad); format_localized('Y', 'E'); } void on_short_year(numeric_system ns) { @@ -1529,9 +1444,9 @@ class tm_writer { } } - void on_dec_month(numeric_system ns) { + void on_dec_month(numeric_system ns, pad_type pad) { if (is_classic_ || ns == numeric_system::standard) - return write2(tm_mon() + 1); + return write2(tm_mon() + 1, pad); format_localized('m', 'O'); } @@ -1558,16 +1473,24 @@ class tm_writer { format_localized('V', 'O'); } - void on_iso_week_based_year() { write_year(tm_iso_week_year()); } + void on_iso_week_based_year() { + write_year(tm_iso_week_year(), pad_type::zero); + } void on_iso_week_based_short_year() { write2(split_year_lower(tm_iso_week_year())); } - void on_day_of_year() { + void on_day_of_year(pad_type pad) { auto yday = tm_yday() + 1; - write1(yday / 100); - write2(yday % 100); + auto digit1 = yday / 100; + if (digit1 != 0) { + write1(digit1); + } else { + out_ = detail::write_padding(out_, pad); + } + write2(yday % 100, pad); } + void on_day_of_month(numeric_system ns, pad_type pad) { if (is_classic_ || ns == numeric_system::standard) return write2(tm_mday(), pad); @@ -1599,7 +1522,7 @@ class tm_writer { write_floating_seconds(buf, *subsecs_); if (buf.size() > 1) { // Remove the leading "0", write something like ".123". - out_ = std::copy(buf.begin() + 1, buf.end(), out_); + out_ = copy(buf.begin() + 1, buf.end(), out_); } } else { write_fractional_seconds(out_, *subsecs_); @@ -1651,11 +1574,11 @@ class tm_writer { struct chrono_format_checker : null_chrono_spec_handler { bool has_precision_integral = false; - FMT_NORETURN void unsupported() { FMT_THROW(format_error("no date")); } + FMT_NORETURN inline void unsupported() { FMT_THROW(format_error("no date")); } template FMT_CONSTEXPR void on_text(const Char*, const Char*) {} - FMT_CONSTEXPR void on_day_of_year() {} + FMT_CONSTEXPR void on_day_of_year(pad_type) {} FMT_CONSTEXPR void on_24_hour(numeric_system, pad_type) {} FMT_CONSTEXPR void on_12_hour(numeric_system, pad_type) {} FMT_CONSTEXPR void on_minute(numeric_system, pad_type) {} @@ -1665,9 +1588,8 @@ struct chrono_format_checker : null_chrono_spec_handler { FMT_CONSTEXPR void on_iso_time() {} FMT_CONSTEXPR void on_am_pm() {} FMT_CONSTEXPR void on_duration_value() const { - if (has_precision_integral) { + if (has_precision_integral) FMT_THROW(format_error("precision not allowed for this argument type")); - } } FMT_CONSTEXPR void on_duration_unit() {} }; @@ -1707,17 +1629,17 @@ inline auto get_milliseconds(std::chrono::duration d) #if FMT_SAFE_DURATION_CAST using CommonSecondsType = typename std::common_type::type; - const auto d_as_common = fmt_duration_cast(d); + const auto d_as_common = detail::duration_cast(d); const auto d_as_whole_seconds = - fmt_duration_cast(d_as_common); + detail::duration_cast(d_as_common); // this conversion should be nonproblematic const auto diff = d_as_common - d_as_whole_seconds; const auto ms = - fmt_duration_cast>(diff); + detail::duration_cast>(diff); return ms; #else - auto s = fmt_duration_cast(d); - return fmt_duration_cast(d - s); + auto s = detail::duration_cast(d); + return detail::duration_cast(d - s); #endif } @@ -1732,14 +1654,14 @@ template OutputIt { auto specs = format_specs(); specs.precision = precision; - specs.type = - precision >= 0 ? presentation_type::fixed : presentation_type::general; + specs.set_type(precision >= 0 ? presentation_type::fixed + : presentation_type::general); return write(out, val, specs); } template auto copy_unit(string_view unit, OutputIt out, Char) -> OutputIt { - return std::copy(unit.begin(), unit.end(), out); + return copy(unit.begin(), unit.end(), out); } template @@ -1747,7 +1669,7 @@ auto copy_unit(string_view unit, OutputIt out, wchar_t) -> OutputIt { // This works when wchar_t is UTF-32 because units only contain characters // that have the same representation in UTF-16 and UTF-32. utf8_to_utf16 u(unit); - return std::copy(u.c_str(), u.c_str() + u.size(), out); + return copy(u.c_str(), u.c_str() + u.size(), out); } template @@ -1773,16 +1695,14 @@ class get_locale { bool has_locale_ = false; public: - get_locale(bool localized, locale_ref loc) : has_locale_(localized) { -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR + inline get_locale(bool localized, locale_ref loc) : has_locale_(localized) { if (localized) ::new (&locale_) std::locale(loc.template get()); -#endif } - ~get_locale() { + inline ~get_locale() { if (has_locale_) locale_.~locale(); } - operator const std::locale&() const { + inline operator const std::locale&() const { return has_locale_ ? locale_ : get_classic_locale(); } }; @@ -1821,7 +1741,7 @@ struct chrono_formatter { // this may overflow and/or the result may not fit in the // target type. // might need checked conversion (rep!=Rep) - s = fmt_duration_cast(std::chrono::duration(val)); + s = detail::duration_cast(std::chrono::duration(val)); } // returns true if nan or inf, writes to out. @@ -1881,7 +1801,7 @@ struct chrono_formatter { if (width > num_digits) { out = detail::write_padding(out, pad, width - num_digits); } - out = format_decimal(out, n, num_digits).end; + out = format_decimal(out, n, num_digits); } void write_nan() { std::copy_n("nan", 3, out); } @@ -1898,7 +1818,7 @@ struct chrono_formatter { } void on_text(const char_type* begin, const char_type* end) { - std::copy(begin, end, out); + copy(begin, end, out); } // These are not implemented because durations don't have date information. @@ -1915,19 +1835,19 @@ struct chrono_formatter { void on_iso_date() {} void on_utc_offset(numeric_system) {} void on_tz_name() {} - void on_year(numeric_system) {} + void on_year(numeric_system, pad_type) {} void on_short_year(numeric_system) {} void on_offset_year() {} void on_century(numeric_system) {} void on_iso_week_based_year() {} void on_iso_week_based_short_year() {} - void on_dec_month(numeric_system) {} + void on_dec_month(numeric_system, pad_type) {} void on_dec0_week_of_year(numeric_system, pad_type) {} void on_dec1_week_of_year(numeric_system, pad_type) {} void on_iso_week_of_year(numeric_system, pad_type) {} void on_day_of_month(numeric_system, pad_type) {} - void on_day_of_year() { + void on_day_of_year(pad_type) { if (handle_nan_inf()) return; write(days(), 0); } @@ -1971,7 +1891,7 @@ struct chrono_formatter { if (buf.size() < 2 || buf[1] == '.') { out = detail::write_padding(out, pad); } - out = std::copy(buf.begin(), buf.end(), out); + out = copy(buf.begin(), buf.end(), out); } else { write(second(), 2, pad); write_fractional_seconds( @@ -2100,8 +2020,7 @@ struct formatter : private formatter { bool use_tm_formatter_ = false; public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(), end = ctx.end(); if (it != end && *it == 'L') { ++it; @@ -2130,8 +2049,7 @@ struct formatter : private formatter { bool use_tm_formatter_ = false; public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(), end = ctx.end(); use_tm_formatter_ = it != end && *it != '}'; return use_tm_formatter_ ? formatter::parse(ctx) : it; @@ -2156,8 +2074,7 @@ struct formatter : private formatter { bool use_tm_formatter_ = false; public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(), end = ctx.end(); if (it != end && *it == 'L') { ++it; @@ -2186,8 +2103,7 @@ struct formatter : private formatter { bool use_tm_formatter_ = false; public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(), end = ctx.end(); use_tm_formatter_ = it != end && *it != '}'; return use_tm_formatter_ ? formatter::parse(ctx) : it; @@ -2200,7 +2116,7 @@ struct formatter : private formatter { if (use_tm_formatter_) return formatter::format(time, ctx); detail::get_locale loc(false, ctx.locale()); auto w = detail::tm_writer(loc, ctx.out(), time); - w.on_year(detail::numeric_system::standard); + w.on_year(detail::numeric_system::standard, detail::pad_type::zero); return w.out(); } }; @@ -2211,8 +2127,7 @@ struct formatter : private formatter { bool use_tm_formatter_ = false; public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(), end = ctx.end(); use_tm_formatter_ = it != end && *it != '}'; return use_tm_formatter_ ? formatter::parse(ctx) : it; @@ -2240,32 +2155,33 @@ struct formatter, Char> { detail::arg_ref width_ref_; detail::arg_ref precision_ref_; bool localized_ = false; - basic_string_view format_str_; + basic_string_view fmt_; public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(), end = ctx.end(); if (it == end || *it == '}') return it; it = detail::parse_align(it, end, specs_); if (it == end) return it; - it = detail::parse_dynamic_spec(it, end, specs_.width, width_ref_, ctx); - if (it == end) return it; + Char c = *it; + if ((c >= '0' && c <= '9') || c == '{') { + it = detail::parse_width(it, end, specs_, width_ref_, ctx); + if (it == end) return it; + } auto checker = detail::chrono_format_checker(); if (*it == '.') { checker.has_precision_integral = !std::is_floating_point::value; - it = detail::parse_precision(it, end, specs_.precision, precision_ref_, - ctx); + it = detail::parse_precision(it, end, specs_, precision_ref_, ctx); } if (it != end && *it == 'L') { localized_ = true; ++it; } end = detail::parse_chrono_format(it, end, checker); - format_str_ = {it, detail::to_unsigned(end - it)}; + fmt_ = {it, detail::to_unsigned(end - it)}; return end; } @@ -2275,15 +2191,15 @@ struct formatter, Char> { auto specs = specs_; auto precision = specs.precision; specs.precision = -1; - auto begin = format_str_.begin(), end = format_str_.end(); + auto begin = fmt_.begin(), end = fmt_.end(); // As a possible future optimization, we could avoid extra copying if width // is not specified. auto buf = basic_memory_buffer(); - auto out = std::back_inserter(buf); - detail::handle_dynamic_spec(specs.width, width_ref_, - ctx); - detail::handle_dynamic_spec(precision, - precision_ref_, ctx); + auto out = basic_appender(buf); + detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_, + ctx); + detail::handle_dynamic_spec(specs.dynamic_precision(), precision, + precision_ref_, ctx); if (begin == end || *begin == '}') { out = detail::format_duration_value(out, d.count(), precision); detail::format_duration_unit(out); @@ -2300,16 +2216,68 @@ struct formatter, Char> { } }; -template -struct formatter, - Char> : formatter { - FMT_CONSTEXPR formatter() { - this->format_str_ = detail::string_literal{}; +template struct formatter { + private: + format_specs specs_; + detail::arg_ref width_ref_; + + protected: + basic_string_view fmt_; + + template + auto do_format(const std::tm& tm, FormatContext& ctx, + const Duration* subsecs) const -> decltype(ctx.out()) { + auto specs = specs_; + auto buf = basic_memory_buffer(); + auto out = basic_appender(buf); + detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_, + ctx); + + auto loc_ref = ctx.locale(); + detail::get_locale loc(static_cast(loc_ref), loc_ref); + auto w = + detail::tm_writer(loc, out, tm, subsecs); + detail::parse_chrono_format(fmt_.begin(), fmt_.end(), w); + return detail::write( + ctx.out(), basic_string_view(buf.data(), buf.size()), specs); + } + + public: + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { + auto it = ctx.begin(), end = ctx.end(); + if (it == end || *it == '}') return it; + + it = detail::parse_align(it, end, specs_); + if (it == end) return it; + + Char c = *it; + if ((c >= '0' && c <= '9') || c == '{') { + it = detail::parse_width(it, end, specs_, width_ref_, ctx); + if (it == end) return it; + } + + end = detail::parse_chrono_format(it, end, detail::tm_format_checker()); + // Replace the default format string only if the new spec is not empty. + if (end != it) fmt_ = {it, detail::to_unsigned(end - it)}; + return end; } template - auto format(std::chrono::time_point val, - FormatContext& ctx) const -> decltype(ctx.out()) { + auto format(const std::tm& tm, FormatContext& ctx) const + -> decltype(ctx.out()) { + return do_format(tm, ctx, nullptr); + } +}; + +template +struct formatter, Char> : formatter { + FMT_CONSTEXPR formatter() { + this->fmt_ = detail::string_literal(); + } + + template + auto format(sys_time val, FormatContext& ctx) const + -> decltype(ctx.out()) { std::tm tm = gmtime(val); using period = typename Duration::period; if (detail::const_check( @@ -2318,111 +2286,49 @@ struct formatter, return formatter::format(tm, ctx); } Duration epoch = val.time_since_epoch(); - Duration subsecs = detail::fmt_duration_cast( - epoch - detail::fmt_duration_cast(epoch)); + Duration subsecs = detail::duration_cast( + epoch - detail::duration_cast(epoch)); if (subsecs.count() < 0) { - auto second = - detail::fmt_duration_cast(std::chrono::seconds(1)); + auto second = detail::duration_cast(std::chrono::seconds(1)); if (tm.tm_sec != 0) --tm.tm_sec; else tm = gmtime(val - second); - subsecs += detail::fmt_duration_cast(std::chrono::seconds(1)); + subsecs += detail::duration_cast(std::chrono::seconds(1)); } return formatter::do_format(tm, ctx, &subsecs); } }; -#if FMT_USE_LOCAL_TIME -template -struct formatter, Char> - : formatter { +template +struct formatter, Char> + : formatter, Char> { + template + auto format(utc_time val, FormatContext& ctx) const + -> decltype(ctx.out()) { + return formatter, Char>::format( + detail::utc_clock::to_sys(val), ctx); + } +}; + +template +struct formatter, Char> : formatter { FMT_CONSTEXPR formatter() { - this->format_str_ = detail::string_literal{}; + this->fmt_ = detail::string_literal(); } template - auto format(std::chrono::local_time val, FormatContext& ctx) const + auto format(local_time val, FormatContext& ctx) const -> decltype(ctx.out()) { using period = typename Duration::period; - if (period::num != 1 || period::den != 1 || - std::is_floating_point::value) { - const auto epoch = val.time_since_epoch(); - const auto subsecs = detail::fmt_duration_cast( - epoch - detail::fmt_duration_cast(epoch)); - - return formatter::do_format(localtime(val), ctx, &subsecs); + if (period::num == 1 && period::den == 1 && + !std::is_floating_point::value) { + return formatter::format(localtime(val), ctx); } - - return formatter::format(localtime(val), ctx); - } -}; -#endif - -#if FMT_USE_UTC_TIME -template -struct formatter, - Char> - : formatter, - Char> { - template - auto format(std::chrono::time_point val, - FormatContext& ctx) const -> decltype(ctx.out()) { - return formatter< - std::chrono::time_point, - Char>::format(std::chrono::utc_clock::to_sys(val), ctx); - } -}; -#endif - -template struct formatter { - private: - format_specs specs_; - detail::arg_ref width_ref_; - - protected: - basic_string_view format_str_; - - template - auto do_format(const std::tm& tm, FormatContext& ctx, - const Duration* subsecs) const -> decltype(ctx.out()) { - auto specs = specs_; - auto buf = basic_memory_buffer(); - auto out = std::back_inserter(buf); - detail::handle_dynamic_spec(specs.width, width_ref_, - ctx); - - auto loc_ref = ctx.locale(); - detail::get_locale loc(static_cast(loc_ref), loc_ref); - auto w = - detail::tm_writer(loc, out, tm, subsecs); - detail::parse_chrono_format(format_str_.begin(), format_str_.end(), w); - return detail::write( - ctx.out(), basic_string_view(buf.data(), buf.size()), specs); - } - - public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { - auto it = ctx.begin(), end = ctx.end(); - if (it == end || *it == '}') return it; - - it = detail::parse_align(it, end, specs_); - if (it == end) return it; - - it = detail::parse_dynamic_spec(it, end, specs_.width, width_ref_, ctx); - if (it == end) return it; - - end = detail::parse_chrono_format(it, end, detail::tm_format_checker()); - // Replace the default format_str only if the new spec is not empty. - if (end != it) format_str_ = {it, detail::to_unsigned(end - it)}; - return end; - } - - template - auto format(const std::tm& tm, FormatContext& ctx) const - -> decltype(ctx.out()) { - return do_format(tm, ctx, nullptr); + auto epoch = val.time_since_epoch(); + auto subsecs = detail::duration_cast( + epoch - detail::duration_cast(epoch)); + return formatter::do_format(localtime(val), ctx, &subsecs); } }; diff --git a/src/fmt/color.h b/src/fmt/color.h index f0e9dd94ef..2faaf3a067 100644 --- a/src/fmt/color.h +++ b/src/fmt/color.h @@ -330,7 +330,7 @@ FMT_CONSTEXPR inline auto operator|(emphasis lhs, emphasis rhs) noexcept namespace detail { template struct ansi_color_escape { - FMT_CONSTEXPR ansi_color_escape(detail::color_type text_color, + FMT_CONSTEXPR ansi_color_escape(color_type text_color, const char* esc) noexcept { // If we have a terminal color, we need to output another escape code // sequence. @@ -412,13 +412,13 @@ template struct ansi_color_escape { }; template -FMT_CONSTEXPR auto make_foreground_color(detail::color_type foreground) noexcept +FMT_CONSTEXPR auto make_foreground_color(color_type foreground) noexcept -> ansi_color_escape { return ansi_color_escape(foreground, "\x1b[38;2;"); } template -FMT_CONSTEXPR auto make_background_color(detail::color_type background) noexcept +FMT_CONSTEXPR auto make_background_color(color_type background) noexcept -> ansi_color_escape { return ansi_color_escape(background, "\x1b[48;2;"); } @@ -434,36 +434,35 @@ template inline void reset_color(buffer& buffer) { buffer.append(reset_color.begin(), reset_color.end()); } -template struct styled_arg : detail::view { +template struct styled_arg : view { const T& value; text_style style; styled_arg(const T& v, text_style s) : value(v), style(s) {} }; template -void vformat_to( - buffer& buf, const text_style& ts, basic_string_view format_str, - basic_format_args>> args) { +void vformat_to(buffer& buf, const text_style& ts, + basic_string_view fmt, + basic_format_args> args) { bool has_style = false; if (ts.has_emphasis()) { has_style = true; - auto emphasis = detail::make_emphasis(ts.get_emphasis()); + auto emphasis = make_emphasis(ts.get_emphasis()); buf.append(emphasis.begin(), emphasis.end()); } if (ts.has_foreground()) { has_style = true; - auto foreground = detail::make_foreground_color(ts.get_foreground()); + auto foreground = make_foreground_color(ts.get_foreground()); buf.append(foreground.begin(), foreground.end()); } if (ts.has_background()) { has_style = true; - auto background = detail::make_background_color(ts.get_background()); + auto background = make_background_color(ts.get_background()); buf.append(background.begin(), background.end()); } - detail::vformat_to(buf, format_str, args, {}); - if (has_style) detail::reset_color(buf); + vformat_to(buf, fmt, args); + if (has_style) reset_color(buf); } - } // namespace detail inline void vprint(FILE* f, const text_style& ts, string_view fmt, @@ -485,7 +484,7 @@ inline void vprint(FILE* f, const text_style& ts, string_view fmt, template void print(FILE* f, const text_style& ts, format_string fmt, T&&... args) { - vprint(f, ts, fmt, fmt::make_format_args(args...)); + vprint(f, ts, fmt.str, vargs{{args...}}); } /** @@ -524,7 +523,7 @@ inline auto vformat(const text_style& ts, string_view fmt, format_args args) template inline auto format(const text_style& ts, format_string fmt, T&&... args) -> std::string { - return fmt::vformat(ts, fmt, fmt::make_format_args(args...)); + return fmt::vformat(ts, fmt.str, vargs{{args...}}); } /// Formats a string with the given text_style and writes the output to `out`. @@ -551,7 +550,7 @@ template ::value)> inline auto format_to(OutputIt out, const text_style& ts, format_string fmt, T&&... args) -> OutputIt { - return vformat_to(out, ts, fmt, fmt::make_format_args(args...)); + return vformat_to(out, ts, fmt.str, vargs{{args...}}); } template @@ -560,31 +559,30 @@ struct formatter, Char> : formatter { auto format(const detail::styled_arg& arg, FormatContext& ctx) const -> decltype(ctx.out()) { const auto& ts = arg.style; - const auto& value = arg.value; auto out = ctx.out(); bool has_style = false; if (ts.has_emphasis()) { has_style = true; auto emphasis = detail::make_emphasis(ts.get_emphasis()); - out = std::copy(emphasis.begin(), emphasis.end(), out); + out = detail::copy(emphasis.begin(), emphasis.end(), out); } if (ts.has_foreground()) { has_style = true; auto foreground = detail::make_foreground_color(ts.get_foreground()); - out = std::copy(foreground.begin(), foreground.end(), out); + out = detail::copy(foreground.begin(), foreground.end(), out); } if (ts.has_background()) { has_style = true; auto background = detail::make_background_color(ts.get_background()); - out = std::copy(background.begin(), background.end(), out); + out = detail::copy(background.begin(), background.end(), out); } - out = formatter::format(value, ctx); + out = formatter::format(arg.value, ctx); if (has_style) { auto reset_color = string_view("\x1b[0m"); - out = std::copy(reset_color.begin(), reset_color.end(), out); + out = detail::copy(reset_color.begin(), reset_color.end(), out); } return out; } diff --git a/src/fmt/compile.h b/src/fmt/compile.h index b2afc2c309..68b451c71d 100644 --- a/src/fmt/compile.h +++ b/src/fmt/compile.h @@ -21,12 +21,6 @@ FMT_EXPORT class compiled_string {}; namespace detail { -template -FMT_CONSTEXPR inline auto copy(InputIt begin, InputIt end, counting_iterator it) - -> counting_iterator { - return it + (end - begin); -} - template struct is_compiled_string : std::is_base_of {}; @@ -42,17 +36,16 @@ struct is_compiled_string : std::is_base_of {}; * std::string s = fmt::format(FMT_COMPILE("{}"), 42); */ #if defined(__cpp_if_constexpr) && defined(__cpp_return_type_deduction) -# define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::compiled_string, explicit) +# define FMT_COMPILE(s) FMT_STRING_IMPL(s, fmt::compiled_string) #else # define FMT_COMPILE(s) FMT_STRING(s) #endif #if FMT_USE_NONTYPE_TEMPLATE_ARGS -template Str> +template Str> struct udl_compiled_string : compiled_string { using char_type = Char; - explicit constexpr operator basic_string_view() const { + constexpr explicit operator basic_string_view() const { return {Str.data, N - 1}; } }; @@ -77,6 +70,29 @@ constexpr const auto& get([[maybe_unused]] const T& first, return detail::get(rest...); } +# if FMT_USE_NONTYPE_TEMPLATE_ARGS +template +constexpr auto get_arg_index_by_name(basic_string_view name) -> int { + if constexpr (is_static_named_arg()) { + if (name == T::name) return N; + } + if constexpr (sizeof...(Args) > 0) + return get_arg_index_by_name(name); + (void)name; // Workaround an MSVC bug about "unused" parameter. + return -1; +} +# endif + +template +FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view name) -> int { +# if FMT_USE_NONTYPE_TEMPLATE_ARGS + if constexpr (sizeof...(Args) > 0) + return get_arg_index_by_name<0, Args...>(name); +# endif + (void)name; + return -1; +} + template constexpr int get_arg_index_by_name(basic_string_view name, type_list) { @@ -149,8 +165,9 @@ template struct field { if constexpr (std::is_convertible>::value) { auto s = basic_string_view(arg); return copy(s.begin(), s.end(), out); + } else { + return write(out, arg); } - return write(out, arg); } }; @@ -275,6 +292,7 @@ constexpr parse_specs_result parse_specs(basic_string_view str, } template struct arg_id_handler { + arg_id_kind kind; arg_ref arg_id; constexpr int on_auto() { @@ -282,25 +300,28 @@ template struct arg_id_handler { return 0; } constexpr int on_index(int id) { + kind = arg_id_kind::index; arg_id = arg_ref(id); return 0; } constexpr int on_name(basic_string_view id) { + kind = arg_id_kind::name; arg_id = arg_ref(id); return 0; } }; template struct parse_arg_id_result { + arg_id_kind kind; arg_ref arg_id; const Char* arg_id_end; }; template constexpr auto parse_arg_id(const Char* begin, const Char* end) { - auto handler = arg_id_handler{arg_ref{}}; + auto handler = arg_id_handler{arg_id_kind::none, arg_ref{}}; auto arg_id_end = parse_arg_id(begin, end, handler); - return parse_arg_id_result{handler.arg_id, arg_id_end}; + return parse_arg_id_result{handler.kind, handler.arg_id, arg_id_end}; } template struct field_type { @@ -363,18 +384,18 @@ constexpr auto compile_format_string(S fmt) { constexpr char_type c = arg_id_end_pos != str.size() ? str[arg_id_end_pos] : char_type(); static_assert(c == '}' || c == ':', "missing '}' in format string"); - if constexpr (arg_id_result.arg_id.kind == arg_id_kind::index) { + if constexpr (arg_id_result.kind == arg_id_kind::index) { static_assert( ID == manual_indexing_id || ID == 0, "cannot switch from automatic to manual argument indexing"); - constexpr auto arg_index = arg_id_result.arg_id.val.index; + constexpr auto arg_index = arg_id_result.arg_id.index; return parse_replacement_field_then_tail, Args, arg_id_end_pos, arg_index, manual_indexing_id>( fmt); - } else if constexpr (arg_id_result.arg_id.kind == arg_id_kind::name) { + } else if constexpr (arg_id_result.kind == arg_id_kind::name) { constexpr auto arg_index = - get_arg_index_by_name(arg_id_result.arg_id.val.name, Args{}); + get_arg_index_by_name(arg_id_result.arg_id.name, Args{}); if constexpr (arg_index >= 0) { constexpr auto next_id = ID != manual_indexing_id ? ID + 1 : manual_indexing_id; @@ -383,8 +404,7 @@ constexpr auto compile_format_string(S fmt) { arg_index, next_id>(fmt); } else if constexpr (c == '}') { return parse_tail( - runtime_named_field{arg_id_result.arg_id.val.name}, - fmt); + runtime_named_field{arg_id_result.arg_id.name}, fmt); } else if constexpr (c == ':') { return unknown_format(); // no type info for specs parsing } @@ -496,15 +516,17 @@ template ::value)> FMT_CONSTEXPR20 auto formatted_size(const S& fmt, const Args&... args) -> size_t { - return fmt::format_to(detail::counting_iterator(), fmt, args...).count(); + auto buf = detail::counting_buffer<>(); + fmt::format_to(appender(buf), fmt, args...); + return buf.count(); } template ::value)> void print(std::FILE* f, const S& fmt, const Args&... args) { - memory_buffer buffer; - fmt::format_to(std::back_inserter(buffer), fmt, args...); - detail::print(f, {buffer.data(), buffer.size()}); + auto buf = memory_buffer(); + fmt::format_to(appender(buf), fmt, args...); + detail::print(f, {buf.data(), buf.size()}); } template constexpr auto operator""_cf() { +template constexpr auto operator""_cf() { using char_t = remove_cvref_t; return detail::udl_compiled_string(); diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h index a887483b6f..38308bf2a0 100644 --- a/src/fmt/format-inl.h +++ b/src/fmt/format-inl.h @@ -14,10 +14,6 @@ # include # include # include - -# if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) -# include -# endif #endif #if defined(_WIN32) && !defined(FMT_USE_WRITE_CONSOLE) @@ -26,16 +22,22 @@ #include "format.h" +#if FMT_USE_LOCALE +# include +#endif + +#ifndef FMT_FUNC +# define FMT_FUNC +#endif + FMT_BEGIN_NAMESPACE namespace detail { FMT_FUNC void assert_fail(const char* file, int line, const char* message) { // Use unchecked std::fprintf to avoid triggering another assertion when - // writing to stderr fails - std::fprintf(stderr, "%s:%d: assertion failed: %s", file, line, message); - // Chosen instead of std::abort to satisfy Clang in CUDA mode during device - // code pass. - std::terminate(); + // writing to stderr fails. + fprintf(stderr, "%s:%d: assertion failed: %s", file, line, message); + abort(); } FMT_FUNC void format_error_code(detail::buffer& out, int error_code, @@ -61,86 +63,93 @@ FMT_FUNC void format_error_code(detail::buffer& out, int error_code, FMT_ASSERT(out.size() <= inline_buffer_size, ""); } -FMT_FUNC void report_error(format_func func, int error_code, - const char* message) noexcept { +FMT_FUNC void do_report_error(format_func func, int error_code, + const char* message) noexcept { memory_buffer full_message; func(full_message, error_code, message); - // Don't use fwrite_fully because the latter may throw. + // Don't use fwrite_all because the latter may throw. if (std::fwrite(full_message.data(), full_message.size(), 1, stderr) > 0) std::fputc('\n', stderr); } // A wrapper around fwrite that throws on error. -inline void fwrite_fully(const void* ptr, size_t count, FILE* stream) { +inline void fwrite_all(const void* ptr, size_t count, FILE* stream) { size_t written = std::fwrite(ptr, 1, count, stream); if (written < count) FMT_THROW(system_error(errno, FMT_STRING("cannot write to file"))); } -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR -template +#if FMT_USE_LOCALE +using std::locale; +using std::numpunct; +using std::use_facet; + +template > locale_ref::locale_ref(const Locale& loc) : locale_(&loc) { - static_assert(std::is_same::value, ""); + static_assert(std::is_same::value, ""); } +#else +struct locale {}; +template struct numpunct { + auto grouping() const -> std::string { return "\03"; } + auto thousands_sep() const -> Char { return ','; } + auto decimal_point() const -> Char { return '.'; } +}; +template Facet use_facet(locale) { return {}; } +#endif // FMT_USE_LOCALE template auto locale_ref::get() const -> Locale { - static_assert(std::is_same::value, ""); - return locale_ ? *static_cast(locale_) : std::locale(); + static_assert(std::is_same::value, ""); +#if FMT_USE_LOCALE + if (locale_) return *static_cast(locale_); +#endif + return locale(); } template FMT_FUNC auto thousands_sep_impl(locale_ref loc) -> thousands_sep_result { - auto& facet = std::use_facet>(loc.get()); + auto&& facet = use_facet>(loc.get()); auto grouping = facet.grouping(); auto thousands_sep = grouping.empty() ? Char() : facet.thousands_sep(); return {std::move(grouping), thousands_sep}; } template FMT_FUNC auto decimal_point_impl(locale_ref loc) -> Char { - return std::use_facet>(loc.get()) - .decimal_point(); + return use_facet>(loc.get()).decimal_point(); } -#else -template -FMT_FUNC auto thousands_sep_impl(locale_ref) -> thousands_sep_result { - return {"\03", FMT_STATIC_THOUSANDS_SEPARATOR}; -} -template FMT_FUNC Char decimal_point_impl(locale_ref) { - return '.'; -} -#endif +#if FMT_USE_LOCALE FMT_FUNC auto write_loc(appender out, loc_value value, const format_specs& specs, locale_ref loc) -> bool { -#ifdef FMT_STATIC_THOUSANDS_SEPARATOR - value.visit(loc_writer<>{ - out, specs, std::string(1, FMT_STATIC_THOUSANDS_SEPARATOR), "\3", "."}); - return true; -#else auto locale = loc.get(); // We cannot use the num_put facet because it may produce output in // a wrong encoding. using facet = format_facet; if (std::has_facet(locale)) - return std::use_facet(locale).put(out, value, specs); + return use_facet(locale).put(out, value, specs); return facet(locale).put(out, value, specs); -#endif } +#endif } // namespace detail FMT_FUNC void report_error(const char* message) { - FMT_THROW(format_error(message)); +#if FMT_USE_EXCEPTIONS + throw format_error(message); +#else + fputs(message, stderr); + abort(); +#endif } template typename Locale::id format_facet::id; -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR template format_facet::format_facet(Locale& loc) { - auto& numpunct = std::use_facet>(loc); - grouping_ = numpunct.grouping(); - if (!grouping_.empty()) separator_ = std::string(1, numpunct.thousands_sep()); + auto& np = detail::use_facet>(loc); + grouping_ = np.grouping(); + if (!grouping_.empty()) separator_ = std::string(1, np.thousands_sep()); } +#if FMT_USE_LOCALE template <> FMT_API FMT_FUNC auto format_facet::do_put( appender out, loc_value val, const format_specs& specs) const -> bool { @@ -1425,7 +1434,7 @@ FMT_FUNC void format_system_error(detail::buffer& out, int error_code, FMT_FUNC void report_system_error(int error_code, const char* message) noexcept { - report_error(format_system_error, error_code, message); + do_report_error(format_system_error, error_code, message); } FMT_FUNC auto vformat(string_view fmt, format_args args) -> std::string { @@ -1438,6 +1447,15 @@ FMT_FUNC auto vformat(string_view fmt, format_args args) -> std::string { namespace detail { +FMT_FUNC void vformat_to(buffer& buf, string_view fmt, format_args args, + locale_ref loc) { + auto out = appender(buf); + if (fmt.size() == 2 && equal2(fmt.data(), "{}")) + return args.get(0).visit(default_arg_formatter{out}); + parse_format_string( + fmt, format_handler{parse_context(fmt), {out, args, loc}}); +} + template struct span { T* data; size_t size; @@ -1508,6 +1526,7 @@ template class glibc_file : public file_base { void init_buffer() { if (this->file_->_IO_write_ptr) return; // Force buffer initialization by placing and removing a char in a buffer. + assume(this->file_->_IO_write_ptr >= this->file_->_IO_write_end); putc_unlocked(0, this->file_); --this->file_->_IO_write_ptr; } @@ -1615,7 +1634,7 @@ template class fallback_file : public file_base { }; #ifndef FMT_USE_FALLBACK_FILE -# define FMT_USE_FALLBACK_FILE 1 +# define FMT_USE_FALLBACK_FILE 0 #endif template // std::signbit -# include // uint32_t -# include // std::memcpy -# include // std::initializer_list -# include // std::numeric_limits +# include // std::signbit +# include // std::byte +# include // uint32_t +# include // std::memcpy +# include // std::numeric_limits +# include // std::bad_alloc # if defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI) // Workaround for pre gcc 5 libstdc++. # include // std::allocator_traits @@ -54,7 +55,7 @@ # include // std::string # include // std::system_error -// Checking FMT_CPLUSPLUS for warning suppression in MSVC. +// Check FMT_CPLUSPLUS to avoid a warning in MSVC. # if FMT_HAS_INCLUDE() && FMT_CPLUSPLUS > 201703L # include // std::bit_cast # endif @@ -65,26 +66,42 @@ # include # define FMT_USE_STRING_VIEW # endif + +# if FMT_MSC_VERSION +# include // _BitScanReverse[64], _umul128 +# endif #endif // FMT_MODULE +#if defined(FMT_USE_NONTYPE_TEMPLATE_ARGS) +// Use the provided definition. +#elif defined(__NVCOMPILER) +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 +#elif FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 +#elif defined(__cpp_nontype_template_args) && \ + __cpp_nontype_template_args >= 201911L +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 +#elif FMT_CLANG_VERSION >= 1200 && FMT_CPLUSPLUS >= 202002L +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 +#else +# define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 +#endif + #if defined __cpp_inline_variables && __cpp_inline_variables >= 201606L # define FMT_INLINE_VARIABLE inline #else # define FMT_INLINE_VARIABLE #endif -#ifndef FMT_NO_UNIQUE_ADDRESS -# if FMT_CPLUSPLUS >= 202002L -# if FMT_HAS_CPP_ATTRIBUTE(no_unique_address) -# define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]] -// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485). -# elif (FMT_MSC_VERSION >= 1929) && !FMT_CLANG_VERSION -# define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]] -# endif -# endif -#endif -#ifndef FMT_NO_UNIQUE_ADDRESS -# define FMT_NO_UNIQUE_ADDRESS +// Check if RTTI is disabled. +#ifdef FMT_USE_RTTI +// Use the provided definition. +#elif defined(__GXX_RTTI) || FMT_HAS_FEATURE(cxx_rtti) || defined(_CPPRTTI) || \ + defined(__INTEL_RTTI__) || defined(__RTTI) +// __RTTI is for EDG compilers. _CPPRTTI is for MSVC. +# define FMT_USE_RTTI 1 +#else +# define FMT_USE_RTTI 0 #endif // Visibility when compiled as a shared library/object. @@ -94,12 +111,6 @@ # define FMT_SO_VISIBILITY(value) #endif -#ifdef __has_builtin -# define FMT_HAS_BUILTIN(x) __has_builtin(x) -#else -# define FMT_HAS_BUILTIN(x) 0 -#endif - #if FMT_GCC_VERSION || FMT_CLANG_VERSION # define FMT_NOINLINE __attribute__((noinline)) #else @@ -107,14 +118,18 @@ #endif namespace std { -template <> struct iterator_traits { +template struct iterator_traits> { using iterator_category = output_iterator_tag; - using value_type = char; + using value_type = T; + using difference_type = + decltype(static_cast(nullptr) - static_cast(nullptr)); + using pointer = void; + using reference = void; }; } // namespace std #ifndef FMT_THROW -# if FMT_EXCEPTIONS +# if FMT_USE_EXCEPTIONS # if FMT_MSC_VERSION || defined(__NVCC__) FMT_BEGIN_NAMESPACE namespace detail { @@ -133,29 +148,21 @@ FMT_END_NAMESPACE # else # define FMT_THROW(x) \ ::fmt::detail::assert_fail(__FILE__, __LINE__, (x).what()) -# endif -#endif +# endif // FMT_USE_EXCEPTIONS +#endif // FMT_THROW -#ifndef FMT_MAYBE_UNUSED -# if FMT_HAS_CPP17_ATTRIBUTE(maybe_unused) -# define FMT_MAYBE_UNUSED [[maybe_unused]] -# else -# define FMT_MAYBE_UNUSED -# endif +#ifdef FMT_NO_UNIQUE_ADDRESS +// Use the provided definition. +#elif FMT_CPLUSPLUS < 202002L +// Not supported. +#elif FMT_HAS_CPP_ATTRIBUTE(no_unique_address) +# define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]] +// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485). +#elif FMT_MSC_VERSION >= 1929 && !FMT_CLANG_VERSION +# define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]] #endif - -#ifndef FMT_USE_USER_DEFINED_LITERALS -// EDG based compilers (Intel, NVIDIA, Elbrus, etc), GCC and MSVC support UDLs. -// -// GCC before 4.9 requires a space in `operator"" _a` which is invalid in later -// compiler versions. -# if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 409 || \ - FMT_MSC_VERSION >= 1900) && \ - (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= /* UDL feature */ 480) -# define FMT_USE_USER_DEFINED_LITERALS 1 -# else -# define FMT_USE_USER_DEFINED_LITERALS 0 -# endif +#ifndef FMT_NO_UNIQUE_ADDRESS +# define FMT_NO_UNIQUE_ADDRESS #endif // Defining FMT_REDUCE_INT_INSTANTIATIONS to 1, will reduce the number of @@ -166,7 +173,15 @@ FMT_END_NAMESPACE # define FMT_REDUCE_INT_INSTANTIATIONS 0 #endif -// __builtin_clz is broken in clang with Microsoft CodeGen: +FMT_BEGIN_NAMESPACE + +template +struct is_contiguous> + : std::true_type {}; + +namespace detail { + +// __builtin_clz is broken in clang with Microsoft codegen: // https://github.com/fmtlib/fmt/issues/519. #if !FMT_MSC_VERSION # if FMT_HAS_BUILTIN(__builtin_clz) || FMT_GCC_VERSION || FMT_ICC_VERSION @@ -177,53 +192,30 @@ FMT_END_NAMESPACE # endif #endif -// __builtin_ctz is broken in Intel Compiler Classic on Windows: -// https://github.com/fmtlib/fmt/issues/2510. -#ifndef __ICL -# if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION || \ - defined(__NVCOMPILER) -# define FMT_BUILTIN_CTZ(n) __builtin_ctz(n) -# endif -# if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || \ - FMT_ICC_VERSION || defined(__NVCOMPILER) -# define FMT_BUILTIN_CTZLL(n) __builtin_ctzll(n) -# endif -#endif - -#if FMT_MSC_VERSION -# include // _BitScanReverse[64], _BitScanForward[64], _umul128 -#endif - -// Some compilers masquerade as both MSVC and GCC-likes or otherwise support +// Some compilers masquerade as both MSVC and GCC but otherwise support // __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the // MSVC intrinsics if the clz and clzll builtins are not available. -#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) && \ - !defined(FMT_BUILTIN_CTZLL) -FMT_BEGIN_NAMESPACE -namespace detail { +#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning. -# if !defined(__clang__) -# pragma intrinsic(_BitScanForward) +# ifndef __clang__ # pragma intrinsic(_BitScanReverse) -# if defined(_WIN64) -# pragma intrinsic(_BitScanForward64) +# ifdef _WIN64 # pragma intrinsic(_BitScanReverse64) # endif # endif inline auto clz(uint32_t x) -> int { + FMT_ASSERT(x != 0, ""); + FMT_MSC_WARNING(suppress : 6102) // Suppress a bogus static analysis warning. unsigned long r = 0; _BitScanReverse(&r, x); - FMT_ASSERT(x != 0, ""); - // Static analysis complains about using uninitialized data - // "r", but the only way that can happen is if "x" is 0, - // which the callers guarantee to not happen. - FMT_MSC_WARNING(suppress : 6102) return 31 ^ static_cast(r); } # define FMT_BUILTIN_CLZ(n) detail::clz(n) inline auto clzll(uint64_t x) -> int { + FMT_ASSERT(x != 0, ""); + FMT_MSC_WARNING(suppress : 6102) // Suppress a bogus static analysis warning. unsigned long r = 0; # ifdef _WIN64 _BitScanReverse64(&r, x); @@ -234,48 +226,10 @@ inline auto clzll(uint64_t x) -> int { // Scan the low 32 bits. _BitScanReverse(&r, static_cast(x)); # endif - FMT_ASSERT(x != 0, ""); - FMT_MSC_WARNING(suppress : 6102) // Suppress a bogus static analysis warning. return 63 ^ static_cast(r); } # define FMT_BUILTIN_CLZLL(n) detail::clzll(n) - -inline auto ctz(uint32_t x) -> int { - unsigned long r = 0; - _BitScanForward(&r, x); - FMT_ASSERT(x != 0, ""); - FMT_MSC_WARNING(suppress : 6102) // Suppress a bogus static analysis warning. - return static_cast(r); -} -# define FMT_BUILTIN_CTZ(n) detail::ctz(n) - -inline auto ctzll(uint64_t x) -> int { - unsigned long r = 0; - FMT_ASSERT(x != 0, ""); - FMT_MSC_WARNING(suppress : 6102) // Suppress a bogus static analysis warning. -# ifdef _WIN64 - _BitScanForward64(&r, x); -# else - // Scan the low 32 bits. - if (_BitScanForward(&r, static_cast(x))) return static_cast(r); - // Scan the high 32 bits. - _BitScanForward(&r, static_cast(x >> 32)); - r += 32; -# endif - return static_cast(r); -} -# define FMT_BUILTIN_CTZLL(n) detail::ctzll(n) -} // namespace detail -FMT_END_NAMESPACE -#endif - -FMT_BEGIN_NAMESPACE - -template -struct is_contiguous> - : std::true_type {}; - -namespace detail { +#endif // FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) { ignore_unused(condition); @@ -290,6 +244,17 @@ template using std_string_view = std::basic_string_view; template struct std_string_view {}; #endif +template struct string_literal { + static constexpr Char value[sizeof...(C)] = {C...}; + constexpr operator basic_string_view() const { + return {value, sizeof...(C)}; + } +}; +#if FMT_CPLUSPLUS < 201703L +template +constexpr Char string_literal::value[sizeof...(C)]; +#endif + // Implementation of std::bit_cast for pre-C++20. template FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To { @@ -359,13 +324,14 @@ class uint128_fallback { -> uint128_fallback { return {~n.hi_, ~n.lo_}; } - friend auto operator+(const uint128_fallback& lhs, - const uint128_fallback& rhs) -> uint128_fallback { + friend FMT_CONSTEXPR auto operator+(const uint128_fallback& lhs, + const uint128_fallback& rhs) + -> uint128_fallback { auto result = uint128_fallback(lhs); result += rhs; return result; } - friend auto operator*(const uint128_fallback& lhs, uint32_t rhs) + friend FMT_CONSTEXPR auto operator*(const uint128_fallback& lhs, uint32_t rhs) -> uint128_fallback { FMT_ASSERT(lhs.hi_ == 0, ""); uint64_t hi = (lhs.lo_ >> 32) * rhs; @@ -373,7 +339,7 @@ class uint128_fallback { uint64_t new_lo = (hi << 32) + lo; return {(hi >> 32) + (new_lo < lo ? 1 : 0), new_lo}; } - friend auto operator-(const uint128_fallback& lhs, uint64_t rhs) + friend constexpr auto operator-(const uint128_fallback& lhs, uint64_t rhs) -> uint128_fallback { return {lhs.hi_ - (lhs.lo_ < rhs ? 1 : 0), lhs.lo_ - rhs}; } @@ -453,17 +419,17 @@ template <> constexpr auto num_bits() -> int { return 128; } // and 128-bit pointers to uint128_fallback. template sizeof(From))> inline auto bit_cast(const From& from) -> To { - constexpr auto size = static_cast(sizeof(From) / sizeof(unsigned)); + constexpr auto size = static_cast(sizeof(From) / sizeof(unsigned short)); struct data_t { - unsigned value[static_cast(size)]; + unsigned short value[static_cast(size)]; } data = bit_cast(from); auto result = To(); if (const_check(is_big_endian())) { for (int i = 0; i < size; ++i) - result = (result << num_bits()) | data.value[i]; + result = (result << num_bits()) | data.value[i]; } else { for (int i = size - 1; i >= 0; --i) - result = (result << num_bits()) | data.value[i]; + result = (result << num_bits()) | data.value[i]; } return result; } @@ -499,21 +465,6 @@ FMT_INLINE void assume(bool condition) { #endif } -// An approximation of iterator_t for pre-C++20 systems. -template -using iterator_t = decltype(std::begin(std::declval())); -template using sentinel_t = decltype(std::end(std::declval())); - -// A workaround for std::string not having mutable data() until C++17. -template -inline auto get_data(std::basic_string& s) -> Char* { - return &s[0]; -} -template -inline auto get_data(Container& c) -> typename Container::value_type* { - return c.data(); -} - // Attempts to reserve space for n extra characters in the output range. // Returns a pointer to the reserved range or a reference to it. template = 307 && !FMT_ICC_VERSION __attribute__((no_sanitize("undefined"))) #endif -inline auto +FMT_CONSTEXPR20 inline auto reserve(OutputIt it, size_t n) -> typename OutputIt::value_type* { auto& c = get_container(it); size_t size = c.size(); c.resize(size + n); - return get_data(c) + size; + return &c[size]; } template -inline auto reserve(basic_appender it, size_t n) -> basic_appender { +FMT_CONSTEXPR20 inline auto reserve(basic_appender it, size_t n) + -> basic_appender { buffer& buf = get_container(it); buf.try_reserve(buf.size() + n); return it; @@ -550,10 +502,11 @@ template constexpr auto to_pointer(OutputIt, size_t) -> T* { return nullptr; } -template auto to_pointer(basic_appender it, size_t n) -> T* { +template +FMT_CONSTEXPR20 auto to_pointer(basic_appender it, size_t n) -> T* { buffer& buf = get_container(it); + buf.try_reserve(buf.size() + n); auto size = buf.size(); - buf.try_reserve(size + n); if (buf.capacity() < size + n) return nullptr; buf.try_resize(size + n); return buf.data() + size; @@ -583,9 +536,7 @@ FMT_CONSTEXPR auto fill_n(OutputIt out, Size count, const T& value) } template FMT_CONSTEXPR20 auto fill_n(T* out, Size count, char value) -> T* { - if (is_constant_evaluated()) { - return fill_n(out, count, value); - } + if (is_constant_evaluated()) return fill_n(out, count, value); std::memset(out, value, to_unsigned(count)); return out + count; } @@ -664,6 +615,7 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) { string_view(ptr, error ? 1 : to_unsigned(end - buf_ptr))); return result ? (error ? buf_ptr + 1 : end) : nullptr; }; + auto p = s.data(); const size_t block_size = 4; // utf8_decode always reads blocks of 4 chars. if (s.size() >= block_size) { @@ -672,17 +624,20 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) { if (!p) return; } } - if (auto num_chars_left = s.data() + s.size() - p) { - char buf[2 * block_size - 1] = {}; - copy(p, p + num_chars_left, buf); - const char* buf_ptr = buf; - do { - auto end = decode(buf_ptr, p); - if (!end) return; - p += end - buf_ptr; - buf_ptr = end; - } while (buf_ptr - buf < num_chars_left); - } + auto num_chars_left = to_unsigned(s.data() + s.size() - p); + if (num_chars_left == 0) return; + + // Suppress bogus -Wstringop-overflow. + if (FMT_GCC_VERSION) num_chars_left &= 3; + char buf[2 * block_size - 1] = {}; + copy(p, p + num_chars_left, buf); + const char* buf_ptr = buf; + do { + auto end = decode(buf_ptr, p); + if (!end) return; + p += end - buf_ptr; + buf_ptr = end; + } while (buf_ptr < buf + num_chars_left); } template @@ -697,7 +652,7 @@ FMT_CONSTEXPR inline auto compute_width(string_view s) -> size_t { struct count_code_points { size_t* count; FMT_CONSTEXPR auto operator()(uint32_t cp, string_view) const -> bool { - *count += detail::to_unsigned( + *count += to_unsigned( 1 + (cp >= 0x1100 && (cp <= 0x115f || // Hangul Jamo init. consonants @@ -727,8 +682,7 @@ FMT_CONSTEXPR inline auto compute_width(string_view s) -> size_t { template inline auto code_point_index(basic_string_view s, size_t n) -> size_t { - size_t size = s.size(); - return n < size ? n : size; + return min_of(n, s.size()); } // Calculates the index of the nth code point in a UTF-8 string. @@ -761,16 +715,6 @@ using is_integer = !std::is_same::value && !std::is_same::value>; -#ifndef FMT_USE_FLOAT -# define FMT_USE_FLOAT 1 -#endif -#ifndef FMT_USE_DOUBLE -# define FMT_USE_DOUBLE 1 -#endif -#ifndef FMT_USE_LONG_DOUBLE -# define FMT_USE_LONG_DOUBLE 1 -#endif - #if defined(FMT_USE_FLOAT128) // Use the provided definition. #elif FMT_CLANG_VERSION && FMT_HAS_INCLUDE() @@ -784,7 +728,7 @@ using is_integer = #if FMT_USE_FLOAT128 using float128 = __float128; #else -using float128 = void; +struct float128 {}; #endif template using is_float128 = std::is_same; @@ -805,10 +749,21 @@ using is_double_double = bool_constant::digits == 106>; # define FMT_USE_FULL_CACHE_DRAGONBOX 0 #endif -template -struct is_locale : std::false_type {}; -template -struct is_locale> : std::true_type {}; +// An allocator that uses malloc/free to allow removing dependency on the C++ +// standard libary runtime. +template struct allocator { + using value_type = T; + + T* allocate(size_t n) { + FMT_ASSERT(n <= max_value() / sizeof(T), ""); + T* p = static_cast(malloc(n * sizeof(T))); + if (!p) FMT_THROW(std::bad_alloc()); + return p; + } + + void deallocate(T* p, size_t) { free(p); } +}; + } // namespace detail FMT_BEGIN_EXPORT @@ -831,7 +786,7 @@ enum { inline_buffer_size = 500 }; * converted to `std::string` with `to_string(out)`. */ template > + typename Allocator = detail::allocator> class basic_memory_buffer : public detail::buffer { private: T store_[SIZE]; @@ -855,7 +810,7 @@ class basic_memory_buffer : public detail::buffer { if (size > new_capacity) new_capacity = size; else if (new_capacity > max_size) - new_capacity = size > max_size ? size : max_size; + new_capacity = max_of(size, max_size); T* old_data = buf.data(); T* new_data = self.alloc_.allocate(new_capacity); // Suppress a bogus -Wstringop-overflow in gcc 13.1 (#3481). @@ -873,7 +828,7 @@ class basic_memory_buffer : public detail::buffer { using value_type = T; using const_reference = const T&; - FMT_CONSTEXPR20 explicit basic_memory_buffer( + FMT_CONSTEXPR explicit basic_memory_buffer( const Allocator& alloc = Allocator()) : detail::buffer(grow), alloc_(alloc) { this->set(store_, SIZE); @@ -921,36 +876,69 @@ class basic_memory_buffer : public detail::buffer { /// Resizes the buffer to contain `count` elements. If T is a POD type new /// elements may not be initialized. - FMT_CONSTEXPR20 void resize(size_t count) { this->try_resize(count); } + FMT_CONSTEXPR void resize(size_t count) { this->try_resize(count); } /// Increases the buffer capacity to `new_capacity`. void reserve(size_t new_capacity) { this->try_reserve(new_capacity); } using detail::buffer::append; template - void append(const ContiguousRange& range) { + FMT_CONSTEXPR20 void append(const ContiguousRange& range) { append(range.data(), range.data() + range.size()); } }; using memory_buffer = basic_memory_buffer; +template +FMT_NODISCARD auto to_string(const basic_memory_buffer& buf) + -> std::string { + auto size = buf.size(); + detail::assume(size < std::string().max_size()); + return {buf.data(), size}; +} + +// A writer to a buffered stream. It doesn't own the underlying stream. +class writer { + private: + detail::buffer* buf_; + + // We cannot create a file buffer in advance because any write to a FILE may + // invalidate it. + FILE* file_; + + public: + inline writer(FILE* f) : buf_(nullptr), file_(f) {} + inline writer(detail::buffer& buf) : buf_(&buf) {} + + /// Formats `args` according to specifications in `fmt` and writes the + /// output to the file. + template void print(format_string fmt, T&&... args) { + if (buf_) + fmt::format_to(appender(*buf_), fmt, std::forward(args)...); + else + fmt::print(file_, fmt, std::forward(args)...); + } +}; + +class string_buffer { + private: + std::string str_; + detail::container_buffer buf_; + + public: + inline string_buffer() : buf_(str_) {} + + inline operator writer() { return buf_; } + inline std::string& str() { return str_; } +}; + template struct is_contiguous> : std::true_type { }; -FMT_END_EXPORT -namespace detail { -FMT_API auto write_console(int fd, string_view text) -> bool; -FMT_API void print(std::FILE*, string_view); -} // namespace detail - -FMT_BEGIN_EXPORT - // Suppress a misleading warning in older versions of clang. -#if FMT_CLANG_VERSION -# pragma clang diagnostic ignored "-Wweak-vtables" -#endif +FMT_PRAGMA_CLANG(diagnostic ignored "-Wweak-vtables") /// An error reported from a formatting function. class FMT_SO_VISIBILITY("default") format_error : public std::runtime_error { @@ -958,125 +946,36 @@ class FMT_SO_VISIBILITY("default") format_error : public std::runtime_error { using std::runtime_error::runtime_error; }; -namespace detail_exported { -#if FMT_USE_NONTYPE_TEMPLATE_ARGS +class loc_value; + +FMT_END_EXPORT +namespace detail { +FMT_API auto write_console(int fd, string_view text) -> bool; +FMT_API void print(FILE*, string_view); +} // namespace detail + +namespace detail { template struct fixed_string { - constexpr fixed_string(const Char (&str)[N]) { - detail::copy(static_cast(str), - str + N, data); + FMT_CONSTEXPR20 fixed_string(const Char (&s)[N]) { + detail::copy(static_cast(s), s + N, + data); } Char data[N] = {}; }; -#endif // Converts a compile-time string to basic_string_view. -template +FMT_EXPORT template constexpr auto compile_string_to_view(const Char (&s)[N]) -> basic_string_view { // Remove trailing NUL character if needed. Won't be present if this is used // with a raw character array (i.e. not defined as a string). return {s, N - (std::char_traits::to_int_type(s[N - 1]) == 0 ? 1 : 0)}; } -template +FMT_EXPORT template constexpr auto compile_string_to_view(basic_string_view s) -> basic_string_view { return s; } -} // namespace detail_exported - -// A generic formatting context with custom output iterator and character -// (code unit) support. Char is the format string code unit type which can be -// different from OutputIt::value_type. -template class generic_context { - private: - OutputIt out_; - basic_format_args args_; - detail::locale_ref loc_; - - public: - using char_type = Char; - using iterator = OutputIt; - using parse_context_type = basic_format_parse_context; - template using formatter_type = formatter; - - constexpr generic_context(OutputIt out, - basic_format_args ctx_args, - detail::locale_ref loc = {}) - : out_(out), args_(ctx_args), loc_(loc) {} - generic_context(generic_context&&) = default; - generic_context(const generic_context&) = delete; - void operator=(const generic_context&) = delete; - - constexpr auto arg(int id) const -> basic_format_arg { - return args_.get(id); - } - auto arg(basic_string_view name) -> basic_format_arg { - return args_.get(name); - } - FMT_CONSTEXPR auto arg_id(basic_string_view name) -> int { - return args_.get_id(name); - } - auto args() const -> const basic_format_args& { - return args_; - } - - FMT_CONSTEXPR auto out() -> iterator { return out_; } - - void advance_to(iterator it) { - if (!detail::is_back_insert_iterator()) out_ = it; - } - - FMT_CONSTEXPR auto locale() -> detail::locale_ref { return loc_; } -}; - -class loc_value { - private: - basic_format_arg value_; - - public: - template ::value)> - loc_value(T value) : value_(detail::make_arg(value)) {} - - template ::value)> - loc_value(T) {} - - template auto visit(Visitor&& vis) -> decltype(vis(0)) { - return value_.visit(vis); - } -}; - -// A locale facet that formats values in UTF-8. -// It is parameterized on the locale to avoid the heavy include. -template class format_facet : public Locale::facet { - private: - std::string separator_; - std::string grouping_; - std::string decimal_point_; - - protected: - virtual auto do_put(appender out, loc_value val, - const format_specs& specs) const -> bool; - - public: - static FMT_API typename Locale::id id; - - explicit format_facet(Locale& loc); - explicit format_facet(string_view sep = "", - std::initializer_list g = {3}, - std::string decimal_point = ".") - : separator_(sep.data(), sep.size()), - grouping_(g.begin(), g.end()), - decimal_point_(decimal_point) {} - - auto put(appender out, loc_value val, const format_specs& specs) const - -> bool { - return do_put(out, val, specs); - } -}; - -FMT_END_EXPORT - -namespace detail { // Returns true if value is negative, false otherwise. // Same as `value < 0` but doesn't produce warnings if T is an unsigned type. @@ -1089,14 +988,6 @@ constexpr auto is_negative(T) -> bool { return false; } -template -FMT_CONSTEXPR auto is_supported_floating_point(T) -> bool { - if (std::is_same()) return FMT_USE_FLOAT; - if (std::is_same()) return FMT_USE_DOUBLE; - if (std::is_same()) return FMT_USE_LONG_DOUBLE; - return true; -} - // Smallest of uint32_t, uint64_t, uint128_t that is large enough to // represent all values of an integral type T. template @@ -1113,21 +1004,22 @@ using uint64_or_128_t = conditional_t() <= 64, uint64_t, uint128_t>; (factor) * 100000000, (factor) * 1000000000 // Converts value in the range [0, 100) to a string. -constexpr auto digits2(size_t value) -> const char* { - // GCC generates slightly better code when value is pointer-size. - return &"0001020304050607080910111213141516171819" - "2021222324252627282930313233343536373839" - "4041424344454647484950515253545556575859" - "6061626364656667686970717273747576777879" - "8081828384858687888990919293949596979899"[value * 2]; +// GCC generates slightly better code when value is pointer-size. +inline auto digits2(size_t value) -> const char* { + // Align data since unaligned access may be slower when crossing a + // hardware-specific boundary. + alignas(2) static const char data[] = + "0001020304050607080910111213141516171819" + "2021222324252627282930313233343536373839" + "4041424344454647484950515253545556575859" + "6061626364656667686970717273747576777879" + "8081828384858687888990919293949596979899"; + return &data[value * 2]; } -// Sign is a template parameter to workaround a bug in gcc 4.8. -template constexpr auto sign(Sign s) -> Char { -#if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 604 - static_assert(std::is_same::value, ""); -#endif - return static_cast(((' ' << 24) | ('+' << 16) | ('-' << 8)) >> (s * 8)); +template constexpr auto getsign(sign s) -> Char { + return static_cast(((' ' << 24) | ('+' << 16) | ('-' << 8)) >> + (static_cast(s) * 8)); } template FMT_CONSTEXPR auto count_digits_fallback(T n) -> int { @@ -1175,7 +1067,7 @@ inline auto do_count_digits(uint64_t n) -> int { // except for n == 0 in which case count_digits returns 1. FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int { #ifdef FMT_BUILTIN_CLZLL - if (!is_constant_evaluated()) return do_count_digits(n); + if (!is_constant_evaluated() && !FMT_OPTIMIZE_SIZE) return do_count_digits(n); #endif return count_digits_fallback(n); } @@ -1225,9 +1117,7 @@ FMT_INLINE auto do_count_digits(uint32_t n) -> int { // Optional version of count_digits for better performance on 32-bit platforms. FMT_CONSTEXPR20 inline auto count_digits(uint32_t n) -> int { #ifdef FMT_BUILTIN_CLZ - if (!is_constant_evaluated()) { - return do_count_digits(n); - } + if (!is_constant_evaluated() && !FMT_OPTIMIZE_SIZE) return do_count_digits(n); #endif return count_digits_fallback(n); } @@ -1264,6 +1154,17 @@ template <> inline auto decimal_point(locale_ref loc) -> wchar_t { return decimal_point_impl(loc); } +#ifndef FMT_HEADER_ONLY +FMT_BEGIN_EXPORT +extern template FMT_API auto thousands_sep_impl(locale_ref) + -> thousands_sep_result; +extern template FMT_API auto thousands_sep_impl(locale_ref) + -> thousands_sep_result; +extern template FMT_API auto decimal_point_impl(locale_ref) -> char; +extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t; +FMT_END_EXPORT +#endif // FMT_HEADER_ONLY + // Compares two characters for equality. template auto equal2(const Char* lhs, const char* rhs) -> bool { return lhs[0] == Char(rhs[0]) && lhs[1] == Char(rhs[1]); @@ -1272,82 +1173,98 @@ inline auto equal2(const char* lhs, const char* rhs) -> bool { return memcmp(lhs, rhs, 2) == 0; } -// Copies two characters from src to dst. +// Writes a two-digit value to out. template -FMT_CONSTEXPR20 FMT_INLINE void copy2(Char* dst, const char* src) { - if (!is_constant_evaluated() && sizeof(Char) == sizeof(char)) { - memcpy(dst, src, 2); +FMT_CONSTEXPR20 FMT_INLINE void write2digits(Char* out, size_t value) { + if (!is_constant_evaluated() && std::is_same::value && + !FMT_OPTIMIZE_SIZE) { + memcpy(out, digits2(value), 2); return; } - *dst++ = static_cast(*src++); - *dst = static_cast(*src); + *out++ = static_cast('0' + value / 10); + *out = static_cast('0' + value % 10); } -template struct format_decimal_result { - Iterator begin; - Iterator end; -}; - -// Formats a decimal unsigned integer value writing into out pointing to a -// buffer of specified size. The caller must ensure that the buffer is large -// enough. +// Formats a decimal unsigned integer value writing to out pointing to a buffer +// of specified size. The caller must ensure that the buffer is large enough. template -FMT_CONSTEXPR20 auto format_decimal(Char* out, UInt value, int size) - -> format_decimal_result { +FMT_CONSTEXPR20 auto do_format_decimal(Char* out, UInt value, int size) + -> Char* { FMT_ASSERT(size >= count_digits(value), "invalid digit count"); - out += size; - Char* end = out; + unsigned n = to_unsigned(size); while (value >= 100) { // Integer division is slow so do it for a group of two digits instead // of for every digit. The idea comes from the talk by Alexandrescu // "Three Optimization Tips for C++". See speed-test for a comparison. - out -= 2; - copy2(out, digits2(static_cast(value % 100))); + n -= 2; + write2digits(out + n, static_cast(value % 100)); value /= 100; } - if (value < 10) { - *--out = static_cast('0' + value); - return {out, end}; + if (value >= 10) { + n -= 2; + write2digits(out + n, static_cast(value)); + } else { + out[--n] = static_cast('0' + value); } - out -= 2; - copy2(out, digits2(static_cast(value))); - return {out, end}; + return out + n; } -template >::value)> -FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size) - -> format_decimal_result { - // Buffer is large enough to hold all digits (digits10 + 1). - Char buffer[digits10() + 1] = {}; - auto end = format_decimal(buffer, value, size).end; - return {out, detail::copy_noinline(buffer, end, out)}; +template +FMT_CONSTEXPR FMT_INLINE auto format_decimal(Char* out, UInt value, + int num_digits) -> Char* { + do_format_decimal(out, value, num_digits); + return out + num_digits; } -template -FMT_CONSTEXPR auto format_uint(Char* buffer, UInt value, int num_digits, - bool upper = false) -> Char* { - buffer += num_digits; - Char* end = buffer; - do { - const char* digits = upper ? "0123456789ABCDEF" : "0123456789abcdef"; - unsigned digit = static_cast(value & ((1 << BASE_BITS) - 1)); - *--buffer = static_cast(BASE_BITS < 4 ? static_cast('0' + digit) - : digits[digit]); - } while ((value >>= BASE_BITS) != 0); - return end; -} - -template -FMT_CONSTEXPR inline auto format_uint(It out, UInt value, int num_digits, - bool upper = false) -> It { +template ::value)> +FMT_CONSTEXPR auto format_decimal(OutputIt out, UInt value, int num_digits) + -> OutputIt { if (auto ptr = to_pointer(out, to_unsigned(num_digits))) { - format_uint(ptr, value, num_digits, upper); + do_format_decimal(ptr, value, num_digits); return out; } - // Buffer should be large enough to hold all digits (digits / BASE_BITS + 1). - char buffer[num_bits() / BASE_BITS + 1] = {}; - format_uint(buffer, value, num_digits, upper); + // Buffer is large enough to hold all digits (digits10 + 1). + char buffer[digits10() + 1]; + if (is_constant_evaluated()) fill_n(buffer, sizeof(buffer), '\0'); + do_format_decimal(buffer, value, num_digits); + return copy_noinline(buffer, buffer + num_digits, out); +} + +template +FMT_CONSTEXPR auto do_format_base2e(int base_bits, Char* out, UInt value, + int size, bool upper = false) -> Char* { + out += size; + do { + const char* digits = upper ? "0123456789ABCDEF" : "0123456789abcdef"; + unsigned digit = static_cast(value & ((1 << base_bits) - 1)); + *--out = static_cast(base_bits < 4 ? static_cast('0' + digit) + : digits[digit]); + } while ((value >>= base_bits) != 0); + return out; +} + +// Formats an unsigned integer in the power of two base (binary, octal, hex). +template +FMT_CONSTEXPR auto format_base2e(int base_bits, Char* out, UInt value, + int num_digits, bool upper = false) -> Char* { + do_format_base2e(base_bits, out, value, num_digits, upper); + return out + num_digits; +} + +template ::value)> +FMT_CONSTEXPR inline auto format_base2e(int base_bits, OutputIt out, UInt value, + int num_digits, bool upper = false) + -> OutputIt { + if (auto ptr = to_pointer(out, to_unsigned(num_digits))) { + format_base2e(base_bits, ptr, value, num_digits, upper); + return out; + } + // Make buffer large enough for any base. + char buffer[num_bits()]; + if (is_constant_evaluated()) fill_n(buffer, sizeof(buffer), '\0'); + format_base2e(base_bits, buffer, value, num_digits, upper); return detail::copy_noinline(buffer, buffer + num_digits, out); } @@ -1358,10 +1275,12 @@ class utf8_to_utf16 { public: FMT_API explicit utf8_to_utf16(string_view s); - operator basic_string_view() const { return {&buffer_[0], size()}; } - auto size() const -> size_t { return buffer_.size() - 1; } - auto c_str() const -> const wchar_t* { return &buffer_[0]; } - auto str() const -> std::wstring { return {&buffer_[0], size()}; } + inline operator basic_string_view() const { + return {&buffer_[0], size()}; + } + inline auto size() const -> size_t { return buffer_.size() - 1; } + inline auto c_str() const -> const wchar_t* { return &buffer_[0]; } + inline auto str() const -> std::wstring { return {&buffer_[0], size()}; } }; enum class to_utf8_error_policy { abort, replace }; @@ -1408,10 +1327,12 @@ template class to_utf8 { if (policy == to_utf8_error_policy::abort) return false; buf.append(string_view("\xEF\xBF\xBD")); --p; + continue; } else { c = (c << 10) + static_cast(*p) - 0x35fdc00; } - } else if (c < 0x80) { + } + if (c < 0x80) { buf.push_back(static_cast(c)); } else if (c < 0x800) { buf.push_back(static_cast(0xc0 | (c >> 6))); @@ -1579,25 +1500,30 @@ template constexpr auto exponent_bias() -> int { } // Writes the exponent exp in the form "[+-]d{2,3}" to buffer. -template -FMT_CONSTEXPR auto write_exponent(int exp, It it) -> It { +template +FMT_CONSTEXPR auto write_exponent(int exp, OutputIt out) -> OutputIt { FMT_ASSERT(-10000 < exp && exp < 10000, "exponent out of range"); if (exp < 0) { - *it++ = static_cast('-'); + *out++ = static_cast('-'); exp = -exp; } else { - *it++ = static_cast('+'); + *out++ = static_cast('+'); } - if (exp >= 100) { - const char* top = digits2(to_unsigned(exp / 100)); - if (exp >= 1000) *it++ = static_cast(top[0]); - *it++ = static_cast(top[1]); - exp %= 100; + auto uexp = static_cast(exp); + if (is_constant_evaluated()) { + if (uexp < 10) *out++ = '0'; + return format_decimal(out, uexp, count_digits(uexp)); } - const char* d = digits2(to_unsigned(exp)); - *it++ = static_cast(d[0]); - *it++ = static_cast(d[1]); - return it; + if (uexp >= 100u) { + const char* top = digits2(uexp / 100); + if (uexp >= 1000u) *out++ = static_cast(top[0]); + *out++ = static_cast(top[1]); + uexp %= 100; + } + const char* d = digits2(uexp); + *out++ = static_cast(d[0]); + *out++ = static_cast(d[1]); + return out; } // A floating-point number f * pow(2, e) where F is an unsigned type. @@ -1699,11 +1625,11 @@ constexpr auto convert_float(T value) -> convert_float_result { } template -FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, const fill_t& fill) - -> OutputIt { - auto fill_size = fill.size(); - if (fill_size == 1) return detail::fill_n(it, n, fill.template get()); - if (const Char* data = fill.template data()) { +FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, + const basic_specs& specs) -> OutputIt { + auto fill_size = specs.fill_size(); + if (fill_size == 1) return detail::fill_n(it, n, specs.fill_unit()); + if (const Char* data = specs.fill()) { for (size_t i = 0; i < n; ++i) it = copy(data, data + fill_size, it); } return it; @@ -1712,36 +1638,38 @@ FMT_NOINLINE FMT_CONSTEXPR auto fill(OutputIt it, size_t n, const fill_t& fill) // Writes the output of f, padded according to format specifications in specs. // size: output size in code units. // width: output display width in (terminal) column positions. -template FMT_CONSTEXPR auto write_padded(OutputIt out, const format_specs& specs, size_t size, size_t width, F&& f) -> OutputIt { - static_assert(align == align::left || align == align::right, ""); + static_assert(default_align == align::left || default_align == align::right, + ""); unsigned spec_width = to_unsigned(specs.width); size_t padding = spec_width > width ? spec_width - width : 0; // Shifts are encoded as string literals because static constexpr is not // supported in constexpr functions. - auto* shifts = align == align::left ? "\x1f\x1f\x00\x01" : "\x00\x1f\x00\x01"; - size_t left_padding = padding >> shifts[specs.align]; + auto* shifts = + default_align == align::left ? "\x1f\x1f\x00\x01" : "\x00\x1f\x00\x01"; + size_t left_padding = padding >> shifts[static_cast(specs.align())]; size_t right_padding = padding - left_padding; - auto it = reserve(out, size + padding * specs.fill.size()); - if (left_padding != 0) it = fill(it, left_padding, specs.fill); + auto it = reserve(out, size + padding * specs.fill_size()); + if (left_padding != 0) it = fill(it, left_padding, specs); it = f(it); - if (right_padding != 0) it = fill(it, right_padding, specs.fill); + if (right_padding != 0) it = fill(it, right_padding, specs); return base_iterator(out, it); } -template constexpr auto write_padded(OutputIt out, const format_specs& specs, size_t size, F&& f) -> OutputIt { - return write_padded(out, specs, size, size, f); + return write_padded(out, specs, size, size, f); } -template +template FMT_CONSTEXPR auto write_bytes(OutputIt out, string_view bytes, const format_specs& specs = {}) -> OutputIt { - return write_padded( + return write_padded( out, specs, bytes.size(), [bytes](reserve_iterator it) { const char* data = bytes.data(); return copy(data, data + bytes.size(), it); @@ -1756,7 +1684,7 @@ auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs) auto write = [=](reserve_iterator it) { *it++ = static_cast('0'); *it++ = static_cast('x'); - return format_uint<4, Char>(it, value, num_digits); + return format_base2e(4, it, value, num_digits); }; return specs ? write_padded(out, *specs, size, write) : base_iterator(out, write(reserve(out, size))); @@ -1766,8 +1694,9 @@ auto write_ptr(OutputIt out, UIntPtr value, const format_specs* specs) FMT_API auto is_printable(uint32_t cp) -> bool; inline auto needs_escape(uint32_t cp) -> bool { - return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' || - !is_printable(cp); + if (cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\') return true; + if (const_check(FMT_OPTIMIZE_SIZE > 1)) return false; + return !is_printable(cp); } template struct find_escape_result { @@ -1789,7 +1718,7 @@ auto find_escape(const Char* begin, const Char* end) inline auto find_escape(const char* begin, const char* end) -> find_escape_result { - if (!use_utf8()) return find_escape(begin, end); + if (const_check(!use_utf8)) return find_escape(begin, end); auto result = find_escape_result{end, nullptr, 0}; for_each_codepoint(string_view(begin, to_unsigned(end - begin)), [&](uint32_t cp, string_view sv) { @@ -1802,37 +1731,13 @@ inline auto find_escape(const char* begin, const char* end) return result; } -#define FMT_STRING_IMPL(s, base, explicit) \ - [] { \ - /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \ - /* Use a macro-like name to avoid shadowing warnings. */ \ - struct FMT_VISIBILITY("hidden") FMT_COMPILE_STRING : base { \ - using char_type FMT_MAYBE_UNUSED = fmt::remove_cvref_t; \ - FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit \ - operator fmt::basic_string_view() const { \ - return fmt::detail_exported::compile_string_to_view(s); \ - } \ - }; \ - return FMT_COMPILE_STRING(); \ - }() - -/** - * Constructs a compile-time format string from a string literal `s`. - * - * **Example**: - * - * // A compile-time error because 'd' is an invalid specifier for strings. - * std::string s = fmt::format(FMT_STRING("{:d}"), "foo"); - */ -#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, ) - template auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt { *out++ = static_cast('\\'); *out++ = static_cast(prefix); Char buf[width]; fill_n(buf, width, static_cast('0')); - format_uint<4>(buf, cp, width); + format_base2e(4, buf, cp, width); return copy(buf, buf + width, out); } @@ -1853,13 +1758,9 @@ auto write_escaped_cp(OutputIt out, const find_escape_result& escape) *out++ = static_cast('\\'); c = static_cast('t'); break; - case '"': - FMT_FALLTHROUGH; - case '\'': - FMT_FALLTHROUGH; - case '\\': - *out++ = static_cast('\\'); - break; + case '"': FMT_FALLTHROUGH; + case '\'': FMT_FALLTHROUGH; + case '\\': *out++ = static_cast('\\'); break; default: if (escape.cp < 0x100) return write_codepoint<2, Char>(out, 'x', escape.cp); if (escape.cp < 0x10000) @@ -1912,7 +1813,7 @@ auto write_escaped_char(OutputIt out, Char v) -> OutputIt { template FMT_CONSTEXPR auto write_char(OutputIt out, Char value, const format_specs& specs) -> OutputIt { - bool is_debug = specs.type == presentation_type::debug; + bool is_debug = specs.type() == presentation_type::debug; return write_padded(out, specs, 1, [=](reserve_iterator it) { if (is_debug) return write_escaped_char(it, value); *it++ = value; @@ -1930,56 +1831,6 @@ FMT_CONSTEXPR auto write(OutputIt out, Char value, const format_specs& specs, : write(out, static_cast(value), specs, loc); } -// Data for write_int that doesn't depend on output iterator type. It is used to -// avoid template code bloat. -template struct write_int_data { - size_t size; - size_t padding; - - FMT_CONSTEXPR write_int_data(int num_digits, unsigned prefix, - const format_specs& specs) - : size((prefix >> 24) + to_unsigned(num_digits)), padding(0) { - if (specs.align == align::numeric) { - auto width = to_unsigned(specs.width); - if (width > size) { - padding = width - size; - size = width; - } - } else if (specs.precision > num_digits) { - size = (prefix >> 24) + to_unsigned(specs.precision); - padding = to_unsigned(specs.precision - num_digits); - } - } -}; - -// Writes an integer in the format -// -// where are written by write_digits(it). -// prefix contains chars in three lower bytes and the size in the fourth byte. -template -FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, int num_digits, - unsigned prefix, - const format_specs& specs, - W write_digits) -> OutputIt { - // Slightly faster check for specs.width == 0 && specs.precision == -1. - if ((specs.width | (specs.precision + 1)) == 0) { - auto it = reserve(out, to_unsigned(num_digits) + (prefix >> 24)); - if (prefix != 0) { - for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8) - *it++ = static_cast(p & 0xff); - } - return base_iterator(out, write_digits(it)); - } - auto data = write_int_data(num_digits, prefix, specs); - return write_padded( - out, specs, data.size, [=](reserve_iterator it) { - for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8) - *it++ = static_cast(p & 0xff); - it = detail::fill_n(it, data.padding, static_cast('0')); - return write_digits(it); - }); -} - template class digit_grouping { private: std::string grouping_; @@ -2057,34 +1908,32 @@ auto write_int(OutputIt out, UInt value, unsigned prefix, static_assert(std::is_same, UInt>::value, ""); int num_digits = 0; auto buffer = memory_buffer(); - switch (specs.type) { - default: - FMT_ASSERT(false, ""); - FMT_FALLTHROUGH; + switch (specs.type()) { + default: FMT_ASSERT(false, ""); FMT_FALLTHROUGH; case presentation_type::none: case presentation_type::dec: num_digits = count_digits(value); format_decimal(appender(buffer), value, num_digits); break; case presentation_type::hex: - if (specs.alt) - prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0'); + if (specs.alt()) + prefix_append(prefix, unsigned(specs.upper() ? 'X' : 'x') << 8 | '0'); num_digits = count_digits<4>(value); - format_uint<4, char>(appender(buffer), value, num_digits, specs.upper); + format_base2e(4, appender(buffer), value, num_digits, specs.upper()); break; case presentation_type::oct: num_digits = count_digits<3>(value); // Octal prefix '0' is counted as a digit, so only add it if precision // is not greater than the number of digits. - if (specs.alt && specs.precision <= num_digits && value != 0) + if (specs.alt() && specs.precision <= num_digits && value != 0) prefix_append(prefix, '0'); - format_uint<3, char>(appender(buffer), value, num_digits); + format_base2e(3, appender(buffer), value, num_digits); break; case presentation_type::bin: - if (specs.alt) - prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0'); + if (specs.alt()) + prefix_append(prefix, unsigned(specs.upper() ? 'B' : 'b') << 8 | '0'); num_digits = count_digits<1>(value); - format_uint<1, char>(appender(buffer), value, num_digits); + format_base2e(1, appender(buffer), value, num_digits); break; case presentation_type::chr: return write_char(out, static_cast(value), specs); @@ -2100,12 +1949,14 @@ auto write_int(OutputIt out, UInt value, unsigned prefix, }); } +#if FMT_USE_LOCALE // Writes a localized value. FMT_API auto write_loc(appender out, loc_value value, const format_specs& specs, locale_ref loc) -> bool; +#endif template -inline auto write_loc(OutputIt, loc_value, const format_specs&, locale_ref) - -> bool { +inline auto write_loc(OutputIt, const loc_value&, const format_specs&, + locale_ref) -> bool { return false; } @@ -2115,7 +1966,7 @@ template struct write_int_arg { }; template -FMT_CONSTEXPR auto make_write_int_arg(T value, sign_t sign) +FMT_CONSTEXPR auto make_write_int_arg(T value, sign s) -> write_int_arg> { auto prefix = 0u; auto abs_value = static_cast>(value); @@ -2125,7 +1976,7 @@ FMT_CONSTEXPR auto make_write_int_arg(T value, sign_t sign) } else { constexpr const unsigned prefixes[4] = {0, 0, 0x1000000u | '+', 0x1000000u | ' '}; - prefix = prefixes[sign]; + prefix = prefixes[static_cast(s)]; } return {abs_value, prefix}; } @@ -2139,7 +1990,7 @@ template struct loc_writer { template ::value)> auto operator()(T value) -> bool { - auto arg = make_write_int_arg(value, specs.sign); + auto arg = make_write_int_arg(value, specs.sign()); write_int(out, static_cast>(arg.abs_value), arg.prefix, specs, digit_grouping(grouping, sep)); return true; @@ -2151,65 +2002,99 @@ template struct loc_writer { } }; +// Size and padding computation separate from write_int to avoid template bloat. +struct size_padding { + unsigned size; + unsigned padding; + + FMT_CONSTEXPR size_padding(int num_digits, unsigned prefix, + const format_specs& specs) + : size((prefix >> 24) + to_unsigned(num_digits)), padding(0) { + if (specs.align() == align::numeric) { + auto width = to_unsigned(specs.width); + if (width > size) { + padding = width - size; + size = width; + } + } else if (specs.precision > num_digits) { + size = (prefix >> 24) + to_unsigned(specs.precision); + padding = to_unsigned(specs.precision - num_digits); + } + } +}; + template FMT_CONSTEXPR FMT_INLINE auto write_int(OutputIt out, write_int_arg arg, - const format_specs& specs, locale_ref) - -> OutputIt { + const format_specs& specs) -> OutputIt { static_assert(std::is_same>::value, ""); + + constexpr int buffer_size = num_bits(); + char buffer[buffer_size]; + if (is_constant_evaluated()) fill_n(buffer, buffer_size, '\0'); + const char* begin = nullptr; + const char* end = buffer + buffer_size; + auto abs_value = arg.abs_value; auto prefix = arg.prefix; - switch (specs.type) { - default: - FMT_ASSERT(false, ""); - FMT_FALLTHROUGH; + switch (specs.type()) { + default: FMT_ASSERT(false, ""); FMT_FALLTHROUGH; case presentation_type::none: - case presentation_type::dec: { - int num_digits = count_digits(abs_value); - return write_int( - out, num_digits, prefix, specs, [=](reserve_iterator it) { - return format_decimal(it, abs_value, num_digits).end; - }); - } - case presentation_type::hex: { - if (specs.alt) - prefix_append(prefix, unsigned(specs.upper ? 'X' : 'x') << 8 | '0'); - int num_digits = count_digits<4>(abs_value); - return write_int( - out, num_digits, prefix, specs, [=](reserve_iterator it) { - return format_uint<4, Char>(it, abs_value, num_digits, specs.upper); - }); - } + case presentation_type::dec: + begin = do_format_decimal(buffer, abs_value, buffer_size); + break; + case presentation_type::hex: + begin = do_format_base2e(4, buffer, abs_value, buffer_size, specs.upper()); + if (specs.alt()) + prefix_append(prefix, unsigned(specs.upper() ? 'X' : 'x') << 8 | '0'); + break; case presentation_type::oct: { - int num_digits = count_digits<3>(abs_value); + begin = do_format_base2e(3, buffer, abs_value, buffer_size); // Octal prefix '0' is counted as a digit, so only add it if precision // is not greater than the number of digits. - if (specs.alt && specs.precision <= num_digits && abs_value != 0) + auto num_digits = end - begin; + if (specs.alt() && specs.precision <= num_digits && abs_value != 0) prefix_append(prefix, '0'); - return write_int( - out, num_digits, prefix, specs, [=](reserve_iterator it) { - return format_uint<3, Char>(it, abs_value, num_digits); - }); - } - case presentation_type::bin: { - if (specs.alt) - prefix_append(prefix, unsigned(specs.upper ? 'B' : 'b') << 8 | '0'); - int num_digits = count_digits<1>(abs_value); - return write_int( - out, num_digits, prefix, specs, [=](reserve_iterator it) { - return format_uint<1, Char>(it, abs_value, num_digits); - }); + break; } + case presentation_type::bin: + begin = do_format_base2e(1, buffer, abs_value, buffer_size); + if (specs.alt()) + prefix_append(prefix, unsigned(specs.upper() ? 'B' : 'b') << 8 | '0'); + break; case presentation_type::chr: return write_char(out, static_cast(abs_value), specs); } + + // Write an integer in the format + // + // prefix contains chars in three lower bytes and the size in the fourth byte. + int num_digits = static_cast(end - begin); + // Slightly faster check for specs.width == 0 && specs.precision == -1. + if ((specs.width | (specs.precision + 1)) == 0) { + auto it = reserve(out, to_unsigned(num_digits) + (prefix >> 24)); + for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8) + *it++ = static_cast(p & 0xff); + return base_iterator(out, copy(begin, end, it)); + } + auto sp = size_padding(num_digits, prefix, specs); + unsigned padding = sp.padding; + return write_padded( + out, specs, sp.size, [=](reserve_iterator it) { + for (unsigned p = prefix & 0xffffff; p != 0; p >>= 8) + *it++ = static_cast(p & 0xff); + it = detail::fill_n(it, padding, static_cast('0')); + return copy(begin, end, it); + }); } + template FMT_CONSTEXPR FMT_NOINLINE auto write_int_noinline(OutputIt out, write_int_arg arg, - const format_specs& specs, - locale_ref loc) -> OutputIt { - return write_int(out, arg, specs, loc); + const format_specs& specs) + -> OutputIt { + return write_int(out, arg, specs); } + template ::value && !std::is_same::value && @@ -2217,10 +2102,11 @@ template out, T value, const format_specs& specs, locale_ref loc) -> basic_appender { - if (specs.localized && write_loc(out, value, specs, loc)) return out; - return write_int_noinline(out, make_write_int_arg(value, specs.sign), - specs, loc); + if (specs.localized() && write_loc(out, value, specs, loc)) return out; + return write_int_noinline(out, make_write_int_arg(value, specs.sign()), + specs); } + // An inlined version of write used in format string compilation. template ::value && @@ -2230,51 +2116,10 @@ template OutputIt { - if (specs.localized && write_loc(out, value, specs, loc)) return out; - return write_int(out, make_write_int_arg(value, specs.sign), specs, - loc); + if (specs.localized() && write_loc(out, value, specs, loc)) return out; + return write_int(out, make_write_int_arg(value, specs.sign()), specs); } -// An output iterator that counts the number of objects written to it and -// discards them. -class counting_iterator { - private: - size_t count_; - - public: - using iterator_category = std::output_iterator_tag; - using difference_type = std::ptrdiff_t; - using pointer = void; - using reference = void; - FMT_UNCHECKED_ITERATOR(counting_iterator); - - struct value_type { - template FMT_CONSTEXPR void operator=(const T&) {} - }; - - FMT_CONSTEXPR counting_iterator() : count_(0) {} - - FMT_CONSTEXPR auto count() const -> size_t { return count_; } - - FMT_CONSTEXPR auto operator++() -> counting_iterator& { - ++count_; - return *this; - } - FMT_CONSTEXPR auto operator++(int) -> counting_iterator { - auto it = *this; - ++*this; - return it; - } - - FMT_CONSTEXPR friend auto operator+(counting_iterator it, difference_type n) - -> counting_iterator { - it.count_ += static_cast(n); - return it; - } - - FMT_CONSTEXPR auto operator*() const -> value_type { return {}; } -}; - template FMT_CONSTEXPR auto write(OutputIt out, basic_string_view s, const format_specs& specs) -> OutputIt { @@ -2282,33 +2127,34 @@ FMT_CONSTEXPR auto write(OutputIt out, basic_string_view s, auto size = s.size(); if (specs.precision >= 0 && to_unsigned(specs.precision) < size) size = code_point_index(s, to_unsigned(specs.precision)); - bool is_debug = specs.type == presentation_type::debug; - size_t width = 0; - if (is_debug) size = write_escaped_string(counting_iterator{}, s).count(); - - if (specs.width != 0) { - if (is_debug) - width = size; - else - width = compute_width(basic_string_view(data, size)); + bool is_debug = specs.type() == presentation_type::debug; + if (is_debug) { + auto buf = counting_buffer(); + write_escaped_string(basic_appender(buf), s); + size = buf.count(); } - return write_padded(out, specs, size, width, - [=](reserve_iterator it) { - if (is_debug) return write_escaped_string(it, s); - return copy(data, data + size, it); - }); + + size_t width = 0; + if (specs.width != 0) { + width = + is_debug ? size : compute_width(basic_string_view(data, size)); + } + return write_padded( + out, specs, size, width, [=](reserve_iterator it) { + return is_debug ? write_escaped_string(it, s) + : copy(data, data + size, it); + }); } template -FMT_CONSTEXPR auto write(OutputIt out, - basic_string_view> s, +FMT_CONSTEXPR auto write(OutputIt out, basic_string_view s, const format_specs& specs, locale_ref) -> OutputIt { return write(out, s, specs); } template FMT_CONSTEXPR auto write(OutputIt out, const Char* s, const format_specs& specs, locale_ref) -> OutputIt { - if (specs.type == presentation_type::pointer) + if (specs.type() == presentation_type::pointer) return write_ptr(out, bit_cast(s), &specs); if (!s) report_error("string pointer is null"); return write(out, basic_string_view(s), specs, {}); @@ -2331,30 +2177,23 @@ FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt { return out; } if (negative) *out++ = static_cast('-'); - return format_decimal(out, abs_value, num_digits).end; + return format_decimal(out, abs_value, num_digits); } -// DEPRECATED! template FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end, format_specs& specs) -> const Char* { FMT_ASSERT(begin != end, ""); - auto align = align::none; + auto alignment = align::none; auto p = begin + code_point_length(begin); if (end - p <= 0) p = begin; for (;;) { switch (to_ascii(*p)) { - case '<': - align = align::left; - break; - case '>': - align = align::right; - break; - case '^': - align = align::center; - break; + case '<': alignment = align::left; break; + case '>': alignment = align::right; break; + case '^': alignment = align::center; break; } - if (align != align::none) { + if (alignment != align::none) { if (p != begin) { auto c = *begin; if (c == '}') return begin; @@ -2362,7 +2201,7 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end, report_error("invalid fill character '{'"); return begin; } - specs.fill = basic_string_view(begin, to_unsigned(p - begin)); + specs.set_fill(basic_string_view(begin, to_unsigned(p - begin))); begin = p + 1; } else { ++begin; @@ -2373,68 +2212,25 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end, } p = begin; } - specs.align = align; + specs.set_align(alignment); return begin; } -// A floating-point presentation format. -enum class float_format : unsigned char { - general, // General: exponent notation or fixed point based on magnitude. - exp, // Exponent notation with the default precision of 6, e.g. 1.2e-3. - fixed // Fixed point with the default precision of 6, e.g. 0.0012. -}; - -struct float_specs { - int precision; - float_format format : 8; - sign_t sign : 8; - bool locale : 1; - bool binary32 : 1; - bool showpoint : 1; -}; - -// DEPRECATED! -FMT_CONSTEXPR inline auto parse_float_type_spec(const format_specs& specs) - -> float_specs { - auto result = float_specs(); - result.showpoint = specs.alt; - result.locale = specs.localized; - switch (specs.type) { - default: - FMT_FALLTHROUGH; - case presentation_type::none: - result.format = float_format::general; - break; - case presentation_type::exp: - result.format = float_format::exp; - result.showpoint |= specs.precision != 0; - break; - case presentation_type::fixed: - result.format = float_format::fixed; - result.showpoint |= specs.precision != 0; - break; - case presentation_type::general: - result.format = float_format::general; - break; - } - return result; -} - template FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan, - format_specs specs, sign_t sign) - -> OutputIt { + format_specs specs, sign s) -> OutputIt { auto str = - isnan ? (specs.upper ? "NAN" : "nan") : (specs.upper ? "INF" : "inf"); + isnan ? (specs.upper() ? "NAN" : "nan") : (specs.upper() ? "INF" : "inf"); constexpr size_t str_size = 3; - auto size = str_size + (sign ? 1 : 0); + auto size = str_size + (s != sign::none ? 1 : 0); // Replace '0'-padding with space for non-finite values. const bool is_zero_fill = - specs.fill.size() == 1 && specs.fill.template get() == '0'; - if (is_zero_fill) specs.fill = ' '; + specs.fill_size() == 1 && specs.fill_unit() == '0'; + if (is_zero_fill) specs.set_fill(' '); return write_padded(out, specs, size, [=](reserve_iterator it) { - if (sign) *it++ = detail::sign(sign); + if (s != sign::none) + *it++ = detail::getsign(s); return copy(str, str + str_size, it); }); } @@ -2462,7 +2258,7 @@ constexpr auto write_significand(OutputIt out, const char* significand, template inline auto write_significand(OutputIt out, UInt significand, int significand_size) -> OutputIt { - return format_decimal(out, significand, significand_size).end; + return format_decimal(out, significand, significand_size); } template FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand, @@ -2482,14 +2278,13 @@ template ::value)> inline auto write_significand(Char* out, UInt significand, int significand_size, int integral_size, Char decimal_point) -> Char* { - if (!decimal_point) - return format_decimal(out, significand, significand_size).end; + if (!decimal_point) return format_decimal(out, significand, significand_size); out += significand_size + 1; Char* end = out; int floating_size = significand_size - integral_size; for (int i = floating_size / 2; i > 0; --i) { out -= 2; - copy2(out, digits2(static_cast(significand % 100))); + write2digits(out, static_cast(significand % 100)); significand /= 100; } if (floating_size % 2 != 0) { @@ -2546,33 +2341,31 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand, template > FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, - const format_specs& specs, - float_specs fspecs, locale_ref loc) - -> OutputIt { + const format_specs& specs, sign s, + locale_ref loc) -> OutputIt { auto significand = f.significand; int significand_size = get_significand_size(f); const Char zero = static_cast('0'); - auto sign = fspecs.sign; - size_t size = to_unsigned(significand_size) + (sign ? 1 : 0); + size_t size = to_unsigned(significand_size) + (s != sign::none ? 1 : 0); using iterator = reserve_iterator; - Char decimal_point = - fspecs.locale ? detail::decimal_point(loc) : static_cast('.'); + Char decimal_point = specs.localized() ? detail::decimal_point(loc) + : static_cast('.'); int output_exp = f.exponent + significand_size - 1; auto use_exp_format = [=]() { - if (fspecs.format == float_format::exp) return true; - if (fspecs.format != float_format::general) return false; + if (specs.type() == presentation_type::exp) return true; + if (specs.type() == presentation_type::fixed) return false; // Use the fixed notation if the exponent is in [exp_lower, exp_upper), // e.g. 0.0001 instead of 1e-04. Otherwise use the exponent notation. const int exp_lower = -4, exp_upper = 16; return output_exp < exp_lower || - output_exp >= (fspecs.precision > 0 ? fspecs.precision : exp_upper); + output_exp >= (specs.precision > 0 ? specs.precision : exp_upper); }; if (use_exp_format()) { int num_zeros = 0; - if (fspecs.showpoint) { - num_zeros = fspecs.precision - significand_size; + if (specs.alt()) { + num_zeros = specs.precision - significand_size; if (num_zeros < 0) num_zeros = 0; size += to_unsigned(num_zeros); } else if (significand_size == 1) { @@ -2583,9 +2376,9 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, if (abs_output_exp >= 100) exp_digits = abs_output_exp >= 1000 ? 4 : 3; size += to_unsigned((decimal_point ? 1 : 0) + 2 + exp_digits); - char exp_char = specs.upper ? 'E' : 'e'; + char exp_char = specs.upper() ? 'E' : 'e'; auto write = [=](iterator it) { - if (sign) *it++ = detail::sign(sign); + if (s != sign::none) *it++ = detail::getsign(s); // Insert a decimal point after the first digit and add an exponent. it = write_significand(it, significand, significand_size, 1, decimal_point); @@ -2602,31 +2395,32 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, if (f.exponent >= 0) { // 1234e5 -> 123400000[.0+] size += to_unsigned(f.exponent); - int num_zeros = fspecs.precision - exp; + int num_zeros = specs.precision - exp; abort_fuzzing_if(num_zeros > 5000); - if (fspecs.showpoint) { + if (specs.alt()) { ++size; - if (num_zeros <= 0 && fspecs.format != float_format::fixed) num_zeros = 0; + if (num_zeros <= 0 && specs.type() != presentation_type::fixed) + num_zeros = 0; if (num_zeros > 0) size += to_unsigned(num_zeros); } - auto grouping = Grouping(loc, fspecs.locale); + auto grouping = Grouping(loc, specs.localized()); size += to_unsigned(grouping.count_separators(exp)); return write_padded(out, specs, size, [&](iterator it) { - if (sign) *it++ = detail::sign(sign); + if (s != sign::none) *it++ = detail::getsign(s); it = write_significand(it, significand, significand_size, f.exponent, grouping); - if (!fspecs.showpoint) return it; + if (!specs.alt()) return it; *it++ = decimal_point; return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it; }); } else if (exp > 0) { // 1234e-2 -> 12.34[0+] - int num_zeros = fspecs.showpoint ? fspecs.precision - significand_size : 0; - size += 1 + to_unsigned(num_zeros > 0 ? num_zeros : 0); - auto grouping = Grouping(loc, fspecs.locale); + int num_zeros = specs.alt() ? specs.precision - significand_size : 0; + size += 1 + static_cast(max_of(num_zeros, 0)); + auto grouping = Grouping(loc, specs.localized()); size += to_unsigned(grouping.count_separators(exp)); return write_padded(out, specs, size, [&](iterator it) { - if (sign) *it++ = detail::sign(sign); + if (s != sign::none) *it++ = detail::getsign(s); it = write_significand(it, significand, significand_size, exp, decimal_point, grouping); return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it; @@ -2634,14 +2428,14 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f, } // 1234e-6 -> 0.001234 int num_zeros = -exp; - if (significand_size == 0 && fspecs.precision >= 0 && - fspecs.precision < num_zeros) { - num_zeros = fspecs.precision; + if (significand_size == 0 && specs.precision >= 0 && + specs.precision < num_zeros) { + num_zeros = specs.precision; } - bool pointy = num_zeros != 0 || significand_size != 0 || fspecs.showpoint; + bool pointy = num_zeros != 0 || significand_size != 0 || specs.alt(); size += 1 + (pointy ? 1 : 0) + to_unsigned(num_zeros); return write_padded(out, specs, size, [&](iterator it) { - if (sign) *it++ = detail::sign(sign); + if (s != sign::none) *it++ = detail::getsign(s); *it++ = zero; if (!pointy) return it; *it++ = decimal_point; @@ -2666,14 +2460,13 @@ template class fallback_digit_grouping { template FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f, - const format_specs& specs, float_specs fspecs, + const format_specs& specs, sign s, locale_ref loc) -> OutputIt { if (is_constant_evaluated()) { return do_write_float>(out, f, specs, fspecs, - loc); + fallback_digit_grouping>(out, f, specs, s, loc); } else { - return do_write_float(out, f, specs, fspecs, loc); + return do_write_float(out, f, specs, s, loc); } } @@ -2726,52 +2519,48 @@ inline FMT_CONSTEXPR20 void adjust_precision(int& precision, int exp10) { class bigint { private: - // A bigint is stored as an array of bigits (big digits), with bigit at index - // 0 being the least significant one. - using bigit = uint32_t; + // A bigint is a number in the form bigit_[N - 1] ... bigit_[0] * 32^exp_. + using bigit = uint32_t; // A big digit. using double_bigit = uint64_t; + enum { bigit_bits = num_bits() }; enum { bigits_capacity = 32 }; basic_memory_buffer bigits_; int exp_; - FMT_CONSTEXPR20 auto operator[](int index) const -> bigit { - return bigits_[to_unsigned(index)]; - } - FMT_CONSTEXPR20 auto operator[](int index) -> bigit& { - return bigits_[to_unsigned(index)]; - } - - static constexpr const int bigit_bits = num_bits(); - friend struct formatter; - FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) { - auto result = static_cast((*this)[index]) - other - borrow; - (*this)[index] = static_cast(result); + FMT_CONSTEXPR auto get_bigit(int i) const -> bigit { + return i >= exp_ && i < num_bigits() ? bigits_[i - exp_] : 0; + } + + FMT_CONSTEXPR void subtract_bigits(int index, bigit other, bigit& borrow) { + auto result = double_bigit(bigits_[index]) - other - borrow; + bigits_[index] = static_cast(result); borrow = static_cast(result >> (bigit_bits * 2 - 1)); } - FMT_CONSTEXPR20 void remove_leading_zeros() { + FMT_CONSTEXPR void remove_leading_zeros() { int num_bigits = static_cast(bigits_.size()) - 1; - while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits; + while (num_bigits > 0 && bigits_[num_bigits] == 0) --num_bigits; bigits_.resize(to_unsigned(num_bigits + 1)); } // Computes *this -= other assuming aligned bigints and *this >= other. - FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) { + FMT_CONSTEXPR void subtract_aligned(const bigint& other) { FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints"); FMT_ASSERT(compare(*this, other) >= 0, ""); bigit borrow = 0; int i = other.exp_ - exp_; for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j) subtract_bigits(i, other.bigits_[j], borrow); - while (borrow > 0) subtract_bigits(i, 0, borrow); + if (borrow != 0) subtract_bigits(i, 0, borrow); + FMT_ASSERT(borrow == 0, ""); remove_leading_zeros(); } - FMT_CONSTEXPR20 void multiply(uint32_t value) { - const double_bigit wide_value = value; + FMT_CONSTEXPR void multiply(uint32_t value) { bigit carry = 0; + const double_bigit wide_value = value; for (size_t i = 0, n = bigits_.size(); i < n; ++i) { double_bigit result = bigits_[i] * wide_value + carry; bigits_[i] = static_cast(result); @@ -2782,7 +2571,7 @@ class bigint { template ::value || std::is_same::value)> - FMT_CONSTEXPR20 void multiply(UInt value) { + FMT_CONSTEXPR void multiply(UInt value) { using half_uint = conditional_t::value, uint64_t, uint32_t>; const int shift = num_bits() - bigit_bits; @@ -2803,7 +2592,7 @@ class bigint { template ::value || std::is_same::value)> - FMT_CONSTEXPR20 void assign(UInt n) { + FMT_CONSTEXPR void assign(UInt n) { size_t num_bigits = 0; do { bigits_[num_bigits++] = static_cast(n); @@ -2814,13 +2603,13 @@ class bigint { } public: - FMT_CONSTEXPR20 bigint() : exp_(0) {} + FMT_CONSTEXPR bigint() : exp_(0) {} explicit bigint(uint64_t n) { assign(n); } bigint(const bigint&) = delete; void operator=(const bigint&) = delete; - FMT_CONSTEXPR20 void assign(const bigint& other) { + FMT_CONSTEXPR void assign(const bigint& other) { auto size = other.bigits_.size(); bigits_.resize(size); auto data = other.bigits_.data(); @@ -2828,16 +2617,16 @@ class bigint { exp_ = other.exp_; } - template FMT_CONSTEXPR20 void operator=(Int n) { + template FMT_CONSTEXPR void operator=(Int n) { FMT_ASSERT(n > 0, ""); assign(uint64_or_128_t(n)); } - FMT_CONSTEXPR20 auto num_bigits() const -> int { + FMT_CONSTEXPR auto num_bigits() const -> int { return static_cast(bigits_.size()) + exp_; } - FMT_NOINLINE FMT_CONSTEXPR20 auto operator<<=(int shift) -> bigint& { + FMT_CONSTEXPR auto operator<<=(int shift) -> bigint& { FMT_ASSERT(shift >= 0, ""); exp_ += shift / bigit_bits; shift %= bigit_bits; @@ -2852,49 +2641,39 @@ class bigint { return *this; } - template - FMT_CONSTEXPR20 auto operator*=(Int value) -> bigint& { + template FMT_CONSTEXPR auto operator*=(Int value) -> bigint& { FMT_ASSERT(value > 0, ""); multiply(uint32_or_64_or_128_t(value)); return *this; } - friend FMT_CONSTEXPR20 auto compare(const bigint& lhs, const bigint& rhs) - -> int { - int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits(); - if (num_lhs_bigits != num_rhs_bigits) - return num_lhs_bigits > num_rhs_bigits ? 1 : -1; - int i = static_cast(lhs.bigits_.size()) - 1; - int j = static_cast(rhs.bigits_.size()) - 1; + friend FMT_CONSTEXPR auto compare(const bigint& b1, const bigint& b2) -> int { + int num_bigits1 = b1.num_bigits(), num_bigits2 = b2.num_bigits(); + if (num_bigits1 != num_bigits2) return num_bigits1 > num_bigits2 ? 1 : -1; + int i = static_cast(b1.bigits_.size()) - 1; + int j = static_cast(b2.bigits_.size()) - 1; int end = i - j; if (end < 0) end = 0; for (; i >= end; --i, --j) { - bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j]; - if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1; + bigit b1_bigit = b1.bigits_[i], b2_bigit = b2.bigits_[j]; + if (b1_bigit != b2_bigit) return b1_bigit > b2_bigit ? 1 : -1; } if (i != j) return i > j ? 1 : -1; return 0; } // Returns compare(lhs1 + lhs2, rhs). - friend FMT_CONSTEXPR20 auto add_compare(const bigint& lhs1, - const bigint& lhs2, const bigint& rhs) - -> int { - auto minimum = [](int a, int b) { return a < b ? a : b; }; - auto maximum = [](int a, int b) { return a > b ? a : b; }; - int max_lhs_bigits = maximum(lhs1.num_bigits(), lhs2.num_bigits()); + friend FMT_CONSTEXPR auto add_compare(const bigint& lhs1, const bigint& lhs2, + const bigint& rhs) -> int { + int max_lhs_bigits = max_of(lhs1.num_bigits(), lhs2.num_bigits()); int num_rhs_bigits = rhs.num_bigits(); if (max_lhs_bigits + 1 < num_rhs_bigits) return -1; if (max_lhs_bigits > num_rhs_bigits) return 1; - auto get_bigit = [](const bigint& n, int i) -> bigit { - return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0; - }; double_bigit borrow = 0; - int min_exp = minimum(minimum(lhs1.exp_, lhs2.exp_), rhs.exp_); + int min_exp = min_of(min_of(lhs1.exp_, lhs2.exp_), rhs.exp_); for (int i = num_rhs_bigits - 1; i >= min_exp; --i) { - double_bigit sum = - static_cast(get_bigit(lhs1, i)) + get_bigit(lhs2, i); - bigit rhs_bigit = get_bigit(rhs, i); + double_bigit sum = double_bigit(lhs1.get_bigit(i)) + lhs2.get_bigit(i); + bigit rhs_bigit = rhs.get_bigit(i); if (sum > rhs_bigit + borrow) return 1; borrow = rhs_bigit + borrow - sum; if (borrow > 1) return -1; @@ -2907,10 +2686,8 @@ class bigint { FMT_CONSTEXPR20 void assign_pow10(int exp) { FMT_ASSERT(exp >= 0, ""); if (exp == 0) return *this = 1; - // Find the top bit. - int bitmask = 1; - while (exp >= bitmask) bitmask <<= 1; - bitmask >>= 1; + int bitmask = 1 << (num_bits() - + countl_zero(static_cast(exp)) - 1); // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by // repeated squaring and multiplication. *this = 5; @@ -2934,17 +2711,17 @@ class bigint { // cross-product terms n[i] * n[j] such that i + j == bigit_index. for (int i = 0, j = bigit_index; j >= 0; ++i, --j) { // Most terms are multiplied twice which can be optimized in the future. - sum += static_cast(n[i]) * n[j]; + sum += double_bigit(n[i]) * n[j]; } - (*this)[bigit_index] = static_cast(sum); + bigits_[bigit_index] = static_cast(sum); sum >>= num_bits(); // Compute the carry. } // Do the same for the top half. for (int bigit_index = num_bigits; bigit_index < num_result_bigits; ++bigit_index) { for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;) - sum += static_cast(n[i++]) * n[j--]; - (*this)[bigit_index] = static_cast(sum); + sum += double_bigit(n[i++]) * n[j--]; + bigits_[bigit_index] = static_cast(sum); sum >>= num_bits(); } remove_leading_zeros(); @@ -2953,7 +2730,7 @@ class bigint { // If this bigint has a bigger exponent than other, adds trailing zero to make // exponents equal. This simplifies some operations such as subtraction. - FMT_CONSTEXPR20 void align(const bigint& other) { + FMT_CONSTEXPR void align(const bigint& other) { int exp_difference = exp_ - other.exp_; if (exp_difference <= 0) return; int num_bigits = static_cast(bigits_.size()); @@ -2966,7 +2743,7 @@ class bigint { // Divides this bignum by divisor, assigning the remainder to this and // returning the quotient. - FMT_CONSTEXPR20 auto divmod_assign(const bigint& divisor) -> int { + FMT_CONSTEXPR auto divmod_assign(const bigint& divisor) -> int { FMT_ASSERT(this != &divisor, ""); if (compare(*this, divisor) < 0) return 0; FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, ""); @@ -3137,18 +2914,17 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs, // Assume Float is in the format [sign][exponent][significand]. using carrier_uint = typename info::carrier_uint; - constexpr auto num_float_significand_bits = - detail::num_significand_bits(); + const auto num_float_significand_bits = detail::num_significand_bits(); basic_fp f(value); f.e += num_float_significand_bits; if (!has_implicit_bit()) --f.e; - constexpr auto num_fraction_bits = + const auto num_fraction_bits = num_float_significand_bits + (has_implicit_bit() ? 1 : 0); - constexpr auto num_xdigits = (num_fraction_bits + 3) / 4; + const auto num_xdigits = (num_fraction_bits + 3) / 4; - constexpr auto leading_shift = ((num_xdigits - 1) * 4); + const auto leading_shift = ((num_xdigits - 1) * 4); const auto leading_mask = carrier_uint(0xF) << leading_shift; const auto leading_xdigit = static_cast((f.f & leading_mask) >> leading_shift); @@ -3180,20 +2956,20 @@ FMT_CONSTEXPR20 void format_hexfloat(Float value, format_specs specs, char xdigits[num_bits() / 4]; detail::fill_n(xdigits, sizeof(xdigits), '0'); - format_uint<4>(xdigits, f.f, num_xdigits, specs.upper); + format_base2e(4, xdigits, f.f, num_xdigits, specs.upper()); // Remove zero tail while (print_xdigits > 0 && xdigits[print_xdigits] == '0') --print_xdigits; buf.push_back('0'); - buf.push_back(specs.upper ? 'X' : 'x'); + buf.push_back(specs.upper() ? 'X' : 'x'); buf.push_back(xdigits[0]); - if (specs.alt || print_xdigits > 0 || print_xdigits < specs.precision) + if (specs.alt() || print_xdigits > 0 || print_xdigits < specs.precision) buf.push_back('.'); buf.append(xdigits + 1, xdigits + 1 + print_xdigits); for (; print_xdigits < specs.precision; ++print_xdigits) buf.push_back('0'); - buf.push_back(specs.upper ? 'P' : 'p'); + buf.push_back(specs.upper() ? 'P' : 'p'); uint32_t abs_e; if (f.e < 0) { @@ -3224,15 +3000,15 @@ constexpr auto fractional_part_rounding_thresholds(int index) -> uint32_t { } template -FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, +FMT_CONSTEXPR20 auto format_float(Float value, int precision, + const format_specs& specs, bool binary32, buffer& buf) -> int { // float is passed as double to reduce the number of instantiations. static_assert(!std::is_same::value, ""); - FMT_ASSERT(value >= 0, "value is negative"); auto converted_value = convert_float(value); - const bool fixed = specs.format == float_format::fixed; - if (value <= 0) { // <= instead of == to silence a warning. + const bool fixed = specs.type() == presentation_type::fixed; + if (value == 0) { if (precision <= 0 || !fixed) { buf.push_back('0'); return 0; @@ -3257,16 +3033,6 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, exp = static_cast(e); if (e > exp) ++exp; // Compute ceil. dragon_flags = dragon::fixup; - } else if (precision < 0) { - // Use Dragonbox for the shortest format. - if (specs.binary32) { - auto dec = dragonbox::to_decimal(static_cast(value)); - write(appender(buf), dec.significand); - return dec.exponent; - } - auto dec = dragonbox::to_decimal(static_cast(value)); - write(appender(buf), dec.significand); - return dec.exponent; } else { // Extract significand bits and exponent bits. using info = dragonbox::float_info; @@ -3365,7 +3131,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, uint64_t prod; uint32_t digits; bool should_round_up; - int number_of_digits_to_print = precision > 9 ? 9 : precision; + int number_of_digits_to_print = min_of(precision, 9); // Print a 9-digits subsegment, either the first or the second. auto print_subsegment = [&](uint32_t subsegment, char* buffer) { @@ -3393,7 +3159,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, // for details. prod = ((subsegment * static_cast(450359963)) >> 20) + 1; digits = static_cast(prod >> 32); - copy2(buffer, digits2(digits)); + write2digits(buffer, digits); number_of_digits_printed += 2; } @@ -3401,7 +3167,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, while (number_of_digits_printed < number_of_digits_to_print) { prod = static_cast(prod) * static_cast(100); digits = static_cast(prod >> 32); - copy2(buffer + number_of_digits_printed, digits2(digits)); + write2digits(buffer + number_of_digits_printed, digits); number_of_digits_printed += 2; } }; @@ -3510,9 +3276,8 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, } if (use_dragon) { auto f = basic_fp(); - bool is_predecessor_closer = specs.binary32 - ? f.assign(static_cast(value)) - : f.assign(converted_value); + bool is_predecessor_closer = binary32 ? f.assign(static_cast(value)) + : f.assign(converted_value); if (is_predecessor_closer) dragon_flags |= dragon::predecessor_closer; if (fixed) dragon_flags |= dragon::fixed; // Limit precision to the maximum possible number of significant digits in @@ -3521,7 +3286,7 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, if (precision > max_double_digits) precision = max_double_digits; format_dragon(f, dragon_flags, precision, buf, exp); } - if (!fixed && !specs.showpoint) { + if (!fixed && !specs.alt()) { // Remove trailing zeros. auto num_digits = buf.size(); while (num_digits > 0 && buf[num_digits - 1] == '0') { @@ -3536,59 +3301,62 @@ FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs, template FMT_CONSTEXPR20 auto write_float(OutputIt out, T value, format_specs specs, locale_ref loc) -> OutputIt { - sign_t sign = specs.sign; - if (detail::signbit(value)) { // value < 0 is false for NaN so use signbit. - sign = sign::minus; - value = -value; - } else if (sign == sign::minus) { - sign = sign::none; - } + // Use signbit because value < 0 is false for NaN. + sign s = detail::signbit(value) ? sign::minus : specs.sign(); if (!detail::isfinite(value)) - return write_nonfinite(out, detail::isnan(value), specs, sign); + return write_nonfinite(out, detail::isnan(value), specs, s); - if (specs.align == align::numeric && sign) { - auto it = reserve(out, 1); - *it++ = detail::sign(sign); - out = base_iterator(out, it); - sign = sign::none; + if (specs.align() == align::numeric && s != sign::none) { + *out++ = detail::getsign(s); + s = sign::none; if (specs.width != 0) --specs.width; } + int precision = specs.precision; + if (precision < 0) { + if (specs.type() != presentation_type::none) { + precision = 6; + } else if (is_fast_float::value && !is_constant_evaluated()) { + // Use Dragonbox for the shortest format. + using floaty = conditional_t= sizeof(double), double, float>; + auto dec = dragonbox::to_decimal(static_cast(value)); + return write_float(out, dec, specs, s, loc); + } + } + memory_buffer buffer; - if (specs.type == presentation_type::hexfloat) { - if (sign) buffer.push_back(detail::sign(sign)); + if (specs.type() == presentation_type::hexfloat) { + if (s != sign::none) buffer.push_back(detail::getsign(s)); format_hexfloat(convert_float(value), specs, buffer); return write_bytes(out, {buffer.data(), buffer.size()}, specs); } - int precision = specs.precision >= 0 || specs.type == presentation_type::none - ? specs.precision - : 6; - if (specs.type == presentation_type::exp) { + if (specs.type() == presentation_type::exp) { if (precision == max_value()) report_error("number is too big"); else ++precision; - } else if (specs.type != presentation_type::fixed && precision == 0) { + if (specs.precision != 0) specs.set_alt(); + } else if (specs.type() == presentation_type::fixed) { + if (specs.precision != 0) specs.set_alt(); + } else if (precision == 0) { precision = 1; } - float_specs fspecs = parse_float_type_spec(specs); - fspecs.sign = sign; - if (const_check(std::is_same())) fspecs.binary32 = true; - int exp = format_float(convert_float(value), precision, fspecs, buffer); - fspecs.precision = precision; + int exp = format_float(convert_float(value), precision, specs, + std::is_same(), buffer); + + specs.precision = precision; auto f = big_decimal_fp{buffer.data(), static_cast(buffer.size()), exp}; - return write_float(out, f, specs, fspecs, loc); + return write_float(out, f, specs, s, loc); } template ::value)> FMT_CONSTEXPR20 auto write(OutputIt out, T value, format_specs specs, locale_ref loc = {}) -> OutputIt { - if (const_check(!is_supported_floating_point(value))) return out; - return specs.localized && write_loc(out, value, specs, loc) + return specs.localized() && write_loc(out, value, specs, loc) ? out : write_float(out, value, specs, loc); } @@ -3597,25 +3365,18 @@ template ::value)> FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt { if (is_constant_evaluated()) return write(out, value, format_specs()); - if (const_check(!is_supported_floating_point(value))) return out; - auto sign = sign_t::none; - if (detail::signbit(value)) { - sign = sign::minus; - value = -value; - } + auto s = detail::signbit(value) ? sign::minus : sign::none; constexpr auto specs = format_specs(); - using floaty = conditional_t::value, double, T>; + using floaty = conditional_t= sizeof(double), double, float>; using floaty_uint = typename dragonbox::float_info::carrier_uint; floaty_uint mask = exponent_mask(); if ((bit_cast(value) & mask) == mask) - return write_nonfinite(out, std::isnan(value), specs, sign); + return write_nonfinite(out, std::isnan(value), specs, s); - auto fspecs = float_specs(); - fspecs.sign = sign; auto dec = dragonbox::to_decimal(static_cast(value)); - return write_float(out, dec, specs, fspecs, {}); + return write_float(out, dec, specs, s, {}); } template OutputIt { // FMT_ENABLE_IF() condition separated to workaround an MSVC bug. template < typename Char, typename OutputIt, typename T, - bool check = - std::is_enum::value && !std::is_same::value && - mapped_type_constant>::value != - type::custom_type, + bool check = std::is_enum::value && !std::is_same::value && + mapped_type_constant::value != type::custom_type, FMT_ENABLE_IF(check)> FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt { return write(out, static_cast>(value)); @@ -3660,8 +3419,8 @@ template ::value)> FMT_CONSTEXPR auto write(OutputIt out, T value, const format_specs& specs = {}, locale_ref = {}) -> OutputIt { - return specs.type != presentation_type::none && - specs.type != presentation_type::string + return specs.type() != presentation_type::none && + specs.type() != presentation_type::string ? write(out, value ? 1 : 0, specs, {}) : write_bytes(out, value ? "true" : "false", specs); } @@ -3687,158 +3446,137 @@ auto write(OutputIt out, const T* value, const format_specs& specs = {}, return write_ptr(out, bit_cast(value), &specs); } -// A write overload that handles implicit conversions. template > -FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t< - std::is_class::value && !has_to_string_view::value && - !is_floating_point::value && !std::is_same::value && - !std::is_same().map( - value))>>::value, - OutputIt> { - return write(out, arg_mapper().map(value)); + FMT_ENABLE_IF(mapped_type_constant::value == + type::custom_type && + !std::is_fundamental::value)> +FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> OutputIt { + auto f = formatter(); + auto parse_ctx = parse_context({}); + f.parse(parse_ctx); + auto ctx = basic_format_context(out, {}, {}); + return f.format(value, ctx); } -template > -FMT_CONSTEXPR auto write(OutputIt out, const T& value) - -> enable_if_t::value == - type::custom_type && - !std::is_fundamental::value, - OutputIt> { - auto formatter = typename Context::template formatter_type(); - auto parse_ctx = typename Context::parse_context_type({}); - formatter.parse(parse_ctx); - auto ctx = Context(out, {}, {}); - return formatter.format(value, ctx); -} +template +using is_builtin = + bool_constant::value || FMT_BUILTIN_TYPES>; // An argument visitor that formats the argument and writes it via the output // iterator. It's a class and not a generic lambda for compatibility with C++11. template struct default_arg_formatter { - using iterator = basic_appender; using context = buffered_context; - iterator out; - basic_format_args args; - locale_ref loc; + basic_appender out; - template auto operator()(T value) -> iterator { - return write(out, value); + void operator()(monostate) { report_error("argument not found"); } + + template ::value)> + void operator()(T value) { + write(out, value); } - auto operator()(typename basic_format_arg::handle h) -> iterator { - basic_format_parse_context parse_ctx({}); - context format_ctx(out, args, loc); + + template ::value)> + void operator()(T) { + FMT_ASSERT(false, ""); + } + + void operator()(typename basic_format_arg::handle h) { + // Use a null locale since the default format must be unlocalized. + auto parse_ctx = parse_context({}); + auto format_ctx = context(out, {}, {}); h.format(parse_ctx, format_ctx); - return format_ctx.out(); } }; template struct arg_formatter { - using iterator = basic_appender; - using context = buffered_context; - - iterator out; + basic_appender out; const format_specs& specs; - locale_ref locale; + FMT_NO_UNIQUE_ADDRESS locale_ref locale; - template - FMT_CONSTEXPR FMT_INLINE auto operator()(T value) -> iterator { - return detail::write(out, value, specs, locale); + template ::value)> + FMT_CONSTEXPR FMT_INLINE void operator()(T value) { + detail::write(out, value, specs, locale); } - auto operator()(typename basic_format_arg::handle) -> iterator { + + template ::value)> + void operator()(T) { + FMT_ASSERT(false, ""); + } + + void operator()(typename basic_format_arg>::handle) { // User-defined types are handled separately because they require access // to the parse context. - return out; } }; -struct width_checker { +struct dynamic_spec_getter { template ::value)> FMT_CONSTEXPR auto operator()(T value) -> unsigned long long { - if (is_negative(value)) report_error("negative width"); - return static_cast(value); + return is_negative(value) ? ~0ull : static_cast(value); } template ::value)> FMT_CONSTEXPR auto operator()(T) -> unsigned long long { - report_error("width is not integer"); + report_error("width/precision is not integer"); return 0; } }; -struct precision_checker { - template ::value)> - FMT_CONSTEXPR auto operator()(T value) -> unsigned long long { - if (is_negative(value)) report_error("negative precision"); - return static_cast(value); - } - - template ::value)> - FMT_CONSTEXPR auto operator()(T) -> unsigned long long { - report_error("precision is not integer"); - return 0; - } -}; - -template -FMT_CONSTEXPR auto get_dynamic_spec(FormatArg arg) -> int { - unsigned long long value = arg.visit(Handler()); - if (value > to_unsigned(max_value())) report_error("number is too big"); - return static_cast(value); -} - template -FMT_CONSTEXPR auto get_arg(Context& ctx, ID id) -> decltype(ctx.arg(id)) { +FMT_CONSTEXPR auto get_arg(Context& ctx, ID id) -> basic_format_arg { auto arg = ctx.arg(id); if (!arg) report_error("argument not found"); return arg; } -template -FMT_CONSTEXPR void handle_dynamic_spec(int& value, - arg_ref ref, - Context& ctx) { - switch (ref.kind) { - case arg_id_kind::none: - break; - case arg_id_kind::index: - value = detail::get_dynamic_spec(get_arg(ctx, ref.val.index)); - break; - case arg_id_kind::name: - value = detail::get_dynamic_spec(get_arg(ctx, ref.val.name)); - break; - } +template +FMT_CONSTEXPR int get_dynamic_spec( + arg_id_kind kind, const arg_ref& ref, + Context& ctx) { + FMT_ASSERT(kind != arg_id_kind::none, ""); + auto arg = + kind == arg_id_kind::index ? ctx.arg(ref.index) : ctx.arg(ref.name); + if (!arg) report_error("argument not found"); + unsigned long long value = arg.visit(dynamic_spec_getter()); + if (value > to_unsigned(max_value())) + report_error("width/precision is out of range"); + return static_cast(value); } -#if FMT_USE_USER_DEFINED_LITERALS -# if FMT_USE_NONTYPE_TEMPLATE_ARGS +template +FMT_CONSTEXPR void handle_dynamic_spec( + arg_id_kind kind, int& value, + const arg_ref& ref, Context& ctx) { + if (kind != arg_id_kind::none) value = get_dynamic_spec(kind, ref, ctx); +} + +#if FMT_USE_NONTYPE_TEMPLATE_ARGS template Str> -struct statically_named_arg : view { + fmt::detail::fixed_string Str> +struct static_named_arg : view { static constexpr auto name = Str.data; const T& value; - statically_named_arg(const T& v) : value(v) {} + static_named_arg(const T& v) : value(v) {} }; template Str> -struct is_named_arg> : std::true_type {}; + fmt::detail::fixed_string Str> +struct is_named_arg> : std::true_type {}; template Str> -struct is_statically_named_arg> - : std::true_type {}; + fmt::detail::fixed_string Str> +struct is_static_named_arg> : std::true_type { +}; -template Str> +template Str> struct udl_arg { template auto operator=(T&& value) const { - return statically_named_arg(std::forward(value)); + return static_named_arg(std::forward(value)); } }; -# else +#else template struct udl_arg { const Char* str; @@ -3846,148 +3584,191 @@ template struct udl_arg { return {str, std::forward(value)}; } }; -# endif -#endif // FMT_USE_USER_DEFINED_LITERALS +#endif // FMT_USE_NONTYPE_TEMPLATE_ARGS -template -auto vformat(const Locale& loc, basic_string_view fmt, - typename detail::vformat_args::type args) - -> std::basic_string { - auto buf = basic_memory_buffer(); - detail::vformat_to(buf, fmt, args, detail::locale_ref(loc)); - return {buf.data(), buf.size()}; -} +template struct format_handler { + parse_context parse_ctx; + buffered_context ctx; + + void on_text(const Char* begin, const Char* end) { + copy_noinline(begin, end, ctx.out()); + } + + FMT_CONSTEXPR auto on_arg_id() -> int { return parse_ctx.next_arg_id(); } + FMT_CONSTEXPR auto on_arg_id(int id) -> int { + parse_ctx.check_arg_id(id); + return id; + } + FMT_CONSTEXPR auto on_arg_id(basic_string_view id) -> int { + parse_ctx.check_arg_id(id); + int arg_id = ctx.arg_id(id); + if (arg_id < 0) report_error("argument not found"); + return arg_id; + } + + FMT_INLINE void on_replacement_field(int id, const Char*) { + ctx.arg(id).visit(default_arg_formatter{ctx.out()}); + } + + auto on_format_specs(int id, const Char* begin, const Char* end) + -> const Char* { + auto arg = get_arg(ctx, id); + // Not using a visitor for custom types gives better codegen. + if (arg.format_custom(begin, parse_ctx, ctx)) return parse_ctx.begin(); + + auto specs = dynamic_format_specs(); + begin = parse_format_specs(begin, end, specs, parse_ctx, arg.type()); + if (specs.dynamic()) { + handle_dynamic_spec(specs.dynamic_width(), specs.width, specs.width_ref, + ctx); + handle_dynamic_spec(specs.dynamic_precision(), specs.precision, + specs.precision_ref, ctx); + } + + arg.visit(arg_formatter{ctx.out(), specs, ctx.locale()}); + return begin; + } + + FMT_NORETURN void on_error(const char* message) { report_error(message); } +}; using format_func = void (*)(detail::buffer&, int, const char*); +FMT_API void do_report_error(format_func func, int error_code, + const char* message) noexcept; FMT_API void format_error_code(buffer& out, int error_code, string_view message) noexcept; -using fmt::report_error; -FMT_API void report_error(format_func func, int error_code, - const char* message) noexcept; +template +template +FMT_CONSTEXPR auto native_formatter::format( + const T& val, FormatContext& ctx) const -> decltype(ctx.out()) { + if (!specs_.dynamic()) + return write(ctx.out(), val, specs_, ctx.locale()); + auto specs = format_specs(specs_); + handle_dynamic_spec(specs.dynamic_width(), specs.width, specs_.width_ref, + ctx); + handle_dynamic_spec(specs.dynamic_precision(), specs.precision, + specs_.precision_ref, ctx); + return write(ctx.out(), val, specs, ctx.locale()); +} + +// DEPRECATED! +template struct vformat_args { + using type = basic_format_args>; +}; +template <> struct vformat_args { + using type = format_args; +}; + +template +void vformat_to(buffer& buf, basic_string_view fmt, + typename vformat_args::type args, locale_ref loc = {}) { + auto out = basic_appender(buf); + parse_format_string( + fmt, format_handler{parse_context(fmt), {out, args, loc}}); +} } // namespace detail FMT_BEGIN_EXPORT -FMT_API auto vsystem_error(int error_code, string_view format_str, - format_args args) -> std::system_error; -/** - * Constructs `std::system_error` with a message formatted with - * `fmt::format(fmt, args...)`. - * `error_code` is a system error code as given by `errno`. - * - * **Example**: - * - * // This throws std::system_error with the description - * // cannot open file 'madeup': No such file or directory - * // or similar (system message may vary). - * const char* filename = "madeup"; - * std::FILE* file = std::fopen(filename, "r"); - * if (!file) - * throw fmt::system_error(errno, "cannot open file '{}'", filename); - */ -template -auto system_error(int error_code, format_string fmt, T&&... args) - -> std::system_error { - return vsystem_error(error_code, fmt, fmt::make_format_args(args...)); -} - -/** - * Formats an error message for an error returned by an operating system or a - * language runtime, for example a file opening error, and writes it to `out`. - * The format is the same as the one used by `std::system_error(ec, message)` - * where `ec` is `std::error_code(error_code, std::generic_category())`. - * It is implementation-defined but normally looks like: - * - * : - * - * where `` is the passed message and `` is the system - * message corresponding to the error code. - * `error_code` is a system error code as given by `errno`. - */ -FMT_API void format_system_error(detail::buffer& out, int error_code, - const char* message) noexcept; - -// Reports a system error without throwing an exception. -// Can be used to report errors from destructors. -FMT_API void report_system_error(int error_code, const char* message) noexcept; - -/// A fast integer formatter. -class format_int { +// A generic formatting context with custom output iterator and character +// (code unit) support. Char is the format string code unit type which can be +// different from OutputIt::value_type. +template class generic_context { private: - // Buffer should be large enough to hold all digits (digits10 + 1), - // a sign and a null character. - enum { buffer_size = std::numeric_limits::digits10 + 3 }; - mutable char buffer_[buffer_size]; - char* str_; - - template - FMT_CONSTEXPR20 auto format_unsigned(UInt value) -> char* { - auto n = static_cast>(value); - return detail::format_decimal(buffer_, n, buffer_size - 1).begin; - } - - template - FMT_CONSTEXPR20 auto format_signed(Int value) -> char* { - auto abs_value = static_cast>(value); - bool negative = value < 0; - if (negative) abs_value = 0 - abs_value; - auto begin = format_unsigned(abs_value); - if (negative) *--begin = '-'; - return begin; - } + OutputIt out_; + basic_format_args args_; + detail::locale_ref loc_; public: - explicit FMT_CONSTEXPR20 format_int(int value) : str_(format_signed(value)) {} - explicit FMT_CONSTEXPR20 format_int(long value) - : str_(format_signed(value)) {} - explicit FMT_CONSTEXPR20 format_int(long long value) - : str_(format_signed(value)) {} - explicit FMT_CONSTEXPR20 format_int(unsigned value) - : str_(format_unsigned(value)) {} - explicit FMT_CONSTEXPR20 format_int(unsigned long value) - : str_(format_unsigned(value)) {} - explicit FMT_CONSTEXPR20 format_int(unsigned long long value) - : str_(format_unsigned(value)) {} + using char_type = Char; + using iterator = OutputIt; + using parse_context_type FMT_DEPRECATED = parse_context; + template + using formatter_type FMT_DEPRECATED = formatter; + enum { builtin_types = FMT_BUILTIN_TYPES }; - /// Returns the number of characters written to the output buffer. - FMT_CONSTEXPR20 auto size() const -> size_t { - return detail::to_unsigned(buffer_ - str_ + buffer_size - 1); + constexpr generic_context(OutputIt out, + basic_format_args args, + detail::locale_ref loc = {}) + : out_(out), args_(args), loc_(loc) {} + generic_context(generic_context&&) = default; + generic_context(const generic_context&) = delete; + void operator=(const generic_context&) = delete; + + constexpr auto arg(int id) const -> basic_format_arg { + return args_.get(id); + } + auto arg(basic_string_view name) const + -> basic_format_arg { + return args_.get(name); + } + constexpr auto arg_id(basic_string_view name) const -> int { + return args_.get_id(name); } - /// Returns a pointer to the output buffer content. No terminating null - /// character is appended. - FMT_CONSTEXPR20 auto data() const -> const char* { return str_; } + constexpr auto out() const -> iterator { return out_; } - /// Returns a pointer to the output buffer content with terminating null - /// character appended. - FMT_CONSTEXPR20 auto c_str() const -> const char* { - buffer_[buffer_size - 1] = '\0'; - return str_; + void advance_to(iterator it) { + if (!detail::is_back_insert_iterator()) out_ = it; } - /// Returns the content of the output buffer as an `std::string`. - auto str() const -> std::string { return std::string(str_, size()); } + constexpr auto locale() const -> detail::locale_ref { return loc_; } }; -template -struct formatter::value>> - : formatter, Char> { - template - auto format(const T& value, FormatContext& ctx) const -> decltype(ctx.out()) { - auto&& val = format_as(value); // Make an lvalue reference for format. - return formatter, Char>::format(val, ctx); +class loc_value { + private: + basic_format_arg value_; + + public: + template ::value)> + loc_value(T value) : value_(value) {} + + template ::value)> + loc_value(T) {} + + template auto visit(Visitor&& vis) -> decltype(vis(0)) { + return value_.visit(vis); } }; -#define FMT_FORMAT_AS(Type, Base) \ - template \ - struct formatter : formatter { \ - template \ - auto format(Type value, FormatContext& ctx) const -> decltype(ctx.out()) { \ - return formatter::format(value, ctx); \ - } \ +// A locale facet that formats values in UTF-8. +// It is parameterized on the locale to avoid the heavy include. +template class format_facet : public Locale::facet { + private: + std::string separator_; + std::string grouping_; + std::string decimal_point_; + + protected: + virtual auto do_put(appender out, loc_value val, + const format_specs& specs) const -> bool; + + public: + static FMT_API typename Locale::id id; + + explicit format_facet(Locale& loc); + explicit format_facet(string_view sep = "", std::string grouping = "\3", + std::string decimal_point = ".") + : separator_(sep.data(), sep.size()), + grouping_(grouping), + decimal_point_(decimal_point) {} + + auto put(appender out, loc_value val, const format_specs& specs) const + -> bool { + return do_put(out, val, specs); + } +}; + +#define FMT_FORMAT_AS(Type, Base) \ + template \ + struct formatter : formatter { \ + template \ + FMT_CONSTEXPR auto format(Type value, FormatContext& ctx) const \ + -> decltype(ctx.out()) { \ + return formatter::format(value, ctx); \ + } \ } FMT_FORMAT_AS(signed char, int); @@ -3997,16 +3778,38 @@ FMT_FORMAT_AS(unsigned short, unsigned); FMT_FORMAT_AS(long, detail::long_type); FMT_FORMAT_AS(unsigned long, detail::ulong_type); FMT_FORMAT_AS(Char*, const Char*); -FMT_FORMAT_AS(std::nullptr_t, const void*); FMT_FORMAT_AS(detail::std_string_view, basic_string_view); +FMT_FORMAT_AS(std::nullptr_t, const void*); FMT_FORMAT_AS(void*, const void*); +template +struct formatter : formatter, Char> {}; + template class formatter, Char> : public formatter, Char> {}; -template -struct formatter : formatter, Char> {}; +template +struct formatter, Char> : formatter {}; +template +struct formatter, Char> + : formatter {}; + +template +struct formatter + : detail::native_formatter {}; + +template +struct formatter>> + : formatter, Char> { + template + FMT_CONSTEXPR auto format(const T& value, FormatContext& ctx) const + -> decltype(ctx.out()) { + auto&& val = format_as(value); // Make an lvalue reference for format. + return formatter, Char>::format(val, ctx); + } +}; /** * Converts `p` to `const void*` for pointer formatting. @@ -4026,7 +3829,7 @@ template auto ptr(T p) -> const void* { * **Example**: * * enum class color { red, green, blue }; - * auto s = fmt::format("{}", fmt::underlying(color::red)); + * auto s = fmt::format("{}", fmt::underlying(color::red)); // s == "0" */ template constexpr auto underlying(Enum e) noexcept -> underlying_t { @@ -4040,13 +3843,22 @@ constexpr auto format_as(Enum e) noexcept -> underlying_t { } } // namespace enums -class bytes { - private: - string_view data_; - friend struct formatter; +#ifdef __cpp_lib_byte +template <> struct formatter : formatter { + static auto format_as(std::byte b) -> unsigned char { + return static_cast(b); + } + template + auto format(std::byte b, Context& ctx) const -> decltype(ctx.out()) { + return formatter::format(format_as(b), ctx); + } +}; +#endif - public: - explicit bytes(string_view data) : data_(data) {} +struct bytes { + string_view data; + + inline explicit bytes(string_view s) : data(s) {} }; template <> struct formatter { @@ -4054,8 +3866,7 @@ template <> struct formatter { detail::dynamic_format_specs<> specs_; public: - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const char* { + FMT_CONSTEXPR auto parse(parse_context<>& ctx) -> const char* { return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, detail::type::string_type); } @@ -4063,11 +3874,11 @@ template <> struct formatter { template auto format(bytes b, FormatContext& ctx) const -> decltype(ctx.out()) { auto specs = specs_; - detail::handle_dynamic_spec(specs.width, - specs.width_ref, ctx); - detail::handle_dynamic_spec( - specs.precision, specs.precision_ref, ctx); - return detail::write_bytes(ctx.out(), b.data_, specs); + detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, + specs.width_ref, ctx); + detail::handle_dynamic_spec(specs.dynamic_precision(), specs.precision, + specs.precision_ref, ctx); + return detail::write_bytes(ctx.out(), b.data, specs); } }; @@ -4094,21 +3905,20 @@ template struct formatter> : formatter { detail::dynamic_format_specs<> specs_; public: - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const char* { + FMT_CONSTEXPR auto parse(parse_context<>& ctx) -> const char* { return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, detail::type::int_type); } template - auto format(group_digits_view t, FormatContext& ctx) const + auto format(group_digits_view view, FormatContext& ctx) const -> decltype(ctx.out()) { auto specs = specs_; - detail::handle_dynamic_spec(specs.width, - specs.width_ref, ctx); - detail::handle_dynamic_spec( - specs.precision, specs.precision_ref, ctx); - auto arg = detail::make_write_int_arg(t.value, specs.sign); + detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, + specs.width_ref, ctx); + detail::handle_dynamic_spec(specs.dynamic_precision(), specs.precision, + specs.precision_ref, ctx); + auto arg = detail::make_write_int_arg(view.value, specs.sign()); return detail::write_int( ctx.out(), static_cast>(arg.abs_value), arg.prefix, specs, detail::digit_grouping("\3", ",")); @@ -4122,8 +3932,7 @@ template struct nested_view { template struct formatter, Char> { - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return ctx.begin(); } template @@ -4135,22 +3944,25 @@ struct formatter, Char> { template struct nested_formatter { private: + basic_specs specs_; int width_; - detail::fill_t fill_; - align_t align_ : 4; formatter formatter_; public: - constexpr nested_formatter() : width_(0), align_(align_t::none) {} + constexpr nested_formatter() : width_(0) {} - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { - auto specs = detail::dynamic_format_specs(); - auto it = parse_format_specs(ctx.begin(), ctx.end(), specs, ctx, - detail::type::none_type); - width_ = specs.width; - fill_ = specs.fill; - align_ = specs.align; + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { + auto it = ctx.begin(), end = ctx.end(); + if (it == end) return it; + auto specs = format_specs(); + it = detail::parse_align(it, end, specs); + specs_ = specs; + Char c = *it; + auto width_ref = detail::arg_ref(); + if ((c >= '0' && c <= '9') || c == '{') { + it = detail::parse_width(it, end, specs, width_ref, ctx); + width_ = specs.width; + } ctx.advance_to(it); return formatter_.parse(ctx); } @@ -4162,8 +3974,9 @@ template struct nested_formatter { write(basic_appender(buf)); auto specs = format_specs(); specs.width = width_; - specs.fill = fill_; - specs.align = align_; + specs.set_fill( + basic_string_view(specs_.fill(), specs_.fill_size())); + specs.set_align(specs_.align()); return detail::write( ctx.out(), basic_string_view(buf.data(), buf.size()), specs); } @@ -4173,160 +3986,13 @@ template struct nested_formatter { } }; -/** - * Converts `value` to `std::string` using the default format for type `T`. - * - * **Example**: - * - * std::string answer = fmt::to_string(42); - */ -template ::value && - !detail::has_format_as::value)> -inline auto to_string(const T& value) -> std::string { - auto buffer = memory_buffer(); - detail::write(appender(buffer), value); - return {buffer.data(), buffer.size()}; -} - -template ::value)> -FMT_NODISCARD inline auto to_string(T value) -> std::string { - // The buffer should be large enough to store the number including the sign - // or "false" for bool. - constexpr int max_size = detail::digits10() + 2; - char buffer[max_size > 5 ? static_cast(max_size) : 5]; - char* begin = buffer; - return std::string(begin, detail::write(begin, value)); -} - -template -FMT_NODISCARD auto to_string(const basic_memory_buffer& buf) - -> std::basic_string { - auto size = buf.size(); - detail::assume(size < std::basic_string().max_size()); - return std::basic_string(buf.data(), size); -} - -template ::value && - detail::has_format_as::value)> -inline auto to_string(const T& value) -> std::string { - return to_string(format_as(value)); -} - -FMT_END_EXPORT - -namespace detail { - -template -void vformat_to(buffer& buf, basic_string_view fmt, - typename vformat_args::type args, locale_ref loc) { - auto out = basic_appender(buf); - if (fmt.size() == 2 && equal2(fmt.data(), "{}")) { - auto arg = args.get(0); - if (!arg) report_error("argument not found"); - arg.visit(default_arg_formatter{out, args, loc}); - return; - } - - struct format_handler { - basic_format_parse_context parse_context; - buffered_context context; - - format_handler(basic_appender p_out, basic_string_view str, - basic_format_args> p_args, - locale_ref p_loc) - : parse_context(str), context(p_out, p_args, p_loc) {} - - void on_text(const Char* begin, const Char* end) { - auto text = basic_string_view(begin, to_unsigned(end - begin)); - context.advance_to(write(context.out(), text)); - } - - FMT_CONSTEXPR auto on_arg_id() -> int { - return parse_context.next_arg_id(); - } - FMT_CONSTEXPR auto on_arg_id(int id) -> int { - parse_context.check_arg_id(id); - return id; - } - FMT_CONSTEXPR auto on_arg_id(basic_string_view id) -> int { - parse_context.check_arg_id(id); - int arg_id = context.arg_id(id); - if (arg_id < 0) report_error("argument not found"); - return arg_id; - } - - FMT_INLINE void on_replacement_field(int id, const Char*) { - auto arg = get_arg(context, id); - context.advance_to(arg.visit(default_arg_formatter{ - context.out(), context.args(), context.locale()})); - } - - auto on_format_specs(int id, const Char* begin, const Char* end) - -> const Char* { - auto arg = get_arg(context, id); - // Not using a visitor for custom types gives better codegen. - if (arg.format_custom(begin, parse_context, context)) - return parse_context.begin(); - auto specs = detail::dynamic_format_specs(); - begin = parse_format_specs(begin, end, specs, parse_context, arg.type()); - detail::handle_dynamic_spec( - specs.width, specs.width_ref, context); - detail::handle_dynamic_spec( - specs.precision, specs.precision_ref, context); - if (begin == end || *begin != '}') - report_error("missing '}' in format string"); - context.advance_to(arg.visit( - arg_formatter{context.out(), specs, context.locale()})); - return begin; - } - - FMT_NORETURN void on_error(const char* message) { report_error(message); } - }; - detail::parse_format_string(fmt, format_handler(out, fmt, args, loc)); -} - -FMT_BEGIN_EXPORT - -#ifndef FMT_HEADER_ONLY -extern template FMT_API void vformat_to(buffer&, string_view, - typename vformat_args<>::type, - locale_ref); -extern template FMT_API auto thousands_sep_impl(locale_ref) - -> thousands_sep_result; -extern template FMT_API auto thousands_sep_impl(locale_ref) - -> thousands_sep_result; -extern template FMT_API auto decimal_point_impl(locale_ref) -> char; -extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t; -#endif // FMT_HEADER_ONLY - -FMT_END_EXPORT - -template -template -FMT_CONSTEXPR FMT_INLINE auto native_formatter::format( - const T& val, FormatContext& ctx) const -> decltype(ctx.out()) { - if (specs_.width_ref.kind == arg_id_kind::none && - specs_.precision_ref.kind == arg_id_kind::none) { - return write(ctx.out(), val, specs_, ctx.locale()); - } - auto specs = specs_; - handle_dynamic_spec(specs.width, specs.width_ref, ctx); - handle_dynamic_spec(specs.precision, specs.precision_ref, - ctx); - return write(ctx.out(), val, specs, ctx.locale()); -} - -} // namespace detail - -FMT_BEGIN_EXPORT - -template -struct formatter - : detail::native_formatter {}; - -#if FMT_USE_USER_DEFINED_LITERALS inline namespace literals { +#if FMT_USE_NONTYPE_TEMPLATE_ARGS +template constexpr auto operator""_a() { + using char_t = remove_cvref_t; + return detail::udl_arg(); +} +#else /** * User-defined literal equivalent of `fmt::arg`. * @@ -4335,18 +4001,177 @@ inline namespace literals { * using namespace fmt::literals; * fmt::print("The answer is {answer}.", "answer"_a=42); */ -# if FMT_USE_NONTYPE_TEMPLATE_ARGS -template constexpr auto operator""_a() { - using char_t = remove_cvref_t; - return detail::udl_arg(); -} -# else constexpr auto operator""_a(const char* s, size_t) -> detail::udl_arg { return {s}; } -# endif +#endif // FMT_USE_NONTYPE_TEMPLATE_ARGS } // namespace literals -#endif // FMT_USE_USER_DEFINED_LITERALS + +/// A fast integer formatter. +class format_int { + private: + // Buffer should be large enough to hold all digits (digits10 + 1), + // a sign and a null character. + enum { buffer_size = std::numeric_limits::digits10 + 3 }; + mutable char buffer_[buffer_size]; + char* str_; + + template + FMT_CONSTEXPR20 auto format_unsigned(UInt value) -> char* { + auto n = static_cast>(value); + return detail::do_format_decimal(buffer_, n, buffer_size - 1); + } + + template + FMT_CONSTEXPR20 auto format_signed(Int value) -> char* { + auto abs_value = static_cast>(value); + bool negative = value < 0; + if (negative) abs_value = 0 - abs_value; + auto begin = format_unsigned(abs_value); + if (negative) *--begin = '-'; + return begin; + } + + public: + FMT_CONSTEXPR20 explicit format_int(int value) : str_(format_signed(value)) {} + FMT_CONSTEXPR20 explicit format_int(long value) + : str_(format_signed(value)) {} + FMT_CONSTEXPR20 explicit format_int(long long value) + : str_(format_signed(value)) {} + FMT_CONSTEXPR20 explicit format_int(unsigned value) + : str_(format_unsigned(value)) {} + FMT_CONSTEXPR20 explicit format_int(unsigned long value) + : str_(format_unsigned(value)) {} + FMT_CONSTEXPR20 explicit format_int(unsigned long long value) + : str_(format_unsigned(value)) {} + + /// Returns the number of characters written to the output buffer. + FMT_CONSTEXPR20 auto size() const -> size_t { + return detail::to_unsigned(buffer_ - str_ + buffer_size - 1); + } + + /// Returns a pointer to the output buffer content. No terminating null + /// character is appended. + FMT_CONSTEXPR20 auto data() const -> const char* { return str_; } + + /// Returns a pointer to the output buffer content with terminating null + /// character appended. + FMT_CONSTEXPR20 auto c_str() const -> const char* { + buffer_[buffer_size - 1] = '\0'; + return str_; + } + + /// Returns the content of the output buffer as an `std::string`. + inline auto str() const -> std::string { return {str_, size()}; } +}; + +#define FMT_STRING_IMPL(s, base) \ + [] { \ + /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \ + /* Use a macro-like name to avoid shadowing warnings. */ \ + struct FMT_VISIBILITY("hidden") FMT_COMPILE_STRING : base { \ + using char_type = fmt::remove_cvref_t; \ + constexpr explicit operator fmt::basic_string_view() const { \ + return fmt::detail::compile_string_to_view(s); \ + } \ + }; \ + using FMT_STRING_VIEW = \ + fmt::basic_string_view; \ + fmt::detail::ignore_unused(FMT_STRING_VIEW(FMT_COMPILE_STRING())); \ + return FMT_COMPILE_STRING(); \ + }() + +/** + * Constructs a legacy compile-time format string from a string literal `s`. + * + * **Example**: + * + * // A compile-time error because 'd' is an invalid specifier for strings. + * std::string s = fmt::format(FMT_STRING("{:d}"), "foo"); + */ +#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string) + +FMT_API auto vsystem_error(int error_code, string_view fmt, format_args args) + -> std::system_error; + +/** + * Constructs `std::system_error` with a message formatted with + * `fmt::format(fmt, args...)`. + * `error_code` is a system error code as given by `errno`. + * + * **Example**: + * + * // This throws std::system_error with the description + * // cannot open file 'madeup': No such file or directory + * // or similar (system message may vary). + * const char* filename = "madeup"; + * FILE* file = fopen(filename, "r"); + * if (!file) + * throw fmt::system_error(errno, "cannot open file '{}'", filename); + */ +template +auto system_error(int error_code, format_string fmt, T&&... args) + -> std::system_error { + return vsystem_error(error_code, fmt.str, vargs{{args...}}); +} + +/** + * Formats an error message for an error returned by an operating system or a + * language runtime, for example a file opening error, and writes it to `out`. + * The format is the same as the one used by `std::system_error(ec, message)` + * where `ec` is `std::error_code(error_code, std::generic_category())`. + * It is implementation-defined but normally looks like: + * + * : + * + * where `` is the passed message and `` is the system + * message corresponding to the error code. + * `error_code` is a system error code as given by `errno`. + */ +FMT_API void format_system_error(detail::buffer& out, int error_code, + const char* message) noexcept; + +// Reports a system error without throwing an exception. +// Can be used to report errors from destructors. +FMT_API void report_system_error(int error_code, const char* message) noexcept; + +inline auto vformat(detail::locale_ref loc, string_view fmt, format_args args) + -> std::string { + auto buf = memory_buffer(); + detail::vformat_to(buf, fmt, args, loc); + return {buf.data(), buf.size()}; +} + +template +FMT_INLINE auto format(detail::locale_ref loc, format_string fmt, + T&&... args) -> std::string { + return vformat(loc, fmt.str, vargs{{args...}}); +} + +template ::value)> +auto vformat_to(OutputIt out, detail::locale_ref loc, string_view fmt, + format_args args) -> OutputIt { + auto&& buf = detail::get_buffer(out); + detail::vformat_to(buf, fmt, args, loc); + return detail::get_iterator(buf, out); +} + +template ::value)> +FMT_INLINE auto format_to(OutputIt out, detail::locale_ref loc, + format_string fmt, T&&... args) -> OutputIt { + return fmt::vformat_to(out, loc, fmt.str, vargs{{args...}}); +} + +template +FMT_NODISCARD FMT_INLINE auto formatted_size(detail::locale_ref loc, + format_string fmt, + T&&... args) -> size_t { + auto buf = detail::counting_buffer<>(); + detail::vformat_to(buf, fmt.str, vargs{{args...}}, loc); + return buf.count(); +} FMT_API auto vformat(string_view fmt, format_args args) -> std::string; @@ -4362,61 +4187,43 @@ FMT_API auto vformat(string_view fmt, format_args args) -> std::string; template FMT_NODISCARD FMT_INLINE auto format(format_string fmt, T&&... args) -> std::string { - return vformat(fmt, fmt::make_format_args(args...)); + return vformat(fmt.str, vargs{{args...}}); } -template ::value)> -inline auto vformat(const Locale& loc, string_view fmt, format_args args) - -> std::string { - return detail::vformat(loc, fmt, args); +/** + * Converts `value` to `std::string` using the default format for type `T`. + * + * **Example**: + * + * std::string answer = fmt::to_string(42); + */ +template ::value)> +FMT_NODISCARD auto to_string(T value) -> std::string { + // The buffer should be large enough to store the number including the sign + // or "false" for bool. + char buffer[max_of(detail::digits10() + 2, 5)]; + return {buffer, detail::write(buffer, value)}; } -template ::value)> -inline auto format(const Locale& loc, format_string fmt, T&&... args) - -> std::string { - return fmt::vformat(loc, string_view(fmt), fmt::make_format_args(args...)); +template ::value)> +FMT_NODISCARD auto to_string(const T& value) -> std::string { + return to_string(format_as(value)); } -template ::value&& - detail::is_locale::value)> -auto vformat_to(OutputIt out, const Locale& loc, string_view fmt, - format_args args) -> OutputIt { - using detail::get_buffer; - auto&& buf = get_buffer(out); - detail::vformat_to(buf, fmt, args, detail::locale_ref(loc)); - return detail::get_iterator(buf, out); -} - -template ::value&& - detail::is_locale::value)> -FMT_INLINE auto format_to(OutputIt out, const Locale& loc, - format_string fmt, T&&... args) -> OutputIt { - return vformat_to(out, loc, fmt, fmt::make_format_args(args...)); -} - -template ::value)> -FMT_NODISCARD FMT_INLINE auto formatted_size(const Locale& loc, - format_string fmt, - T&&... args) -> size_t { - auto buf = detail::counting_buffer<>(); - detail::vformat_to(buf, fmt, fmt::make_format_args(args...), - detail::locale_ref(loc)); - return buf.count(); +template ::value && + !detail::use_format_as::value)> +FMT_NODISCARD auto to_string(const T& value) -> std::string { + auto buffer = memory_buffer(); + detail::write(appender(buffer), value); + return {buffer.data(), buffer.size()}; } FMT_END_EXPORT - FMT_END_NAMESPACE #ifdef FMT_HEADER_ONLY # define FMT_FUNC inline # include "format-inl.h" -#else -# define FMT_FUNC #endif // Restore _LIBCPP_REMOVE_TRANSITIVE_INCLUDES. diff --git a/src/fmt/os.h b/src/fmt/os.h index 5c85ea08ff..b2cc5e4b85 100644 --- a/src/fmt/os.h +++ b/src/fmt/os.h @@ -118,7 +118,7 @@ FMT_API void format_windows_error(buffer& out, int error_code, const char* message) noexcept; } -FMT_API std::system_error vwindows_error(int error_code, string_view format_str, +FMT_API std::system_error vwindows_error(int error_code, string_view fmt, format_args args); /** @@ -146,10 +146,10 @@ FMT_API std::system_error vwindows_error(int error_code, string_view format_str, * "cannot open file '{}'", filename); * } */ -template -std::system_error windows_error(int error_code, string_view message, - const Args&... args) { - return vwindows_error(error_code, message, fmt::make_format_args(args...)); +template +auto windows_error(int error_code, string_view message, const T&... args) + -> std::system_error { + return vwindows_error(error_code, message, vargs{{args...}}); } // Reports a Windows error without throwing an exception. @@ -164,8 +164,8 @@ inline auto system_category() noexcept -> const std::error_category& { // std::system is not available on some platforms such as iOS (#2248). #ifdef __OSX__ template > -void say(const S& format_str, Args&&... args) { - std::system(format("say \"{}\"", format(format_str, args...)).c_str()); +void say(const S& fmt, Args&&... args) { + std::system(format("say \"{}\"", format(fmt, args...)).c_str()); } #endif @@ -176,24 +176,24 @@ class buffered_file { friend class file; - explicit buffered_file(FILE* f) : file_(f) {} + inline explicit buffered_file(FILE* f) : file_(f) {} public: buffered_file(const buffered_file&) = delete; void operator=(const buffered_file&) = delete; // Constructs a buffered_file object which doesn't represent any file. - buffered_file() noexcept : file_(nullptr) {} + inline buffered_file() noexcept : file_(nullptr) {} // Destroys the object closing the file it represents if any. FMT_API ~buffered_file() noexcept; public: - buffered_file(buffered_file&& other) noexcept : file_(other.file_) { + inline buffered_file(buffered_file&& other) noexcept : file_(other.file_) { other.file_ = nullptr; } - auto operator=(buffered_file&& other) -> buffered_file& { + inline auto operator=(buffered_file&& other) -> buffered_file& { close(); file_ = other.file_; other.file_ = nullptr; @@ -207,13 +207,13 @@ class buffered_file { FMT_API void close(); // Returns the pointer to a FILE object representing this file. - auto get() const noexcept -> FILE* { return file_; } + inline auto get() const noexcept -> FILE* { return file_; } FMT_API auto descriptor() const -> int; template inline void print(string_view fmt, const T&... args) { - const auto& vargs = fmt::make_format_args(args...); + fmt::vargs vargs = {{args...}}; detail::is_locking() ? fmt::vprint_buffered(file_, fmt, vargs) : fmt::vprint(file_, fmt, vargs); } @@ -248,7 +248,7 @@ class FMT_API file { }; // Constructs a file object which doesn't represent any file. - file() noexcept : fd_(-1) {} + inline file() noexcept : fd_(-1) {} // Opens a file and constructs a file object representing this file. file(cstring_view path, int oflag); @@ -257,10 +257,10 @@ class FMT_API file { file(const file&) = delete; void operator=(const file&) = delete; - file(file&& other) noexcept : fd_(other.fd_) { other.fd_ = -1; } + inline file(file&& other) noexcept : fd_(other.fd_) { other.fd_ = -1; } // Move assignment is not noexcept because close may throw. - auto operator=(file&& other) -> file& { + inline auto operator=(file&& other) -> file& { close(); fd_ = other.fd_; other.fd_ = -1; @@ -271,7 +271,7 @@ class FMT_API file { ~file() noexcept; // Returns the file descriptor. - auto descriptor() const noexcept -> int { return fd_; } + inline auto descriptor() const noexcept -> int { return fd_; } // Closes the file. void close(); @@ -324,9 +324,9 @@ auto getpagesize() -> long; namespace detail { struct buffer_size { - buffer_size() = default; + constexpr buffer_size() = default; size_t value = 0; - auto operator=(size_t val) const -> buffer_size { + FMT_CONSTEXPR auto operator=(size_t val) const -> buffer_size { auto bs = buffer_size(); bs.value = val; return bs; @@ -337,7 +337,7 @@ struct ostream_params { int oflag = file::WRONLY | file::CREATE | file::TRUNC; size_t buffer_size = BUFSIZ > 32768 ? BUFSIZ : 32768; - ostream_params() {} + constexpr ostream_params() {} template ostream_params(T... params, int new_oflag) : ostream_params(params...) { @@ -358,59 +358,47 @@ struct ostream_params { # endif }; -class file_buffer final : public buffer { +} // namespace detail + +FMT_INLINE_VARIABLE constexpr auto buffer_size = detail::buffer_size(); + +/// A fast buffered output stream for writing from a single thread. Writing from +/// multiple threads without external synchronization may result in a data race. +class FMT_API ostream : private detail::buffer { private: file file_; - FMT_API static void grow(buffer& buf, size_t); + ostream(cstring_view path, const detail::ostream_params& params); + + static void grow(buffer& buf, size_t); public: - FMT_API file_buffer(cstring_view path, const ostream_params& params); - FMT_API file_buffer(file_buffer&& other) noexcept; - FMT_API ~file_buffer(); + ostream(ostream&& other) noexcept; + ~ostream(); - void flush() { + operator writer() { + detail::buffer& buf = *this; + return buf; + } + + inline void flush() { if (size() == 0) return; file_.write(data(), size() * sizeof(data()[0])); clear(); } - void close() { - flush(); - file_.close(); - } -}; - -} // namespace detail - -constexpr auto buffer_size = detail::buffer_size(); - -/// A fast output stream for writing from a single thread. Writing from -/// multiple threads without external synchronization may result in a data race. -class FMT_API ostream { - private: - FMT_MSC_WARNING(suppress : 4251) - detail::file_buffer buffer_; - - ostream(cstring_view path, const detail::ostream_params& params) - : buffer_(path, params) {} - - public: - ostream(ostream&& other) : buffer_(std::move(other.buffer_)) {} - - ~ostream(); - - void flush() { buffer_.flush(); } - template friend auto output_file(cstring_view path, T... params) -> ostream; - void close() { buffer_.close(); } + inline void close() { + flush(); + file_.close(); + } /// Formats `args` according to specifications in `fmt` and writes the /// output to the file. template void print(format_string fmt, T&&... args) { - vformat_to(appender(buffer_), fmt, fmt::make_format_args(args...)); + vformat_to(appender(*this), fmt.str, vargs{{args...}}); } }; diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h index 98faef659f..5d893c9216 100644 --- a/src/fmt/ostream.h +++ b/src/fmt/ostream.h @@ -22,6 +22,14 @@ #include "chrono.h" // formatbuf +#ifdef _MSVC_STL_UPDATE +# define FMT_MSVC_STL_UPDATE _MSVC_STL_UPDATE +#elif defined(_MSC_VER) && _MSC_VER < 1912 // VS 15.5 +# define FMT_MSVC_STL_UPDATE _MSVC_LANG +#else +# define FMT_MSVC_STL_UPDATE 0 +#endif + FMT_BEGIN_NAMESPACE namespace detail { @@ -35,53 +43,18 @@ class file_access { friend auto get_file(BufType& obj) -> FILE* { return obj.*FileMemberPtr; } }; -#if FMT_MSC_VERSION +#if FMT_MSVC_STL_UPDATE template class file_access; auto get_file(std::filebuf&) -> FILE*; #endif -inline auto write_ostream_unicode(std::ostream& os, fmt::string_view data) - -> bool { - FILE* f = nullptr; -#if FMT_MSC_VERSION && FMT_USE_RTTI - if (auto* buf = dynamic_cast(os.rdbuf())) - f = get_file(*buf); - else - return false; -#elif defined(_WIN32) && defined(__GLIBCXX__) && FMT_USE_RTTI - auto* rdbuf = os.rdbuf(); - if (auto* sfbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf*>(rdbuf)) - f = sfbuf->file(); - else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf*>(rdbuf)) - f = fbuf->file(); - else - return false; -#else - ignore_unused(os, data, f); -#endif -#ifdef _WIN32 - if (f) { - int fd = _fileno(f); - if (_isatty(fd)) { - os.flush(); - return write_console(fd, data); - } - } -#endif - return false; -} -inline auto write_ostream_unicode(std::wostream&, - fmt::basic_string_view) -> bool { - return false; -} - // Write the content of buf to os. // It is a separate function rather than a part of vprint to simplify testing. template void write_buffer(std::basic_ostream& os, buffer& buf) { const Char* buf_data = buf.data(); - using unsigned_streamsize = std::make_unsigned::type; + using unsigned_streamsize = make_unsigned_t; unsigned_streamsize size = buf.size(); unsigned_streamsize max_size = to_unsigned(max_value()); do { @@ -92,21 +65,9 @@ void write_buffer(std::basic_ostream& os, buffer& buf) { } while (size != 0); } -template -void format_value(buffer& buf, const T& value) { - auto&& format_buf = formatbuf>(buf); - auto&& output = std::basic_ostream(&format_buf); -#if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) - output.imbue(std::locale::classic()); // The default is always unlocalized. -#endif - output << value; - output.exceptions(std::ios_base::failbit | std::ios_base::badbit); -} - template struct streamed_view { const T& value; }; - } // namespace detail // Formats an object of type T that has an overloaded ostream operator<<. @@ -117,7 +78,11 @@ struct basic_ostream_formatter : formatter, Char> { template auto format(const T& value, Context& ctx) const -> decltype(ctx.out()) { auto buffer = basic_memory_buffer(); - detail::format_value(buffer, value); + auto&& formatbuf = detail::formatbuf>(buffer); + auto&& output = std::basic_ostream(&formatbuf); + output.imbue(std::locale::classic()); // The default is always unlocalized. + output << value; + output.exceptions(std::ios_base::failbit | std::ios_base::badbit); return formatter, Char>::format( {buffer.data(), buffer.size()}, ctx); } @@ -148,24 +113,30 @@ constexpr auto streamed(const T& value) -> detail::streamed_view { return {value}; } -namespace detail { - -inline void vprint_directly(std::ostream& os, string_view format_str, - format_args args) { +inline void vprint(std::ostream& os, string_view fmt, format_args args) { auto buffer = memory_buffer(); - detail::vformat_to(buffer, format_str, args); - detail::write_buffer(os, buffer); -} - -} // namespace detail - -FMT_EXPORT template -void vprint(std::basic_ostream& os, - basic_string_view> format_str, - typename detail::vformat_args::type args) { - auto buffer = basic_memory_buffer(); - detail::vformat_to(buffer, format_str, args); - if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return; + detail::vformat_to(buffer, fmt, args); + FILE* f = nullptr; +#if FMT_MSVC_STL_UPDATE && FMT_USE_RTTI + if (auto* buf = dynamic_cast(os.rdbuf())) + f = detail::get_file(*buf); +#elif defined(_WIN32) && defined(__GLIBCXX__) && FMT_USE_RTTI + auto* rdbuf = os.rdbuf(); + if (auto* sfbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf*>(rdbuf)) + f = sfbuf->file(); + else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf*>(rdbuf)) + f = fbuf->file(); +#endif +#ifdef _WIN32 + if (f) { + int fd = _fileno(f); + if (_isatty(fd)) { + os.flush(); + if (detail::write_console(fd, {buffer.data(), buffer.size()})) return; + } + } +#endif + detail::ignore_unused(f); detail::write_buffer(os, buffer); } @@ -178,19 +149,11 @@ void vprint(std::basic_ostream& os, */ FMT_EXPORT template void print(std::ostream& os, format_string fmt, T&&... args) { - const auto& vargs = fmt::make_format_args(args...); - if (detail::use_utf8()) - vprint(os, fmt, vargs); - else - detail::vprint_directly(os, fmt, vargs); -} - -FMT_EXPORT -template -void print(std::wostream& os, - basic_format_string...> fmt, - Args&&... args) { - vprint(os, fmt, fmt::make_format_args>(args...)); + fmt::vargs vargs = {{args...}}; + if (detail::use_utf8) return vprint(os, fmt.str, vargs); + auto buffer = memory_buffer(); + detail::vformat_to(buffer, fmt.str, vargs); + detail::write_buffer(os, buffer); } FMT_EXPORT template @@ -198,14 +161,6 @@ void println(std::ostream& os, format_string fmt, T&&... args) { fmt::print(os, "{}\n", fmt::format(fmt, std::forward(args)...)); } -FMT_EXPORT -template -void println(std::wostream& os, - basic_format_string...> fmt, - Args&&... args) { - print(os, L"{}\n", fmt::format(fmt, std::forward(args)...)); -} - FMT_END_NAMESPACE #endif // FMT_OSTREAM_H_ diff --git a/src/fmt/printf.h b/src/fmt/printf.h index 072cc6b309..e726840185 100644 --- a/src/fmt/printf.h +++ b/src/fmt/printf.h @@ -33,8 +33,9 @@ template class basic_printf_context { public: using char_type = Char; - using parse_context_type = basic_format_parse_context; + using parse_context_type = parse_context; template using formatter_type = printf_formatter; + enum { builtin_types = 1 }; /// Constructs a `printf_context` object. References to the arguments are /// stored in the context object so make sure they have appropriate lifetimes. @@ -54,6 +55,23 @@ template class basic_printf_context { namespace detail { +// Return the result via the out param to workaround gcc bug 77539. +template +FMT_CONSTEXPR auto find(Ptr first, Ptr last, T value, Ptr& out) -> bool { + for (out = first; out != last; ++out) { + if (*out == value) return true; + } + return false; +} + +template <> +inline auto find(const char* first, const char* last, char value, + const char*& out) -> bool { + out = + static_cast(memchr(first, value, to_unsigned(last - first))); + return out != nullptr; +} + // Checks if a value fits in int - used to avoid warnings about comparing // signed and unsigned integers. template struct int_checker { @@ -61,7 +79,7 @@ template struct int_checker { unsigned max = to_unsigned(max_value()); return value <= max; } - static auto fits_in_int(bool) -> bool { return true; } + inline static auto fits_in_int(bool) -> bool { return true; } }; template <> struct int_checker { @@ -69,7 +87,7 @@ template <> struct int_checker { return value >= (std::numeric_limits::min)() && value <= max_value(); } - static auto fits_in_int(int) -> bool { return true; } + inline static auto fits_in_int(int) -> bool { return true; } }; struct printf_precision_handler { @@ -127,25 +145,19 @@ template class arg_converter { using target_type = conditional_t::value, U, T>; if (const_check(sizeof(target_type) <= sizeof(int))) { // Extra casts are used to silence warnings. - if (is_signed) { - auto n = static_cast(static_cast(value)); - arg_ = detail::make_arg(n); - } else { - using unsigned_type = typename make_unsigned_or_bool::type; - auto n = static_cast(static_cast(value)); - arg_ = detail::make_arg(n); - } + using unsigned_type = typename make_unsigned_or_bool::type; + if (is_signed) + arg_ = static_cast(static_cast(value)); + else + arg_ = static_cast(static_cast(value)); } else { - if (is_signed) { - // glibc's printf doesn't sign extend arguments of smaller types: - // std::printf("%lld", -42); // prints "4294967254" - // but we don't have to do the same because it's a UB. - auto n = static_cast(value); - arg_ = detail::make_arg(n); - } else { - auto n = static_cast::type>(value); - arg_ = detail::make_arg(n); - } + // glibc's printf doesn't sign extend arguments of smaller types: + // std::printf("%lld", -42); // prints "4294967254" + // but we don't have to do the same because it's a UB. + if (is_signed) + arg_ = static_cast(value); + else + arg_ = static_cast::type>(value); } } @@ -172,8 +184,7 @@ template class char_converter { template ::value)> void operator()(T value) { - auto c = static_cast(value); - arg_ = detail::make_arg(c); + arg_ = static_cast(value); } template ::value)> @@ -194,13 +205,13 @@ class printf_width_handler { format_specs& specs_; public: - explicit printf_width_handler(format_specs& specs) : specs_(specs) {} + inline explicit printf_width_handler(format_specs& specs) : specs_(specs) {} template ::value)> auto operator()(T value) -> unsigned { auto width = static_cast>(value); if (detail::is_negative(value)) { - specs_.align = align::left; + specs_.set_align(align::left); width = 0 - width; } unsigned int_max = to_unsigned(max_value()); @@ -234,69 +245,74 @@ class printf_arg_formatter : public arg_formatter { void write_null_pointer(bool is_string = false) { auto s = this->specs; - s.type = presentation_type::none; + s.set_type(presentation_type::none); write_bytes(this->out, is_string ? "(null)" : "(nil)", s); } + template void write(T value) { + detail::write(this->out, value, this->specs, this->locale); + } + public: printf_arg_formatter(basic_appender iter, format_specs& s, context_type& ctx) : base(make_arg_formatter(iter, s)), context_(ctx) {} - void operator()(monostate value) { base::operator()(value); } + void operator()(monostate value) { write(value); } template ::value)> void operator()(T value) { // MSVC2013 fails to compile separate overloads for bool and Char so use // std::is_same instead. if (!std::is_same::value) { - base::operator()(value); + write(value); return; } format_specs s = this->specs; - if (s.type != presentation_type::none && s.type != presentation_type::chr) { + if (s.type() != presentation_type::none && + s.type() != presentation_type::chr) { return (*this)(static_cast(value)); } - s.sign = sign::none; - s.alt = false; - s.fill = ' '; // Ignore '0' flag for char types. + s.set_sign(sign::none); + s.clear_alt(); + s.set_fill(' '); // Ignore '0' flag for char types. // align::numeric needs to be overwritten here since the '0' flag is // ignored for non-numeric types - if (s.align == align::none || s.align == align::numeric) - s.align = align::right; - write(this->out, static_cast(value), s); + if (s.align() == align::none || s.align() == align::numeric) + s.set_align(align::right); + detail::write(this->out, static_cast(value), s); } template ::value)> void operator()(T value) { - base::operator()(value); + write(value); } void operator()(const char* value) { if (value) - base::operator()(value); + write(value); else - write_null_pointer(this->specs.type != presentation_type::pointer); + write_null_pointer(this->specs.type() != presentation_type::pointer); } void operator()(const wchar_t* value) { if (value) - base::operator()(value); + write(value); else - write_null_pointer(this->specs.type != presentation_type::pointer); + write_null_pointer(this->specs.type() != presentation_type::pointer); } - void operator()(basic_string_view value) { base::operator()(value); } + void operator()(basic_string_view value) { write(value); } void operator()(const void* value) { if (value) - base::operator()(value); + write(value); else write_null_pointer(); } void operator()(typename basic_format_arg::handle handle) { - auto parse_ctx = basic_format_parse_context({}); + auto parse_ctx = parse_context({}); handle.format(parse_ctx, context_); } }; @@ -305,23 +321,14 @@ template void parse_flags(format_specs& specs, const Char*& it, const Char* end) { for (; it != end; ++it) { switch (*it) { - case '-': - specs.align = align::left; - break; - case '+': - specs.sign = sign::plus; - break; - case '0': - specs.fill = '0'; - break; + case '-': specs.set_align(align::left); break; + case '+': specs.set_sign(sign::plus); break; + case '0': specs.set_fill('0'); break; case ' ': - if (specs.sign != sign::plus) specs.sign = sign::space; + if (specs.sign() != sign::plus) specs.set_sign(sign::space); break; - case '#': - specs.alt = true; - break; - default: - return; + case '#': specs.set_alt(); break; + default: return; } } } @@ -339,7 +346,7 @@ auto parse_header(const Char*& it, const Char* end, format_specs& specs, ++it; arg_index = value != -1 ? value : max_value(); } else { - if (c == '0') specs.fill = '0'; + if (c == '0') specs.set_fill('0'); if (value != 0) { // Nonzero value means that we parsed width and don't need to // parse it or flags again, so return now. @@ -369,43 +376,22 @@ inline auto parse_printf_presentation_type(char c, type t, bool& upper) using pt = presentation_type; constexpr auto integral_set = sint_set | uint_set | bool_set | char_set; switch (c) { - case 'd': - return in(t, integral_set) ? pt::dec : pt::none; - case 'o': - return in(t, integral_set) ? pt::oct : pt::none; - case 'X': - upper = true; - FMT_FALLTHROUGH; - case 'x': - return in(t, integral_set) ? pt::hex : pt::none; - case 'E': - upper = true; - FMT_FALLTHROUGH; - case 'e': - return in(t, float_set) ? pt::exp : pt::none; - case 'F': - upper = true; - FMT_FALLTHROUGH; - case 'f': - return in(t, float_set) ? pt::fixed : pt::none; - case 'G': - upper = true; - FMT_FALLTHROUGH; - case 'g': - return in(t, float_set) ? pt::general : pt::none; - case 'A': - upper = true; - FMT_FALLTHROUGH; - case 'a': - return in(t, float_set) ? pt::hexfloat : pt::none; - case 'c': - return in(t, integral_set) ? pt::chr : pt::none; - case 's': - return in(t, string_set | cstring_set) ? pt::string : pt::none; - case 'p': - return in(t, pointer_set | cstring_set) ? pt::pointer : pt::none; - default: - return pt::none; + case 'd': return in(t, integral_set) ? pt::dec : pt::none; + case 'o': return in(t, integral_set) ? pt::oct : pt::none; + case 'X': upper = true; FMT_FALLTHROUGH; + case 'x': return in(t, integral_set) ? pt::hex : pt::none; + case 'E': upper = true; FMT_FALLTHROUGH; + case 'e': return in(t, float_set) ? pt::exp : pt::none; + case 'F': upper = true; FMT_FALLTHROUGH; + case 'f': return in(t, float_set) ? pt::fixed : pt::none; + case 'G': upper = true; FMT_FALLTHROUGH; + case 'g': return in(t, float_set) ? pt::general : pt::none; + case 'A': upper = true; FMT_FALLTHROUGH; + case 'a': return in(t, float_set) ? pt::hexfloat : pt::none; + case 'c': return in(t, integral_set) ? pt::chr : pt::none; + case 's': return in(t, string_set | cstring_set) ? pt::string : pt::none; + case 'p': return in(t, pointer_set | cstring_set) ? pt::pointer : pt::none; + default: return pt::none; } } @@ -415,7 +401,7 @@ void vprintf(buffer& buf, basic_string_view format, using iterator = basic_appender; auto out = iterator(buf); auto context = basic_printf_context(out, args); - auto parse_ctx = basic_format_parse_context(format); + auto parse_ctx = parse_context(format); // Returns the argument with specified index or, if arg_index is -1, the next // argument. @@ -444,7 +430,7 @@ void vprintf(buffer& buf, basic_string_view format, write(out, basic_string_view(start, to_unsigned(it - 1 - start))); auto specs = format_specs(); - specs.align = align::right; + specs.set_align(align::right); // Parse argument index, flags and width. int arg_index = parse_header(it, end, specs, get_arg); @@ -468,9 +454,9 @@ void vprintf(buffer& buf, basic_string_view format, auto arg = get_arg(arg_index); // For d, i, o, u, x, and X conversion specifiers, if a precision is // specified, the '0' flag is ignored - if (specs.precision >= 0 && arg.is_integral()) { + if (specs.precision >= 0 && is_integral_type(arg.type())) { // Ignore '0' for non-numeric types or if '-' present. - specs.fill = ' '; + specs.set_fill(' '); } if (specs.precision >= 0 && arg.type() == type::cstring_type) { auto str = arg.visit(get_cstring()); @@ -478,15 +464,16 @@ void vprintf(buffer& buf, basic_string_view format, auto nul = std::find(str, str_end, Char()); auto sv = basic_string_view( str, to_unsigned(nul != str_end ? nul - str : specs.precision)); - arg = make_arg>(sv); + arg = sv; } - if (specs.alt && arg.visit(is_zero_int())) specs.alt = false; - if (specs.fill.template get() == '0') { - if (arg.is_arithmetic() && specs.align != align::left) - specs.align = align::numeric; - else - specs.fill = ' '; // Ignore '0' flag for non-numeric types or if '-' - // flag is also present. + if (specs.alt() && arg.visit(is_zero_int())) specs.clear_alt(); + if (specs.fill_unit() == '0') { + if (is_arithmetic_type(arg.type()) && specs.align() != align::left) { + specs.set_align(align::numeric); + } else { + // Ignore '0' flag for non-numeric types or if '-' flag is also present. + specs.set_fill(' '); + } } // Parse length and convert the argument to the required type. @@ -511,44 +498,34 @@ void vprintf(buffer& buf, basic_string_view format, convert_arg(arg, t); } break; - case 'j': - convert_arg(arg, t); - break; - case 'z': - convert_arg(arg, t); - break; - case 't': - convert_arg(arg, t); - break; + case 'j': convert_arg(arg, t); break; + case 'z': convert_arg(arg, t); break; + case 't': convert_arg(arg, t); break; case 'L': // printf produces garbage when 'L' is omitted for long double, no // need to do the same. break; - default: - --it; - convert_arg(arg, c); + default: --it; convert_arg(arg, c); } // Parse type. if (it == end) report_error("invalid format string"); char type = static_cast(*it++); - if (arg.is_integral()) { + if (is_integral_type(arg.type())) { // Normalize type. switch (type) { case 'i': - case 'u': - type = 'd'; - break; + case 'u': type = 'd'; break; case 'c': arg.visit(char_converter>(arg)); break; } } bool upper = false; - specs.type = parse_printf_presentation_type(type, arg.type(), upper); - if (specs.type == presentation_type::none) + specs.set_type(parse_printf_presentation_type(type, arg.type(), upper)); + if (specs.type() == presentation_type::none) report_error("invalid format specifier"); - specs.upper = upper; + if (upper) specs.set_upper(); start = it; @@ -583,7 +560,7 @@ inline auto vsprintf(basic_string_view fmt, -> std::basic_string { auto buf = basic_memory_buffer(); detail::vprintf(buf, fmt, args); - return to_string(buf); + return {buf.data(), buf.size()}; } /** @@ -594,7 +571,7 @@ inline auto vsprintf(basic_string_view fmt, * * std::string message = fmt::sprintf("The answer is %d", 42); */ -template > +template > inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string { return vsprintf(detail::to_string_view(fmt), fmt::make_format_args>(args...)); @@ -619,7 +596,7 @@ inline auto vfprintf(std::FILE* f, basic_string_view fmt, * * fmt::fprintf(stderr, "Don't %s!", "panic"); */ -template > +template > inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int { return vfprintf(f, detail::to_string_view(fmt), make_printf_args(args...)); diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h index 0d3dfbd8d3..118d24fe81 100644 --- a/src/fmt/ranges.h +++ b/src/fmt/ranges.h @@ -44,18 +44,6 @@ template class is_set { !std::is_void(nullptr))>::value && !is_map::value; }; -template struct conditional_helper {}; - -template struct is_range_ : std::false_type {}; - -#if !FMT_MSC_VERSION || FMT_MSC_VERSION > 1800 - -# define FMT_DECLTYPE_RETURN(val) \ - ->decltype(val) { return val; } \ - static_assert( \ - true, "") // This makes it so that a semicolon is required after the - // macro, which helps clang-format handle the formatting. - // C array overload template auto range_begin(const T (&arr)[N]) -> const T* { @@ -76,9 +64,13 @@ struct has_member_fn_begin_end_t().begin()), // Member function overloads. template -auto range_begin(T&& rng) FMT_DECLTYPE_RETURN(static_cast(rng).begin()); +auto range_begin(T&& rng) -> decltype(static_cast(rng).begin()) { + return static_cast(rng).begin(); +} template -auto range_end(T&& rng) FMT_DECLTYPE_RETURN(static_cast(rng).end()); +auto range_end(T&& rng) -> decltype(static_cast(rng).end()) { + return static_cast(rng).end(); +} // ADL overloads. Only participate in overload resolution if member functions // are not found. @@ -115,17 +107,16 @@ struct has_mutable_begin_end< // SFINAE properly unless there are distinct types int>> : std::true_type {}; +template struct is_range_ : std::false_type {}; template struct is_range_ : std::integral_constant::value || has_mutable_begin_end::value)> {}; -# undef FMT_DECLTYPE_RETURN -#endif // tuple_size and tuple_element check. template class is_tuple_like_ { - template - static auto check(U* p) -> decltype(std::tuple_size::value, int()); + template ::type> + static auto check(U* p) -> decltype(std::tuple_size::value, 0); template static void check(...); public: @@ -266,12 +257,12 @@ template using range_format_constant = std::integral_constant; // These are not generic lambdas for compatibility with C++11. -template struct parse_empty_specs { +template struct parse_empty_specs { template FMT_CONSTEXPR void operator()(Formatter& f) { f.parse(ctx); detail::maybe_set_debug_format(f, true); } - ParseContext& ctx; + parse_context& ctx; }; template struct format_tuple_element { using char_type = typename FormatContext::char_type; @@ -327,11 +318,17 @@ struct formatter - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(); - if (it != ctx.end() && *it != '}') report_error("invalid format specifier"); - detail::for_each(formatters_, detail::parse_empty_specs{ctx}); + auto end = ctx.end(); + if (it != end && detail::to_ascii(*it) == 'n') { + ++it; + set_brackets({}, {}); + set_separator({}); + } + if (it != end && *it != '}') report_error("invalid format specifier"); + ctx.advance_to(it); + detail::for_each(formatters_, detail::parse_empty_specs{ctx}); return it; } @@ -352,38 +349,17 @@ template struct is_range { }; namespace detail { -template struct range_mapper { - using mapper = arg_mapper; - - template , Context>::value)> - static auto map(T&& value) -> T&& { - return static_cast(value); - } - template , Context>::value)> - static auto map(T&& value) - -> decltype(mapper().map(static_cast(value))) { - return mapper().map(static_cast(value)); - } -}; template -using range_formatter_type = - formatter>{} - .map(std::declval()))>, - Char>; +using range_formatter_type = formatter, Char>; template using maybe_const_range = conditional_t::value, const R, R>; -// Workaround a bug in MSVC 2015 and earlier. -#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910 template struct is_formattable_delayed : is_formattable>, Char> {}; -#endif } // namespace detail template struct conjunction : std::true_type {}; @@ -415,7 +391,7 @@ struct range_formatter< auto buf = basic_memory_buffer(); for (; it != end; ++it) buf.push_back(*it); auto specs = format_specs(); - specs.type = presentation_type::debug; + specs.set_type(presentation_type::debug); return detail::write( out, basic_string_view(buf.data(), buf.size()), specs); } @@ -443,8 +419,7 @@ struct range_formatter< closing_bracket_ = close; } - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(); auto end = ctx.end(); detail::maybe_set_debug_format(underlying_, true); @@ -486,7 +461,6 @@ struct range_formatter< template auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) { - auto mapper = detail::range_mapper>(); auto out = ctx.out(); auto it = detail::range_begin(range); auto end = detail::range_end(range); @@ -498,7 +472,7 @@ struct range_formatter< if (i > 0) out = detail::copy(separator_, out); ctx.advance_to(out); auto&& item = *it; // Need an lvalue - out = underlying_.format(mapper.map(item), ctx); + out = underlying_.format(item, ctx); ++i; } out = detail::copy(closing_bracket_, out); @@ -521,13 +495,8 @@ struct formatter< range_format_kind::value != range_format::disabled && range_format_kind::value != range_format::map && range_format_kind::value != range_format::string && - range_format_kind::value != range_format::debug_string> -// Workaround a bug in MSVC 2015 and earlier. -#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910 - , - detail::is_formattable_delayed -#endif - >::value>> { + range_format_kind::value != range_format::debug_string>, + detail::is_formattable_delayed>::value>> { private: using range_type = detail::maybe_const_range; range_formatter, Char> range_formatter_; @@ -543,8 +512,7 @@ struct formatter< detail::string_literal{}); } - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return range_formatter_.parse(ctx); } @@ -571,8 +539,7 @@ struct formatter< public: FMT_CONSTEXPR formatter() {} - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(); auto end = ctx.end(); if (it != end) { @@ -586,7 +553,7 @@ struct formatter< } ctx.advance_to(it); } - detail::for_each(formatters_, detail::parse_empty_specs{ctx}); + detail::for_each(formatters_, detail::parse_empty_specs{ctx}); return it; } @@ -596,12 +563,11 @@ struct formatter< basic_string_view open = detail::string_literal{}; if (!no_delimiters_) out = detail::copy(open, out); int i = 0; - auto mapper = detail::range_mapper>(); basic_string_view sep = detail::string_literal{}; for (auto&& value : map) { if (i > 0) out = detail::copy(sep, out); ctx.advance_to(out); - detail::for_each2(formatters_, mapper.map(value), + detail::for_each2(formatters_, value, detail::format_tuple_element{ 0, ctx, detail::string_literal{}}); ++i; @@ -631,8 +597,7 @@ struct formatter< formatter underlying_; public: - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return underlying_.parse(ctx); } @@ -673,22 +638,22 @@ struct formatter, Char> { #endif formatter, Char> value_formatter_; - using view_ref = conditional_t::value, - const join_view&, - join_view&&>; + using view = conditional_t::value, + const join_view, + join_view>; public: using nonlocking = void; - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> const Char* { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return value_formatter_.parse(ctx); } template - auto format(view_ref& value, FormatContext& ctx) const - -> decltype(ctx.out()) { - auto it = std::forward(value).begin; + auto format(view& value, FormatContext& ctx) const -> decltype(ctx.out()) { + using iter = + conditional_t::value, It, It&>; + iter it = value.begin; auto out = ctx.out(); if (it == value.end) return out; out = value_formatter_.format(*it, ctx); @@ -703,39 +668,11 @@ struct formatter, Char> { } }; -/// Returns a view that formats the iterator range `[begin, end)` with elements -/// separated by `sep`. -template -auto join(It begin, Sentinel end, string_view sep) -> join_view { - return {std::move(begin), end, sep}; -} - -/** - * Returns a view that formats `range` with elements separated by `sep`. - * - * **Example**: - * - * auto v = std::vector{1, 2, 3}; - * fmt::print("{}", fmt::join(v, ", ")); - * // Output: 1, 2, 3 - * - * `fmt::join` applies passed format specifiers to the range elements: - * - * fmt::print("{:02}", fmt::join(v, ", ")); - * // Output: 01, 02, 03 - */ -template -auto join(Range&& r, string_view sep) - -> join_view { - return {detail::range_begin(r), detail::range_end(r), sep}; -} - -template struct tuple_join_view : detail::view { - const std::tuple& tuple; +template struct tuple_join_view : detail::view { + const Tuple& tuple; basic_string_view sep; - tuple_join_view(const std::tuple& t, basic_string_view s) + tuple_join_view(const Tuple& t, basic_string_view s) : tuple(t), sep{s} {} }; @@ -746,37 +683,36 @@ template struct tuple_join_view : detail::view { # define FMT_TUPLE_JOIN_SPECIFIERS 0 #endif -template -struct formatter, Char> { - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { - return do_parse(ctx, std::integral_constant()); +template +struct formatter, Char, + enable_if_t::value>> { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { + return do_parse(ctx, std::tuple_size()); } template - auto format(const tuple_join_view& value, + auto format(const tuple_join_view& value, FormatContext& ctx) const -> typename FormatContext::iterator { - return do_format(value, ctx, - std::integral_constant()); + return do_format(value, ctx, std::tuple_size()); } private: - std::tuple::type, Char>...> formatters_; + decltype(detail::tuple::get_formatters( + detail::tuple_index_sequence())) formatters_; - template - FMT_CONSTEXPR auto do_parse(ParseContext& ctx, + FMT_CONSTEXPR auto do_parse(parse_context& ctx, std::integral_constant) - -> decltype(ctx.begin()) { + -> const Char* { return ctx.begin(); } - template - FMT_CONSTEXPR auto do_parse(ParseContext& ctx, + template + FMT_CONSTEXPR auto do_parse(parse_context& ctx, std::integral_constant) - -> decltype(ctx.begin()) { + -> const Char* { auto end = ctx.begin(); #if FMT_TUPLE_JOIN_SPECIFIERS - end = std::get(formatters_).parse(ctx); + end = std::get::value - N>(formatters_).parse(ctx); if (N > 1) { auto end1 = do_parse(ctx, std::integral_constant()); if (end != end1) @@ -787,18 +723,20 @@ struct formatter, Char> { } template - auto do_format(const tuple_join_view&, FormatContext& ctx, + auto do_format(const tuple_join_view&, FormatContext& ctx, std::integral_constant) const -> typename FormatContext::iterator { return ctx.out(); } template - auto do_format(const tuple_join_view& value, FormatContext& ctx, + auto do_format(const tuple_join_view& value, FormatContext& ctx, std::integral_constant) const -> typename FormatContext::iterator { - auto out = std::get(formatters_) - .format(std::get(value.tuple), ctx); + using std::get; + auto out = + std::get::value - N>(formatters_) + .format(get::value - N>(value.tuple), ctx); if (N <= 1) return out; out = detail::copy(value.sep, out); ctx.advance_to(out); @@ -846,6 +784,34 @@ struct formatter< FMT_BEGIN_EXPORT +/// Returns a view that formats the iterator range `[begin, end)` with elements +/// separated by `sep`. +template +auto join(It begin, Sentinel end, string_view sep) -> join_view { + return {std::move(begin), end, sep}; +} + +/** + * Returns a view that formats `range` with elements separated by `sep`. + * + * **Example**: + * + * auto v = std::vector{1, 2, 3}; + * fmt::print("{}", fmt::join(v, ", ")); + * // Output: 1, 2, 3 + * + * `fmt::join` applies passed format specifiers to the range elements: + * + * fmt::print("{:02}", fmt::join(v, ", ")); + * // Output: 01, 02, 03 + */ +template ::value)> +auto join(Range&& r, string_view sep) + -> join_view { + return {detail::range_begin(r), detail::range_end(r), sep}; +} + /** * Returns an object that formats `std::tuple` with elements separated by `sep`. * @@ -855,9 +821,9 @@ FMT_BEGIN_EXPORT * fmt::print("{}", fmt::join(t, ", ")); * // Output: 1, a */ -template -FMT_CONSTEXPR auto join(const std::tuple& tuple, string_view sep) - -> tuple_join_view { +template ::value)> +FMT_CONSTEXPR auto join(const Tuple& tuple, string_view sep) + -> tuple_join_view { return {tuple, sep}; } diff --git a/src/fmt/std.h b/src/fmt/std.h index fb43940bc0..b00e402255 100644 --- a/src/fmt/std.h +++ b/src/fmt/std.h @@ -17,6 +17,7 @@ # include # include # include +# include # include # include # include @@ -26,7 +27,8 @@ // Check FMT_CPLUSPLUS to suppress a bogus warning in MSVC. # if FMT_CPLUSPLUS >= 201703L -# if FMT_HAS_INCLUDE() +# if FMT_HAS_INCLUDE() && \ + (!defined(FMT_CPP_LIB_FILESYSTEM) || FMT_CPP_LIB_FILESYSTEM != 0) # include # endif # if FMT_HAS_INCLUDE() @@ -122,14 +124,16 @@ template struct formatter { public: FMT_CONSTEXPR void set_debug_format(bool set = true) { debug_ = set; } - template FMT_CONSTEXPR auto parse(ParseContext& ctx) { + FMT_CONSTEXPR auto parse(parse_context& ctx) { auto it = ctx.begin(), end = ctx.end(); if (it == end) return it; it = detail::parse_align(it, end, specs_); if (it == end) return it; - it = detail::parse_dynamic_spec(it, end, specs_.width, width_ref_, ctx); + Char c = *it; + if ((c >= '0' && c <= '9') || c == '{') + it = detail::parse_width(it, end, specs_, width_ref_, ctx); if (it != end && *it == '?') { debug_ = true; ++it; @@ -145,8 +149,8 @@ template struct formatter { !path_type_ ? p.native() : p.generic_string(); - detail::handle_dynamic_spec(specs.width, width_ref_, - ctx); + detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_, + ctx); if (!debug_) { auto s = detail::get_path_string(p, path_string); return detail::write(ctx.out(), basic_string_view(s), specs); @@ -233,7 +237,7 @@ struct formatter, Char, FMT_CONSTEXPR static void maybe_set_debug_format(U&, ...) {} public: - template FMT_CONSTEXPR auto parse(ParseContext& ctx) { + FMT_CONSTEXPR auto parse(parse_context& ctx) { maybe_set_debug_format(underlying_, true); return underlying_.parse(ctx); } @@ -277,10 +281,10 @@ FMT_BEGIN_NAMESPACE FMT_EXPORT template struct formatter, Char, - std::enable_if_t::value && + std::enable_if_t<(std::is_void::value || + is_formattable::value) && is_formattable::value>> { - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return ctx.begin(); } @@ -291,7 +295,8 @@ struct formatter, Char, if (value.has_value()) { out = detail::write(out, "expected("); - out = detail::write_escaped_alternative(out, *value); + if constexpr (!std::is_void::value) + out = detail::write_escaped_alternative(out, *value); } else { out = detail::write(out, "unexpected("); out = detail::write_escaped_alternative(out, value.error()); @@ -307,9 +312,7 @@ FMT_END_NAMESPACE FMT_BEGIN_NAMESPACE FMT_EXPORT template <> struct formatter { - template FMT_CONSTEXPR auto parse(ParseContext& ctx) { - return ctx.begin(); - } + FMT_CONSTEXPR auto parse(parse_context<>& ctx) { return ctx.begin(); } template auto format(const std::source_location& loc, FormatContext& ctx) const @@ -365,8 +368,7 @@ template struct is_variant_formattable { FMT_EXPORT template struct formatter { - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return ctx.begin(); } @@ -383,8 +385,7 @@ struct formatter< Variant, Char, std::enable_if_t, is_variant_formattable>>> { - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return ctx.begin(); } @@ -413,20 +414,37 @@ FMT_END_NAMESPACE FMT_BEGIN_NAMESPACE FMT_EXPORT -template struct formatter { - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { - return ctx.begin(); +template <> struct formatter { + private: + format_specs specs_; + detail::arg_ref width_ref_; + + public: + FMT_CONSTEXPR auto parse(parse_context<>& ctx) -> const char* { + auto it = ctx.begin(), end = ctx.end(); + if (it == end) return it; + + it = detail::parse_align(it, end, specs_); + if (it == end) return it; + + char c = *it; + if ((c >= '0' && c <= '9') || c == '{') + it = detail::parse_width(it, end, specs_, width_ref_, ctx); + return it; } template - FMT_CONSTEXPR auto format(const std::error_code& ec, FormatContext& ctx) const - -> decltype(ctx.out()) { - auto out = ctx.out(); - out = detail::write_bytes(out, ec.category().name(), format_specs()); - out = detail::write(out, Char(':')); - out = detail::write(out, ec.value()); - return out; + FMT_CONSTEXPR20 auto format(const std::error_code& ec, + FormatContext& ctx) const -> decltype(ctx.out()) { + auto specs = specs_; + detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, width_ref_, + ctx); + memory_buffer buf; + buf.append(string_view(ec.category().name())); + buf.push_back(':'); + detail::write(appender(buf), ec.value()); + return detail::write(ctx.out(), string_view(buf.data(), buf.size()), + specs); } }; @@ -506,8 +524,7 @@ template struct formatter { public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { return ctx.begin(); } @@ -528,8 +545,7 @@ struct formatter< bool with_typename_ = false; public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { auto it = ctx.begin(); auto end = ctx.end(); if (it == end || *it == '}') return it; @@ -643,7 +659,7 @@ template struct formatter, Char> { if (c.real() != 0) { *out++ = Char('('); out = detail::write(out, c.real(), specs, ctx.locale()); - specs.sign = sign::plus; + specs.set_sign(sign::plus); out = detail::write(out, c.imag(), specs, ctx.locale()); if (!detail::isfinite(c.imag())) *out++ = Char(' '); *out++ = Char('i'); @@ -657,8 +673,7 @@ template struct formatter, Char> { } public: - FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) - -> decltype(ctx.begin()) { + FMT_CONSTEXPR auto parse(parse_context& ctx) -> const Char* { if (ctx.begin() == ctx.end() || *ctx.begin() == '}') return ctx.begin(); return parse_format_specs(ctx.begin(), ctx.end(), specs_, ctx, detail::type_constant::value); @@ -668,12 +683,11 @@ template struct formatter, Char> { auto format(const std::complex& c, FormatContext& ctx) const -> decltype(ctx.out()) { auto specs = specs_; - if (specs.width_ref.kind != detail::arg_id_kind::none || - specs.precision_ref.kind != detail::arg_id_kind::none) { - detail::handle_dynamic_spec(specs.width, - specs.width_ref, ctx); - detail::handle_dynamic_spec( - specs.precision, specs.precision_ref, ctx); + if (specs.dynamic()) { + detail::handle_dynamic_spec(specs.dynamic_width(), specs.width, + specs.width_ref, ctx); + detail::handle_dynamic_spec(specs.dynamic_precision(), specs.precision, + specs.precision_ref, ctx); } if (specs.width == 0) return do_format(c, specs, ctx, ctx.out()); @@ -681,12 +695,14 @@ template struct formatter, Char> { auto outer_specs = format_specs(); outer_specs.width = specs.width; - outer_specs.fill = specs.fill; - outer_specs.align = specs.align; + auto fill = specs.template fill(); + if (fill) + outer_specs.set_fill(basic_string_view(fill, specs.fill_size())); + outer_specs.set_align(specs.align()); specs.width = 0; - specs.fill = {}; - specs.align = align::none; + specs.set_fill({}); + specs.set_align(align::none); do_format(c, specs, ctx, basic_appender(buf)); return detail::write(ctx.out(), @@ -695,5 +711,17 @@ template struct formatter, Char> { } }; +FMT_EXPORT +template +struct formatter, Char, + enable_if_t, Char>::value>> + : formatter, Char> { + template + auto format(std::reference_wrapper ref, FormatContext& ctx) const + -> decltype(ctx.out()) { + return formatter, Char>::format(ref.get(), ctx); + } +}; + FMT_END_NAMESPACE #endif // FMT_STD_H_ diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h index b1f39ed222..4cbda54211 100644 --- a/src/fmt/xchar.h +++ b/src/fmt/xchar.h @@ -10,11 +10,12 @@ #include "color.h" #include "format.h" +#include "ostream.h" #include "ranges.h" #ifndef FMT_MODULE # include -# if !defined(FMT_STATIC_THOUSANDS_SEPARATOR) +# if FMT_USE_LOCALE # include # endif #endif @@ -34,7 +35,8 @@ struct format_string_char< }; template -struct format_string_char::value>> { +struct format_string_char< + S, enable_if_t::value>> { using type = typename S::char_type; }; @@ -43,7 +45,7 @@ using format_string_char_t = typename format_string_char::type; inline auto write_loc(basic_appender out, loc_value value, const format_specs& specs, locale_ref loc) -> bool { -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR +#if FMT_USE_LOCALE auto& numpunct = std::use_facet>(loc.get()); auto separator = std::wstring(); @@ -58,30 +60,64 @@ inline auto write_loc(basic_appender out, loc_value value, FMT_BEGIN_EXPORT using wstring_view = basic_string_view; -using wformat_parse_context = basic_format_parse_context; +using wformat_parse_context = parse_context; using wformat_context = buffered_context; using wformat_args = basic_format_args; using wmemory_buffer = basic_memory_buffer; -#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 -// Workaround broken conversion on older gcc. -template using wformat_string = wstring_view; -inline auto runtime(wstring_view s) -> wstring_view { return s; } -#else -template -using wformat_string = basic_format_string...>; +template struct basic_fstring { + private: + basic_string_view str_; + + static constexpr int num_static_named_args = + detail::count_static_named_args(); + + using checker = detail::format_string_checker< + Char, static_cast(sizeof...(T)), num_static_named_args, + num_static_named_args != detail::count_named_args()>; + + using arg_pack = detail::arg_pack; + + public: + using t = basic_fstring; + + template >::value)> + FMT_CONSTEVAL FMT_ALWAYS_INLINE basic_fstring(const S& s) : str_(s) { + if (FMT_USE_CONSTEVAL) + detail::parse_format_string(s, checker(s, arg_pack())); + } + template ::value&& + std::is_same::value)> + FMT_ALWAYS_INLINE basic_fstring(const S&) : str_(S()) { + FMT_CONSTEXPR auto sv = basic_string_view(S()); + FMT_CONSTEXPR int ignore = + (parse_format_string(sv, checker(sv, arg_pack())), 0); + detail::ignore_unused(ignore); + } + basic_fstring(runtime_format_string fmt) : str_(fmt.str) {} + + operator basic_string_view() const { return str_; } + auto get() const -> basic_string_view { return str_; } +}; + +template +using basic_format_string = basic_fstring; + +template +using wformat_string = typename basic_format_string::t; inline auto runtime(wstring_view s) -> runtime_format_string { return {{s}}; } -#endif template <> struct is_char : std::true_type {}; template <> struct is_char : std::true_type {}; template <> struct is_char : std::true_type {}; #ifdef __cpp_char8_t -template <> -struct is_char : bool_constant {}; +template <> struct is_char : bool_constant {}; #endif template @@ -90,14 +126,13 @@ constexpr auto make_wformat_args(T&... args) return fmt::make_format_args(args...); } +#if !FMT_USE_NONTYPE_TEMPLATE_ARGS inline namespace literals { -#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_ARGS -constexpr auto operator""_a(const wchar_t* s, size_t) - -> detail::udl_arg { +inline auto operator""_a(const wchar_t* s, size_t) -> detail::udl_arg { return {s}; } -#endif } // namespace literals +#endif template auto join(It begin, Sentinel end, wstring_view sep) @@ -105,9 +140,9 @@ auto join(It begin, Sentinel end, wstring_view sep) return {begin, end, sep}; } -template +template ::value)> auto join(Range&& range, wstring_view sep) - -> join_view, detail::sentinel_t, + -> join_view { return join(std::begin(range), std::end(range), sep); } @@ -118,19 +153,19 @@ auto join(std::initializer_list list, wstring_view sep) return join(std::begin(list), std::end(list), sep); } -template -auto join(const std::tuple& tuple, basic_string_view sep) - -> tuple_join_view { +template ::value)> +auto join(const Tuple& tuple, basic_string_view sep) + -> tuple_join_view { return {tuple, sep}; } template ::value)> -auto vformat(basic_string_view format_str, +auto vformat(basic_string_view fmt, typename detail::vformat_args::type args) -> std::basic_string { auto buf = basic_memory_buffer(); - detail::vformat_to(buf, format_str, args); - return to_string(buf); + detail::vformat_to(buf, fmt, args); + return {buf.data(), buf.size()}; } template @@ -151,40 +186,39 @@ template , FMT_ENABLE_IF(!std::is_same::value && !std::is_same::value)> -auto format(const S& format_str, T&&... args) -> std::basic_string { - return vformat(detail::to_string_view(format_str), +auto format(const S& fmt, T&&... args) -> std::basic_string { + return vformat(detail::to_string_view(fmt), fmt::make_format_args>(args...)); } -template , - FMT_ENABLE_IF(detail::is_locale::value&& - detail::is_exotic_char::value)> -inline auto vformat(const Locale& loc, const S& format_str, +template , + FMT_ENABLE_IF(detail::is_exotic_char::value)> +inline auto vformat(detail::locale_ref loc, const S& fmt, typename detail::vformat_args::type args) -> std::basic_string { - return detail::vformat(loc, detail::to_string_view(format_str), args); + auto buf = basic_memory_buffer(); + detail::vformat_to(buf, detail::to_string_view(fmt), args, + detail::locale_ref(loc)); + return {buf.data(), buf.size()}; } -template , - FMT_ENABLE_IF(detail::is_locale::value&& - detail::is_exotic_char::value)> -inline auto format(const Locale& loc, const S& format_str, T&&... args) + FMT_ENABLE_IF(detail::is_exotic_char::value)> +inline auto format(detail::locale_ref loc, const S& fmt, T&&... args) -> std::basic_string { - return detail::vformat( - loc, detail::to_string_view(format_str), - fmt::make_format_args>(args...)); + return vformat(loc, detail::to_string_view(fmt), + fmt::make_format_args>(args...)); } template , FMT_ENABLE_IF(detail::is_output_iterator::value&& detail::is_exotic_char::value)> -auto vformat_to(OutputIt out, const S& format_str, +auto vformat_to(OutputIt out, const S& fmt, typename detail::vformat_args::type args) -> OutputIt { auto&& buf = detail::get_buffer(out); - detail::vformat_to(buf, detail::to_string_view(format_str), args); + detail::vformat_to(buf, detail::to_string_view(fmt), args); return detail::get_iterator(buf, out); } @@ -198,42 +232,38 @@ inline auto format_to(OutputIt out, const S& fmt, T&&... args) -> OutputIt { fmt::make_format_args>(args...)); } -template , FMT_ENABLE_IF(detail::is_output_iterator::value&& - detail::is_locale::value&& - detail::is_exotic_char::value)> -inline auto vformat_to(OutputIt out, const Locale& loc, const S& format_str, + detail::is_exotic_char::value)> +inline auto vformat_to(OutputIt out, detail::locale_ref loc, const S& fmt, typename detail::vformat_args::type args) -> OutputIt { auto&& buf = detail::get_buffer(out); - vformat_to(buf, detail::to_string_view(format_str), args, - detail::locale_ref(loc)); + vformat_to(buf, detail::to_string_view(fmt), args, detail::locale_ref(loc)); return detail::get_iterator(buf, out); } -template , bool enable = detail::is_output_iterator::value && - detail::is_locale::value && detail::is_exotic_char::value> -inline auto format_to(OutputIt out, const Locale& loc, const S& format_str, +inline auto format_to(OutputIt out, detail::locale_ref loc, const S& fmt, T&&... args) -> typename std::enable_if::type { - return vformat_to(out, loc, detail::to_string_view(format_str), + return vformat_to(out, loc, detail::to_string_view(fmt), fmt::make_format_args>(args...)); } template ::value&& detail::is_exotic_char::value)> -inline auto vformat_to_n(OutputIt out, size_t n, - basic_string_view format_str, +inline auto vformat_to_n(OutputIt out, size_t n, basic_string_view fmt, typename detail::vformat_args::type args) -> format_to_n_result { using traits = detail::fixed_buffer_traits; auto buf = detail::iterator_buffer(out, n); - detail::vformat_to(buf, format_str, args); + detail::vformat_to(buf, fmt, args); return {buf.out(), buf.count()}; } @@ -291,7 +321,7 @@ inline auto vformat(const text_style& ts, wstring_view fmt, wformat_args args) -> std::wstring { auto buf = wmemory_buffer(); detail::vformat_to(buf, ts, fmt, args); - return fmt::to_string(buf); + return {buf.data(), buf.size()}; } template @@ -312,6 +342,22 @@ FMT_DEPRECATED void print(const text_style& ts, wformat_string fmt, return print(stdout, ts, fmt, args...); } +inline void vprint(std::wostream& os, wstring_view fmt, wformat_args args) { + auto buffer = basic_memory_buffer(); + detail::vformat_to(buffer, fmt, args); + detail::write_buffer(os, buffer); +} + +template +void print(std::wostream& os, wformat_string fmt, T&&... args) { + vprint(os, fmt, fmt::make_format_args>(args...)); +} + +template +void println(std::wostream& os, wformat_string fmt, T&&... args) { + print(os, L"{}\n", fmt::format(fmt, std::forward(args)...)); +} + /// Converts `value` to `std::wstring` using the default format for type `T`. template inline auto to_wstring(const T& value) -> std::wstring { return format(FMT_STRING(L"{}"), value); diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp index fd51cb6468..966b6dce84 100644 --- a/src/fmtlib_format.cpp +++ b/src/fmtlib_format.cpp @@ -16,7 +16,8 @@ template FMT_API auto dragonbox::to_decimal(float x) noexcept template FMT_API auto dragonbox::to_decimal(double x) noexcept -> dragonbox::decimal_fp; -#ifndef FMT_STATIC_THOUSANDS_SEPARATOR +#if FMT_USE_LOCALE +// DEPRECATED! locale_ref in the detail namespace template FMT_API locale_ref::locale_ref(const std::locale& loc); template FMT_API auto locale_ref::get() const -> std::locale; #endif @@ -27,8 +28,10 @@ template FMT_API auto thousands_sep_impl(locale_ref) -> thousands_sep_result; template FMT_API auto decimal_point_impl(locale_ref) -> char; +// DEPRECATED! template FMT_API void buffer::append(const char*, const char*); +// DEPRECATED! template FMT_API void vformat_to(buffer&, string_view, typename vformat_args<>::type, locale_ref); diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp index 5f8c8bc981..2bb9e94551 100644 --- a/src/fmtlib_os.cpp +++ b/src/fmtlib_os.cpp @@ -161,7 +161,7 @@ void detail::format_windows_error(detail::buffer& out, int error_code, } void report_windows_error(int error_code, const char* message) noexcept { - report_error(detail::format_windows_error, error_code, message); + do_report_error(detail::format_windows_error, error_code, message); } #endif // _WIN32 @@ -375,30 +375,25 @@ long getpagesize() { } # endif -namespace detail { - -void file_buffer::grow(buffer& buf, size_t) { - if (buf.size() == buf.capacity()) static_cast(buf).flush(); +void ostream::grow(buffer& buf, size_t) { + if (buf.size() == buf.capacity()) static_cast(buf).flush(); } -file_buffer::file_buffer(cstring_view path, const ostream_params& params) +ostream::ostream(cstring_view path, const detail::ostream_params& params) : buffer(grow), file_(path, params.oflag) { set(new char[params.buffer_size], params.buffer_size); } -file_buffer::file_buffer(file_buffer&& other) noexcept +ostream::ostream(ostream&& other) noexcept : buffer(grow, other.data(), other.size(), other.capacity()), file_(std::move(other.file_)) { other.clear(); other.set(nullptr, 0); } -file_buffer::~file_buffer() { +ostream::~ostream() { flush(); delete[] data(); } -} // namespace detail - -ostream::~ostream() = default; #endif // FMT_USE_FCNTL FMT_END_NAMESPACE From 332653d5ca7eb57d799a426b213c42f3b73176e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 26 Dec 2024 23:36:46 -0500 Subject: [PATCH 34/51] output embedded fmt lib version info with help flag and info config command --- src/info.cpp | 13 +++++++++++++ src/info.h | 1 + src/lammps.cpp | 3 ++- 3 files changed, 16 insertions(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index 2bacea69cf..5a3dee7599 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -290,6 +290,7 @@ void Info::command(int narg, char **arg) fmt::print(out,"\nCompiler: {} with {}\nC++ standard: {}\n", platform::compiler_info(),platform::openmp_standard(),platform::cxx_standard()); + fputs(get_fmt_info().c_str(), out); fputs("\nActive compile time flags:\n\n",out); if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out); @@ -1361,6 +1362,18 @@ std::string Info::get_fft_info() /* ---------------------------------------------------------------------- */ +static constexpr int fmt_ver_major = FMT_VERSION / 10000; +static constexpr int fmt_ver_minor = (FMT_VERSION % 10000) / 100; +static constexpr int fmt_ver_patch = FMT_VERSION % 100; + +std::string Info::get_fmt_info() +{ + return fmt::format("Embedded fmt library version: {}.{}.{}\n", + fmt_ver_major, fmt_ver_minor, fmt_ver_patch); +} + +/* ---------------------------------------------------------------------- */ + void Info::get_memory_info(double *meminfo) { double bytes = 0; diff --git a/src/info.h b/src/info.h index 12c19eb877..5d705837f7 100644 --- a/src/info.h +++ b/src/info.h @@ -49,6 +49,7 @@ class Info : public Command { static bool has_accelerator_feature(const std::string &, const std::string &, const std::string &); static std::string get_fft_info(); + static std::string get_fmt_info(); static bool has_gpu_device(); static std::string get_gpu_device_info(); static std::string get_accelerator_info(const std::string &pkg = ""); diff --git a/src/lammps.cpp b/src/lammps.cpp index 47540cc66c..8fd1c2c430 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1457,10 +1457,11 @@ void LAMMPS::print_config(FILE *fp) fmt::print(fp,"Compiler: {} with {}\nC++ standard: {}\n", platform::compiler_info(),platform::openmp_standard(), platform::cxx_standard()); + fputs(Info::get_fmt_info().c_str(),fp); int major,minor; std::string infobuf = platform::mpi_info(major,minor); - fmt::print(fp,"MPI v{}.{}: {}\n\n",major,minor,infobuf); + fmt::print(fp,"\nMPI v{}.{}: {}\n\n",major,minor,infobuf); fmt::print(fp,"Accelerator configuration:\n\n{}\n", Info::get_accelerator_info()); From c9b69b00c5ead51a39a09d5239b5ce1aeb8ab9fd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 27 Dec 2024 12:03:23 -0500 Subject: [PATCH 35/51] bugfix update to version 11.1.1 --- src/fmt/base.h | 26 +++++++++++++++++++++----- src/fmt/format.h | 14 -------------- 2 files changed, 21 insertions(+), 19 deletions(-) diff --git a/src/fmt/base.h b/src/fmt/base.h index 088bbce748..7bc25cb01b 100644 --- a/src/fmt/base.h +++ b/src/fmt/base.h @@ -21,7 +21,7 @@ #endif // The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 110100 +#define FMT_VERSION 110101 // Detect compiler versions. #if defined(__clang__) && !defined(__ibmxl__) @@ -164,6 +164,20 @@ # define FMT_CATCH(x) if (false) #endif +#ifdef FMT_NO_UNIQUE_ADDRESS +// Use the provided definition. +#elif FMT_CPLUSPLUS < 202002L +// Not supported. +#elif FMT_HAS_CPP_ATTRIBUTE(no_unique_address) +# define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]] +// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485). +#elif FMT_MSC_VERSION >= 1929 && !FMT_CLANG_VERSION +# define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]] +#endif +#ifndef FMT_NO_UNIQUE_ADDRESS +# define FMT_NO_UNIQUE_ADDRESS +#endif + #if FMT_HAS_CPP17_ATTRIBUTE(fallthrough) # define FMT_FALLTHROUGH [[fallthrough]] #elif defined(__clang__) @@ -2616,10 +2630,11 @@ template class basic_format_args { }; // A formatting context. -class context : private detail::locale_ref { +class context { private: appender out_; format_args args_; + FMT_NO_UNIQUE_ADDRESS detail::locale_ref loc_; public: /// The character type for the output. @@ -2635,7 +2650,7 @@ class context : private detail::locale_ref { /// in the object so make sure they have appropriate lifetimes. FMT_CONSTEXPR context(iterator out, format_args args, detail::locale_ref loc = {}) - : locale_ref(loc), out_(out), args_(args) {} + : out_(out), args_(args), loc_(loc) {} context(context&&) = default; context(const context&) = delete; void operator=(const context&) = delete; @@ -2654,7 +2669,7 @@ class context : private detail::locale_ref { // Advances the begin iterator to `it`. FMT_CONSTEXPR void advance_to(iterator) {} - FMT_CONSTEXPR auto locale() const -> detail::locale_ref { return *this; } + FMT_CONSTEXPR auto locale() const -> detail::locale_ref { return loc_; } }; template struct runtime_format_string { @@ -2671,7 +2686,8 @@ template struct runtime_format_string { */ inline auto runtime(string_view s) -> runtime_format_string<> { return {{s}}; } -/// A compile-time format string. +/// A compile-time format string. Use `format_string` in the public API to +/// prevent type deduction. template struct fstring { private: static constexpr int num_static_named_args = diff --git a/src/fmt/format.h b/src/fmt/format.h index 9ee6d683e5..d1b83d1867 100644 --- a/src/fmt/format.h +++ b/src/fmt/format.h @@ -151,20 +151,6 @@ FMT_END_NAMESPACE # endif // FMT_USE_EXCEPTIONS #endif // FMT_THROW -#ifdef FMT_NO_UNIQUE_ADDRESS -// Use the provided definition. -#elif FMT_CPLUSPLUS < 202002L -// Not supported. -#elif FMT_HAS_CPP_ATTRIBUTE(no_unique_address) -# define FMT_NO_UNIQUE_ADDRESS [[no_unique_address]] -// VS2019 v16.10 and later except clang-cl (https://reviews.llvm.org/D110485). -#elif FMT_MSC_VERSION >= 1929 && !FMT_CLANG_VERSION -# define FMT_NO_UNIQUE_ADDRESS [[msvc::no_unique_address]] -#endif -#ifndef FMT_NO_UNIQUE_ADDRESS -# define FMT_NO_UNIQUE_ADDRESS -#endif - // Defining FMT_REDUCE_INT_INSTANTIATIONS to 1, will reduce the number of // integer formatter template instantiations to just one by only using the // largest integer type. This results in a reduction in binary size but will From 9e4a51d56817ad4d08f5f9bb405d5e602f22ee1a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 15:41:37 -0500 Subject: [PATCH 36/51] add bugfixes with update to version 11.1.2 --- src/fmt/base.h | 12 ++++++++---- src/fmt/chrono.h | 4 ++-- src/fmt/format-inl.h | 6 ++++-- src/fmt/format.h | 46 ++++++++++++++++++++++++++++---------------- src/fmt/std.h | 9 ++++----- src/fmt/xchar.h | 27 +++++++++++++++----------- 6 files changed, 63 insertions(+), 41 deletions(-) diff --git a/src/fmt/base.h b/src/fmt/base.h index 7bc25cb01b..efa957d8d2 100644 --- a/src/fmt/base.h +++ b/src/fmt/base.h @@ -21,7 +21,7 @@ #endif // The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 110101 +#define FMT_VERSION 110102 // Detect compiler versions. #if defined(__clang__) && !defined(__ibmxl__) @@ -854,6 +854,12 @@ class basic_specs { for (size_t i = 0; i < size; ++i) fill_data_[i & 3] = static_cast(s[i]); } + + FMT_CONSTEXPR void copy_fill_from(const basic_specs& specs) { + set_fill_size(specs.fill_size()); + for (size_t i = 0; i < max_fill_size; ++i) + fill_data_[i] = specs.fill_data_[i]; + } }; // Format specifiers for built-in and string types. @@ -2282,9 +2288,7 @@ struct locale_ref { public: constexpr locale_ref() : locale_(nullptr) {} - - template - locale_ref(const Locale& loc); + template locale_ref(const Locale& loc); inline explicit operator bool() const noexcept { return locale_ != nullptr; } #endif // FMT_USE_LOCALE diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h index abf3671e5b..50c777c841 100644 --- a/src/fmt/chrono.h +++ b/src/fmt/chrono.h @@ -261,7 +261,7 @@ namespace detail { using utc_clock = std::chrono::utc_clock; #else struct utc_clock { - void to_sys(); + template void to_sys(T); }; #endif @@ -364,7 +364,7 @@ void write_codecvt(codecvt_result& out, string_view in, template auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc) -> OutputIt { - if (detail::use_utf8 && loc != get_classic_locale()) { + if (const_check(detail::use_utf8) && loc != get_classic_locale()) { // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and // gcc-4. #if FMT_MSC_VERSION != 0 || \ diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h index 38308bf2a0..a5b79dbe49 100644 --- a/src/fmt/format-inl.h +++ b/src/fmt/format-inl.h @@ -84,7 +84,7 @@ using std::locale; using std::numpunct; using std::use_facet; -template > +template locale_ref::locale_ref(const Locale& loc) : locale_(&loc) { static_assert(std::is_same::value, ""); } @@ -134,7 +134,9 @@ FMT_FUNC auto write_loc(appender out, loc_value value, FMT_FUNC void report_error(const char* message) { #if FMT_USE_EXCEPTIONS - throw format_error(message); + // Use FMT_THROW instead of throw to avoid bogus unreachable code warnings + // from MSVC. + FMT_THROW(format_error(message)); #else fputs(message, stderr); abort(); diff --git a/src/fmt/format.h b/src/fmt/format.h index d1b83d1867..92a1d5b7a0 100644 --- a/src/fmt/format.h +++ b/src/fmt/format.h @@ -1839,7 +1839,9 @@ template class digit_grouping { } public: - explicit digit_grouping(locale_ref loc, bool localized = true) { + template ::value)> + explicit digit_grouping(Locale loc, bool localized = true) { if (!localized) return; auto sep = thousands_sep(loc); grouping_ = sep.grouping; @@ -3639,6 +3641,12 @@ FMT_CONSTEXPR auto native_formatter::format( return write(ctx.out(), val, specs, ctx.locale()); } +// DEPRECATED! https://github.com/fmtlib/fmt/issues/4292. +template +struct is_locale : std::false_type {}; +template +struct is_locale> : std::true_type {}; + // DEPRECATED! template struct vformat_args { using type = basic_format_args>; @@ -3960,8 +3968,7 @@ template struct nested_formatter { write(basic_appender(buf)); auto specs = format_specs(); specs.width = width_; - specs.set_fill( - basic_string_view(specs_.fill(), specs_.fill_size())); + specs.copy_fill_from(specs_); specs.set_align(specs_.align()); return detail::write( ctx.out(), basic_string_view(buf.data(), buf.size()), specs); @@ -4121,41 +4128,46 @@ FMT_API void format_system_error(detail::buffer& out, int error_code, // Can be used to report errors from destructors. FMT_API void report_system_error(int error_code, const char* message) noexcept; -inline auto vformat(detail::locale_ref loc, string_view fmt, format_args args) +template ::value)> +inline auto vformat(const Locale& loc, string_view fmt, format_args args) -> std::string { auto buf = memory_buffer(); - detail::vformat_to(buf, fmt, args, loc); + detail::vformat_to(buf, fmt, args, detail::locale_ref(loc)); return {buf.data(), buf.size()}; } -template -FMT_INLINE auto format(detail::locale_ref loc, format_string fmt, - T&&... args) -> std::string { +template ::value)> +FMT_INLINE auto format(const Locale& loc, format_string fmt, T&&... args) + -> std::string { return vformat(loc, fmt.str, vargs{{args...}}); } -template ::value)> -auto vformat_to(OutputIt out, detail::locale_ref loc, string_view fmt, +auto vformat_to(OutputIt out, const Locale& loc, string_view fmt, format_args args) -> OutputIt { auto&& buf = detail::get_buffer(out); - detail::vformat_to(buf, fmt, args, loc); + detail::vformat_to(buf, fmt, args, detail::locale_ref(loc)); return detail::get_iterator(buf, out); } -template ::value)> -FMT_INLINE auto format_to(OutputIt out, detail::locale_ref loc, +template ::value&& + detail::is_locale::value)> +FMT_INLINE auto format_to(OutputIt out, const Locale& loc, format_string fmt, T&&... args) -> OutputIt { return fmt::vformat_to(out, loc, fmt.str, vargs{{args...}}); } -template -FMT_NODISCARD FMT_INLINE auto formatted_size(detail::locale_ref loc, +template ::value)> +FMT_NODISCARD FMT_INLINE auto formatted_size(const Locale& loc, format_string fmt, T&&... args) -> size_t { auto buf = detail::counting_buffer<>(); - detail::vformat_to(buf, fmt.str, vargs{{args...}}, loc); + detail::vformat_to(buf, fmt.str, vargs{{args...}}, + detail::locale_ref(loc)); return buf.count(); } diff --git a/src/fmt/std.h b/src/fmt/std.h index b00e402255..54eb2c2a73 100644 --- a/src/fmt/std.h +++ b/src/fmt/std.h @@ -184,7 +184,8 @@ FMT_END_NAMESPACE FMT_BEGIN_NAMESPACE FMT_EXPORT template -struct formatter, Char> : nested_formatter { +struct formatter, Char> + : nested_formatter, Char> { private: // Functor because C++11 doesn't support generic lambdas. struct writer { @@ -204,7 +205,7 @@ struct formatter, Char> : nested_formatter { template auto format(const std::bitset& bs, FormatContext& ctx) const -> decltype(ctx.out()) { - return write_padded(ctx, writer{bs}); + return this->write_padded(ctx, writer{bs}); } }; @@ -695,9 +696,7 @@ template struct formatter, Char> { auto outer_specs = format_specs(); outer_specs.width = specs.width; - auto fill = specs.template fill(); - if (fill) - outer_specs.set_fill(basic_string_view(fill, specs.fill_size())); + outer_specs.copy_fill_from(specs); outer_specs.set_align(specs.align()); specs.width = 0; diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h index 4cbda54211..9f7f889d64 100644 --- a/src/fmt/xchar.h +++ b/src/fmt/xchar.h @@ -191,9 +191,11 @@ auto format(const S& fmt, T&&... args) -> std::basic_string { fmt::make_format_args>(args...)); } -template , - FMT_ENABLE_IF(detail::is_exotic_char::value)> -inline auto vformat(detail::locale_ref loc, const S& fmt, +template , + FMT_ENABLE_IF(detail::is_locale::value&& + detail::is_exotic_char::value)> +inline auto vformat(const Locale& loc, const S& fmt, typename detail::vformat_args::type args) -> std::basic_string { auto buf = basic_memory_buffer(); @@ -202,10 +204,11 @@ inline auto vformat(detail::locale_ref loc, const S& fmt, return {buf.data(), buf.size()}; } -template , - FMT_ENABLE_IF(detail::is_exotic_char::value)> -inline auto format(detail::locale_ref loc, const S& fmt, T&&... args) + FMT_ENABLE_IF(detail::is_locale::value&& + detail::is_exotic_char::value)> +inline auto format(const Locale& loc, const S& fmt, T&&... args) -> std::basic_string { return vformat(loc, detail::to_string_view(fmt), fmt::make_format_args>(args...)); @@ -232,11 +235,12 @@ inline auto format_to(OutputIt out, const S& fmt, T&&... args) -> OutputIt { fmt::make_format_args>(args...)); } -template , FMT_ENABLE_IF(detail::is_output_iterator::value&& - detail::is_exotic_char::value)> -inline auto vformat_to(OutputIt out, detail::locale_ref loc, const S& fmt, + detail::is_locale::value&& + detail::is_exotic_char::value)> +inline auto vformat_to(OutputIt out, const Locale& loc, const S& fmt, typename detail::vformat_args::type args) -> OutputIt { auto&& buf = detail::get_buffer(out); @@ -244,11 +248,12 @@ inline auto vformat_to(OutputIt out, detail::locale_ref loc, const S& fmt, return detail::get_iterator(buf, out); } -template , bool enable = detail::is_output_iterator::value && + detail::is_locale::value && detail::is_exotic_char::value> -inline auto format_to(OutputIt out, detail::locale_ref loc, const S& fmt, +inline auto format_to(OutputIt out, const Locale& loc, const S& fmt, T&&... args) -> typename std::enable_if::type { return vformat_to(out, loc, detail::to_string_view(fmt), From 7b60abf569c9be180c0dda89d32892dfd75e7dec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 16:11:50 -0500 Subject: [PATCH 37/51] add LAMMPS customization for Intel compilers --- src/fmt/base.h | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/fmt/base.h b/src/fmt/base.h index efa957d8d2..150c3a42ad 100644 --- a/src/fmt/base.h +++ b/src/fmt/base.h @@ -2238,12 +2238,15 @@ template class value { custom.format = format_custom>; } +#if !defined(__INTEL_COMPILER) && !defined(__ICL) + // LAMMPS customization: disable for Intel compilers as some of them choke on it template ())> FMT_CONSTEXPR value(const T&, custom_tag) { // Cannot format an argument; to make type T formattable provide a // formatter specialization: https://fmt.dev/latest/api.html#udt. type_is_unformattable_for _; } +#endif // Formats an argument of a custom type, such as a user-defined class. template From 296f1ab29f12c7e6cc801c8c7b461826138a0e46 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 16:43:37 -0500 Subject: [PATCH 38/51] alternate attempts to work around intel icc 19 limitations --- src/fmt/base.h | 3 --- src/info.cpp | 5 +++-- 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/src/fmt/base.h b/src/fmt/base.h index 150c3a42ad..efa957d8d2 100644 --- a/src/fmt/base.h +++ b/src/fmt/base.h @@ -2238,15 +2238,12 @@ template class value { custom.format = format_custom>; } -#if !defined(__INTEL_COMPILER) && !defined(__ICL) - // LAMMPS customization: disable for Intel compilers as some of them choke on it template ())> FMT_CONSTEXPR value(const T&, custom_tag) { // Cannot format an argument; to make type T formattable provide a // formatter specialization: https://fmt.dev/latest/api.html#udt. type_is_unformattable_for _; } -#endif // Formats an argument of a custom type, such as a user-defined class. template diff --git a/src/info.cpp b/src/info.cpp index 5a3dee7599..5d153de153 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -269,8 +269,9 @@ void Info::command(int narg, char **arg) if (out == nullptr) return; fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",out); - std::time_t now = std::time(nullptr); - fmt::print(out,"Printed on {:%a %b %d %H:%M:%S %Y}\n", fmt::localtime(now)); + std::tm now = fmt::localtime(std::time(nullptr)); + fmt::print(out,"Printed on {:%a %b %d %H:%M:%S %Y}\n", now.tm_wday, now.tm_mon, now.tm_mday, + now.tm_hour, now.tm_min, now.tm_sec, now.tm_year); if (flags & CONFIG) { fmt::print(out,"\nLAMMPS version: {} / {}\n", lmp->version, lmp->num_ver); From f34ae8a011a79c108f5fe3f462e02688dd4757fb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 16:49:49 -0500 Subject: [PATCH 39/51] simplify --- src/info.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/info.cpp b/src/info.cpp index 5d153de153..bf98f77b58 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -270,8 +270,7 @@ void Info::command(int narg, char **arg) fputs("\nInfo-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info\n",out); std::tm now = fmt::localtime(std::time(nullptr)); - fmt::print(out,"Printed on {:%a %b %d %H:%M:%S %Y}\n", now.tm_wday, now.tm_mon, now.tm_mday, - now.tm_hour, now.tm_min, now.tm_sec, now.tm_year); + fmt::print(out,"Printed on {}", std::asctime(&now)); if (flags & CONFIG) { fmt::print(out,"\nLAMMPS version: {} / {}\n", lmp->version, lmp->num_ver); From 943504fd983557f1187d5e547f65e9a1a0e23d99 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 17:48:20 -0500 Subject: [PATCH 40/51] move timespec2seconds exception handling to calling function --- src/timer.cpp | 12 +++++++++--- src/utils.cpp | 10 +++------- 2 files changed, 12 insertions(+), 10 deletions(-) diff --git a/src/timer.cpp b/src/timer.cpp index c6f6401799..667c0e8946 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -15,6 +15,7 @@ #include "comm.h" #include "error.h" +#include "tokenizer.h" #include "fmt/chrono.h" #include @@ -231,9 +232,14 @@ void Timer::modify_params(int narg, char **arg) } else if (strcmp(arg[iarg], "timeout") == 0) { ++iarg; if (iarg < narg) { - _timeout = utils::timespec2seconds(arg[iarg]); - } else - error->all(FLERR, "Illegal timer command"); + try { + _timeout = utils::timespec2seconds(arg[iarg]); + } catch (TokenizerException &) { + error->all(FLERR, "Illegal timeout time: {}", arg[iarg]); + } + } else { + utils::missing_cmd_args(FLERR, "timer timeout", error); + } } else if (strcmp(arg[iarg], "every") == 0) { ++iarg; if (iarg < narg) { diff --git a/src/utils.cpp b/src/utils.cpp index 59984c8443..0f5b50baf2 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1744,13 +1744,9 @@ double utils::timespec2seconds(const std::string ×pec) ValueTokenizer values(timespec, ":"); - try { - for (i = 0; i < 3; i++) { - if (!values.has_next()) break; - vals[i] = values.next_double(); - } - } catch (TokenizerException &) { - return -1.0; + for (i = 0; i < 3; i++) { + if (!values.has_next()) break; + vals[i] = values.next_double(); } if (i == 3) From c8a46fe4ceb035c675afd03eabc4f69751766131 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 17:48:50 -0500 Subject: [PATCH 41/51] make better use for std calls and improve error messages --- src/timer.cpp | 19 +++++++++++-------- 1 file changed, 11 insertions(+), 8 deletions(-) diff --git a/src/timer.cpp b/src/timer.cpp index 667c0e8946..c7bd622409 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -16,7 +16,6 @@ #include "comm.h" #include "error.h" #include "tokenizer.h" -#include "fmt/chrono.h" #include #include @@ -244,11 +243,13 @@ void Timer::modify_params(int narg, char **arg) ++iarg; if (iarg < narg) { _checkfreq = utils::inumeric(FLERR, arg[iarg], false, lmp); - if (_checkfreq <= 0) error->all(FLERR, "Illegal timer command"); - } else - error->all(FLERR, "Illegal timer command"); - } else - error->all(FLERR, "Illegal timer command"); + if (_checkfreq <= 0) error->all(FLERR, "Illegal timer every frequency: {}", arg[iarg]); + } else { + utils::missing_cmd_args(FLERR, "timer every", error); + } + } else { + error->all(FLERR, "Unknown timer keyword {}", arg[iarg]); + } ++iarg; } @@ -258,8 +259,10 @@ void Timer::modify_params(int narg, char **arg) // format timeout setting std::string timeout = "off"; if (_timeout >= 0.0) { - std::tm tv = fmt::gmtime((std::time_t) _timeout); - timeout = fmt::format("{:02d}:{:%M:%S}", tv.tm_yday * 24 + tv.tm_hour, tv); + std::time_t to = (std::time_t) _timeout; + std::tm *tv = std::gmtime(&to); + timeout = fmt::format("{:02d}:{:02d}:{:02d}", tv->tm_yday * 24 + tv->tm_hour, tv->tm_min, + tv->tm_sec); } utils::logmesg(lmp, "New timer settings: style={} mode={} timeout={}\n", timer_style[_level], From 4519489f8b0d3595097a8b73e39db9c6519fcb91 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 19:42:03 -0500 Subject: [PATCH 42/51] fix unit test and another workaround for intel compilers --- src/utils.cpp | 2 +- unittest/utils/test_utils.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index 0f5b50baf2..3ee48ab702 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1804,7 +1804,7 @@ std::string utils::current_date() { time_t tv = time(nullptr); std::tm today = fmt::localtime(tv); - return fmt::format("{:%Y-%m-%d}", today); + return fmt::format("{:04d}-{:02d}-{:02d}", 1900 + today.tm_year, 1 + today.tm_mon, today.tm_mday); } /* ---------------------------------------------------------------------- diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index c486d0cf3e..510fcb0198 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -1073,7 +1073,7 @@ TEST(Utils, timespec2seconds_mmfraction) TEST(Utils, timespec2seconds_invalid) { - ASSERT_DOUBLE_EQ(utils::timespec2seconds("2:aa:45"), -1.0); + ASSERT_THROW(utils::timespec2seconds("2:aa:45"), TokenizerException); } TEST(Utils, date2num) From c476e6704bebdc0125a8f7bb07e02083a7e94940 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 20:13:24 -0500 Subject: [PATCH 43/51] revert workarounds for Intel ICC 19.x --- src/timer.cpp | 7 +++---- src/utils.cpp | 2 +- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/src/timer.cpp b/src/timer.cpp index c7bd622409..e448e73f2c 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -15,6 +15,7 @@ #include "comm.h" #include "error.h" +#include "fmt/chrono.h" #include "tokenizer.h" #include @@ -259,10 +260,8 @@ void Timer::modify_params(int narg, char **arg) // format timeout setting std::string timeout = "off"; if (_timeout >= 0.0) { - std::time_t to = (std::time_t) _timeout; - std::tm *tv = std::gmtime(&to); - timeout = fmt::format("{:02d}:{:02d}:{:02d}", tv->tm_yday * 24 + tv->tm_hour, tv->tm_min, - tv->tm_sec); + std::tm tv = fmt::gmtime((std::time_t) _timeout); + timeout = fmt::format("{:02d}:{:%M:%S}", tv.tm_yday * 24 + tv.tm_hour, tv); } utils::logmesg(lmp, "New timer settings: style={} mode={} timeout={}\n", timer_style[_level], diff --git a/src/utils.cpp b/src/utils.cpp index 3ee48ab702..0f5b50baf2 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1804,7 +1804,7 @@ std::string utils::current_date() { time_t tv = time(nullptr); std::tm today = fmt::localtime(tv); - return fmt::format("{:04d}-{:02d}-{:02d}", 1900 + today.tm_year, 1 + today.tm_mon, today.tm_mday); + return fmt::format("{:%Y-%m-%d}", today); } /* ---------------------------------------------------------------------- From 906117ff47f0a4f77972a3aa9d477857fe1464df Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 12 Jan 2025 21:46:04 -0500 Subject: [PATCH 44/51] We no longer support Intel icc version 19 or older. Clean up checks/flags. --- cmake/CMakeLists.txt | 19 ++++++++----------- 1 file changed, 8 insertions(+), 11 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 38431e3bb5..b823e40ff8 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -95,24 +95,21 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR}) ##################################################################### include(CheckIncludeFileCXX) -# set required compiler flags and compiler/CPU arch specific optimizations +# set required compiler flags, apply checks, and compiler/CPU arch specific optimizations if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") + # Intel classic compilers version 19 are broken and fail to compile the embedded fmtlib + if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 20.0) + message(ERROR "Intel classic compiler version ${CMAKE_CXX_COMPILER_VERSION} is too old") + endif() + if(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict") endif() - if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4) - set(CMAKE_TUNE_DEFAULT "/QxCOMMON-AVX512") - else() - set(CMAKE_TUNE_DEFAULT "/QxHost") - endif() + set(CMAKE_TUNE_DEFAULT "/QxHost") else() set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") - if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4) - set(CMAKE_TUNE_DEFAULT "-xCOMMON-AVX512") - else() - set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196") - endif() + set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196") endif() endif() From ec669676d0f35233ddca8df0c316b2a4f5cbf146 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jan 2025 16:11:14 -0500 Subject: [PATCH 45/51] remove unused variables --- src/LEPTON/fix_efield_lepton.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp index 76e4cd269c..05912382a3 100644 --- a/src/LEPTON/fix_efield_lepton.cpp +++ b/src/LEPTON/fix_efield_lepton.cpp @@ -230,7 +230,6 @@ void FixEfieldLepton::post_force(int vflag) double v[6], unwrap[3]; double xf, yf, zf, xb, yb, zb; double exf, eyf, ezf, exb, eyb, ezb; - double tx, ty, tz; double mu_norm, h_mu; if (atom->q_flag && atom->mu_flag) { From 8705a14b3572eafd146375d02b83802c5fd6a9f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jan 2025 16:18:24 -0500 Subject: [PATCH 46/51] create logs for example input --- examples/LEPTON/in.efield-lepton | 55 +++++---- .../LEPTON/log.13Jan25.efield-lepton.g++.1 | 115 ++++++++++++++++++ .../LEPTON/log.13Jan25.efield-lepton.g++.4 | 115 ++++++++++++++++++ 3 files changed, 258 insertions(+), 27 deletions(-) create mode 100644 examples/LEPTON/log.13Jan25.efield-lepton.g++.1 create mode 100644 examples/LEPTON/log.13Jan25.efield-lepton.g++.4 diff --git a/examples/LEPTON/in.efield-lepton b/examples/LEPTON/in.efield-lepton index 04ac5954ba..00ba8fa112 100644 --- a/examples/LEPTON/in.efield-lepton +++ b/examples/LEPTON/in.efield-lepton @@ -1,49 +1,50 @@ # Point dipoles in a 3d box with an external potential (ignoring dipolar interactions) -units lj -atom_style hybrid sphere dipole -dimension 3 -boundary s s s -region box block -2 2 -2 2 -2 2 +units lj +atom_style hybrid sphere dipole +dimension 3 +boundary s s s +region box block -2 2 -2 2 -2 2 -create_box 1 box -create_atoms 1 random 100 12345 NULL +create_box 1 box +create_atoms 1 random 100 12345 NULL # need both mass settings due to hybrid atom style -mass 1 1.0 -set group all mass 1.0 -set group all diameter 0.1 +mass 1 1.0 +set group all mass 1.0 +set group all diameter 0.1 -set group all dipole/random 98934 0.01 -pair_style none +set group all dipole/random 98934 0.01 +pair_style none +comm_modify cutoff 3.0 -velocity all create 0.0 87287 mom yes rot yes +velocity all create 0.0 87287 mom yes rot yes -fix 1 all nve/sphere update dipole +fix 1 all nve/sphere update dipole ############################################################################################################### ## Yukawa potential -#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 +#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 ## Gradually increasing uniform field -#variable E equal ramp(0,1) -#fix 2 all efield/lepton "-v_E*(x+y+z)" +#variable E equal ramp(0,1) +#fix 2 all efield/lepton "-v_E*(x+y+z)" ## Linear gradient field -fix 2 all efield/lepton "-1/6*x^3" step 1e-6 +fix 2 all efield/lepton "-1/6*x^3" step 1e-6 -fix_modify 2 energy yes +fix_modify 2 energy yes ############################################################################################################### -timestep 1e-3 +timestep 1e-3 -compute erot all erotate/sphere -variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot -thermo_style custom step temp ke c_erot pe v_etotal -thermo 500 -thermo_modify norm no +compute erot all erotate/sphere +variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot +thermo_style custom step temp ke c_erot pe v_etotal +thermo 500 +thermo_modify norm no -#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz +#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz -run 10000 +run 10000 diff --git a/examples/LEPTON/log.13Jan25.efield-lepton.g++.1 b/examples/LEPTON/log.13Jan25.efield-lepton.g++.1 new file mode 100644 index 0000000000..8954e045ab --- /dev/null +++ b/examples/LEPTON/log.13Jan25.efield-lepton.g++.1 @@ -0,0 +1,115 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified) + using 1 OpenMP thread(s) per MPI task +# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions) + +units lj +atom_style hybrid sphere dipole +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +dimension 3 +boundary s s s +region box block -2 2 -2 2 -2 2 + +create_box 1 box +Created orthogonal box = (-2 -2 -2) to (2 2 2) + 1 by 1 by 1 MPI processor grid +create_atoms 1 random 100 12345 NULL +Created 100 atoms + using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004) + create_atoms CPU = 0.000 seconds + +# need both mass settings due to hybrid atom style +mass 1 1.0 +set group all mass 1.0 +Setting atom values ... + 100 settings made for mass +set group all diameter 0.1 +Setting atom values ... + 100 settings made for diameter + +set group all dipole/random 98934 0.01 +Setting atom values ... + 100 settings made for dipole/random +pair_style none +comm_modify cutoff 3.0 + +velocity all create 0.0 87287 mom yes rot yes + +fix 1 all nve/sphere update dipole + +############################################################################################################### +## Yukawa potential +#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 + +## Gradually increasing uniform field +#variable E equal ramp(0,1) +#fix 2 all efield/lepton "-v_E*(x+y+z)" + +## Linear gradient field +fix 2 all efield/lepton "-1/6*x^3" step 1e-6 + +fix_modify 2 energy yes + +############################################################################################################### + +timestep 1e-3 + +compute erot all erotate/sphere +variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot +thermo_style custom step temp ke c_erot pe v_etotal +thermo 500 +thermo_modify norm no + +#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz + +run 10000 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442) +Per MPI rank memory allocation (min/avg/max) = 4.273 | 4.273 | 4.273 Mbytes + Step Temp KinEng c_erot PotEng v_etotal + 0 0 0 0 0.036419797 0.036419797 + 500 3.7159175e-06 0.00055181374 0.44262618 -0.40675701 0.036420985 + 1000 1.2808438e-05 0.0019020531 0.24499116 -0.21047295 0.036420259 + 1500 2.8343769e-05 0.0042090498 0.26504485 -0.2328336 0.036420307 + 2000 4.8796894e-05 0.0072463388 0.30953526 -0.28036098 0.036420618 + 2500 7.8933715e-05 0.011721657 0.2015076 -0.17680909 0.036420173 + 3000 0.00011381678 0.016901791 0.31002163 -0.29050294 0.036420476 + 3500 0.00015650339 0.023240753 0.27837968 -0.26520001 0.036420418 + 4000 0.00020429109 0.030337227 0.26201101 -0.25592795 0.036420289 + 4500 0.00026362339 0.039148074 0.29769952 -0.3004271 0.036420499 + 5000 0.00033328941 0.049493478 0.21642442 -0.22949776 0.036420131 + 5500 0.00040914224 0.060757622 0.28422322 -0.30856047 0.036420377 + 6000 0.00049425119 0.073396302 0.31767 -0.35464572 0.03642058 + 6500 0.00058508892 0.086885704 0.29079532 -0.34126075 0.036420276 + 7000 0.00069845073 0.10371993 0.25776048 -0.32506015 0.036420262 + 7500 0.0008215656 0.12200249 0.27033777 -0.35591972 0.036420539 + 8000 0.00095528125 0.14185927 0.33943527 -0.44487406 0.036420479 + 8500 0.0011052502 0.16412965 0.26727165 -0.39498109 0.036420218 + 9000 0.0012738298 0.18916373 0.31082058 -0.46356382 0.036420485 + 9500 0.001464197 0.21743325 0.25669856 -0.43771158 0.036420224 + 10000 0.0016627654 0.24692067 0.36273185 -0.57323194 0.036420578 +Loop time of 0.84714 on 1 procs for 10000 steps with 100 atoms + +Performance: 1019901.911 tau/day, 11804.420 timesteps/s, 1.180 Matom-step/s +62.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 9.21e-07 | 9.21e-07 | 9.21e-07 | 0.0 | 0.00 +Comm | 0.00094138 | 0.00094138 | 0.00094138 | 0.0 | 0.11 +Output | 0.0001983 | 0.0001983 | 0.0001983 | 0.0 | 0.02 +Modify | 0.84105 | 0.84105 | 0.84105 | 0.0 | 99.28 +Other | | 0.004946 | | | 0.58 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/LEPTON/log.13Jan25.efield-lepton.g++.4 b/examples/LEPTON/log.13Jan25.efield-lepton.g++.4 new file mode 100644 index 0000000000..44243006a9 --- /dev/null +++ b/examples/LEPTON/log.13Jan25.efield-lepton.g++.4 @@ -0,0 +1,115 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified) + using 1 OpenMP thread(s) per MPI task +# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions) + +units lj +atom_style hybrid sphere dipole +WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132) +dimension 3 +boundary s s s +region box block -2 2 -2 2 -2 2 + +create_box 1 box +Created orthogonal box = (-2 -2 -2) to (2 2 2) + 1 by 2 by 2 MPI processor grid +create_atoms 1 random 100 12345 NULL +Created 100 atoms + using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004) + create_atoms CPU = 0.000 seconds + +# need both mass settings due to hybrid atom style +mass 1 1.0 +set group all mass 1.0 +Setting atom values ... + 100 settings made for mass +set group all diameter 0.1 +Setting atom values ... + 100 settings made for diameter + +set group all dipole/random 98934 0.01 +Setting atom values ... + 100 settings made for dipole/random +pair_style none +comm_modify cutoff 3.0 + +velocity all create 0.0 87287 mom yes rot yes + +fix 1 all nve/sphere update dipole + +############################################################################################################### +## Yukawa potential +#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 + +## Gradually increasing uniform field +#variable E equal ramp(0,1) +#fix 2 all efield/lepton "-v_E*(x+y+z)" + +## Linear gradient field +fix 2 all efield/lepton "-1/6*x^3" step 1e-6 + +fix_modify 2 energy yes + +############################################################################################################### + +timestep 1e-3 + +compute erot all erotate/sphere +variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot +thermo_style custom step temp ke c_erot pe v_etotal +thermo 500 +thermo_modify norm no + +#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz + +run 10000 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442) +Per MPI rank memory allocation (min/avg/max) = 4.289 | 4.289 | 4.289 Mbytes + Step Temp KinEng c_erot PotEng v_etotal + 0 0 0 0 0.036419797 0.036419797 + 500 3.7159175e-06 0.00055181374 0.44262618 -0.40675701 0.036420985 + 1000 1.2808438e-05 0.0019020531 0.24499116 -0.21047295 0.036420259 + 1500 2.8343769e-05 0.0042090498 0.26504485 -0.2328336 0.036420307 + 2000 4.8796894e-05 0.0072463388 0.30953526 -0.28036098 0.036420618 + 2500 7.8933715e-05 0.011721657 0.2015076 -0.17680909 0.036420173 + 3000 0.00011381678 0.016901791 0.31002163 -0.29050294 0.036420476 + 3500 0.00015650339 0.023240753 0.27837968 -0.26520001 0.036420418 + 4000 0.00020429109 0.030337227 0.26201101 -0.25592795 0.036420289 + 4500 0.00026362339 0.039148074 0.29769952 -0.3004271 0.036420499 + 5000 0.00033328941 0.049493478 0.21642442 -0.22949776 0.036420131 + 5500 0.00040914224 0.060757622 0.28422322 -0.30856047 0.036420377 + 6000 0.00049425119 0.073396302 0.31767 -0.35464572 0.03642058 + 6500 0.00058508892 0.086885704 0.29079532 -0.34126075 0.036420276 + 7000 0.00069845073 0.10371993 0.25776048 -0.32506015 0.036420262 + 7500 0.0008215656 0.12200249 0.27033777 -0.35591972 0.036420539 + 8000 0.00095528125 0.14185927 0.33943527 -0.44487406 0.036420479 + 8500 0.0011052502 0.16412965 0.26727165 -0.39498109 0.036420218 + 9000 0.0012738298 0.18916373 0.31082058 -0.46356382 0.036420485 + 9500 0.001464197 0.21743325 0.25669856 -0.43771158 0.036420224 + 10000 0.0016627654 0.24692067 0.36273185 -0.57323194 0.036420578 +Loop time of 0.985035 on 4 procs for 10000 steps with 100 atoms + +Performance: 877125.838 tau/day, 10151.919 timesteps/s, 1.015 Matom-step/s +67.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 7.22e-07 | 8.9125e-07 | 1.031e-06 | 0.0 | 0.00 +Comm | 0.09818 | 0.1024 | 0.10798 | 1.1 | 10.40 +Output | 0.00021634 | 0.00028668 | 0.00044312 | 0.0 | 0.03 +Modify | 0.773 | 0.81845 | 0.84055 | 3.0 | 83.09 +Other | | 0.06389 | | | 6.49 + +Nlocal: 25 ave 30 max 23 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 75 ave 77 max 70 min +Histogram: 1 0 0 0 0 0 0 0 1 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 5 +Dangerous builds = 0 +Total wall time: 0:00:00 From 55a3b28f7de2902982c5163815d83b7c17e73734 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Jan 2025 16:18:46 -0500 Subject: [PATCH 47/51] replace CR-LF with LF --- doc/src/fix_efield_lepton.rst | 286 +++++++++++++++---------------- examples/LEPTON/in.efield-lepton | 100 +++++------ 2 files changed, 193 insertions(+), 193 deletions(-) diff --git a/doc/src/fix_efield_lepton.rst b/doc/src/fix_efield_lepton.rst index 607a2ec8c5..5deec4a15e 100644 --- a/doc/src/fix_efield_lepton.rst +++ b/doc/src/fix_efield_lepton.rst @@ -1,143 +1,143 @@ -.. index:: fix efield/lepton - -fix efield/lepton command -========================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix ID group-ID efield/lepton V ... - -* ID, group-ID are documented in the :doc:`fix ` command -* style = *efield/lepton* -* V = electric potential (electric field * distance units) -* V must be a Lepton expression (see below) -* zero or more keyword/value pairs may be appended to args -* keyword = *region* or *step* - - .. parsed-literal:: - - *region* value = region-ID - region-ID = ID of region atoms must be in to have effect - *step* value = h - h = step size for numerical differentiation (distance units) - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix ex all efield/lepton "-E*x; E=1" - fix dexx all efield/lepton "-0.5*x^2" step 1 - fix yukawa all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" step 1e-6 - fix infp all efield/lepton "-abs(x)" step 1 - - variable th equal 2*PI*ramp(0,1) - fix erot all efield/lepton "-(x*cos(v_th)+y*sin(v_th))" - -Description -""""""""""" - -.. versionadded:: TBD - -Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, -and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, -where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`) -due to this potential when the :doc:`fix_modify energy yes ` command is specified (see below). - -.. note:: - - This command should be used instead of :doc:`fix efield ` if you want to impose a non-uniform electric field on a system with dipoles - since the latter does not include the dipole force term. If you only have charges or if the electric field gradient is negligible, - :doc:`fix efield ` should be used since it is faster. - -The `Lepton library `_, that the *efield/lepton* fix style interfaces with, evaluates -the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation -of :math:`V` and :math:`\vec{E}`, while the gradient force is computed using a central difference scheme - -.. math:: - - \vec{F} = \frac{|\vec{p}|}{2h} \left[ \vec{E}(\vec{x} + h \hat{p}) - \vec{E}(\vec{x} - h \hat{p}) \right] . - -The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS -recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must -be a function of only :math:`x, y, z`, which refer to the current *unwrapped* coordinates of the atoms to ensure continuity. -Special care must be taken when using this fix with periodic boundary conditions or box-changing commands. - ----------- - -.. include:: lepton_expression.rst - ----------- - -If the *region* keyword is used, the atom must also be in the specified -geometric :doc:`region ` in order to be affected by the potential. - -The *step* keyword is required when :doc:`atom_style dipole ` is used and the electric field is non-uniform. - ----------- - -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -No information about this fix is written to :doc:`binary restart files -`. - -The :doc:`fix_modify ` *energy* option is supported by this -fix to add the potential energy defined above to the global potential energy -of the system as part of :doc:`thermodynamic output `. -The default setting for this fix is :doc:`fix_modify energy no `. - -The :doc:`fix_modify ` *virial* option is supported by this -fix to add the contribution due to the added ***forces*** on charges and dipoles -to both the global pressure and per-atom stress of the system via the -:doc:`compute pressure ` and :doc:`compute stress/atom -` commands. The former can be accessed by -:doc:`thermodynamic output `. The default setting for -this fix is :doc:`fix_modify virial no `. - -The :doc:`fix_modify ` *respa* option is supported by this -fix. This allows to set at which level of the :doc:`r-RESPA ` -integrator the fix adding its forces. Default is the outermost level. - -This fix computes a global scalar and a global 3-vector of forces, -which can be accessed by various :doc:`output commands `. -The scalar is the potential energy discussed above. -The vector is the total force added to the group of atoms. -The scalar and vector values calculated by this fix are "extensive". - -This fix cannot be used with the *start/stop* keywords of -the :doc:`run ` command. - -The forces due to this fix are imposed during an energy minimization, -invoked by the :doc:`minimize ` command. You should not -specify force components with a variable that has time-dependence for -use with a minimizer, since the minimizer increments the timestep as -the iteration count during the minimization. - -.. note:: - - If you want the electric potential energy to be included in the - total potential energy of the system (the quantity being minimized), - you MUST enable the :doc:`fix_modify ` *energy* option for this fix. - ----------- - -Restrictions -"""""""""""" - -Fix style *efield/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package. -See the :doc:`Build package ` page for more info. - - -Related commands -"""""""""""""""" - -:doc:`fix efield ` - -Default -""""""" - -none +.. index:: fix efield/lepton + +fix efield/lepton command +========================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID efield/lepton V ... + +* ID, group-ID are documented in the :doc:`fix ` command +* style = *efield/lepton* +* V = electric potential (electric field * distance units) +* V must be a Lepton expression (see below) +* zero or more keyword/value pairs may be appended to args +* keyword = *region* or *step* + + .. parsed-literal:: + + *region* value = region-ID + region-ID = ID of region atoms must be in to have effect + *step* value = h + h = step size for numerical differentiation (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix ex all efield/lepton "-E*x; E=1" + fix dexx all efield/lepton "-0.5*x^2" step 1 + fix yukawa all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A=1; B=1" step 1e-6 + fix infp all efield/lepton "-abs(x)" step 1 + + variable th equal 2*PI*ramp(0,1) + fix erot all efield/lepton "-(x*cos(v_th)+y*sin(v_th))" + +Description +""""""""""" + +.. versionadded:: TBD + +Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, +and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, +where :math:`\vec{E} = - \nabla V`. The fix also evaluates the electrostatic energy (:math:`U_{q} = q V` and :math:`U_{p} = - \vec{p} \cdot \vec{E}`) +due to this potential when the :doc:`fix_modify energy yes ` command is specified (see below). + +.. note:: + + This command should be used instead of :doc:`fix efield ` if you want to impose a non-uniform electric field on a system with dipoles + since the latter does not include the dipole force term. If you only have charges or if the electric field gradient is negligible, + :doc:`fix efield ` should be used since it is faster. + +The `Lepton library `_, that the *efield/lepton* fix style interfaces with, evaluates +the expression string at run time to compute the energy, forces, and torques. It creates an analytical representation +of :math:`V` and :math:`\vec{E}`, while the gradient force is computed using a central difference scheme + +.. math:: + + \vec{F} = \frac{|\vec{p}|}{2h} \left[ \vec{E}(\vec{x} + h \hat{p}) - \vec{E}(\vec{x} - h \hat{p}) \right] . + +The Lepton expression must be either enclosed in quotes or must not contain any whitespace so that LAMMPS +recognizes it as a single keyword. More on valid Lepton expressions below. The final Lepton expression must +be a function of only :math:`x, y, z`, which refer to the current *unwrapped* coordinates of the atoms to ensure continuity. +Special care must be taken when using this fix with periodic boundary conditions or box-changing commands. + +---------- + +.. include:: lepton_expression.rst + +---------- + +If the *region* keyword is used, the atom must also be in the specified +geometric :doc:`region ` in order to be affected by the potential. + +The *step* keyword is required when :doc:`atom_style dipole ` is used and the electric field is non-uniform. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. + +The :doc:`fix_modify ` *energy* option is supported by this +fix to add the potential energy defined above to the global potential energy +of the system as part of :doc:`thermodynamic output `. +The default setting for this fix is :doc:`fix_modify energy no `. + +The :doc:`fix_modify ` *virial* option is supported by this +fix to add the contribution due to the added ***forces*** on charges and dipoles +to both the global pressure and per-atom stress of the system via the +:doc:`compute pressure ` and :doc:`compute stress/atom +` commands. The former can be accessed by +:doc:`thermodynamic output `. The default setting for +this fix is :doc:`fix_modify virial no `. + +The :doc:`fix_modify ` *respa* option is supported by this +fix. This allows to set at which level of the :doc:`r-RESPA ` +integrator the fix adding its forces. Default is the outermost level. + +This fix computes a global scalar and a global 3-vector of forces, +which can be accessed by various :doc:`output commands `. +The scalar is the potential energy discussed above. +The vector is the total force added to the group of atoms. +The scalar and vector values calculated by this fix are "extensive". + +This fix cannot be used with the *start/stop* keywords of +the :doc:`run ` command. + +The forces due to this fix are imposed during an energy minimization, +invoked by the :doc:`minimize ` command. You should not +specify force components with a variable that has time-dependence for +use with a minimizer, since the minimizer increments the timestep as +the iteration count during the minimization. + +.. note:: + + If you want the electric potential energy to be included in the + total potential energy of the system (the quantity being minimized), + you MUST enable the :doc:`fix_modify ` *energy* option for this fix. + +---------- + +Restrictions +"""""""""""" + +Fix style *efield/lepton* is part of the LEPTON package. It is only enabled if LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. + + +Related commands +"""""""""""""""" + +:doc:`fix efield ` + +Default +""""""" + +none diff --git a/examples/LEPTON/in.efield-lepton b/examples/LEPTON/in.efield-lepton index 00ba8fa112..176eb3ca63 100644 --- a/examples/LEPTON/in.efield-lepton +++ b/examples/LEPTON/in.efield-lepton @@ -1,50 +1,50 @@ -# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions) - -units lj -atom_style hybrid sphere dipole -dimension 3 -boundary s s s -region box block -2 2 -2 2 -2 2 - -create_box 1 box -create_atoms 1 random 100 12345 NULL - -# need both mass settings due to hybrid atom style -mass 1 1.0 -set group all mass 1.0 -set group all diameter 0.1 - -set group all dipole/random 98934 0.01 -pair_style none -comm_modify cutoff 3.0 - -velocity all create 0.0 87287 mom yes rot yes - -fix 1 all nve/sphere update dipole - -############################################################################################################### -## Yukawa potential -#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 - -## Gradually increasing uniform field -#variable E equal ramp(0,1) -#fix 2 all efield/lepton "-v_E*(x+y+z)" - -## Linear gradient field -fix 2 all efield/lepton "-1/6*x^3" step 1e-6 - -fix_modify 2 energy yes - -############################################################################################################### - -timestep 1e-3 - -compute erot all erotate/sphere -variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot -thermo_style custom step temp ke c_erot pe v_etotal -thermo 500 -thermo_modify norm no - -#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz - -run 10000 +# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions) + +units lj +atom_style hybrid sphere dipole +dimension 3 +boundary s s s +region box block -2 2 -2 2 -2 2 + +create_box 1 box +create_atoms 1 random 100 12345 NULL + +# need both mass settings due to hybrid atom style +mass 1 1.0 +set group all mass 1.0 +set group all diameter 0.1 + +set group all dipole/random 98934 0.01 +pair_style none +comm_modify cutoff 3.0 + +velocity all create 0.0 87287 mom yes rot yes + +fix 1 all nve/sphere update dipole + +############################################################################################################### +## Yukawa potential +#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8 + +## Gradually increasing uniform field +#variable E equal ramp(0,1) +#fix 2 all efield/lepton "-v_E*(x+y+z)" + +## Linear gradient field +fix 2 all efield/lepton "-1/6*x^3" step 1e-6 + +fix_modify 2 energy yes + +############################################################################################################### + +timestep 1e-3 + +compute erot all erotate/sphere +variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot +thermo_style custom step temp ke c_erot pe v_etotal +thermo 500 +thermo_modify norm no + +#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz + +run 10000 From 7b9f7be485d1a9f88d02f650a7fe1c3e39475f99 Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Tue, 14 Jan 2025 14:47:33 +1000 Subject: [PATCH 48/51] replace vecs with arrays since size known at compile-time; make phi and dphi flagging uniform --- src/LEPTON/fix_efield_lepton.cpp | 37 ++++++++++++++++---------------- 1 file changed, 18 insertions(+), 19 deletions(-) diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp index 05912382a3..d9db398763 100644 --- a/src/LEPTON/fix_efield_lepton.cpp +++ b/src/LEPTON/fix_efield_lepton.cpp @@ -179,37 +179,36 @@ void FixEfieldLepton::post_force(int vflag) auto dphi_x = parsed.differentiate("x").createCompiledExpression(); auto dphi_y = parsed.differentiate("y").createCompiledExpression(); auto dphi_z = parsed.differentiate("z").createCompiledExpression(); - std::vector dphis = {&dphi_x, &dphi_y, &dphi_z}; + std::array dphis = {&dphi_x, &dphi_y, &dphi_z}; // check if reference to x, y, z exist - const std::array variableNames = {"x", "y", "z"}; - std::array phi_has_ref = {true, true, true}; + const char* DIM_NAMES[] = {"x", "y", "z"}; + std::array phi_has_ref{}; // zero-init if (atom->q_flag){ phi = parsed.createCompiledExpression(); for (size_t i = 0; i < 3; i++) { try { - phi.getVariableReference(variableNames[i]); - } - catch (Lepton::Exception &) { - phi_has_ref[i] = false; - } - } - } - std::vector> dphis_has_ref; - bool e_uniform = true; - for (auto &dphi : dphis) { - dphis_has_ref.push_back({false, false, false}); - for (size_t i = 0; i < 3; i++) { - try { - (*dphi).getVariableReference(variableNames[i]); - dphis_has_ref.back()[i] = true; - e_uniform = false; + phi.getVariableReference(DIM_NAMES[i]); + phi_has_ref[i] = true; } catch (Lepton::Exception &) { // do nothing } } } + std::array, 3> dphis_has_ref{}; + bool e_uniform = true; + for (size_t j = 0; j < 3; j++) + for (size_t i = 0; i < 3; i++) { + try { + (*dphis[j]).getVariableReference(DIM_NAMES[i]); + dphis_has_ref[j][i] = true; + e_uniform = false; + } + catch (Lepton::Exception &) { + // do nothing + } + } if (!e_uniform && atom->mu_flag && h < 0) { error->all(FLERR, "Fix {} requires keyword `step' for dipoles in a non-uniform electric field", style); } From 1f7533029be546591b05d79c3a2cfc7d310fdc66 Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Tue, 14 Jan 2025 22:08:16 +1000 Subject: [PATCH 49/51] deduplicate force and torque calculations --- src/LEPTON/fix_efield_lepton.cpp | 267 +++++++++---------------------- 1 file changed, 74 insertions(+), 193 deletions(-) diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp index d9db398763..8ed2748070 100644 --- a/src/LEPTON/fix_efield_lepton.cpp +++ b/src/LEPTON/fix_efield_lepton.cpp @@ -231,38 +231,42 @@ void FixEfieldLepton::post_force(int vflag) double exf, eyf, ezf, exb, eyb, ezb; double mu_norm, h_mu; - if (atom->q_flag && atom->mu_flag) { - double *q = atom->q; - double **mu = atom->mu; - double **t = atom->torque; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - domain->unmap(x[i], image[i], unwrap); + double *q = atom->q; + double **mu = atom->mu; + double **t = atom->torque; - // evaluate e-field, used by q and mu - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; - } - ex = -dphi_x.evaluate(); - ey = -dphi_y.evaluate(); - ez = -dphi_z.evaluate(); + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; + fx = fy = fz = 0.0; + domain->unmap(x[i], image[i], unwrap); - if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; - if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; - if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; + // evaluate e-field, used by q and mu + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + } + ex = -dphi_x.evaluate(); + ey = -dphi_y.evaluate(); + ez = -dphi_z.evaluate(); - // charges - // force = q E + // charges + // force = q E + if (atom->q_flag) { fx = qe2f * q[i] * ex; fy = qe2f * q[i] * ey; fz = qe2f * q[i] * ez; // potential energy = q phi + + if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; + if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; + if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; fsum[0] += qe2f * q[i] * phi.evaluate(); + } - // dipoles + if (atom->mu_flag) { + // dipoles mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); if (mu_norm > EPSILON) { // torque = mu cross E @@ -271,182 +275,59 @@ void FixEfieldLepton::post_force(int vflag) t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); // potential energy = - mu dot E fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - - // force = (mu dot D) E + + // force = (mu dot D) E for non-uniform E // using central difference method - h_mu = h / mu_norm; - - xf = unwrap[0] + h_mu * mu[i][0]; - yf = unwrap[1] + h_mu * mu[i][1]; - zf = unwrap[2] + h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; + if (!e_uniform) { + h_mu = h / mu_norm; + + xf = unwrap[0] + h_mu * mu[i][0]; + yf = unwrap[1] + h_mu * mu[i][1]; + zf = unwrap[2] + h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; + } + exf = -dphi_x.evaluate(); + eyf = -dphi_y.evaluate(); + ezf = -dphi_z.evaluate(); + + xb = unwrap[0] - h_mu * mu[i][0]; + yb = unwrap[1] - h_mu * mu[i][1]; + zb = unwrap[2] - h_mu * mu[i][2]; + for (size_t j = 0; j < 3; j++) { + if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; + if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; + if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; + } + exb = -dphi_x.evaluate(); + eyb = -dphi_y.evaluate(); + ezb = -dphi_z.evaluate(); + + fx += qe2f * (exf - exb) / 2.0 / h_mu; + fy += qe2f * (eyf - eyb) / 2.0 / h_mu; + fz += qe2f * (ezf - ezb) / 2.0 / h_mu; } - exf = -dphi_x.evaluate(); - eyf = -dphi_y.evaluate(); - ezf = -dphi_z.evaluate(); - - xb = unwrap[0] - h_mu * mu[i][0]; - yb = unwrap[1] - h_mu * mu[i][1]; - zb = unwrap[2] - h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; - } - exb = -dphi_x.evaluate(); - eyb = -dphi_y.evaluate(); - ezb = -dphi_z.evaluate(); - - fx += qe2f * (exf - exb) / 2.0 / h_mu; - fy += qe2f * (eyf - eyb) / 2.0 / h_mu; - fz += qe2f * (ezf - ezb) / 2.0 / h_mu; - } - - f[i][0] += fx; - f[i][1] += fy; - f[i][2] += fz; - - fsum[1] += fx; - fsum[2] += fy; - fsum[3] += fz; - - if (evflag) { - v[0] = fx * unwrap[0]; - v[1] = fy * unwrap[1]; - v[2] = fz * unwrap[2]; - v[3] = fx * unwrap[1]; - v[4] = fx * unwrap[2]; - v[5] = fy * unwrap[2]; - v_tally(i, v); - } + } } - } - } else if (atom->q_flag && !atom->mu_flag) { - double *q = atom->q; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - domain->unmap(x[i], image[i], unwrap); - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; - } - ex = -dphi_x.evaluate(); - ey = -dphi_y.evaluate(); - ez = -dphi_z.evaluate(); + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; - if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; - if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; - if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; + fsum[1] += fx; + fsum[2] += fy; + fsum[3] += fz; - // force = q E - fx = qe2f * q[i] * ex; - fy = qe2f * q[i] * ey; - fz = qe2f * q[i] * ez; - // potential energy = q phi - fsum[0] += qe2f * q[i] * phi.evaluate(); - - f[i][0] += fx; - f[i][1] += fy; - f[i][2] += fz; - - fsum[1] += fx; - fsum[2] += fy; - fsum[3] += fz; - - if (evflag) { - v[0] = fx * unwrap[0]; - v[1] = fy * unwrap[1]; - v[2] = fz * unwrap[2]; - v[3] = fx * unwrap[1]; - v[4] = fx * unwrap[2]; - v[5] = fy * unwrap[2]; - v_tally(i, v); - } - } - } - } else if (!atom->q_flag && atom->mu_flag) { - double **mu = atom->mu; - double **t = atom->torque; - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue; - - mu_norm = sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); - if (mu_norm > EPSILON) continue; - - domain->unmap(x[i], image[i], unwrap); - - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; - } - ex = -dphi_x.evaluate(); - ey = -dphi_y.evaluate(); - ez = -dphi_z.evaluate(); - - // torque = mu cross E - t[i][0] += mue2e * (ez * mu[i][1] - ey * mu[i][2]); - t[i][1] += mue2e * (ex * mu[i][2] - ez * mu[i][0]); - t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); - // potential energy = - mu dot E - fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - - // force = (mu dot D) E - // using central difference method - h_mu = h / sqrt(mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2]); - - xf = unwrap[0] + h_mu * mu[i][0]; - yf = unwrap[1] + h_mu * mu[i][1]; - zf = unwrap[2] + h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; - } - exf = -dphi_x.evaluate(); - eyf = -dphi_y.evaluate(); - ezf = -dphi_z.evaluate(); - - xb = unwrap[0] - h_mu * mu[i][0]; - yb = unwrap[1] - h_mu * mu[i][1]; - zb = unwrap[2] - h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; - } - exb = -dphi_x.evaluate(); - eyb = -dphi_y.evaluate(); - ezb = -dphi_z.evaluate(); - - fx = qe2f * (exf - exb) / 2.0 / h_mu; - fy = qe2f * (eyf - eyb) / 2.0 / h_mu; - fz = qe2f * (ezf - ezb) / 2.0 / h_mu; - - f[i][0] += fx; - f[i][1] += fy; - f[i][2] += fz; - - fsum[1] += fx; - fsum[2] += fy; - fsum[3] += fz; - - if (evflag) { - v[0] = fx * unwrap[0]; - v[1] = fy * unwrap[1]; - v[2] = fz * unwrap[2]; - v[3] = fx * unwrap[1]; - v[4] = fx * unwrap[2]; - v[5] = fy * unwrap[2]; - v_tally(i, v); - } + if (evflag) { + v[0] = fx * unwrap[0]; + v[1] = fy * unwrap[1]; + v[2] = fz * unwrap[2]; + v[3] = fx * unwrap[1]; + v[4] = fx * unwrap[2]; + v[5] = fy * unwrap[2]; + v_tally(i, v); } } } From 276b8d9c93967569e2085cee8edb57f957abf476 Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Tue, 14 Jan 2025 22:31:42 +1000 Subject: [PATCH 50/51] streamline Lepton variable update process with ptr-vectors --- src/LEPTON/fix_efield_lepton.cpp | 75 ++++++++++++++++---------------- 1 file changed, 37 insertions(+), 38 deletions(-) diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp index 8ed2748070..7bc2e433ed 100644 --- a/src/LEPTON/fix_efield_lepton.cpp +++ b/src/LEPTON/fix_efield_lepton.cpp @@ -181,28 +181,29 @@ void FixEfieldLepton::post_force(int vflag) auto dphi_z = parsed.differentiate("z").createCompiledExpression(); std::array dphis = {&dphi_x, &dphi_y, &dphi_z}; - // check if reference to x, y, z exist + // array of vectors of ptrs to Lepton variable references + std::array, 3> var_ref_ptrs{}; + + // fill ptr-vectors with Lepton refs as needed const char* DIM_NAMES[] = {"x", "y", "z"}; - std::array phi_has_ref{}; // zero-init if (atom->q_flag){ phi = parsed.createCompiledExpression(); - for (size_t i = 0; i < 3; i++) { + for (size_t d = 0; d < 3; d++) { try { - phi.getVariableReference(DIM_NAMES[i]); - phi_has_ref[i] = true; - } - catch (Lepton::Exception &) { + double *ptr = &(phi.getVariableReference(DIM_NAMES[d])); + var_ref_ptrs[d].push_back(ptr); + } catch (Lepton::Exception &) { // do nothing } } } - std::array, 3> dphis_has_ref{}; + bool e_uniform = true; for (size_t j = 0; j < 3; j++) - for (size_t i = 0; i < 3; i++) { + for (size_t d = 0; d < 3; d++) { try { - (*dphis[j]).getVariableReference(DIM_NAMES[i]); - dphis_has_ref[j][i] = true; + double *ptr = &((*dphis[j]).getVariableReference(DIM_NAMES[d])); + var_ref_ptrs[d].push_back(ptr); e_uniform = false; } catch (Lepton::Exception &) { @@ -226,7 +227,7 @@ void FixEfieldLepton::post_force(int vflag) double ex, ey, ez; double fx, fy, fz; - double v[6], unwrap[3]; + double v[6], unwrap[3], dstep[3]; double xf, yf, zf, xb, yb, zb; double exf, eyf, ezf, exb, eyb, ezb; double mu_norm, h_mu; @@ -241,12 +242,14 @@ void FixEfieldLepton::post_force(int vflag) fx = fy = fz = 0.0; domain->unmap(x[i], image[i], unwrap); - // evaluate e-field, used by q and mu - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = unwrap[0]; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = unwrap[1]; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = unwrap[2]; + // put unwrapped coords into Lepton variable refs + for (size_t d = 0; d < 3; d++) { + for (auto & var_ref_ptr : var_ref_ptrs[d]) { + *var_ref_ptr = unwrap[d]; + } } + + // evaluate e-field, used by q and mu ex = -dphi_x.evaluate(); ey = -dphi_y.evaluate(); ez = -dphi_z.evaluate(); @@ -258,10 +261,6 @@ void FixEfieldLepton::post_force(int vflag) fy = qe2f * q[i] * ey; fz = qe2f * q[i] * ez; // potential energy = q phi - - if (phi_has_ref[0]) phi.getVariableReference("x") = unwrap[0]; - if (phi_has_ref[1]) phi.getVariableReference("y") = unwrap[1]; - if (phi_has_ref[2]) phi.getVariableReference("z") = unwrap[2]; fsum[0] += qe2f * q[i] * phi.evaluate(); } @@ -280,27 +279,27 @@ void FixEfieldLepton::post_force(int vflag) // using central difference method if (!e_uniform) { h_mu = h / mu_norm; - - xf = unwrap[0] + h_mu * mu[i][0]; - yf = unwrap[1] + h_mu * mu[i][1]; - zf = unwrap[2] + h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xf; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yf; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zf; + dstep[0] = h_mu * mu[i][0]; + dstep[1] = h_mu * mu[i][1]; + dstep[2] = h_mu * mu[i][2]; + + // one step forwards, two steps back ;) + for (size_t d = 0; d < 3; d++) { + for (auto & var_ref_ptr : var_ref_ptrs[d]) { + *var_ref_ptr += dstep[d]; + } } - exf = -dphi_x.evaluate(); + + exf = -dphi_x.evaluate(); eyf = -dphi_y.evaluate(); ezf = -dphi_z.evaluate(); - - xb = unwrap[0] - h_mu * mu[i][0]; - yb = unwrap[1] - h_mu * mu[i][1]; - zb = unwrap[2] - h_mu * mu[i][2]; - for (size_t j = 0; j < 3; j++) { - if (dphis_has_ref[j][0]) (*dphis[j]).getVariableReference("x") = xb; - if (dphis_has_ref[j][1]) (*dphis[j]).getVariableReference("y") = yb; - if (dphis_has_ref[j][2]) (*dphis[j]).getVariableReference("z") = zb; + + for (size_t d = 0; d < 3; d++) { + for (auto & var_ref_ptr : var_ref_ptrs[d]) { + *var_ref_ptr -= 2*dstep[d]; + } } + exb = -dphi_x.evaluate(); eyb = -dphi_y.evaluate(); ezb = -dphi_z.evaluate(); From b27aa31baa859aa47e9499144b2eaeb0846385d4 Mon Sep 17 00:00:00 2001 From: Shern Tee Date: Tue, 14 Jan 2025 22:35:56 +1000 Subject: [PATCH 51/51] fix whitespace --- src/LEPTON/fix_efield_lepton.cpp | 34 ++++++++++++++++---------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/src/LEPTON/fix_efield_lepton.cpp b/src/LEPTON/fix_efield_lepton.cpp index 7bc2e433ed..a055c2b15a 100644 --- a/src/LEPTON/fix_efield_lepton.cpp +++ b/src/LEPTON/fix_efield_lepton.cpp @@ -183,7 +183,7 @@ void FixEfieldLepton::post_force(int vflag) // array of vectors of ptrs to Lepton variable references std::array, 3> var_ref_ptrs{}; - + // fill ptr-vectors with Lepton refs as needed const char* DIM_NAMES[] = {"x", "y", "z"}; if (atom->q_flag){ @@ -197,7 +197,7 @@ void FixEfieldLepton::post_force(int vflag) } } } - + bool e_uniform = true; for (size_t j = 0; j < 3; j++) for (size_t d = 0; d < 3; d++) { @@ -274,41 +274,41 @@ void FixEfieldLepton::post_force(int vflag) t[i][2] += mue2e * (ey * mu[i][0] - ex * mu[i][1]); // potential energy = - mu dot E fsum[0] -= mue2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez); - + // force = (mu dot D) E for non-uniform E // using central difference method - if (!e_uniform) { + if (!e_uniform) { h_mu = h / mu_norm; - dstep[0] = h_mu * mu[i][0]; - dstep[1] = h_mu * mu[i][1]; - dstep[2] = h_mu * mu[i][2]; - - // one step forwards, two steps back ;) - for (size_t d = 0; d < 3; d++) { + dstep[0] = h_mu * mu[i][0]; + dstep[1] = h_mu * mu[i][1]; + dstep[2] = h_mu * mu[i][2]; + + // one step forwards, two steps back ;) + for (size_t d = 0; d < 3; d++) { for (auto & var_ref_ptr : var_ref_ptrs[d]) { *var_ref_ptr += dstep[d]; } } - - exf = -dphi_x.evaluate(); + + exf = -dphi_x.evaluate(); eyf = -dphi_y.evaluate(); ezf = -dphi_z.evaluate(); - - for (size_t d = 0; d < 3; d++) { + + for (size_t d = 0; d < 3; d++) { for (auto & var_ref_ptr : var_ref_ptrs[d]) { *var_ref_ptr -= 2*dstep[d]; } } - + exb = -dphi_x.evaluate(); eyb = -dphi_y.evaluate(); ezb = -dphi_z.evaluate(); - + fx += qe2f * (exf - exb) / 2.0 / h_mu; fy += qe2f * (eyf - eyb) / 2.0 / h_mu; fz += qe2f * (ezf - ezb) / 2.0 / h_mu; } - } + } } f[i][0] += fx;