From 335069f1cae6ad3f16382171954ce75a9431e076 Mon Sep 17 00:00:00 2001 From: soniasalomoni Date: Tue, 10 Dec 2024 17:25:39 +0100 Subject: [PATCH] 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, 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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, 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, 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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: ! 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