118 lines
3.6 KiB
C++
118 lines
3.6 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "kspace_zero2.h"
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#include "atom.h"
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#include "comm.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "pair.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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KSpaceZero2::KSpaceZero2(LAMMPS *lmp) : KSpace(lmp)
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{
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ewaldflag = 1;
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pppmflag = 1;
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msmflag = 1;
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dispersionflag = 1;
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tip4pflag = 1;
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dipoleflag = 1;
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spinflag = 1;
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}
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KSpaceZero2::~KSpaceZero2()
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{
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fprintf(stderr, "In destructor for KSpace zero2. This = %p\n", this);
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}
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/* ---------------------------------------------------------------------- */
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void KSpaceZero2::settings(int narg, char **arg)
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{
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if (narg != 1) error->all(FLERR, "Illegal kspace_style {} command", force->kspace_style);
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accuracy_relative = fabs(utils::numeric(FLERR, arg[0], false, lmp));
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if (accuracy_relative > 1.0)
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error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", accuracy_relative,
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force->kspace_style);
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if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal kspace_style command");
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}
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/* ---------------------------------------------------------------------- */
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void KSpaceZero2::init()
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{
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if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace initialization ...\n");
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// error checks
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if (force->pair == nullptr) error->all(FLERR, "KSpace solver requires a pair style");
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if (!atom->q_flag) error->all(FLERR, "KSpace style zero2 requires atom attribute q");
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// compute two charge force
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two_charge();
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int itmp;
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auto p_cutoff = (double *) force->pair->extract("cut_coul", itmp);
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if (p_cutoff == nullptr) error->all(FLERR, "KSpace style is incompatible with Pair style");
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double cutoff = *p_cutoff;
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qsum_qsq();
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accuracy = accuracy_relative * two_charge_force;
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// make initial g_ewald estimate
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// based on desired accuracy and real space cutoff
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// fluid-occupied volume used to estimate real-space error
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// zprd used rather than zprd_slab
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if (!gewaldflag) {
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if (accuracy <= 0.0) error->all(FLERR, "KSpace accuracy must be > 0");
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if (q2 == 0.0) error->all(FLERR, "Must use 'kspace_modify gewald' for uncharged system");
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g_ewald = accuracy * sqrt(atom->natoms * cutoff * domain->xprd * domain->yprd * domain->zprd) /
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(2.0 * q2);
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if (g_ewald >= 1.0)
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g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff;
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else
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g_ewald = sqrt(-log(g_ewald)) / cutoff;
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}
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if (comm->me == 0) std::string mesg = fmt::format(" G vector (1/distance) = {:.8g}\n", g_ewald);
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}
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/* ---------------------------------------------------------------------- */
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void KSpaceZero2::setup()
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{
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if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace setup\n");
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}
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/* ---------------------------------------------------------------------- */
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void KSpaceZero2::compute(int eflag, int vflag)
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{
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ev_init(eflag, vflag);
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}
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