304 lines
9.7 KiB
C++
304 lines
9.7 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 "pair_lepton_coul.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "force.h"
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#include "memory.h"
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#include "neigh_list.h"
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#include "neighbor.h"
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#include "update.h"
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#include "Lepton.h"
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#include "lepton_utils.h"
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#include <array>
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#include <cmath>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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void PairLeptonCoul::compute(int eflag, int vflag)
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{
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ev_init(eflag, vflag);
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if (evflag) {
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if (eflag) {
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if (force->newton_pair)
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eval<1, 1, 1>();
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else
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eval<1, 1, 0>();
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} else {
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if (force->newton_pair)
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eval<1, 0, 1>();
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else
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eval<1, 0, 0>();
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}
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} else {
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if (force->newton_pair)
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eval<0, 0, 1>();
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else
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eval<0, 0, 0>();
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}
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if (vflag_fdotr) virial_fdotr_compute();
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}
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/* ---------------------------------------------------------------------- */
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template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairLeptonCoul::eval()
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{
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const double *const *const x = atom->x;
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double *const *const f = atom->f;
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const double *const q = atom->q;
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const int *const type = atom->type;
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const int nlocal = atom->nlocal;
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const double *const special_coul = force->special_coul;
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const int inum = list->inum;
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const int *const ilist = list->ilist;
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const int *const numneigh = list->numneigh;
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const int *const *const firstneigh = list->firstneigh;
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double fxtmp, fytmp, fztmp;
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const double q2e = sqrt(force->qqrd2e);
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std::vector<Lepton::CompiledExpression> pairforce;
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std::vector<Lepton::CompiledExpression> pairpot;
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std::vector<std::array<bool, 3>> has_ref;
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try {
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for (const auto &expr : expressions) {
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auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp), functions);
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pairforce.emplace_back(parsed.differentiate("r").createCompiledExpression());
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has_ref.push_back({true, true, true});
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try {
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pairforce.back().getVariableReference("r");
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} catch (Lepton::Exception &) {
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has_ref.back()[0] = false;
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}
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if (EFLAG) pairpot.emplace_back(parsed.createCompiledExpression());
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// check if there are references to charges
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try {
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pairforce.back().getVariableReference("qi");
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} catch (Lepton::Exception &) {
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has_ref.back()[1] = false;
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}
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try {
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pairforce.back().getVariableReference("qj");
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} catch (Lepton::Exception &) {
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has_ref.back()[2] = false;
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}
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}
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} catch (std::exception &e) {
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error->all(FLERR, e.what());
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}
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// loop over neighbors of my atoms
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for (int ii = 0; ii < inum; ii++) {
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const int i = ilist[ii];
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const double xtmp = x[i][0];
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const double ytmp = x[i][1];
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const double ztmp = x[i][2];
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const int itype = type[i];
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const int *jlist = firstneigh[i];
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const int jnum = numneigh[i];
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fxtmp = fytmp = fztmp = 0.0;
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for (int jj = 0; jj < jnum; jj++) {
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int j = jlist[jj];
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const double factor_coul = special_coul[sbmask(j)];
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j &= NEIGHMASK;
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const int jtype = type[j];
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const double delx = xtmp - x[j][0];
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const double dely = ytmp - x[j][1];
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const double delz = ztmp - x[j][2];
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const double rsq = delx * delx + dely * dely + delz * delz;
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if (rsq < cutsq[itype][jtype]) {
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const double r = sqrt(rsq);
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const int idx = type2expression[itype][jtype];
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if (has_ref[idx][0]) pairforce[idx].getVariableReference("r") = r;
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if (has_ref[idx][1]) pairforce[idx].getVariableReference("qi") = q2e * q[i];
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if (has_ref[idx][2]) pairforce[idx].getVariableReference("qj") = q2e * q[j];
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const double fpair = -pairforce[idx].evaluate() / r * factor_coul;
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fxtmp += delx * fpair;
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fytmp += dely * fpair;
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fztmp += delz * fpair;
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if (NEWTON_PAIR || (j < nlocal)) {
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f[j][0] -= delx * fpair;
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f[j][1] -= dely * fpair;
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f[j][2] -= delz * fpair;
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}
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double ecoul = 0.0;
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if (EFLAG) {
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try {
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pairpot[idx].getVariableReference("r") = r;
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} catch (Lepton::Exception &) {
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; // ignore -> constant potential
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}
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if (has_ref[idx][1]) pairpot[idx].getVariableReference("qi") = q2e * q[i];
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if (has_ref[idx][2]) pairpot[idx].getVariableReference("qj") = q2e * q[j];
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ecoul = pairpot[idx].evaluate();
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ecoul *= factor_coul;
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}
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if (EVFLAG) ev_tally(i, j, nlocal, NEWTON_PAIR, 0.0, ecoul, fpair, delx, dely, delz);
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}
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}
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f[i][0] += fxtmp;
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f[i][1] += fytmp;
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f[i][2] += fztmp;
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}
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairLeptonCoul::settings(int narg, char **arg)
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{
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if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style lepton/coul", error);
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cut_global = utils::numeric(FLERR, arg[0], false, lmp);
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// optional keywords
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// assert the pair style is compatible with a specific long-range solver
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int iarg = 1;
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while (iarg < narg) {
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if (strcmp(arg[iarg], "ewald") == 0)
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ewaldflag = 1;
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else if (strcmp(arg[iarg], "pppm") == 0)
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pppmflag = 1;
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else if (strcmp(arg[iarg], "msm") == 0)
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msmflag = 1;
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else if (strcmp(arg[iarg], "dispersion") == 0)
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dispersionflag = 1;
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else if (strcmp(arg[iarg], "tip4p") == 0)
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tip4pflag = 1;
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else
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error->all(FLERR, "Unknown pair_style lepton/coul keyword: {}", arg[iarg]);
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iarg++;
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairLeptonCoul::init_style()
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{
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if (!atom->q_flag) error->all(FLERR, "Pair style lepton/coul requires atom attribute q");
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if (offset_flag) error->all(FLERR, "Pair style lepton/coul does not suport pair_modify shift");
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neighbor->add_request(this);
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairLeptonCoul::write_restart_settings(FILE *fp)
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{
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fwrite(&cut_global, sizeof(double), 1, fp);
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fwrite(&ewaldflag, sizeof(int), 1, fp);
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fwrite(&pppmflag, sizeof(int), 1, fp);
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fwrite(&msmflag, sizeof(int), 1, fp);
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fwrite(&dispersionflag, sizeof(int), 1, fp);
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fwrite(&tip4pflag, sizeof(int), 1, fp);
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void PairLeptonCoul::read_restart_settings(FILE *fp)
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{
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if (comm->me == 0) {
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utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error);
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utils::sfread(FLERR, &ewaldflag, sizeof(int), 1, fp, nullptr, error);
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utils::sfread(FLERR, &pppmflag, sizeof(int), 1, fp, nullptr, error);
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utils::sfread(FLERR, &msmflag, sizeof(int), 1, fp, nullptr, error);
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utils::sfread(FLERR, &dispersionflag, sizeof(int), 1, fp, nullptr, error);
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utils::sfread(FLERR, &tip4pflag, sizeof(int), 1, fp, nullptr, error);
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}
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MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world);
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MPI_Bcast(&ewaldflag, 1, MPI_INT, 0, world);
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MPI_Bcast(&pppmflag, 1, MPI_INT, 0, world);
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MPI_Bcast(&msmflag, 1, MPI_INT, 0, world);
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MPI_Bcast(&dispersionflag, 1, MPI_INT, 0, world);
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MPI_Bcast(&tip4pflag, 1, MPI_INT, 0, world);
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}
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/* ---------------------------------------------------------------------- */
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double PairLeptonCoul::single(int i, int j, int itype, int jtype, double rsq, double factor_coul,
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double /* factor_lj */, double &fforce)
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{
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const auto &expr = expressions[type2expression[itype][jtype]];
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auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp), functions);
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auto pairpot = parsed.createCompiledExpression();
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auto pairforce = parsed.differentiate("r").createCompiledExpression();
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const double r = sqrt(rsq);
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const double q2e = sqrt(force->qqrd2e);
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try {
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pairpot.getVariableReference("r") = r;
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pairforce.getVariableReference("r") = r;
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} catch (Lepton::Exception &) {
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; // ignore -> constant potential or force
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}
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try {
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pairpot.getVariableReference("qi") = q2e * atom->q[i];
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pairforce.getVariableReference("qi") = q2e * atom->q[i];
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} catch (Lepton::Exception &) {
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/* ignore */
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}
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try {
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pairpot.getVariableReference("qj") = q2e * atom->q[j];
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pairforce.getVariableReference("qj") = q2e * atom->q[j];
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} catch (Lepton::Exception &) {
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/* ignore */
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}
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fforce = -pairforce.evaluate() / r * factor_coul;
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return pairpot.evaluate() * factor_coul;
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}
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/* ---------------------------------------------------------------------- */
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void *PairLeptonCoul::extract(const char *str, int &dim)
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{
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if (pppmflag || ewaldflag || msmflag || dispersionflag || tip4pflag) {
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if (strcmp(str, "cut_coul") == 0) {
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dim = 0;
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return (void *) &cut_global;
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}
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} else {
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if (strcmp(str, "cut_coul") == 0) {
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dim = 2;
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return (void *) &cut;
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}
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}
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return nullptr;
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}
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