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lammps/src/KSPACE/pair_coul_long.cpp
Axel Kohlmeyer 3a7a5d13ef apply clang-format
2021-08-19 04:22:55 -04:00

391 lines
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include "pair_coul_long.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "kspace.h"
#include "memory.h"
#include "neigh_list.h"
#include "neighbor.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
{
ewaldflag = pppmflag = 1;
ftable = nullptr;
qdist = 0.0;
cut_respa = nullptr;
}
/* ---------------------------------------------------------------------- */
PairCoulLong::~PairCoulLong()
{
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(scale);
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */
void PairCoulLong::compute(int eflag, int vflag)
{
int i, j, ii, jj, inum, jnum, itable, itype, jtype;
double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul, fpair;
double fraction, table;
double r, r2inv, forcecoul, factor_coul;
double grij, expm2, prefactor, t, erfc;
int *ilist, *jlist, *numneigh, **firstneigh;
double rsq;
ecoul = 0.0;
ev_init(eflag, vflag);
double **x = atom->x;
double **f = atom->f;
double *q = atom->q;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_coul = force->special_coul;
int newton_pair = force->newton_pair;
double qqrd2e = force->qqrd2e;
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// loop over neighbors of my atoms
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
qtmp = q[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx * delx + dely * dely + delz * delz;
jtype = type[j];
if (rsq < cut_coulsq) {
r2inv = 1.0 / rsq;
if (!ncoultablebits || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij * grij);
t = 1.0 / (1.0 + EWALD_P * grij);
erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2;
prefactor = qqrd2e * scale[itype][jtype] * qtmp * q[j] / r;
forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
if (factor_coul < 1.0) forcecoul -= (1.0 - factor_coul) * prefactor;
} else {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = scale[itype][jtype] * qtmp * q[j] * table;
if (factor_coul < 1.0) {
table = ctable[itable] + fraction * dctable[itable];
prefactor = scale[itype][jtype] * qtmp * q[j] * table;
forcecoul -= (1.0 - factor_coul) * prefactor;
}
}
fpair = forcecoul * r2inv;
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 (eflag) {
if (!ncoultablebits || rsq <= tabinnersq)
ecoul = prefactor * erfc;
else {
table = etable[itable] + fraction * detable[itable];
ecoul = scale[itype][jtype] * qtmp * q[j] * table;
}
if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
}
if (evflag) ev_tally(i, j, nlocal, newton_pair, 0.0, ecoul, fpair, delx, dely, delz);
}
}
}
if (vflag_fdotr) virial_fdotr_compute();
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void PairCoulLong::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(scale, n + 1, n + 1, "pair:scale");
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairCoulLong::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR, "Illegal pair_style command");
cut_coul = utils::numeric(FLERR, arg[0], false, lmp);
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairCoulLong::coeff(int narg, char **arg)
{
if (narg != 2) error->all(FLERR, "Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo, ihi, jlo, jhi;
utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo, i); j <= jhi; j++) {
scale[i][j] = 1.0;
setflag[i][j] = 1;
count++;
}
}
if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairCoulLong::init_style()
{
if (!atom->q_flag) error->all(FLERR, "Pair style lj/cut/coul/long requires atom attribute q");
neighbor->request(this, instance_me);
cut_coulsq = cut_coul * cut_coul;
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == nullptr) error->all(FLERR, "Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables
if (ncoultablebits) init_tables(cut_coul, nullptr);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double PairCoulLong::init_one(int i, int j)
{
scale[j][i] = scale[i][j];
return cut_coul + 2.0 * qdist;
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairCoulLong::write_restart(FILE *fp)
{
write_restart_settings(fp);
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j], sizeof(int), 1, fp);
if (setflag[i][j]) fwrite(&scale[i][j], sizeof(double), 1, fp);
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairCoulLong::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
int i, j;
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
if (setflag[i][j]) {
if (me == 0) utils::sfread(FLERR, &scale[i][j], sizeof(double), 1, fp, nullptr, error);
MPI_Bcast(&scale[i][j], 1, MPI_DOUBLE, 0, world);
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairCoulLong::write_restart_settings(FILE *fp)
{
fwrite(&cut_coul, sizeof(double), 1, fp);
fwrite(&offset_flag, sizeof(int), 1, fp);
fwrite(&mix_flag, sizeof(int), 1, fp);
fwrite(&ncoultablebits, sizeof(int), 1, fp);
fwrite(&tabinner, sizeof(double), 1, fp);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairCoulLong::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
utils::sfread(FLERR, &cut_coul, sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &offset_flag, sizeof(int), 1, fp, nullptr, error);
utils::sfread(FLERR, &mix_flag, sizeof(int), 1, fp, nullptr, error);
utils::sfread(FLERR, &ncoultablebits, sizeof(int), 1, fp, nullptr, error);
utils::sfread(FLERR, &tabinner, sizeof(double), 1, fp, nullptr, error);
}
MPI_Bcast(&cut_coul, 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world);
MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world);
MPI_Bcast(&ncoultablebits, 1, MPI_INT, 0, world);
MPI_Bcast(&tabinner, 1, MPI_DOUBLE, 0, world);
}
/* ---------------------------------------------------------------------- */
double PairCoulLong::single(int i, int j, int /*itype*/, int /*jtype*/, double rsq,
double factor_coul, double /*factor_lj*/, double &fforce)
{
double r2inv, r, grij, expm2, t, erfc, prefactor;
double fraction, table, forcecoul, phicoul;
int itable;
r2inv = 1.0 / rsq;
if (!ncoultablebits || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij * grij);
t = 1.0 / (1.0 + EWALD_P * grij);
erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2;
prefactor = force->qqrd2e * atom->q[i] * atom->q[j] / r;
forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
if (factor_coul < 1.0) forcecoul -= (1.0 - factor_coul) * prefactor;
} else {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = atom->q[i] * atom->q[j] * table;
if (factor_coul < 1.0) {
table = ctable[itable] + fraction * dctable[itable];
prefactor = atom->q[i] * atom->q[j] * table;
forcecoul -= (1.0 - factor_coul) * prefactor;
}
}
fforce = forcecoul * r2inv;
if (!ncoultablebits || rsq <= tabinnersq)
phicoul = prefactor * erfc;
else {
table = etable[itable] + fraction * detable[itable];
phicoul = atom->q[i] * atom->q[j] * table;
}
if (factor_coul < 1.0) phicoul -= (1.0 - factor_coul) * prefactor;
return phicoul;
}
/* ---------------------------------------------------------------------- */
void *PairCoulLong::extract(const char *str, int &dim)
{
if (strcmp(str, "cut_coul") == 0) {
dim = 0;
return (void *) &cut_coul;
}
if (strcmp(str, "scale") == 0) {
dim = 2;
return (void *) scale;
}
return nullptr;
}
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