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lammps/src/KSPACE/ewald.cpp

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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 authors: Roy Pollock (LLNL), Paul Crozier (SNL)
per-atom energy/virial added by German Samolyuk (ORNL), Stan Moore (BYU)
group/group energy/force added by Stan Moore (BYU)
triclinic added by Stan Moore (SNL)
------------------------------------------------------------------------- */
#include "ewald.h"
#include <mpi.h>
#include <cmath>
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "pair.h"
#include "domain.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define SMALL 0.00001
/* ---------------------------------------------------------------------- */
Ewald::Ewald(LAMMPS *lmp) : KSpace(lmp),
kxvecs(NULL), kyvecs(NULL), kzvecs(NULL), ug(NULL), eg(NULL), vg(NULL),
ek(NULL), sfacrl(NULL), sfacim(NULL), sfacrl_all(NULL), sfacim_all(NULL),
cs(NULL), sn(NULL), sfacrl_A(NULL), sfacim_A(NULL), sfacrl_A_all(NULL),
sfacim_A_all(NULL), sfacrl_B(NULL), sfacim_B(NULL), sfacrl_B_all(NULL),
sfacim_B_all(NULL)
{
group_allocate_flag = 0;
kmax_created = 0;
ewaldflag = 1;
group_group_enable = 1;
accuracy_relative = 0.0;
kmax = 0;
kxvecs = kyvecs = kzvecs = NULL;
ug = NULL;
eg = vg = NULL;
sfacrl = sfacim = sfacrl_all = sfacim_all = NULL;
nmax = 0;
ek = NULL;
cs = sn = NULL;
kcount = 0;
}
void Ewald::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Illegal kspace_style ewald command");
accuracy_relative = fabs(force->numeric(FLERR,arg[0]));
}
/* ----------------------------------------------------------------------
free all memory
------------------------------------------------------------------------- */
Ewald::~Ewald()
{
deallocate();
if (group_allocate_flag) deallocate_groups();
memory->destroy(ek);
memory->destroy3d_offset(cs,-kmax_created);
memory->destroy3d_offset(sn,-kmax_created);
}
/* ---------------------------------------------------------------------- */
void Ewald::init()
{
if (comm->me == 0) {
if (screen) fprintf(screen,"Ewald initialization ...\n");
if (logfile) fprintf(logfile,"Ewald initialization ...\n");
}
// error check
triclinic_check();
if (domain->dimension == 2)
error->all(FLERR,"Cannot use Ewald with 2d simulation");
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
if (slabflag == 0 && domain->nonperiodic > 0)
error->all(FLERR,"Cannot use non-periodic boundaries with Ewald");
if (slabflag) {
if (domain->xperiodic != 1 || domain->yperiodic != 1 ||
domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1)
error->all(FLERR,"Incorrect boundaries with slab Ewald");
if (domain->triclinic)
error->all(FLERR,"Cannot (yet) use Ewald with triclinic box "
"and slab correction");
}
// compute two charge force
two_charge();
// extract short-range Coulombic cutoff from pair style
triclinic = domain->triclinic;
pair_check();
int itmp;
double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
if (p_cutoff == NULL)
error->all(FLERR,"KSpace style is incompatible with Pair style");
double cutoff = *p_cutoff;
// compute qsum & qsqsum and warn if not charge-neutral
scale = 1.0;
qqrd2e = force->qqrd2e;
qsum_qsq();
natoms_original = atom->natoms;
// set accuracy (force units) from accuracy_relative or accuracy_absolute
if (accuracy_absolute >= 0.0) accuracy = accuracy_absolute;
else accuracy = accuracy_relative * two_charge_force;
// setup K-space resolution
bigint natoms = atom->natoms;
// use xprd,yprd,zprd even if triclinic so grid size is the same
// adjust z dimension for 2d slab Ewald
// 3d Ewald just uses zprd since slab_volfactor = 1.0
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
double zprd_slab = zprd*slab_volfactor;
// make initial g_ewald estimate
// based on desired accuracy and real space cutoff
// fluid-occupied volume used to estimate real-space error
// zprd used rather than zprd_slab
if (!gewaldflag) {
if (accuracy <= 0.0)
error->all(FLERR,"KSpace accuracy must be > 0");
if (q2 == 0.0)
error->all(FLERR,"Must use 'kspace_modify gewald' for uncharged system");
g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
else g_ewald = sqrt(-log(g_ewald)) / cutoff;
}
// setup Ewald coefficients so can print stats
setup();
// final RMS accuracy
double lprx = rms(kxmax_orig,xprd,natoms,q2);
double lpry = rms(kymax_orig,yprd,natoms,q2);
double lprz = rms(kzmax_orig,zprd_slab,natoms,q2);
double lpr = sqrt(lprx*lprx + lpry*lpry + lprz*lprz) / sqrt(3.0);
double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab);
double spr = 2.0 *q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
double tpr = estimate_table_accuracy(q2_over_sqrt,spr);
double estimated_accuracy = sqrt(lpr*lpr + spr*spr + tpr*tpr);
// stats
if (comm->me == 0) {
if (screen) {
fprintf(screen," G vector (1/distance) = %g\n",g_ewald);
fprintf(screen," estimated absolute RMS force accuracy = %g\n",
estimated_accuracy);
fprintf(screen," estimated relative force accuracy = %g\n",
estimated_accuracy/two_charge_force);
fprintf(screen," KSpace vectors: actual max1d max3d = %d %d %d\n",
kcount,kmax,kmax3d);
fprintf(screen," kxmax kymax kzmax = %d %d %d\n",
kxmax,kymax,kzmax);
}
if (logfile) {
fprintf(logfile," G vector (1/distance) = %g\n",g_ewald);
fprintf(logfile," estimated absolute RMS force accuracy = %g\n",
estimated_accuracy);
fprintf(logfile," estimated relative force accuracy = %g\n",
estimated_accuracy/two_charge_force);
fprintf(logfile," KSpace vectors: actual max1d max3d = %d %d %d\n",
kcount,kmax,kmax3d);
fprintf(logfile," kxmax kymax kzmax = %d %d %d\n",
kxmax,kymax,kzmax);
}
}
}
/* ----------------------------------------------------------------------
adjust Ewald coeffs, called initially and whenever volume has changed
------------------------------------------------------------------------- */
void Ewald::setup()
{
// volume-dependent factors
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
// adjustment of z dimension for 2d slab Ewald
// 3d Ewald just uses zprd since slab_volfactor = 1.0
double zprd_slab = zprd*slab_volfactor;
volume = xprd * yprd * zprd_slab;
unitk[0] = 2.0*MY_PI/xprd;
unitk[1] = 2.0*MY_PI/yprd;
unitk[2] = 2.0*MY_PI/zprd_slab;
int kmax_old = kmax;
if (kewaldflag == 0) {
// determine kmax
// function of current box size, accuracy, G_ewald (short-range cutoff)
bigint natoms = atom->natoms;
double err;
kxmax = 1;
kymax = 1;
kzmax = 1;
err = rms(kxmax,xprd,natoms,q2);
while (err > accuracy) {
kxmax++;
err = rms(kxmax,xprd,natoms,q2);
}
err = rms(kymax,yprd,natoms,q2);
while (err > accuracy) {
kymax++;
err = rms(kymax,yprd,natoms,q2);
}
err = rms(kzmax,zprd_slab,natoms,q2);
while (err > accuracy) {
kzmax++;
err = rms(kzmax,zprd_slab,natoms,q2);
}
kmax = MAX(kxmax,kymax);
kmax = MAX(kmax,kzmax);
kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
gsqmx = MAX(gsqxmx,gsqymx);
gsqmx = MAX(gsqmx,gsqzmx);
kxmax_orig = kxmax;
kymax_orig = kymax;
kzmax_orig = kzmax;
// scale lattice vectors for triclinic skew
if (triclinic) {
double tmp[3];
tmp[0] = kxmax/xprd;
tmp[1] = kymax/yprd;
tmp[2] = kzmax/zprd;
lamda2xT(&tmp[0],&tmp[0]);
kxmax = MAX(1,static_cast<int>(tmp[0]));
kymax = MAX(1,static_cast<int>(tmp[1]));
kzmax = MAX(1,static_cast<int>(tmp[2]));
kmax = MAX(kxmax,kymax);
kmax = MAX(kmax,kzmax);
kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
}
} else {
kxmax = kx_ewald;
kymax = ky_ewald;
kzmax = kz_ewald;
kxmax_orig = kxmax;
kymax_orig = kymax;
kzmax_orig = kzmax;
kmax = MAX(kxmax,kymax);
kmax = MAX(kmax,kzmax);
kmax3d = 4*kmax*kmax*kmax + 6*kmax*kmax + 3*kmax;
double gsqxmx = unitk[0]*unitk[0]*kxmax*kxmax;
double gsqymx = unitk[1]*unitk[1]*kymax*kymax;
double gsqzmx = unitk[2]*unitk[2]*kzmax*kzmax;
gsqmx = MAX(gsqxmx,gsqymx);
gsqmx = MAX(gsqmx,gsqzmx);
}
gsqmx *= 1.00001;
// if size has grown, reallocate k-dependent and nlocal-dependent arrays
if (kmax > kmax_old) {
deallocate();
allocate();
group_allocate_flag = 0;
memory->destroy(ek);
memory->destroy3d_offset(cs,-kmax_created);
memory->destroy3d_offset(sn,-kmax_created);
nmax = atom->nmax;
memory->create(ek,nmax,3,"ewald:ek");
memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald:cs");
memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald:sn");
kmax_created = kmax;
}
// pre-compute Ewald coefficients
if (triclinic == 0)
coeffs();
else
coeffs_triclinic();
}
/* ----------------------------------------------------------------------
compute RMS accuracy for a dimension
------------------------------------------------------------------------- */
double Ewald::rms(int km, double prd, bigint natoms, double q2)
{
if (natoms == 0) natoms = 1; // avoid division by zero
double value = 2.0*q2*g_ewald/prd *
sqrt(1.0/(MY_PI*km*natoms)) *
exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd));
return value;
}
/* ----------------------------------------------------------------------
compute the Ewald long-range force, energy, virial
------------------------------------------------------------------------- */
void Ewald::compute(int eflag, int vflag)
{
int i,j,k;
// set energy/virial flags
ev_init(eflag,vflag);
// if atom count has changed, update qsum and qsqsum
if (atom->natoms != natoms_original) {
qsum_qsq();
natoms_original = atom->natoms;
}
// return if there are no charges
if (qsqsum == 0.0) return;
// extend size of per-atom arrays if necessary
if (atom->nmax > nmax) {
memory->destroy(ek);
memory->destroy3d_offset(cs,-kmax_created);
memory->destroy3d_offset(sn,-kmax_created);
nmax = atom->nmax;
memory->create(ek,nmax,3,"ewald:ek");
memory->create3d_offset(cs,-kmax,kmax,3,nmax,"ewald:cs");
memory->create3d_offset(sn,-kmax,kmax,3,nmax,"ewald:sn");
kmax_created = kmax;
}
// partial structure factors on each processor
// total structure factor by summing over procs
if (triclinic == 0)
eik_dot_r();
else
eik_dot_r_triclinic();
MPI_Allreduce(sfacrl,sfacrl_all,kcount,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(sfacim,sfacim_all,kcount,MPI_DOUBLE,MPI_SUM,world);
// K-space portion of electric field
// double loop over K-vectors and local atoms
// perform per-atom calculations if needed
double **f = atom->f;
double *q = atom->q;
int nlocal = atom->nlocal;
int kx,ky,kz;
double cypz,sypz,exprl,expim,partial,partial_peratom;
for (i = 0; i < nlocal; i++) {
ek[i][0] = 0.0;
ek[i][1] = 0.0;
ek[i][2] = 0.0;
}
for (k = 0; k < kcount; k++) {
kx = kxvecs[k];
ky = kyvecs[k];
kz = kzvecs[k];
for (i = 0; i < nlocal; i++) {
cypz = cs[ky][1][i]*cs[kz][2][i] - sn[ky][1][i]*sn[kz][2][i];
sypz = sn[ky][1][i]*cs[kz][2][i] + cs[ky][1][i]*sn[kz][2][i];
exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
partial = expim*sfacrl_all[k] - exprl*sfacim_all[k];
ek[i][0] += partial*eg[k][0];
ek[i][1] += partial*eg[k][1];
ek[i][2] += partial*eg[k][2];
if (evflag_atom) {
partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
if (eflag_atom) eatom[i] += q[i]*ug[k]*partial_peratom;
if (vflag_atom)
for (j = 0; j < 6; j++)
vatom[i][j] += ug[k]*vg[k][j]*partial_peratom;
}
}
}
// convert E-field to force
const double qscale = qqrd2e * scale;
for (i = 0; i < nlocal; i++) {
f[i][0] += qscale * q[i]*ek[i][0];
f[i][1] += qscale * q[i]*ek[i][1];
if (slabflag != 2) f[i][2] += qscale * q[i]*ek[i][2];
}
// sum global energy across Kspace vevs and add in volume-dependent term
if (eflag_global) {
for (k = 0; k < kcount; k++)
energy += ug[k] * (sfacrl_all[k]*sfacrl_all[k] +
sfacim_all[k]*sfacim_all[k]);
energy -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qscale;
}
// global virial
if (vflag_global) {
double uk;
for (k = 0; k < kcount; k++) {
uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);
for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j];
}
for (j = 0; j < 6; j++) virial[j] *= qscale;
}
// per-atom energy/virial
// energy includes self-energy correction
if (evflag_atom) {
if (eflag_atom) {
for (i = 0; i < nlocal; i++) {
eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
(g_ewald*g_ewald*volume);
eatom[i] *= qscale;
}
}
if (vflag_atom)
for (i = 0; i < nlocal; i++)
for (j = 0; j < 6; j++) vatom[i][j] *= q[i]*qscale;
}
// 2d slab correction
if (slabflag == 1) slabcorr();
}
/* ---------------------------------------------------------------------- */
void Ewald::eik_dot_r()
{
int i,k,l,m,n,ic;
double cstr1,sstr1,cstr2,sstr2,cstr3,sstr3,cstr4,sstr4;
double sqk,clpm,slpm;
double **x = atom->x;
double *q = atom->q;
int nlocal = atom->nlocal;
n = 0;
// (k,0,0), (0,l,0), (0,0,m)
for (ic = 0; ic < 3; ic++) {
sqk = unitk[ic]*unitk[ic];
if (sqk <= gsqmx) {
cstr1 = 0.0;
sstr1 = 0.0;
for (i = 0; i < nlocal; i++) {
cs[0][ic][i] = 1.0;
sn[0][ic][i] = 0.0;
cs[1][ic][i] = cos(unitk[ic]*x[i][ic]);
sn[1][ic][i] = sin(unitk[ic]*x[i][ic]);
cs[-1][ic][i] = cs[1][ic][i];
sn[-1][ic][i] = -sn[1][ic][i];
cstr1 += q[i]*cs[1][ic][i];
sstr1 += q[i]*sn[1][ic][i];
}
sfacrl[n] = cstr1;
sfacim[n++] = sstr1;
}
}
for (m = 2; m <= kmax; m++) {
for (ic = 0; ic < 3; ic++) {
sqk = m*unitk[ic] * m*unitk[ic];
if (sqk <= gsqmx) {
cstr1 = 0.0;
sstr1 = 0.0;
for (i = 0; i < nlocal; i++) {
cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] -
sn[m-1][ic][i]*sn[1][ic][i];
sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] +
cs[m-1][ic][i]*sn[1][ic][i];
cs[-m][ic][i] = cs[m][ic][i];
sn[-m][ic][i] = -sn[m][ic][i];
cstr1 += q[i]*cs[m][ic][i];
sstr1 += q[i]*sn[m][ic][i];
}
sfacrl[n] = cstr1;
sfacim[n++] = sstr1;
}
}
}
// 1 = (k,l,0), 2 = (k,-l,0)
for (k = 1; k <= kxmax; k++) {
for (l = 1; l <= kymax; l++) {
sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]);
if (sqk <= gsqmx) {
cstr1 = 0.0;
sstr1 = 0.0;
cstr2 = 0.0;
sstr2 = 0.0;
for (i = 0; i < nlocal; i++) {
cstr1 += q[i]*(cs[k][0][i]*cs[l][1][i] - sn[k][0][i]*sn[l][1][i]);
sstr1 += q[i]*(sn[k][0][i]*cs[l][1][i] + cs[k][0][i]*sn[l][1][i]);
cstr2 += q[i]*(cs[k][0][i]*cs[l][1][i] + sn[k][0][i]*sn[l][1][i]);
sstr2 += q[i]*(sn[k][0][i]*cs[l][1][i] - cs[k][0][i]*sn[l][1][i]);
}
sfacrl[n] = cstr1;
sfacim[n++] = sstr1;
sfacrl[n] = cstr2;
sfacim[n++] = sstr2;
}
}
}
// 1 = (0,l,m), 2 = (0,l,-m)
for (l = 1; l <= kymax; l++) {
for (m = 1; m <= kzmax; m++) {
sqk = (l*unitk[1] * l*unitk[1]) + (m*unitk[2] * m*unitk[2]);
if (sqk <= gsqmx) {
cstr1 = 0.0;
sstr1 = 0.0;
cstr2 = 0.0;
sstr2 = 0.0;
for (i = 0; i < nlocal; i++) {
cstr1 += q[i]*(cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i]);
sstr1 += q[i]*(sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i]);
cstr2 += q[i]*(cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i]);
sstr2 += q[i]*(sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i]);
}
sfacrl[n] = cstr1;
sfacim[n++] = sstr1;
sfacrl[n] = cstr2;
sfacim[n++] = sstr2;
}
}
}
// 1 = (k,0,m), 2 = (k,0,-m)
for (k = 1; k <= kxmax; k++) {
for (m = 1; m <= kzmax; m++) {
sqk = (k*unitk[0] * k*unitk[0]) + (m*unitk[2] * m*unitk[2]);
if (sqk <= gsqmx) {
cstr1 = 0.0;
sstr1 = 0.0;
cstr2 = 0.0;
sstr2 = 0.0;
for (i = 0; i < nlocal; i++) {
cstr1 += q[i]*(cs[k][0][i]*cs[m][2][i] - sn[k][0][i]*sn[m][2][i]);
sstr1 += q[i]*(sn[k][0][i]*cs[m][2][i] + cs[k][0][i]*sn[m][2][i]);
cstr2 += q[i]*(cs[k][0][i]*cs[m][2][i] + sn[k][0][i]*sn[m][2][i]);
sstr2 += q[i]*(sn[k][0][i]*cs[m][2][i] - cs[k][0][i]*sn[m][2][i]);
}
sfacrl[n] = cstr1;
sfacim[n++] = sstr1;
sfacrl[n] = cstr2;
sfacim[n++] = sstr2;
}
}
}
// 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m)
for (k = 1; k <= kxmax; k++) {
for (l = 1; l <= kymax; l++) {
for (m = 1; m <= kzmax; m++) {
sqk = (k*unitk[0] * k*unitk[0]) + (l*unitk[1] * l*unitk[1]) +
(m*unitk[2] * m*unitk[2]);
if (sqk <= gsqmx) {
cstr1 = 0.0;
sstr1 = 0.0;
cstr2 = 0.0;
sstr2 = 0.0;
cstr3 = 0.0;
sstr3 = 0.0;
cstr4 = 0.0;
sstr4 = 0.0;
for (i = 0; i < nlocal; i++) {
clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
cstr1 += q[i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
sstr1 += q[i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
slpm = -sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
cstr2 += q[i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
sstr2 += q[i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
clpm = cs[l][1][i]*cs[m][2][i] + sn[l][1][i]*sn[m][2][i];
slpm = sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
cstr3 += q[i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
sstr3 += q[i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
slpm = -sn[l][1][i]*cs[m][2][i] - cs[l][1][i]*sn[m][2][i];
cstr4 += q[i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
sstr4 += q[i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
}
sfacrl[n] = cstr1;
sfacim[n++] = sstr1;
sfacrl[n] = cstr2;
sfacim[n++] = sstr2;
sfacrl[n] = cstr3;
sfacim[n++] = sstr3;
sfacrl[n] = cstr4;
sfacim[n++] = sstr4;
}
}
}
}
}
/* ---------------------------------------------------------------------- */
void Ewald::eik_dot_r_triclinic()
{
int i,k,l,m,n,ic;
double cstr1,sstr1;
double sqk,clpm,slpm;
double **x = atom->x;
double *q = atom->q;
int nlocal = atom->nlocal;
double unitk_lamda[3];
double max_kvecs[3];
max_kvecs[0] = kxmax;
max_kvecs[1] = kymax;
max_kvecs[2] = kzmax;
// (k,0,0), (0,l,0), (0,0,m)
for (ic = 0; ic < 3; ic++) {
unitk_lamda[0] = 0.0;
unitk_lamda[1] = 0.0;
unitk_lamda[2] = 0.0;
unitk_lamda[ic] = 2.0*MY_PI;
x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
sqk = unitk_lamda[ic]*unitk_lamda[ic];
if (sqk <= gsqmx) {
for (i = 0; i < nlocal; i++) {
cs[0][ic][i] = 1.0;
sn[0][ic][i] = 0.0;
cs[1][ic][i] = cos(unitk_lamda[0]*x[i][0] + unitk_lamda[1]*x[i][1] + unitk_lamda[2]*x[i][2]);
sn[1][ic][i] = sin(unitk_lamda[0]*x[i][0] + unitk_lamda[1]*x[i][1] + unitk_lamda[2]*x[i][2]);
cs[-1][ic][i] = cs[1][ic][i];
sn[-1][ic][i] = -sn[1][ic][i];
}
}
}
for (ic = 0; ic < 3; ic++) {
for (m = 2; m <= max_kvecs[ic]; m++) {
unitk_lamda[0] = 0.0;
unitk_lamda[1] = 0.0;
unitk_lamda[2] = 0.0;
unitk_lamda[ic] = 2.0*MY_PI*m;
x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
sqk = unitk_lamda[ic]*unitk_lamda[ic];
for (i = 0; i < nlocal; i++) {
cs[m][ic][i] = cs[m-1][ic][i]*cs[1][ic][i] -
sn[m-1][ic][i]*sn[1][ic][i];
sn[m][ic][i] = sn[m-1][ic][i]*cs[1][ic][i] +
cs[m-1][ic][i]*sn[1][ic][i];
cs[-m][ic][i] = cs[m][ic][i];
sn[-m][ic][i] = -sn[m][ic][i];
}
}
}
for (n = 0; n < kcount; n++) {
k = kxvecs[n];
l = kyvecs[n];
m = kzvecs[n];
cstr1 = 0.0;
sstr1 = 0.0;
for (i = 0; i < nlocal; i++) {
clpm = cs[l][1][i]*cs[m][2][i] - sn[l][1][i]*sn[m][2][i];
slpm = sn[l][1][i]*cs[m][2][i] + cs[l][1][i]*sn[m][2][i];
cstr1 += q[i]*(cs[k][0][i]*clpm - sn[k][0][i]*slpm);
sstr1 += q[i]*(sn[k][0][i]*clpm + cs[k][0][i]*slpm);
}
sfacrl[n] = cstr1;
sfacim[n] = sstr1;
}
}
/* ----------------------------------------------------------------------
pre-compute coefficients for each Ewald K-vector
------------------------------------------------------------------------- */
void Ewald::coeffs()
{
int k,l,m;
double sqk,vterm;
double g_ewald_sq_inv = 1.0 / (g_ewald*g_ewald);
double preu = 4.0*MY_PI/volume;
kcount = 0;
// (k,0,0), (0,l,0), (0,0,m)
for (m = 1; m <= kmax; m++) {
sqk = (m*unitk[0]) * (m*unitk[0]);
if (sqk <= gsqmx) {
kxvecs[kcount] = m;
kyvecs[kcount] = 0;
kzvecs[kcount] = 0;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*m*ug[kcount];
eg[kcount][1] = 0.0;
eg[kcount][2] = 0.0;
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0 + vterm*(unitk[0]*m)*(unitk[0]*m);
vg[kcount][1] = 1.0;
vg[kcount][2] = 1.0;
vg[kcount][3] = 0.0;
vg[kcount][4] = 0.0;
vg[kcount][5] = 0.0;
kcount++;
}
sqk = (m*unitk[1]) * (m*unitk[1]);
if (sqk <= gsqmx) {
kxvecs[kcount] = 0;
kyvecs[kcount] = m;
kzvecs[kcount] = 0;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 0.0;
eg[kcount][1] = 2.0*unitk[1]*m*ug[kcount];
eg[kcount][2] = 0.0;
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0;
vg[kcount][1] = 1.0 + vterm*(unitk[1]*m)*(unitk[1]*m);
vg[kcount][2] = 1.0;
vg[kcount][3] = 0.0;
vg[kcount][4] = 0.0;
vg[kcount][5] = 0.0;
kcount++;
}
sqk = (m*unitk[2]) * (m*unitk[2]);
if (sqk <= gsqmx) {
kxvecs[kcount] = 0;
kyvecs[kcount] = 0;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 0.0;
eg[kcount][1] = 0.0;
eg[kcount][2] = 2.0*unitk[2]*m*ug[kcount];
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0;
vg[kcount][1] = 1.0;
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = 0.0;
vg[kcount][4] = 0.0;
vg[kcount][5] = 0.0;
kcount++;
}
}
// 1 = (k,l,0), 2 = (k,-l,0)
for (k = 1; k <= kxmax; k++) {
for (l = 1; l <= kymax; l++) {
sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l);
if (sqk <= gsqmx) {
kxvecs[kcount] = k;
kyvecs[kcount] = l;
kzvecs[kcount] = 0;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = 2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = 0.0;
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0;
vg[kcount][3] = vterm*unitk[0]*k*unitk[1]*l;
vg[kcount][4] = 0.0;
vg[kcount][5] = 0.0;
kcount++;
kxvecs[kcount] = k;
kyvecs[kcount] = -l;
kzvecs[kcount] = 0;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = -2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = 0.0;
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0;
vg[kcount][3] = -vterm*unitk[0]*k*unitk[1]*l;
vg[kcount][4] = 0.0;
vg[kcount][5] = 0.0;
kcount++;;
}
}
}
// 1 = (0,l,m), 2 = (0,l,-m)
for (l = 1; l <= kymax; l++) {
for (m = 1; m <= kzmax; m++) {
sqk = (unitk[1]*l) * (unitk[1]*l) + (unitk[2]*m) * (unitk[2]*m);
if (sqk <= gsqmx) {
kxvecs[kcount] = 0;
kyvecs[kcount] = l;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 0.0;
eg[kcount][1] = 2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = 2.0*unitk[2]*m*ug[kcount];
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0;
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = 0.0;
vg[kcount][4] = 0.0;
vg[kcount][5] = vterm*unitk[1]*l*unitk[2]*m;
kcount++;
kxvecs[kcount] = 0;
kyvecs[kcount] = l;
kzvecs[kcount] = -m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 0.0;
eg[kcount][1] = 2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = -2.0*unitk[2]*m*ug[kcount];
vg[kcount][0] = 1.0;
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = 0.0;
vg[kcount][4] = 0.0;
vg[kcount][5] = -vterm*unitk[1]*l*unitk[2]*m;
kcount++;
}
}
}
// 1 = (k,0,m), 2 = (k,0,-m)
for (k = 1; k <= kxmax; k++) {
for (m = 1; m <= kzmax; m++) {
sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[2]*m) * (unitk[2]*m);
if (sqk <= gsqmx) {
kxvecs[kcount] = k;
kyvecs[kcount] = 0;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = 0.0;
eg[kcount][2] = 2.0*unitk[2]*m*ug[kcount];
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0;
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = 0.0;
vg[kcount][4] = vterm*unitk[0]*k*unitk[2]*m;
vg[kcount][5] = 0.0;
kcount++;
kxvecs[kcount] = k;
kyvecs[kcount] = 0;
kzvecs[kcount] = -m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = 0.0;
eg[kcount][2] = -2.0*unitk[2]*m*ug[kcount];
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0;
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = 0.0;
vg[kcount][4] = -vterm*unitk[0]*k*unitk[2]*m;
vg[kcount][5] = 0.0;
kcount++;
}
}
}
// 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m)
for (k = 1; k <= kxmax; k++) {
for (l = 1; l <= kymax; l++) {
for (m = 1; m <= kzmax; m++) {
sqk = (unitk[0]*k) * (unitk[0]*k) + (unitk[1]*l) * (unitk[1]*l) +
(unitk[2]*m) * (unitk[2]*m);
if (sqk <= gsqmx) {
kxvecs[kcount] = k;
kyvecs[kcount] = l;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = 2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = 2.0*unitk[2]*m*ug[kcount];
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = vterm*unitk[0]*k*unitk[1]*l;
vg[kcount][4] = vterm*unitk[0]*k*unitk[2]*m;
vg[kcount][5] = vterm*unitk[1]*l*unitk[2]*m;
kcount++;
kxvecs[kcount] = k;
kyvecs[kcount] = -l;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = -2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = 2.0*unitk[2]*m*ug[kcount];
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = -vterm*unitk[0]*k*unitk[1]*l;
vg[kcount][4] = vterm*unitk[0]*k*unitk[2]*m;
vg[kcount][5] = -vterm*unitk[1]*l*unitk[2]*m;
kcount++;
kxvecs[kcount] = k;
kyvecs[kcount] = l;
kzvecs[kcount] = -m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = 2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = -2.0*unitk[2]*m*ug[kcount];
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = vterm*unitk[0]*k*unitk[1]*l;
vg[kcount][4] = -vterm*unitk[0]*k*unitk[2]*m;
vg[kcount][5] = -vterm*unitk[1]*l*unitk[2]*m;
kcount++;
kxvecs[kcount] = k;
kyvecs[kcount] = -l;
kzvecs[kcount] = -m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk[0]*k*ug[kcount];
eg[kcount][1] = -2.0*unitk[1]*l*ug[kcount];
eg[kcount][2] = -2.0*unitk[2]*m*ug[kcount];
vg[kcount][0] = 1.0 + vterm*(unitk[0]*k)*(unitk[0]*k);
vg[kcount][1] = 1.0 + vterm*(unitk[1]*l)*(unitk[1]*l);
vg[kcount][2] = 1.0 + vterm*(unitk[2]*m)*(unitk[2]*m);
vg[kcount][3] = -vterm*unitk[0]*k*unitk[1]*l;
vg[kcount][4] = -vterm*unitk[0]*k*unitk[2]*m;
vg[kcount][5] = vterm*unitk[1]*l*unitk[2]*m;
kcount++;
}
}
}
}
}
/* ----------------------------------------------------------------------
pre-compute coefficients for each Ewald K-vector for a triclinic
system
------------------------------------------------------------------------- */
void Ewald::coeffs_triclinic()
{
int k,l,m;
double sqk,vterm;
double g_ewald_sq_inv = 1.0 / (g_ewald*g_ewald);
double preu = 4.0*MY_PI/volume;
double unitk_lamda[3];
kcount = 0;
// 1 = (k,l,m), 2 = (k,-l,m), 3 = (k,l,-m), 4 = (k,-l,-m)
for (k = 1; k <= kxmax; k++) {
for (l = -kymax; l <= kymax; l++) {
for (m = -kzmax; m <= kzmax; m++) {
unitk_lamda[0] = 2.0*MY_PI*k;
unitk_lamda[1] = 2.0*MY_PI*l;
unitk_lamda[2] = 2.0*MY_PI*m;
x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
sqk = unitk_lamda[0]*unitk_lamda[0] + unitk_lamda[1]*unitk_lamda[1] +
unitk_lamda[2]*unitk_lamda[2];
if (sqk <= gsqmx) {
kxvecs[kcount] = k;
kyvecs[kcount] = l;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 2.0*unitk_lamda[0]*ug[kcount];
eg[kcount][1] = 2.0*unitk_lamda[1]*ug[kcount];
eg[kcount][2] = 2.0*unitk_lamda[2]*ug[kcount];
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0 + vterm*unitk_lamda[0]*unitk_lamda[0];
vg[kcount][1] = 1.0 + vterm*unitk_lamda[1]*unitk_lamda[1];
vg[kcount][2] = 1.0 + vterm*unitk_lamda[2]*unitk_lamda[2];
vg[kcount][3] = vterm*unitk_lamda[0]*unitk_lamda[1];
vg[kcount][4] = vterm*unitk_lamda[0]*unitk_lamda[2];
vg[kcount][5] = vterm*unitk_lamda[1]*unitk_lamda[2];
kcount++;
}
}
}
}
// 1 = (0,l,m), 2 = (0,l,-m)
for (l = 1; l <= kymax; l++) {
for (m = -kzmax; m <= kzmax; m++) {
unitk_lamda[0] = 0.0;
unitk_lamda[1] = 2.0*MY_PI*l;
unitk_lamda[2] = 2.0*MY_PI*m;
x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
sqk = unitk_lamda[1]*unitk_lamda[1] + unitk_lamda[2]*unitk_lamda[2];
if (sqk <= gsqmx) {
kxvecs[kcount] = 0;
kyvecs[kcount] = l;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 0.0;
eg[kcount][1] = 2.0*unitk_lamda[1]*ug[kcount];
eg[kcount][2] = 2.0*unitk_lamda[2]*ug[kcount];
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0;
vg[kcount][1] = 1.0 + vterm*unitk_lamda[1]*unitk_lamda[1];
vg[kcount][2] = 1.0 + vterm*unitk_lamda[2]*unitk_lamda[2];
vg[kcount][3] = 0.0;
vg[kcount][4] = 0.0;
vg[kcount][5] = vterm*unitk_lamda[1]*unitk_lamda[2];
kcount++;
}
}
}
// (0,0,m)
for (m = 1; m <= kmax; m++) {
unitk_lamda[0] = 0.0;
unitk_lamda[1] = 0.0;
unitk_lamda[2] = 2.0*MY_PI*m;
x2lamdaT(&unitk_lamda[0],&unitk_lamda[0]);
sqk = unitk_lamda[2]*unitk_lamda[2];
if (sqk <= gsqmx) {
kxvecs[kcount] = 0;
kyvecs[kcount] = 0;
kzvecs[kcount] = m;
ug[kcount] = preu*exp(-0.25*sqk*g_ewald_sq_inv)/sqk;
eg[kcount][0] = 0.0;
eg[kcount][1] = 0.0;
eg[kcount][2] = 2.0*unitk_lamda[2]*ug[kcount];
vterm = -2.0*(1.0/sqk + 0.25*g_ewald_sq_inv);
vg[kcount][0] = 1.0;
vg[kcount][1] = 1.0;
vg[kcount][2] = 1.0 + vterm*unitk_lamda[2]*unitk_lamda[2];
vg[kcount][3] = 0.0;
vg[kcount][4] = 0.0;
vg[kcount][5] = 0.0;
kcount++;
}
}
}
/* ----------------------------------------------------------------------
allocate memory that depends on # of K-vectors
------------------------------------------------------------------------- */
void Ewald::allocate()
{
kxvecs = new int[kmax3d];
kyvecs = new int[kmax3d];
kzvecs = new int[kmax3d];
ug = new double[kmax3d];
memory->create(eg,kmax3d,3,"ewald:eg");
memory->create(vg,kmax3d,6,"ewald:vg");
sfacrl = new double[kmax3d];
sfacim = new double[kmax3d];
sfacrl_all = new double[kmax3d];
sfacim_all = new double[kmax3d];
}
/* ----------------------------------------------------------------------
deallocate memory that depends on # of K-vectors
------------------------------------------------------------------------- */
void Ewald::deallocate()
{
delete [] kxvecs;
delete [] kyvecs;
delete [] kzvecs;
delete [] ug;
memory->destroy(eg);
memory->destroy(vg);
delete [] sfacrl;
delete [] sfacim;
delete [] sfacrl_all;
delete [] sfacim_all;
}
/* ----------------------------------------------------------------------
Slab-geometry correction term to dampen inter-slab interactions between
periodically repeating slabs. Yields good approximation to 2D Ewald if
adequate empty space is left between repeating slabs (J. Chem. Phys.
111, 3155). Slabs defined here to be parallel to the xy plane. Also
extended to non-neutral systems (J. Chem. Phys. 131, 094107).
------------------------------------------------------------------------- */
void Ewald::slabcorr()
{
// compute local contribution to global dipole moment
double *q = atom->q;
double **x = atom->x;
double zprd = domain->zprd;
int nlocal = atom->nlocal;
double dipole = 0.0;
for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
// sum local contributions to get global dipole moment
double dipole_all;
MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
// need to make non-neutral systems and/or
// per-atom energy translationally invariant
double dipole_r2 = 0.0;
if (eflag_atom || fabs(qsum) > SMALL) {
for (int i = 0; i < nlocal; i++)
dipole_r2 += q[i]*x[i][2]*x[i][2];
// sum local contributions
double tmp;
MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
dipole_r2 = tmp;
}
// compute corrections
const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
const double qscale = qqrd2e * scale;
if (eflag_global) energy += qscale * e_slabcorr;
// per-atom energy
if (eflag_atom) {
double efact = qscale * MY_2PI/volume;
for (int i = 0; i < nlocal; i++)
eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
}
// add on force corrections
double ffact = qscale * (-4.0*MY_PI/volume);
double **f = atom->f;
for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]);
}
/* ----------------------------------------------------------------------
memory usage of local arrays
------------------------------------------------------------------------- */
double Ewald::memory_usage()
{
double bytes = 3 * kmax3d * sizeof(int);
bytes += (1 + 3 + 6) * kmax3d * sizeof(double);
bytes += 4 * kmax3d * sizeof(double);
bytes += nmax*3 * sizeof(double);
bytes += 2 * (2*kmax+1)*3*nmax * sizeof(double);
return bytes;
}
/* ----------------------------------------------------------------------
group-group interactions
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
compute the Ewald total long-range force and energy for groups A and B
------------------------------------------------------------------------- */
void Ewald::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag)
{
if (slabflag && triclinic)
error->all(FLERR,"Cannot (yet) use K-space slab "
"correction with compute group/group for triclinic systems");
int i,k;
if (!group_allocate_flag) {
allocate_groups();
group_allocate_flag = 1;
}
e2group = 0.0; //energy
f2group[0] = 0.0; //force in x-direction
f2group[1] = 0.0; //force in y-direction
f2group[2] = 0.0; //force in z-direction
// partial and total structure factors for groups A and B
for (k = 0; k < kcount; k++) {
// group A
sfacrl_A[k] = 0.0;
sfacim_A[k] = 0.0;
sfacrl_A_all[k] = 0.0;
sfacim_A_all[k] = 0;
// group B
sfacrl_B[k] = 0.0;
sfacim_B[k] = 0.0;
sfacrl_B_all[k] = 0.0;
sfacim_B_all[k] = 0.0;
}
double *q = atom->q;
int nlocal = atom->nlocal;
int *mask = atom->mask;
int kx,ky,kz;
double cypz,sypz,exprl,expim;
// partial structure factors for groups A and B on each processor
for (k = 0; k < kcount; k++) {
kx = kxvecs[k];
ky = kyvecs[k];
kz = kzvecs[k];
for (i = 0; i < nlocal; i++) {
if (!((mask[i] & groupbit_A) && (mask[i] & groupbit_B)))
if (AA_flag) continue;
if ((mask[i] & groupbit_A) || (mask[i] & groupbit_B)) {
cypz = cs[ky][1][i]*cs[kz][2][i] - sn[ky][1][i]*sn[kz][2][i];
sypz = sn[ky][1][i]*cs[kz][2][i] + cs[ky][1][i]*sn[kz][2][i];
exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
// group A
if (mask[i] & groupbit_A) {
sfacrl_A[k] += q[i]*exprl;
sfacim_A[k] += q[i]*expim;
}
// group B
if (mask[i] & groupbit_B) {
sfacrl_B[k] += q[i]*exprl;
sfacim_B[k] += q[i]*expim;
}
}
}
}
// total structure factor by summing over procs
MPI_Allreduce(sfacrl_A,sfacrl_A_all,kcount,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(sfacim_A,sfacim_A_all,kcount,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(sfacrl_B,sfacrl_B_all,kcount,MPI_DOUBLE,MPI_SUM,world);
MPI_Allreduce(sfacim_B,sfacim_B_all,kcount,MPI_DOUBLE,MPI_SUM,world);
const double qscale = qqrd2e * scale;
double partial_group;
// total group A <--> group B energy
// self and boundary correction terms are in compute_group_group.cpp
for (k = 0; k < kcount; k++) {
partial_group = sfacrl_A_all[k]*sfacrl_B_all[k] +
sfacim_A_all[k]*sfacim_B_all[k];
e2group += ug[k]*partial_group;
}
e2group *= qscale;
// total group A <--> group B force
for (k = 0; k < kcount; k++) {
partial_group = sfacim_A_all[k]*sfacrl_B_all[k] -
sfacrl_A_all[k]*sfacim_B_all[k];
f2group[0] += eg[k][0]*partial_group;
f2group[1] += eg[k][1]*partial_group;
if (slabflag != 2) f2group[2] += eg[k][2]*partial_group;
}
f2group[0] *= qscale;
f2group[1] *= qscale;
f2group[2] *= qscale;
// 2d slab correction
if (slabflag == 1)
slabcorr_groups(groupbit_A, groupbit_B, AA_flag);
}
/* ----------------------------------------------------------------------
Slab-geometry correction term to dampen inter-slab interactions between
periodically repeating slabs. Yields good approximation to 2D Ewald if
adequate empty space is left between repeating slabs (J. Chem. Phys.
111, 3155). Slabs defined here to be parallel to the xy plane. Also
extended to non-neutral systems (J. Chem. Phys. 131, 094107).
------------------------------------------------------------------------- */
void Ewald::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
{
// compute local contribution to global dipole moment
double *q = atom->q;
double **x = atom->x;
double zprd = domain->zprd;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double qsum_A = 0.0;
double qsum_B = 0.0;
double dipole_A = 0.0;
double dipole_B = 0.0;
double dipole_r2_A = 0.0;
double dipole_r2_B = 0.0;
for (int i = 0; i < nlocal; i++) {
if (!((mask[i] & groupbit_A) && (mask[i] & groupbit_B)))
if (AA_flag) continue;
if (mask[i] & groupbit_A) {
qsum_A += q[i];
dipole_A += q[i]*x[i][2];
dipole_r2_A += q[i]*x[i][2]*x[i][2];
}
if (mask[i] & groupbit_B) {
qsum_B += q[i];
dipole_B += q[i]*x[i][2];
dipole_r2_B += q[i]*x[i][2]*x[i][2];
}
}
// sum local contributions to get total charge and global dipole moment
// for each group
double tmp;
MPI_Allreduce(&qsum_A,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsum_A = tmp;
MPI_Allreduce(&qsum_B,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
qsum_B = tmp;
MPI_Allreduce(&dipole_A,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
dipole_A = tmp;
MPI_Allreduce(&dipole_B,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
dipole_B = tmp;
MPI_Allreduce(&dipole_r2_A,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
dipole_r2_A = tmp;
MPI_Allreduce(&dipole_r2_B,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
dipole_r2_B = tmp;
// compute corrections
const double qscale = qqrd2e * scale;
const double efact = qscale * MY_2PI/volume;
e2group += efact * (dipole_A*dipole_B - 0.5*(qsum_A*dipole_r2_B +
qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd*zprd/12.0);
// add on force corrections
const double ffact = qscale * (-4.0*MY_PI/volume);
f2group[2] += ffact * (qsum_A*dipole_B - qsum_B*dipole_A);
}
/* ----------------------------------------------------------------------
allocate group-group memory that depends on # of K-vectors
------------------------------------------------------------------------- */
void Ewald::allocate_groups()
{
// group A
sfacrl_A = new double[kmax3d];
sfacim_A = new double[kmax3d];
sfacrl_A_all = new double[kmax3d];
sfacim_A_all = new double[kmax3d];
// group B
sfacrl_B = new double[kmax3d];
sfacim_B = new double[kmax3d];
sfacrl_B_all = new double[kmax3d];
sfacim_B_all = new double[kmax3d];
}
/* ----------------------------------------------------------------------
deallocate group-group memory that depends on # of K-vectors
------------------------------------------------------------------------- */
void Ewald::deallocate_groups()
{
// group A
delete [] sfacrl_A;
delete [] sfacim_A;
delete [] sfacrl_A_all;
delete [] sfacim_A_all;
// group B
delete [] sfacrl_B;
delete [] sfacim_B;
delete [] sfacrl_B_all;
delete [] sfacim_B_all;
}
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