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use only one consistent definitions of qqrd2e (from Force)

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This commit is contained in:
Axel Kohlmeyer
2011-11-01 16:58:41 -04:00
parent 7807793fdc
commit 95306f83b4
10 changed files with 59 additions and 41 deletions
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20
src/KSPACE/ewald.cpp
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@ -95,7 +95,6 @@ void Ewald::init()
// extract short-range Coulombic cutoff from pair style
qqrd2e = force->qqrd2e;
scale = 1.0;
if (force->pair == NULL)
@ -270,10 +269,12 @@ void Ewald::compute(int eflag, int vflag)
// convert E-field to force
const double qscale = force->qqrd2e * scale;
for (i = 0; i < nlocal; i++) {
f[i][0] += qqrd2e*scale * q[i]*ek[i][0];
f[i][1] += qqrd2e*scale * q[i]*ek[i][1];
f[i][2] += qqrd2e*scale * q[i]*ek[i][2];
f[i][0] += qscale * q[i]*ek[i][0];
f[i][1] += qscale * q[i]*ek[i][1];
f[i][2] += qscale * q[i]*ek[i][2];
}
// energy if requested
@ -284,7 +285,7 @@ void Ewald::compute(int eflag, int vflag)
sfacim_all[k]*sfacim_all[k]);
energy -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qqrd2e*scale;
energy *= qscale;
}
// virial if requested
@ -295,7 +296,7 @@ void Ewald::compute(int eflag, int vflag)
uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]);
for (n = 0; n < 6; n++) virial[n] += uk*vg[k][n];
}
for (n = 0; n < 6; n++) virial[n] *= qqrd2e*scale;
for (n = 0; n < 6; n++) virial[n] *= qscale;
}
if (slabflag) slabcorr(eflag);
@ -817,16 +818,17 @@ void Ewald::slabcorr(int eflag)
// compute corrections
double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
const double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
const double qscale = force->qqrd2e * scale;
if (eflag) energy += qqrd2e*scale * e_slabcorr;
if (eflag) energy += qscale * e_slabcorr;
// add on force corrections
double ffact = -4.0*MY_PI*dipole_all/volume;
double **f = atom->f;
for (int i = 0; i < nlocal; i++) f[i][2] += qqrd2e*scale * q[i]*ffact;
for (int i = 0; i < nlocal; i++) f[i][2] += qscale * q[i]*ffact;
}
/* ----------------------------------------------------------------------

1
src/KSPACE/ewald.h
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@ -36,7 +36,6 @@ class Ewald : public KSpace {
protected:
double precision;
int kcount,kmax,kmax3d,kmax_created;
double qqrd2e;
double gsqmx,qsum,qsqsum,volume;
int nmax;

16
src/KSPACE/pppm.cpp
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@ -139,7 +139,6 @@ void PPPM::init()
// extract short-range Coulombic cutoff from pair style
qqrd2e = force->qqrd2e;
scale = 1.0;
if (force->pair == NULL)
@ -714,6 +713,8 @@ void PPPM::compute(int eflag, int vflag)
// sum energy across procs and add in volume-dependent term
const double qscale = force->qqrd2e * scale;
if (eflag) {
double energy_all;
MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
@ -722,7 +723,7 @@ void PPPM::compute(int eflag, int vflag)
energy *= 0.5*volume;
energy -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qqrd2e*scale;
energy *= qscale;
}
// sum virial across procs
@ -730,7 +731,7 @@ void PPPM::compute(int eflag, int vflag)
if (vflag) {
double virial_all[6];
MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) virial[i] = 0.5*qqrd2e*scale*volume*virial_all[i];
for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
}
// 2d slab correction
@ -1734,7 +1735,7 @@ void PPPM::fieldforce()
}
// convert E-field to force
const double qfactor = qqrd2e*scale*q[i];
const double qfactor = force->qqrd2e * scale * q[i];
f[i][0] += qfactor*ekx;
f[i][1] += qfactor*eky;
f[i][2] += qfactor*ekz;
@ -1887,16 +1888,17 @@ void PPPM::slabcorr(int eflag)
// compute corrections
double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
const double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
const double qscale = force->qqrd2e * scale;
if (eflag) energy += qqrd2e*scale * e_slabcorr;
if (eflag) energy += qscale * e_slabcorr;
// add on force corrections
double ffact = -4.0*MY_PI*dipole_all/volume;
double **f = atom->f;
for (int i = 0; i < nlocal; i++) f[i][2] += qqrd2e*scale * q[i]*ffact;
for (int i = 0; i < nlocal; i++) f[i][2] += qscale * q[i]*ffact;
}
/* ----------------------------------------------------------------------

1
src/KSPACE/pppm.h
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@ -51,7 +51,6 @@ class PPPM : public KSpace {
int nfactors;
int *factors;
double qsum,qsqsum;
double qqrd2e;
double cutoff;
double volume;
double delxinv,delyinv,delzinv,delvolinv;

16
src/KSPACE/pppm_cg.cpp
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@ -23,6 +23,7 @@
#include "atom.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "pppm_cg.h"
@ -172,6 +173,8 @@ void PPPMCG::compute(int eflag, int vflag)
// sum energy across procs and add in volume-dependent term
const double qscale = force->qqrd2e * scale;
if (eflag) {
double energy_all;
MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
@ -180,7 +183,7 @@ void PPPMCG::compute(int eflag, int vflag)
energy *= 0.5*volume;
energy -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qqrd2e*scale;
energy *= qscale;
}
// sum virial across procs
@ -188,7 +191,7 @@ void PPPMCG::compute(int eflag, int vflag)
if (vflag) {
double virial_all[6];
MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) virial[i] = 0.5*qqrd2e*scale*volume*virial_all[i];
for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
}
// 2d slab correction
@ -341,7 +344,7 @@ void PPPMCG::fieldforce()
}
// convert E-field to force
const double qfactor = qqrd2e*scale*q[i];
const double qfactor = force->qqrd2e * scale * q[i];
f[i][0] += qfactor*ekx;
f[i][1] += qfactor*eky;
f[i][2] += qfactor*ekz;
@ -375,13 +378,14 @@ void PPPMCG::slabcorr(int eflag)
// compute corrections
double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
const double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
const double qscale = force->qqrd2e * scale;
if (eflag) energy += qqrd2e*scale * e_slabcorr;
if (eflag) energy += qscale * e_slabcorr;
// add on force corrections
double ffact = -4.0*MY_PI*dipole_all/volume * qqrd2e * scale;
const double ffact = -4.0*MY_PI*dipole_all/volume * qscale;
double **f = atom->f;
for (int j = 0; j < num_charged; j++) {

3
src/KSPACE/pppm_tip4p.cpp
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@ -19,6 +19,7 @@
#include "pppm_tip4p.h"
#include "atom.h"
#include "domain.h"
#include "force.h"
#include "memory.h"
#include "error.h"
@ -205,7 +206,7 @@ void PPPMTIP4P::fieldforce()
}
// convert E-field to force
const double qfactor = qqrd2e*scale*q[i];
const double qfactor = force->qqrd2e * scale * q[i];
if (type[i] != typeO) {
f[i][0] += qfactor*ekx;
f[i][1] += qfactor*eky;

22
src/USER-EWALDN/ewald_n.cpp
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@ -87,7 +87,6 @@ void EwaldN::init()
error->all(FLERR,"Incorrect boundaries with slab EwaldN");
}
qqrd2e = force->qqrd2e; // check pair_style
scale = 1.0;
//mumurd2e = force->mumurd2e;
//dielectric = force->dielectric;
@ -368,9 +367,11 @@ void EwaldN::init_self()
memset(energy_self, 0, EWALD_NFUNCS*sizeof(double)); // self energy
memset(virial_self, 0, EWALD_NFUNCS*sizeof(double));
const double qscale = force->qqrd2e * scale;
if (function[0]) { // 1/r
virial_self[0] = -0.5*M_PI*qqrd2e*scale/(g2*volume)*sum[0].x*sum[0].x;
energy_self[0] = sum[0].x2*qqrd2e*scale*g1/sqrt(M_PI)-virial_self[0];
virial_self[0] = -0.5*M_PI*qscale/(g2*volume)*sum[0].x*sum[0].x;
energy_self[0] = sum[0].x2*qscale*g1/sqrt(M_PI)-virial_self[0];
}
if (function[1]) { // geometric 1/r^6
virial_self[1] = M_PI*sqrt(M_PI)*g3/(6.0*volume)*sum[1].x*sum[1].x;
@ -484,8 +485,9 @@ void EwaldN::compute_force()
complex *cek, zc, zx, zxy;
double *f = atom->f[0], *fn = f+3*atom->nlocal, *q = atom->q, *t = NULL;
double *mu = atom->mu ? atom->mu[0] : NULL;
const double qscale = force->qqrd2e * scale;
double *ke, c[EWALD_NFUNCS] = {
8.0*M_PI*qqrd2e*scale/volume, 2.0*M_PI*sqrt(M_PI)/(12.0*volume),
8.0*M_PI*qscale/volume, 2.0*M_PI*sqrt(M_PI)/(12.0*volume),
2.0*M_PI*sqrt(M_PI)/(192.0*volume), 8.0*M_PI*mumurd2e/volume};
double kt = 4.0*pow(g_ewald, 3.0)/3.0/sqrt(M_PI)/c[3];
int i, kx, ky, lbytes = (2*nbox+1)*sizeof(cvector), *type = atom->type;
@ -587,8 +589,9 @@ void EwaldN::compute_energy(int eflag)
complex *cek = cek_global;
double *ke = kenergy;
const double qscale = force->qqrd2e * scale;
double c[EWALD_NFUNCS] = {
4.0*M_PI*qqrd2e*scale/volume, 2.0*M_PI*sqrt(M_PI)/(24.0*volume),
4.0*M_PI*qscale/volume, 2.0*M_PI*sqrt(M_PI)/(24.0*volume),
2.0*M_PI*sqrt(M_PI)/(192.0*volume), 4.0*M_PI*mumurd2e/volume};
double sum[EWALD_NFUNCS];
int func[EWALD_NFUNCS];
@ -625,8 +628,9 @@ void EwaldN::compute_virial(int vflag)
complex *cek = cek_global;
double *kv = kvirial;
const double qscale = force->qqrd2e * scale;
double c[EWALD_NFUNCS] = {
4.0*M_PI*qqrd2e*scale/volume, 2.0*M_PI*sqrt(M_PI)/(24.0*volume),
4.0*M_PI*qscale/volume, 2.0*M_PI*sqrt(M_PI)/(24.0*volume),
2.0*M_PI*sqrt(M_PI)/(192.0*volume), 4.0*M_PI*mumurd2e/volume};
shape sum[EWALD_NFUNCS];
int func[EWALD_NFUNCS];
@ -685,14 +689,16 @@ void EwaldN::compute_slabcorr(int eflag)
while ((x+=3)<xn) dipole += *x * *(q++);
MPI_Allreduce(&dipole, &dipole_all, 1, MPI_DOUBLE, MPI_SUM, world);
const double qscale = force->qqrd2e * scale;
double ffact = -4.0*M_PI*qqrd2e*scale*dipole_all/volume;
double ffact = -4.0*M_PI*qscale*dipole_all/volume;
double *f = atom->f[0]-1, *fn = f+3*atom->nlocal-3;
q = atom->q;
while ((f+=3)<fn) *f += ffact* *(q++);
if (eflag) // energy correction
energy += qqrd2e*scale*(2.0*M_PI*dipole_all*dipole_all/volume);
energy += qscale*(2.0*M_PI*dipole_all*dipole_all/volume);
}

2
src/USER-EWALDN/ewald_n.h
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@ -57,7 +57,7 @@ class EwaldN : public KSpace {
hvector *hvec;
kvector *kvec;
double qqrd2e, mumurd2e, dielectric, *B, volume;
double mumurd2e, dielectric, *B, volume;
struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
complex *cek_local, *cek_global;

10
src/USER-OMP/ewald_omp.cpp
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@ -19,6 +19,7 @@
#include "ewald_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include <math.h>
@ -125,9 +126,10 @@ void EwaldOMP::compute(int eflag, int vflag)
}
// convert E-field to force
const double qscale = force->qqrd2e * scale;
for (i = ifrom; i < ito; i++) {
const double fac = qqrd2e*scale*q[i];
const double fac = qscale*q[i];
f[i][0] += fac*ek[i][0];
f[i][1] += fac*ek[i][1];
f[i][2] += fac*ek[i][2];
@ -146,7 +148,7 @@ void EwaldOMP::compute(int eflag, int vflag)
eng_tmp -= g_ewald*qsqsum/MY_PIS +
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
eng_tmp *= qqrd2e*scale;
eng_tmp *= qscale;
energy = eng_tmp;
}
@ -160,7 +162,7 @@ void EwaldOMP::compute(int eflag, int vflag)
for (i = 0; i < 6; i++) v[i] += uk*vg[k][i];
}
for (i = 0; i < 6; i++) virial[i] = v[i] * qqrd2e*scale;
for (i = 0; i < 6; i++) virial[i] = v[i] * qscale;
}
}
@ -180,7 +182,7 @@ void EwaldOMP::eik_dot_r()
const int nthreads = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel
#pragma omp parallel default(none)
#endif
{
int i,ifrom,ito,k,l,m,n,ic,tid;

9
src/USER-OMP/pppm_omp.cpp
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@ -18,6 +18,7 @@
#include "pppm_omp.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include <string.h>
@ -112,7 +113,7 @@ static void data_reduce_fft(FFT_SCALAR *dall, int nall, int nthreads, int ndim,
void PPPMOMP::deallocate()
{
PPPM::deallocate();
for (int i; i < comm->nthreads; ++i) {
for (int i=0; i < comm->nthreads; ++i) {
ThrData * thr = fix->get_thr(i);
double ** rho1d_thr = static_cast<double **>(thr->get_rho1d());
memory->destroy2d_offset(rho1d_thr,-order/2);
@ -153,7 +154,7 @@ void PPPMOMP::make_rho()
const int nthreads = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel default(none) shared(atom,fix,density_brick,part2grid,boxlo,delxinv,delyinv,delzinv,delvolinv,ngrid,nlower,nupper,shiftone,nxlo_out,nylo_out,nzhi_out,nzlo_out)
{
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
@ -233,6 +234,8 @@ void PPPMOMP::fieldforce()
const double * const q = atom->q;
const double * const * const x = atom->x;
const int nthreads = comm->nthreads;
const double qqrd2e = force->qqrd2e;
#if defined(_OPENMP)
#pragma omp parallel default(none)
@ -240,7 +243,7 @@ void PPPMOMP::fieldforce()
// each thread works on a fixed chunk of atoms.
const int tid = omp_get_thread_num();
const int inum = atom->nlocal;
const int idelta = 1 + inum/comm->nthreads;
const int idelta = 1 + inum/nthreads;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
#else