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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5099 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-10-22 21:25:05 +00:00
parent 1d39d319af
commit 8372b98a29
14 changed files with 82 additions and 56 deletions
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29
src/KSPACE/pppm.cpp
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@ -132,10 +132,12 @@ void PPPM::init()
// extract short-range Coulombic cutoff from pair style
qqrd2e = force->qqrd2e;
scale = 1.0;
if (force->pair == NULL)
error->all("KSpace style is incompatible with Pair style");
double *p_cutoff = (double *) force->pair->extract("cut_coul");
int itmp;
double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
if (p_cutoff == NULL)
error->all("KSpace style is incompatible with Pair style");
cutoff = *p_cutoff;
@ -147,11 +149,11 @@ void PPPM::init()
if (strcmp(force->kspace_style,"pppm/tip4p") == 0) {
if (force->pair == NULL)
error->all("KSpace style is incompatible with Pair style");
double *p_qdist = (double *) force->pair->extract("qdist");
int *p_typeO = (int *) force->pair->extract("typeO");
int *p_typeH = (int *) force->pair->extract("typeH");
int *p_typeA = (int *) force->pair->extract("typeA");
int *p_typeB = (int *) force->pair->extract("typeB");
double *p_qdist = (double *) force->pair->extract("qdist",itmp);
int *p_typeO = (int *) force->pair->extract("typeO",itmp);
int *p_typeH = (int *) force->pair->extract("typeH",itmp);
int *p_typeA = (int *) force->pair->extract("typeA",itmp);
int *p_typeB = (int *) force->pair->extract("typeB",itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all("KSpace style is incompatible with Pair style");
qdist = *p_qdist;
@ -694,7 +696,7 @@ void PPPM::compute(int eflag, int vflag)
energy *= 0.5*volume;
energy -= g_ewald*qsqsum/1.772453851 +
0.5*PI*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qqrd2e;
energy *= qqrd2e*scale;
}
// sum virial across procs
@ -702,7 +704,7 @@ 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*volume*virial_all[i];
for (i = 0; i < 6; i++) virial[i] = 0.5*qqrd2e*scale*volume*virial_all[i];
}
// 2d slab correction
@ -1680,7 +1682,6 @@ void PPPM::fieldforce()
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) {
nx = part2grid[i][0];
ny = part2grid[i][1];
nz = part2grid[i][2];
@ -1709,9 +1710,9 @@ void PPPM::fieldforce()
// convert E-field to force
f[i][0] += qqrd2e*q[i]*ek[0];
f[i][1] += qqrd2e*q[i]*ek[1];
f[i][2] += qqrd2e*q[i]*ek[2];
f[i][0] += qqrd2e*scale * q[i]*ek[0];
f[i][1] += qqrd2e*scale * q[i]*ek[1];
f[i][2] += qqrd2e*scale * q[i]*ek[2];
}
}
@ -1854,14 +1855,14 @@ void PPPM::slabcorr(int eflag)
double e_slabcorr = 2.0*PI*dipole_all*dipole_all/volume;
if (eflag) energy += qqrd2e*e_slabcorr;
if (eflag) energy += qqrd2e*scale * e_slabcorr;
// add on force corrections
double ffact = -4.0*PI*dipole_all/volume;
double **f = atom->f;
for (int i = 0; i < nlocal; i++) f[i][2] += qqrd2e*q[i]*ffact;
for (int i = 0; i < nlocal; i++) f[i][2] += qqrd2e*scale * q[i]*ffact;
}
/* ----------------------------------------------------------------------