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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7262 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-12-01 15:47:17 +00:00
parent 8f728e4823
commit ba728e5e07
17 changed files with 115 additions and 85 deletions
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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;
}
/* ----------------------------------------------------------------------