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This commit is contained in:
Aidan Thompson
2025-01-11 12:32:45 -07:00
parent 69e1bbae04
commit a2f8e730a2
1 changed files with 57 additions and 60 deletions
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117
src/pair_hybrid_scaled.cpp
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@ -32,7 +32,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
{
nmaxfsum = -1;
nmaxscale = -1;
@ -138,7 +138,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
if (atomscaleflag && atom->nmax > nmaxscale) {
memory->destroy(atomscale);
nmaxscale = atom->nmax;
memory->create(fsum, nmaxscale, "pair:atomscale");
memory->create(atomscale, nmaxscale, "pair:atomscale");
}
// check if global component of incoming vflag = VIRIAL_FDOTR
@ -184,8 +184,8 @@ void PairHybridScaled::compute(int eflag, int vflag)
}
// add scaled forces to global sum
const double scale = scaleval[m];
if (atomvar[m] == -1) {
const double scale = scaleval[m];
for (i = 0; i < nall; ++i) {
fsum[i][0] += scale * f[i][0];
fsum[i][1] += scale * f[i][1];
@ -196,68 +196,66 @@ void PairHybridScaled::compute(int eflag, int vflag)
tsum[i][2] += scale * t[i][2];
}
}
restore_special(saved_special);
// jump to next sub-style if r-RESPA does not want global accumulated data
if (respaflag && !respa->tally_global) continue;
if (eflag_global) {
eng_vdwl += scale * styles[m]->eng_vdwl;
eng_coul += scale * styles[m]->eng_coul;
}
if (vflag_global) {
for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n];
}
if (eflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
double *eatom_substyle = styles[m]->eatom;
for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i];
}
if (vflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++)
for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
}
// substyles may be CENTROID_SAME or CENTROID_AVAIL
if (cvflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
double **cvatom_substyle = styles[m]->cvatom;
for (i = 0; i < n; i++)
for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
} else {
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++) {
for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
}
}
}
} else {
int igroupall = 0;
input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
for (i = 0; i < nall; ++i) {
const double scale = atomscale[i];
fsum[i][0] += scale * f[i][0];
fsum[i][1] += scale * f[i][1];
fsum[i][2] += scale * f[i][2];
const double ascale = atomscale[i];
fsum[i][0] += ascale * f[i][0];
fsum[i][1] += ascale * f[i][1];
fsum[i][2] += ascale * f[i][2];
if (atom->torque_flag) {
tsum[i][0] += scale * t[i][0];
tsum[i][1] += scale * t[i][1];
tsum[i][2] += scale * t[i][2];
tsum[i][0] += ascale * t[i][0];
tsum[i][1] += ascale * t[i][1];
tsum[i][2] += ascale * t[i][2];
}
}
}
restore_special(saved_special);
// jump to next sub-style if r-RESPA does not want global accumulated data
if (respaflag && !respa->tally_global) continue;
if (eflag_global) {
eng_vdwl += scale * styles[m]->eng_vdwl;
eng_coul += scale * styles[m]->eng_coul;
}
if (vflag_global) {
for (n = 0; n < 6; n++) virial[n] += scale * styles[m]->virial[n];
}
if (eflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
double *eatom_substyle = styles[m]->eatom;
for (i = 0; i < n; i++) eatom[i] += scale * eatom_substyle[i];
}
if (vflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++)
for (j = 0; j < 6; j++) vatom[i][j] += scale * vatom_substyle[i][j];
}
// substyles may be CENTROID_SAME or CENTROID_AVAIL
if (cvflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
double **cvatom_substyle = styles[m]->cvatom;
for (i = 0; i < n; i++)
for (j = 0; j < 9; j++) cvatom[i][j] += scale * cvatom_substyle[i][j];
} else {
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++) {
for (j = 0; j < 6; j++) { cvatom[i][j] += scale * vatom_substyle[i][j]; }
for (j = 6; j < 9; j++) { cvatom[i][j] += scale * vatom_substyle[i][j - 3]; }
}
}
}
}
// copy accumulated scaled forces to original force array
@ -275,7 +273,6 @@ void PairHybridScaled::compute(int eflag, int vflag)
delete[] saved_special;
if (vflag_fdotr) virial_fdotr_compute();
}
/* ----------------------------------------------------------------------
@ -352,7 +349,7 @@ void PairHybridScaled::settings(int narg, char **arg)
// first process scale factor or variable
// idx < 0 indicates constant value otherwise index in variable name list
// atomvar[k] != -1 indicates atom-style variable
// initialize atomvar[k] = -1 indicates atom-style variable
double val = 0.0;
int idx = -1;
@ -369,10 +366,10 @@ void PairHybridScaled::settings(int narg, char **arg)
}
} else {
val = utils::numeric(FLERR, arg[iarg], false, lmp);
atomvar[nstyles] = -1;
}
scaleval[nstyles] = val;
scaleidx[nstyles] = idx;
atomvar[nstyles] = -1;
++iarg;
if (utils::strmatch(arg[iarg], "^hybrid"))