Added intra_energy keyword (d2f90c7e) · Commits · 郑智淋 / lammps

src/MC/fix_gcmc.cpp

+16 −4

Original line number	Diff line number	Diff line
		@@ -234,6 +234,7 @@ void FixGCMC::options(int narg, char **arg)
		grouptypestrings = NULL;
		grouptypes = NULL;
		grouptypebits = NULL;
		energy_intra = 0.0;

		int iarg = 0;
		while (iarg < narg) {
		@@ -320,6 +321,10 @@ void FixGCMC::options(int narg, char **arg)
		strcpy(grouptypestrings[ngrouptypes],arg[iarg+2]);
		ngrouptypes++;
		iarg += 3;
		} else if (strcmp(arg[iarg],"intra_energy") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
		energy_intra = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else error->all(FLERR,"Illegal fix gcmc command");
		}
		}
		@@ -1674,8 +1679,11 @@ void FixGCMC::attempt_molecule_deletion_full()
		if (force->kspace) force->kspace->qsum_qsq();
		double energy_after = energy_full();

		if (random_equal->uniform() <
		ngasexp(beta(energy_before - energy_after))/(zzvolumenatoms_per_molecule)) {
		// energy_before corrected by energy_intra

		double deltaphi = ngasexp(beta((energy_before - energy_intra) - energy_after))/(zzvolumenatoms_per_molecule);

		if (random_equal->uniform() < deltaphi) {
		int i = 0;
		while (i < atom->nlocal) {
		if (atom->molecule[i] == deletion_molecule) {
		@@ -1827,8 +1835,12 @@ void FixGCMC::attempt_molecule_insertion_full()
		if (force->kspace) force->kspace->qsum_qsq();
		double energy_after = energy_full();

		if (random_equal->uniform() < zzvolumenatoms_per_molecule*
		exp(beta*(energy_before - energy_after))/(ngas + natoms_per_molecule)) {
		// energy_after corrected by energy_intra

		double deltaphi = zzvolumenatoms_per_molecule*
		exp(beta*(energy_before - (energy_after - energy_intra)))/(ngas + natoms_per_molecule);

		if (random_equal->uniform() < deltaphi) {

		ninsertion_successes += 1.0;
		energy_stored = energy_after;

src/MC/fix_gcmc.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -112,6 +112,8 @@ class FixGCMC : public Fix {
		double **atom_coord;
		imageint imagetmp;

		double energy_intra;

		class Pair *pair;

		class RanPark *random_equal;

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