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Added intra_energy keyword 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13459 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-05-11 23:16:44 +00:00
parent 1f21a5dcc4
commit d2f90c7e0c
2 changed files with 18 additions and 4 deletions
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20
src/MC/fix_gcmc.cpp
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@ -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() <
ngas*exp(beta*(energy_before - energy_after))/(zz*volume*natoms_per_molecule)) {
// energy_before corrected by energy_intra
double deltaphi = ngas*exp(beta*((energy_before - energy_intra) - energy_after))/(zz*volume*natoms_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() < zz*volume*natoms_per_molecule*
exp(beta*(energy_before - energy_after))/(ngas + natoms_per_molecule)) {
// energy_after corrected by energy_intra
double deltaphi = zz*volume*natoms_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;

2
src/MC/fix_gcmc.h
View File

@ -112,6 +112,8 @@ class FixGCMC : public Fix {
double **atom_coord;
imageint imagetmp;
double energy_intra;
class Pair *pair;
class RanPark *random_equal;