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added tfac_insert keyword and changed molecule insertion velocities PRNG

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14110 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-10-13 15:54:51 +00:00
parent 39e8123a02
commit 537e951c6d
2 changed files with 13 additions and 8 deletions
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20
src/MC/fix_gcmc.cpp
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@ -240,6 +240,7 @@ void FixGCMC::options(int narg, char **arg)
grouptypes = NULL;
grouptypebits = NULL;
energy_intra = 0.0;
tfac_insert = 1.0;
int iarg = 0;
while (iarg < narg) {
@ -330,6 +331,10 @@ void FixGCMC::options(int narg, char **arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
energy_intra = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"tfac_insert") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
tfac_insert = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else error->all(FLERR,"Illegal fix gcmc command");
}
}
@ -530,7 +535,6 @@ void FixGCMC::init()
onemols[imol]->compute_mass();
onemols[imol]->compute_com();
gas_mass = onemols[imol]->masstotal;
printf("gas_mass = %g\n",gas_mass);
for (int i = 0; i < onemols[imol]->natoms; i++) {
onemols[imol]->x[i][0] -= onemols[imol]->com[0];
onemols[imol]->x[i][1] -= onemols[imol]->com[1];
@ -566,7 +570,7 @@ void FixGCMC::init()
double lambda = sqrt(force->hplanck*force->hplanck/
(2.0*MY_PI*gas_mass*force->mvv2e*
force->boltz*reservoir_temperature));
sigma = sqrt(force->boltz*reservoir_temperature/gas_mass/force->mvv2e);
sigma = sqrt(force->boltz*reservoir_temperature*tfac_insert/gas_mass/force->mvv2e);
zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
if (pressure_flag) zz = pressure*fugacity_coeff*beta/force->nktv2p;
@ -1272,9 +1276,9 @@ void FixGCMC::attempt_molecule_insertion()
int nlocalprev = atom->nlocal;
double vnew[3];
vnew[0] = random_unequal->gaussian()*sigma;
vnew[1] = random_unequal->gaussian()*sigma;
vnew[2] = random_unequal->gaussian()*sigma;
vnew[0] = random_equal->gaussian()*sigma;
vnew[1] = random_equal->gaussian()*sigma;
vnew[2] = random_equal->gaussian()*sigma;
for (int i = 0; i < natoms_per_molecule; i++) {
if (procflag[i]) {
@ -1897,9 +1901,9 @@ void FixGCMC::attempt_molecule_insertion_full()
MathExtra::quat_to_mat(quat,rotmat);
double vnew[3];
vnew[0] = random_unequal->gaussian()*sigma;
vnew[1] = random_unequal->gaussian()*sigma;
vnew[2] = random_unequal->gaussian()*sigma;
vnew[0] = random_equal->gaussian()*sigma;
vnew[1] = random_equal->gaussian()*sigma;
vnew[2] = random_equal->gaussian()*sigma;
for (int i = 0; i < natoms_per_molecule; i++) {
double xtmp[3];