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fix gcmc units change for chemical potential

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This commit is contained in:
Steve Plimpton
2017-03-28 12:34:46 -06:00
parent 3dfe4505dd
commit 111d350a22
15 changed files with 287 additions and 135 deletions
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16
src/MC/fix_gcmc.cpp
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@ -432,7 +432,8 @@ void FixGCMC::init()
(force->pair == NULL) ||
(force->pair->single_enable == 0) ||
(force->pair_match("hybrid",0)) ||
(force->pair_match("eam",0))
(force->pair_match("eam",0)) ||
(force->pair->tail_flag)
) {
full_flag = true;
if (comm->me == 0)
@ -618,13 +619,18 @@ void FixGCMC::init()
}
// compute beta, lambda, sigma, and the zz factor
// For LJ units, lambda=1
beta = 1.0/(force->boltz*reservoir_temperature);
double lambda = sqrt(force->hplanck*force->hplanck/
(2.0*MY_PI*gas_mass*force->mvv2e*
if (strcmp(update->unit_style,"lj") == 0)
zz = exp(beta*chemical_potential);
else {
double lambda = sqrt(force->hplanck*force->hplanck/
(2.0*MY_PI*gas_mass*force->mvv2e*
force->boltz*reservoir_temperature));
zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
}
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;
imagezero = ((imageint) IMGMAX << IMG2BITS) |