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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11243 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-14 16:17:20 +00:00
parent 35814a93eb
commit a1ef01fc1a
99 changed files with 358 additions and 348 deletions
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8
src/MC/fix_gcmc.cpp
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@ -350,8 +350,8 @@ void FixGCMC::init()
zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
if (pressure_flag) zz = pressure*fugacity_coeff*beta/force->nktv2p;
imagetmp = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;
imagetmp = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
}
/* ----------------------------------------------------------------------
@ -659,7 +659,7 @@ void FixGCMC::attempt_molecule_rotation()
get_rotation_matrix(max_rotation_angle,&rot[0]);
double **x = atom->x;
tagint *image = atom->image;
imageint *image = atom->image;
double energy_after = 0.0;
int n = 0;
for (int i = 0; i < nlocal; i++) {
@ -814,7 +814,7 @@ void FixGCMC::attempt_molecule_insertion()
int k = 0;
double **x = atom->x;
double **v = atom->v;
tagint *image = atom->image;
imageint *image = atom->image;
int *molecule = atom->molecule;
int *tag = atom->tag;
for (int i = 0; i < natoms_per_molecule; i++) {