ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

follow LAMMMPS' programming style more closely

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-05-15 01:58:45 -04:00
parent 17747a3c58
commit d584f2fe50
1 changed files with 12 additions and 30 deletions
Download Patch File Download Diff File Expand all files Collapse all files

42
src/KIM/pair_kim.cpp
View File

@ -251,43 +251,25 @@ void PairKIM::compute(int eflag, int vflag)
// compute via KIM model
int kimerror = KIM_Model_Compute(pkim, pargs);
if (kimerror) error->all(FLERR,"KIM Compute returned error {}", kimerror);
if (kimerror) error->all(FLERR, "KIM Compute returned error {}", kimerror);
// scale results for fix adapt if needed
if (scale_extracted)
{
if (eflag_global != 0)
{
eng_vdwl *= scale;
}
for (int i = 0; i < nall; i++)
{
if (eflag_atom != 0)
{
eatom[i] *= scale;
}
if (vflag_atom != 0)
{
for (int j = 0; j < 6; j++)
{
vatom[i][j] *= scale;
}
}
for (int j = 0; j < 3; j++)
{
atom->f[i][j] *= scale;
if (scale_extracted) {
if (eflag_global != 0) eng_vdwl *= scale;
for (int i = 0; i < nall; i++) {
if (eflag_atom != 0) eatom[i] *= scale;
if (vflag_atom != 0) {
for (int j = 0; j < 6; j++) vatom[i][j] *= scale;
}
for (int j = 0; j < 3; j++) atom->f[i][j] *= scale;
}
}
// compute virial before reverse comm!
if (vflag_global)
virial_fdotr_compute();
if (vflag_global) virial_fdotr_compute();
// if newton is off, perform reverse comm
if (!lmps_using_newton) {
comm->reverse_comm(this);
}
if (!lmps_using_newton) comm->reverse_comm(this);
if ((vflag_atom != 0) &&
KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
@ -1169,8 +1151,8 @@ std::string PairKIM::get_atom_type_list() { return atom_type_list; }
void *PairKIM::extract(const char *str, int &dim)
{
dim = 0;
if (strcmp(str,"scale") == 0)
dim = 0;
if (strcmp(str,"scale") == 0)
{
scale_extracted = true;
return (void *) &scale;