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Update the eflag_global & eflag_atom

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Update the eflag_global & eflag_atom use based on
the flag use in LAMMPS.
This commit is contained in:
Yaser Afshar
2020-12-15 15:22:24 -06:00
parent 1fee2add51
commit df58a1fc5f
1 changed files with 10 additions and 10 deletions
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20
src/KIM/pair_kim.cpp
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@ -890,7 +890,7 @@ void PairKIM::set_argument_pointers()
KIM_SUPPORT_STATUS_notSupported)) {
if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
KIM_SUPPORT_STATUS_required)
|| (eflag_global == 1)) {
|| (eflag_global != 0)) {
kimerror = kimerror ||
KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,&(eng_vdwl));
@ -905,7 +905,7 @@ void PairKIM::set_argument_pointers()
// Set KIM pointer appropriately for particalEnergy
if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
KIM_SUPPORT_STATUS_required)
&& (eflag_atom != 1)) {
&& (eflag_atom == 0)) {
// reallocate per-atom energy array if necessary
if (atom->nmax > maxeatom) {
maxeatom = atom->nmax;
@ -916,13 +916,13 @@ void PairKIM::set_argument_pointers()
if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
KIM_SUPPORT_STATUS_optional)
&& (eflag_atom != 1)) {
&& (eflag_atom == 0)) {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy,
static_cast<double *>(nullptr));
} else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleEnergy,
KIM_SUPPORT_STATUS_notSupported)) {
KIM_SUPPORT_STATUS_notSupported)) {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, eatom);
}
@ -940,9 +940,9 @@ void PairKIM::set_argument_pointers()
}
// Set KIM pointer appropriately for particleVirial
if ((vflag_atom == 0) &&
KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
KIM_SUPPORT_STATUS_required)) {
if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
KIM_SUPPORT_STATUS_required)
&& (vflag_atom == 0)) {
// reallocate per-atom virial array if necessary
if (atom->nmax > maxvatom) {
maxvatom = atom->nmax;
@ -951,9 +951,9 @@ void PairKIM::set_argument_pointers()
}
}
if ((vflag_atom == 0) &&
KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
KIM_SUPPORT_STATUS_optional)) {
if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
KIM_SUPPORT_STATUS_optional)
&& (vflag_atom == 0)) {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,