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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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18
src/KIM/pair_kim.cpp
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@ -890,7 +890,7 @@ void PairKIM::set_argument_pointers()
KIM_SUPPORT_STATUS_notSupported)) { KIM_SUPPORT_STATUS_notSupported)) {
if (KIM_SupportStatus_Equal(kim_model_support_for_energy, if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
KIM_SUPPORT_STATUS_required) KIM_SUPPORT_STATUS_required)
|| (eflag_global == 1)) { || (eflag_global != 0)) {
kimerror = kimerror || kimerror = kimerror ||
KIM_ComputeArguments_SetArgumentPointerDouble( KIM_ComputeArguments_SetArgumentPointerDouble(
pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,&(eng_vdwl)); pargs,KIM_COMPUTE_ARGUMENT_NAME_partialEnergy,&(eng_vdwl));
@ -905,7 +905,7 @@ void PairKIM::set_argument_pointers()
// Set KIM pointer appropriately for particalEnergy // Set KIM pointer appropriately for particalEnergy
if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
KIM_SUPPORT_STATUS_required) KIM_SUPPORT_STATUS_required)
&& (eflag_atom != 1)) { && (eflag_atom == 0)) {
// reallocate per-atom energy array if necessary // reallocate per-atom energy array if necessary
if (atom->nmax > maxeatom) { if (atom->nmax > maxeatom) {
maxeatom = atom->nmax; maxeatom = atom->nmax;
@ -916,7 +916,7 @@ void PairKIM::set_argument_pointers()
if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy, if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
KIM_SUPPORT_STATUS_optional) KIM_SUPPORT_STATUS_optional)
&& (eflag_atom != 1)) { && (eflag_atom == 0)) {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs, pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy,
@ -940,9 +940,9 @@ void PairKIM::set_argument_pointers()
} }
// Set KIM pointer appropriately for particleVirial // Set KIM pointer appropriately for particleVirial
if ((vflag_atom == 0) && if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_required)
KIM_SUPPORT_STATUS_required)) { && (vflag_atom == 0)) {
// reallocate per-atom virial array if necessary // reallocate per-atom virial array if necessary
if (atom->nmax > maxvatom) { if (atom->nmax > maxvatom) {
maxvatom = atom->nmax; maxvatom = atom->nmax;
@ -951,9 +951,9 @@ void PairKIM::set_argument_pointers()
} }
} }
if ((vflag_atom == 0) && if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
KIM_SupportStatus_Equal(kim_model_support_for_particleVirial, KIM_SUPPORT_STATUS_optional)
KIM_SUPPORT_STATUS_optional)) { && (vflag_atom == 0)) {
kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble( kimerror = kimerror || KIM_ComputeArguments_SetArgumentPointerDouble(
pargs, pargs,
KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial,