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eliminate gradgradflag class member and use flag from data class instead

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This commit is contained in:
Axel Kohlmeyer
2023-02-20 12:48:03 -05:00
parent ba80af3bd9
commit c7eaee117e
3 changed files with 4 additions and 5 deletions
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6
src/ML-IAP/compute_mliap.cpp
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@ -55,7 +55,7 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
// default values
gradgradflag = 1;
int gradgradflag = 1;
// set flags for required keywords
@ -230,7 +230,7 @@ void ComputeMLIAP::compute_array()
descriptor->compute_descriptors(data);
if (gradgradflag == 1) {
if (data->gradgradflag == 1) {
// calculate double gradient w.r.t. parameters and descriptors
@ -240,7 +240,7 @@ void ComputeMLIAP::compute_array()
descriptor->compute_force_gradients(data);
} else if (gradgradflag == 0) {
} else if (data->gradgradflag == 0) {
// calculate descriptor gradients