eliminate gradgradflag class member and use flag from data class instead

src/ML-IAP/compute_mliap.cpp

@@ -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
 

src/ML-IAP/compute_mliap.h

@@ -42,7 +42,6 @@ class ComputeMLIAP : public Compute {
   int ndescriptors;    // number of descriptors
   int nparams;         // number of model parameters per element
   int nelements;
-  int gradgradflag;    // 1 for graddesc, 0 for gamma
   class MLIAPModel *model;
   class MLIAPDescriptor *descriptor;
   class MLIAPData *data;

src/ML-IAP/mliap_data.h

@@ -44,6 +44,7 @@ class MLIAPData : protected Pointers {
   int ndescriptors;        // number of descriptors
   int nparams;             // number of model parameters per element
   int nelements;           // number of elements
+  int gradgradflag;        // 1 for graddesc, 0 for gamma, -1 for pair style
 
   // data structures for grad-grad list (gamma)
 
@@ -84,7 +85,6 @@ class MLIAPData : protected Pointers {
   int nmax;
   class NeighList *list;    // LAMMPS neighbor list
   int *map;                 // map LAMMPS types to [0,nelements)
-  int gradgradflag;         // 1 for graddesc, 0 for gamma, -1 for pair style
 };
 
 }    // namespace LAMMPS_NS