simplify code and plug some memory leaks

src/ML-POD/pair_mlpod.cpp

@@ -36,7 +36,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairMLPOD::PairMLPOD(LAMMPS *lmp) : Pair(lmp), podptr(nullptr)
+PairMLPOD::PairMLPOD(LAMMPS *lmp)
+  : Pair(lmp), gd(nullptr), gdall(nullptr), podcoeff(nullptr), newpodcoeff(nullptr),
+    energycoeff(nullptr), forcecoeff(nullptr), podptr(nullptr)
 {
   single_enable = 0;
   restartinfo = 0;
@@ -49,7 +51,6 @@ PairMLPOD::PairMLPOD(LAMMPS *lmp) : Pair(lmp), podptr(nullptr)
   nij=0;
   nijmax=0;
   szd=0;
-  podptr = nullptr;
   tmpmem = nullptr;
   typeai = nullptr;
   numneighsum = nullptr;
@@ -65,10 +66,11 @@ PairMLPOD::PairMLPOD(LAMMPS *lmp) : Pair(lmp), podptr(nullptr)
 
 PairMLPOD::~PairMLPOD()
 {
-  free_memory();
+  free_tempmemory();
   memory->destroy(podcoeff);
   memory->destroy(newpodcoeff);
   memory->destroy(gd);
+  memory->destroy(gdall);
   memory->destroy(energycoeff);
   memory->destroy(forcecoeff);
 
@@ -77,7 +79,6 @@ PairMLPOD::~PairMLPOD()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    memory->destroy(scale);
   }
 }
 
@@ -175,13 +176,11 @@ void PairMLPOD::settings(int narg, char ** /* arg */)
 void PairMLPOD::coeff(int narg, char **arg)
 {
   int n = atom->ntypes;
+  memory->destroy(setflag);
   memory->create(setflag,n+1,n+1,"pair:setflag");
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(scale,n+1,n+1,"pair:scale");
+  delete[] map;
   map = new int[n+1];
-  for (int ii = 0; ii < n+1; ii++)
-    for (int jj = 0; jj < n+1; jj++)
-      scale[ii][jj] = 1.0;
   allocated = 1;
 
   if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
@@ -195,6 +194,12 @@ void PairMLPOD::coeff(int narg, char **arg)
   podptr = new MLPOD(lmp, pod_file, coeff_file);
 
   if (coeff_file != "") {
+    memory->destroy(podcoeff);
+    memory->destroy(newpodcoeff);
+    memory->destroy(energycoeff);
+    memory->destroy(forcecoeff);
+    memory->destroy(gd);
+    memory->destroy(gdall);
     memory->create(podcoeff, podptr->pod.nd, "pair:podcoeff");
     memory->create(newpodcoeff, podptr->pod.nd, "pair:newpodcoeff");
     memory->create(energycoeff, podptr->pod.nd1234, "pair:energycoeff");
@@ -231,7 +236,6 @@ void PairMLPOD::init_style()
 double PairMLPOD::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-    scale[j][i] = scale[i][j];
   return podptr->pod.rcut;
 }
 
@@ -258,11 +262,6 @@ void PairMLPOD::free_tempmemory()
   memory->destroy(tmpmem);
 }
 
-void PairMLPOD::free_memory()
-{
-  free_tempmemory();
-}
-
 void PairMLPOD::allocate_tempmemory()
 {
   memory->create(rij, dim*nijmax, "pair:rij");
@@ -276,11 +275,6 @@ void PairMLPOD::allocate_tempmemory()
   memory->create(tmpmem, szd, "pair:tmpmem");
 }
 
-void PairMLPOD::allocate_memory()
-{
-  allocate_tempmemory();
-}
-
 void PairMLPOD::estimate_tempmemory()
 {
   int nrbf2 = podptr->pod.nbf2;

src/ML-POD/pair_mlpod.h

@@ -49,9 +49,6 @@ class PairMLPOD : public Pair {
   void free_tempmemory();
   void allocate_tempmemory();
 
-  void free_memory();
-  void allocate_memory();
-
   void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *map, int *numneigh,
                         int i);
 
@@ -74,8 +71,6 @@ class PairMLPOD : public Pair {
   int *aj;             // IDs of atoms J for all pairs (I, J)
   int *ti;             // types of atoms I for all pairs (I, J)
   int *tj;             // types of atoms J  for all pairs (I, J)
-
-  double **scale;    // for thermodynamic integration
 };
 
 }    // namespace LAMMPS_NS