Commit1 JT 072619

- corrected warnings in cg and lbfgs
- removed unused variables in spin/dipole pair styles

src/SPIN/min_spin_oso_cg.cpp

@@ -512,7 +512,8 @@ void MinSpinOSO_CG::rodrigues_rotation(const double *upp_tr, double *out)
 void MinSpinOSO_CG::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
-    out[i] *= 0.0;
+    //out[i] *= 0.0;
+    out[i] = 0.0;
     for(int j = 0; j < 3; j++)
     out[i] += *(m + 3 * j + i) * v[j];
   }
@@ -627,7 +628,8 @@ int MinSpinOSO_CG::awc(double der_phi_0, double phi_0, double der_phi_j, double
   double sigma = 0.9;
 
   if ((phi_j<=phi_0+eps*fabs(phi_0)) &&
-      ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+      ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
+      (der_phi_j>=sigma*der_phi_0))
     return 1;
   else
     return 0;

src/SPIN/min_spin_oso_lbfgs.cpp

@@ -63,7 +63,7 @@ static const char cite_minstyle_spin_oso_lbfgs[] =
 /* ---------------------------------------------------------------------- */
 
 MinSpinOSO_LBFGS::MinSpinOSO_LBFGS(LAMMPS *lmp) :
-  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), ds(NULL), dy(NULL), rho(NULL), sp_copy(NULL)
+  Min(lmp), g_old(NULL), g_cur(NULL), p_s(NULL), rho(NULL), ds(NULL), dy(NULL), sp_copy(NULL)
 {
   if (lmp->citeme) lmp->citeme->add(cite_minstyle_spin_oso_lbfgs);
   nlocal_max = 0;
@@ -345,7 +345,6 @@ void MinSpinOSO_LBFGS::calc_search_direction()
   double sq_global = 0.0;
   double yy_global = 0.0;
   double yr_global = 0.0;
-  double beta_global = 0.0;
 
   int m_index = local_iter % num_mem; // memory index
   int c_ind = 0;
@@ -520,8 +519,6 @@ void MinSpinOSO_LBFGS::advance_spins()
 {
   int nlocal = atom->nlocal;
   double **sp = atom->sp;
-  double **fm = atom->fm;
-  double tdampx, tdampy, tdampz;
   double rot_mat[9]; // exponential of matrix made of search direction
   double s_new[3];
 
@@ -648,7 +645,8 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double *upp_tr, double *out)
 void MinSpinOSO_LBFGS::vm3(const double *m, const double *v, double *out)
 {
   for(int i = 0; i < 3; i++){
-    out[i] *= 0.0;
+    //out[i] *= 0.0;
+    out[i] = 0.0;
     for(int j = 0; j < 3; j++)
     out[i] += *(m + 3 * j + i) * v[j];
   }
@@ -762,7 +760,9 @@ int MinSpinOSO_LBFGS::awc(double der_phi_0, double phi_0, double der_phi_j, doub
   double delta = 0.1;
   double sigma = 0.9;
 
-  if ((phi_j<=phi_0+eps*fabs(phi_0)) && ((2.0*delta-1.0) * der_phi_0>=der_phi_j>=sigma*der_phi_0))
+  if ((phi_j<=phi_0+eps*fabs(phi_0)) && 
+     ((2.0*delta-1.0) * der_phi_0>=der_phi_j) &&
+     (der_phi_j>=sigma*der_phi_0))
     return 1;
   else
     return 0;

src/SPIN/min_spin_oso_lbfgs.h

@@ -34,14 +34,13 @@ class MinSpinOSO_LBFGS: public Min {
     void reset_vectors();
     int iterate(int);
   private:
-    int ireplica,nreplica; // for neb
+    int ireplica,nreplica; 	// for neb
     double *spvec;		// variables for atomic dof, as 1d vector
     double *fmvec;		// variables for atomic dof, as 1d vector
-    double *g_cur;  	// current gradient vector
+    double *g_old;  		// gradient vector at previous step
-    double *g_old;  	// gradient vector at previous step
+    double *g_cur;  		// current gradient vector
     double *p_s;  		// search direction vector
-    double **sp_copy;   // copy of the spins
+    int local_iter;     	// for neb
-    int local_iter;     // for neb
     int nlocal_max;		// max value of nlocal (for size of lists)
 
     void advance_spins();
@@ -54,14 +53,15 @@ class MinSpinOSO_LBFGS: public Min {
     int awc(double, double, double, double);
     void make_step(double, double *);
     double max_torque();
-    double der_e_cur;   // current derivative along search dir.
+    double der_e_cur;		// current derivative along search dir.
-    double der_e_pr;    // previous derivative along search dir.
+    double der_e_pr;    	// previous derivative along search dir.
-    int use_line_search; // use line search or not.
+    int use_line_search; 	// use line search or not.
     double maxepsrot;
 
-    double **ds;  		// change in rotation matrix between two iterations, da
-    double **dy;        // change in gradients between two iterations, dg
     double *rho;        // estimation of curvature
+    double **ds;	// change in rotation matrix between two iterations, da
+    double **dy;        // change in gradients between two iterations, dg
+    double **sp_copy;	// copy of the spins
     int num_mem;        // number of stored steps
     bigint last_negative;
 };

src/SPIN/pair_spin_dipole_cut.cpp

@@ -323,7 +323,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
 void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3])
 {
   int j,jnum,itype,jtype,ntypes; 
-  int *ilist,*jlist,*numneigh,**firstneigh;  
+  int *jlist,*numneigh,**firstneigh;  
   double rsq,rinv,r2inv,r3inv,local_cut2;
   double xi[3],rij[3],eij[3],spi[4],spj[4];
 

src/SPIN/pair_spin_dipole_long.cpp

@@ -355,10 +355,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
 
 void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
 {
-  //int i,j,jj,jnum,itype,jtype;  
   int j,jj,jnum,itype,jtype,ntypes; 
   int k,locflag;
-  int *ilist,*jlist,*numneigh,**firstneigh;  
+  int *jlist,*numneigh,**firstneigh;  
   double r,rinv,r2inv,rsq,grij,expm2,t,erfc;
   double local_cut2,pre1,pre2,pre3;
   double bij[4],xi[3],rij[3],eij[3],spi[4],spj[4];
@@ -368,7 +367,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
   double **sp = atom->sp;	
   double **fm_long = atom->fm_long;
 
-  ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
   
@@ -406,7 +404,6 @@ void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
     // computation of the exchange interaction
     // loop over neighbors of atom i
       
-    //i = ilist[ii];
     xi[0] = x[ii][0];
     xi[1] = x[ii][1];
     xi[2] = x[ii][2];