SAI setup and computation bugs fixed

sPuReMD/src/charges.c

@@ -862,7 +862,7 @@ static void Setup_Preconditioner_QEq( const reax_system * const system,
 
         case SAI_PC:
             Setup_Sparsity_Pattern( Hptr, control->cm_solver_pre_comp_sai_thres,
-                    workspace->H_spar_patt );
+                    &workspace->H_spar_patt );
             break;
 
         default:
@@ -1014,7 +1014,7 @@ static void Setup_Preconditioner_EE( const reax_system * const system,
 
         case SAI_PC:
             Setup_Sparsity_Pattern( Hptr, control->cm_solver_pre_comp_sai_thres,
-                    workspace->H_spar_patt );
+                    &workspace->H_spar_patt );
             break;
 
         default:
@@ -1168,7 +1168,7 @@ static void Setup_Preconditioner_ACKS2( const reax_system * const system,
 
         case SAI_PC:
             Setup_Sparsity_Pattern( Hptr, control->cm_solver_pre_comp_sai_thres,
-                    workspace->H_spar_patt );
+                    &workspace->H_spar_patt );
             break;
 
         default:

sPuReMD/src/init_md.c

@@ -321,6 +321,8 @@ void Init_Workspace( reax_system *system, control_params *control,
     workspace->H = NULL;
     workspace->H_sp = NULL;
     workspace->L = NULL;
+    workspace->H_spar_patt = NULL;
+    workspace->H_app_inv = NULL;
     workspace->U = NULL;
     workspace->Hdia_inv = NULL;
     if ( control->cm_solver_pre_comp_type == ICHOLT_PC ||

sPuReMD/src/lin_alg.h

@@ -33,7 +33,7 @@ typedef enum
 void Sort_Matrix_Rows( sparse_matrix * const );
 
 void Setup_Sparsity_Pattern( const sparse_matrix * const, 
-        const real, sparse_matrix * );
+        const real, sparse_matrix ** );
 
 int Estimate_LU_Fill( const sparse_matrix * const, const real * const );
 

sPuReMD/src/mytypes.h

@@ -607,7 +607,7 @@ typedef struct
     unsigned int cm_solver_pre_comp_refactor;
     real cm_solver_pre_comp_droptol;
     unsigned int cm_solver_pre_comp_sweeps;
-    unsigned int cm_solver_pre_comp_sai_thres;
+    real cm_solver_pre_comp_sai_thres;
     unsigned int cm_solver_pre_app_type;
     unsigned int cm_solver_pre_app_jacobi_iters;