Removed calloc

org/qmckl_ao.org

@@ -3566,7 +3566,7 @@ assert(0 == test_qmckl_ao_gaussian_vgl(context));
          const double* coord,
          const double* nucl_coord,
          const double* expo,
-         double* const primitive_vgl ); 
+         double* const primitive_vgl );
    #+end_src
 
 
@@ -3578,6 +3578,8 @@ function qmckl_compute_ao_basis_primitive_gaussian_vgl &
   use, intrinsic :: iso_c_binding
 
   use qmckl_constants
+
+  use qmckl, only: qmckl_get_numprec_epsilon
   implicit none
   integer (qmckl_context), intent(in)  , value :: context
   integer (c_int64_t) , intent(in)  , value :: prim_num
@@ -3596,7 +3598,7 @@ function qmckl_compute_ao_basis_primitive_gaussian_vgl &
   info = QMCKL_SUCCESS
 
   ! Don't compute exponentials when the result will be almost zero.
-  cutoff = 27.631021115928547d0  ! -dlog(1.d-12)
+  cutoff = -dlog(qmckl_get_numprec_epsilon(context))
 
   do inucl=1,nucl_num
      ! C is zero-based, so shift bounds by one
@@ -3867,7 +3869,7 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
          const double* nucl_coord,
          const double* expo,
          const double* coef_normalized,
-         double* const shell_vgl ); 
+         double* const shell_vgl );
    #+end_src
 
    #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@@ -3880,6 +3882,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
 
   use, intrinsic :: iso_c_binding
   use qmckl_constants
+  use qmckl, only: qmckl_get_numprec_epsilon
 
   implicit none
   integer (qmckl_context), intent(in)  , value :: context
@@ -3908,7 +3911,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
 
   ! Don't compute exponentials when the result will be almost zero.
   ! TODO : Use numerical precision here
-  cutoff = 27.631021115928547d0  !-dlog(1.d-12)
+  cutoff = -dlog(qmckl_get_numprec_epsilon(context))
 
   do ipoint = 1, point_num
 
@@ -4237,7 +4240,7 @@ print ( "[1][4][26]  : %25.15e"% lf(a,x,y))
          const double* X,
          const int32_t* LMAX,
          double* const P,
-         const int64_t ldp ); 
+         const int64_t ldp );
    #+end_src
 
    #+begin_src f90 :tangle (eval f)
@@ -4317,7 +4320,7 @@ end function qmckl_ao_power
 *** Test                                                           :noexport:
 
     #+begin_src f90 :tangle (eval f_test)
-function test_qmckl_ao_power(context) bind(C) 
+function test_qmckl_ao_power(context) bind(C)
   use qmckl
   implicit none
 
@@ -4452,7 +4455,7 @@ assert(0 == test_qmckl_ao_power(context));
           int32_t* const L,
           const int64_t ldl,
           double* const VGL,
-          const int64_t ldv ); 
+          const int64_t ldv );
     #+end_src
 
     #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc")
@@ -4468,7 +4471,7 @@ assert(0 == test_qmckl_ao_power(context));
           int32_t* const L,
           const int64_t ldl,
           double* const VGL,
-          const int64_t ldv ); 
+          const int64_t ldv );
     #+end_src
 
     #+begin_src c :tangle (eval c) :comments org
@@ -4693,7 +4696,7 @@ end function qmckl_ao_polynomial_vgl_doc
           int32_t* const L,
           const int64_t ldl,
           double* const VGL,
-          const int64_t ldv ); 
+          const int64_t ldv );
     #+end_src
 
     #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
@@ -4709,7 +4712,7 @@ end function qmckl_ao_polynomial_vgl_doc
           int32_t* const L,
           const int64_t ldl,
           double* const VGL,
-          const int64_t ldv ); 
+          const int64_t ldv );
     #+end_src
 
 #   #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc")
@@ -5204,7 +5207,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
 *** Test                                                           :noexport:
 
     #+begin_src f90 :tangle (eval f_test)
-function test_qmckl_ao_polynomial_vgl(context) bind(C) 
+function test_qmckl_ao_polynomial_vgl(context) bind(C)
   use qmckl
   implicit none
 
@@ -5579,7 +5582,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
     float  exp_mat_sp[prim_max] __attribute__((aligned(64)));
     double ce_mat[shell_max] __attribute__((aligned(64)));
 
-    int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) = 
+    int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) =
       malloc(nucl_num * sizeof (*coef_mat_sparse_idx));
 
     double  (*coef_mat_sparse)[shell_max][prim_max+1] __attribute__((aligned(64))) =
@@ -6365,7 +6368,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
     float  exp_mat_sp[prim_max] __attribute__((aligned(64)));
     double ce_mat[shell_max][8] __attribute__((aligned(64))) ;
 
-    int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) = 
+    int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) =
       malloc(nucl_num * sizeof (*coef_mat_sparse_idx));
 
     double  (*coef_mat_sparse)[shell_max][prim_max+1] __attribute__((aligned(64))) =

org/qmckl_mo.org

@@ -1309,18 +1309,23 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
     }
 
 #ifdef HAVE_OPENMP
-#pragma omp parallel for
+#pragma omp parallel
+#endif
+    {
+      int64_t* __attribute__((aligned(64))) idx = calloc((size_t) ao_num, sizeof(int64_t));
+      float*   __attribute__((aligned(64))) av1 = calloc((size_t) ao_num, sizeof(float));
+      assert (idx != NULL);
+      assert (av1 != NULL);
+
+#ifdef HAVE_OPENMP
+#pragma omp for
 #endif
     for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
       double* restrict const vgl1  = &(mo_value[ipoint*mo_num]);
       const double* restrict avgl1 = &(ao_value[ipoint*ao_num]);
 
     //  memset(vgl_sp, 0, mo_num*sizeof(float));
-      int64_t* __attribute__((aligned(64))) idx = calloc((size_t) ao_num, sizeof(int64_t));
-      float*   __attribute__((aligned(64))) av1 = calloc((size_t) ao_num, sizeof(float));
       float*   __attribute__((aligned(64))) vgl_sp = calloc((size_t) mo_num, sizeof(float));
-      assert (idx != NULL);
-      assert (av1 != NULL);
       assert (vgl_sp != NULL);
 
       int64_t nidx=0;
@@ -1374,9 +1379,10 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
       for (int64_t i=0 ; i<mo_num ; ++i) {
         vgl1[i] = (double) vgl_sp[i];
       }
-      free(av1);
-      free(idx);
       free(vgl_sp);
+    }
+    free(av1);
+    free(idx);
   }
   free(coefficient_t_sp);
   return QMCKL_SUCCESS;