Basis read from trexio

org/qmckl_trexio.org

@@ -414,7 +414,7 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
   }
    #+end_src
 
-*** Nucleus_shell_num array
+*** Number of shells per nucleus
 
    #+begin_src c :tangle (eval c)
   {
@@ -450,6 +450,259 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
   }
    #+end_src
 
+*** Angular momentum
+
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = shell_num * sizeof(int32_t);
+
+    int32_t* shell_ang_mom = (int32_t*) qmckl_malloc(context, mem_info);
+
+    if (shell_ang_mom == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_shell_ang_mom_X",
+                             NULL);
+    }
+
+    assert (shell_ang_mom != NULL);
+
+    rcio = trexio_read_basis_shell_ang_mom_32(file, shell_ang_mom);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_basis_shell_ang_mom",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom);
+
+    qmckl_free(context, shell_ang_mom);
+    shell_ang_mom = NULL;
+
+    if (rc != QMCKL_SUCCESS) 
+      return rc;
+  }
+   #+end_src
+   
+*** Number of primitives per shell
+
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = shell_num * sizeof(int64_t);
+
+    int64_t* shell_prim_num = (int64_t*) qmckl_malloc(context, mem_info);
+
+    if (shell_prim_num == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_shell_prim_num_X",
+                             NULL);
+    }
+
+    assert (shell_prim_num != NULL);
+
+    rcio = trexio_read_basis_shell_prim_num_64(file, shell_prim_num);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_basis_shell_prim_num",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num);
+
+    qmckl_free(context, shell_prim_num);
+    shell_prim_num = NULL;
+
+    if (rc != QMCKL_SUCCESS) 
+      return rc;
+  }
+   #+end_src
+
+*** Indices of the primitives
+
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = shell_num * sizeof(int64_t);
+
+    int64_t* shell_prim_index = (int64_t*) qmckl_malloc(context, mem_info);
+
+    if (shell_prim_index == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_shell_prim_index_X",
+                             NULL);
+    }
+
+    assert (shell_prim_index != NULL);
+
+    rcio = trexio_read_basis_shell_prim_index_64(file, shell_prim_index);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_basis_shell_prim_index",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index);
+
+    qmckl_free(context, shell_prim_index);
+    shell_prim_index = NULL;
+
+    if (rc != QMCKL_SUCCESS) 
+      return rc;
+  }
+   #+end_src
+
+*** Normalization of the shells
+
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = shell_num * sizeof(double);
+
+    double* shell_factor = (double*) qmckl_malloc(context, mem_info);
+
+    if (shell_factor == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_shell_factor_X",
+                             NULL);
+    }
+
+    assert (shell_factor != NULL);
+
+    rcio = trexio_read_basis_shell_factor_64(file, shell_factor);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_basis_shell_factor",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_shell_factor(context, shell_factor);
+
+    qmckl_free(context, shell_factor);
+    shell_factor = NULL;
+
+    if (rc != QMCKL_SUCCESS) 
+      return rc;
+  }
+   #+end_src
+   
+*** Exponents
+
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = prim_num * sizeof(double);
+
+    double* exponent = (double*) qmckl_malloc(context, mem_info);
+
+    if (exponent == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_exponent_X",
+                             NULL);
+    }
+
+    assert (exponent != NULL);
+
+    rcio = trexio_read_basis_exponent_64(file, exponent);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_basis_exponent",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_exponent(context, exponent);
+
+    qmckl_free(context, exponent);
+    exponent = NULL;
+
+    if (rc != QMCKL_SUCCESS) 
+      return rc;
+  }
+   #+end_src
+
+*** Coefficients
+
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = prim_num * sizeof(double);
+
+    double* coefficient = (double*) qmckl_malloc(context, mem_info);
+
+    if (coefficient == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_coefficient_X",
+                             NULL);
+    }
+
+    assert (coefficient != NULL);
+
+    rcio = trexio_read_basis_coefficient_64(file, coefficient);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_basis_coefficient",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_coefficient(context, coefficient);
+
+    qmckl_free(context, coefficient);
+    coefficient = NULL;
+
+    if (rc != QMCKL_SUCCESS) 
+      return rc;
+  }
+   #+end_src
+
+*** Normalization of the primitivies
+
+   #+begin_src c :tangle (eval c)
+  {
+    qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+    mem_info.size = prim_num * sizeof(double);
+
+    double* prim_factor = (double*) qmckl_malloc(context, mem_info);
+
+    if (prim_factor == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_prim_factor_X",
+                             NULL);
+    }
+
+    assert (prim_factor != NULL);
+
+    rcio = trexio_read_basis_prim_factor_64(file, prim_factor);
+    if (rcio != TREXIO_SUCCESS) {
+      return qmckl_failwith( context,
+                             QMCKL_FAILURE,
+                             "trexio_read_basis_prim_factor",
+                             trexio_string_of_error(rcio));
+    }
+
+    rc = qmckl_set_ao_basis_prim_factor(context, prim_factor);
+
+    qmckl_free(context, prim_factor);
+    prim_factor = NULL;
+
+    if (rc != QMCKL_SUCCESS) 
+      return rc;
+  }
+   #+end_src
+
+*** End
 
    #+begin_src c :tangle (eval c)
 
@@ -600,7 +853,7 @@ coord = NULL;
   #+end_src
   
 *** Atomic basis
-
+    
   #+begin_src c :tangle (eval c_test)
 printf("Atomic basis\n");
 
@@ -626,6 +879,8 @@ assert (rc == QMCKL_SUCCESS);
 for (int i=0 ; i<nucl_num ; i++) {
   assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
  }
+free(nucleus_index);
+nucleus_index = NULL;
 
 int64_t* nucleus_shell_num  = (int64_t*) malloc (nucl_num * sizeof(int64_t));
 rc = qmckl_get_ao_basis_nucleus_shell_num(context, nucleus_shell_num, nucl_num);
@@ -633,10 +888,72 @@ assert (rc == QMCKL_SUCCESS);
 for (int i=0 ; i<nucl_num ; i++) {
   assert (nucleus_shell_num[i] == chbrclf_basis_nucleus_shell_num[i]);
  }
+free(nucleus_shell_num);
+nucleus_shell_num = NULL;
 
+int32_t* shell_ang_mom  = (int32_t*) malloc (shell_num * sizeof(int32_t));
+rc = qmckl_get_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
+assert (rc == QMCKL_SUCCESS);
+for (int i=0 ; i<shell_num ; i++) {
+  assert (shell_ang_mom[i] == chbrclf_basis_shell_ang_mom[i]);
+ }
+free(shell_ang_mom);
+shell_ang_mom = NULL;
+
+int64_t* shell_prim_num  = (int64_t*) malloc (shell_num * sizeof(int64_t));
+rc = qmckl_get_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
+assert (rc == QMCKL_SUCCESS);
+for (int i=0 ; i<shell_num ; i++) {
+  assert (shell_prim_num[i] == chbrclf_basis_shell_prim_num[i]);
+ }
+free(shell_prim_num);
+shell_prim_num = NULL;
+
+int64_t* shell_prim_index  = (int64_t*) malloc (shell_num * sizeof(int64_t));
+rc = qmckl_get_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
+assert (rc == QMCKL_SUCCESS);
+for (int i=0 ; i<shell_num ; i++) {
+  assert (shell_prim_index[i] == chbrclf_basis_shell_prim_index[i]);
+ }
+free(shell_prim_index);
+shell_prim_index = NULL;
+
+double* shell_factor = (double*) malloc (shell_num * sizeof(double));
+rc = qmckl_get_ao_basis_shell_factor(context, shell_factor, shell_num);
+assert (rc == QMCKL_SUCCESS);
+for (int i=0 ; i<shell_num ; i++) {
+  assert (fabs(shell_factor[i] - chbrclf_basis_shell_factor[i]) < 1.e-6);
+ }
+free(shell_factor);
+shell_factor = NULL;
+
+double* exponent = (double*) malloc (prim_num * sizeof(double));
+rc = qmckl_get_ao_basis_exponent(context, exponent, prim_num);
+assert (rc == QMCKL_SUCCESS);
+for (int i=0 ; i<prim_num ; i++) {
+  assert (fabs((exponent[i] - chbrclf_basis_exponent[i])/chbrclf_basis_exponent[i]) < 1.e-7);
+ }
+free(exponent);
+exponent = NULL;
+
+double* coefficient = (double*) malloc (prim_num * sizeof(double));
+rc = qmckl_get_ao_basis_coefficient(context, coefficient, prim_num);
+assert (rc == QMCKL_SUCCESS);
+for (int i=0 ; i<prim_num ; i++) {
+  assert (fabs((coefficient[i] - chbrclf_basis_coefficient[i])/chbrclf_basis_coefficient[i]) < 1.e-7);
+ }
+free(coefficient);
+coefficient = NULL;
+
+double* prim_factor = (double*) malloc (prim_num * sizeof(double));
+rc = qmckl_get_ao_basis_prim_factor(context, prim_factor, prim_num);
+assert (rc == QMCKL_SUCCESS);
+for (int i=0 ; i<prim_num ; i++) {
+  assert (fabs((prim_factor[i] - chbrclf_basis_prim_factor[i])/chbrclf_basis_prim_factor[i]) < 1.e-7);
+ }
+free(prim_factor);
+prim_factor = NULL;
 
-free(charge);
-charge = NULL;
 #endif
     #+end_src