Updated QMCkl for TREXIOv2.0

org/qmckl_memory.org

@@ -194,7 +194,7 @@ b[2] = 3;  assert(b[2] == 3);
   case some important information has been stored related to memory
   allocation and needs to be updated.
 
-  #+begin_src c :tangle (eval h_func)
+  #+begin_src c :tangle (eval h_private_func)
 qmckl_exit_code qmckl_free(qmckl_context context,
                            void * const ptr);
   #+end_src

org/qmckl_mo.org

@@ -226,7 +226,7 @@ qmckl_get_mo_basis_coefficient (const qmckl_context context,
 
   assert (ctx->mo_basis.coefficient != NULL);
   memcpy(coefficient, ctx->mo_basis.coefficient,
-         ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(int64_t));
+         ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double));
 
   return QMCKL_SUCCESS;
 }
@@ -529,7 +529,7 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
   double precision      , intent(in)  :: ao_vgl(ao_num,elec_num,5)
   double precision      , intent(in)  :: coef_normalized(ao_num,mo_num)
   double precision      , intent(out) :: mo_vgl(mo_num,elec_num,5)
-  logical*8                     :: TransA, TransB
+  character                     :: TransA, TransB
   double precision,dimension(:,:),allocatable    :: mo_vgl_big
   double precision,dimension(:,:),allocatable    :: ao_vgl_big
   !double precision,dimension(:,:),allocatable    :: coef_trans
@@ -546,8 +546,8 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
   !allocate(coef_all(mo_num*ao_num))
   !allocate(coef_trans(mo_num,ao_num))
 
-  TransA = .True.
+  TransA = 'T'
-  TransB = .False. 
+  TransB = 'N'
   alpha = 1.0d0
   beta  = 0.0d0
 

org/qmckl_trexio.org

@@ -2,7 +2,7 @@
 #+SETUPFILE: ../tools/theme.setup
 #+INCLUDE: ../tools/lib.org
 
-The [[https://github.com/trex-coe/trexio][TREXIO library]] enables easy and efficient input/output of wave
+The [[https://trex-coe.github.io/trexio/trex.html][TREXIO library]] enables easy and efficient input/output of wave
 function parameters. In this section we provide high-level functions
 to prepare the context by reading the required data from a TREXIO file.
 
@@ -200,7 +200,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
 
     assert (nucl_charge != NULL);
 
-    rcio = trexio_read_nucleus_charge_64(file, nucl_charge);
+    rcio = trexio_read_safe_nucleus_charge_64(file, nucl_charge, nucleus_num);
     if (rcio != TREXIO_SUCCESS) {
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
@@ -208,6 +208,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
                              trexio_string_of_error(rcio));
     }
 
+    //rc = qmckl_set_nucleus_charge(context, nucl_charge, nucleus_num);
     rc = qmckl_set_nucleus_charge(context, nucl_charge);
 
     qmckl_free(context, nucl_charge);
@@ -240,7 +241,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
 
     assert (nucl_coord != NULL);
 
-    rcio = trexio_read_nucleus_coord_64(file, nucl_coord);
+    rcio = trexio_read_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_num);
     if (rcio != TREXIO_SUCCESS) {
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
@@ -248,6 +249,7 @@ qmckl_trexio_read_nucleus_X(qmckl_context context, trexio_t* const file)
                              trexio_string_of_error(rcio));
     }
 
+    //rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord, 3*nucleus_num);
     rc = qmckl_set_nucleus_coord(context, 'N', nucl_coord);
 
     qmckl_free(context, nucl_coord);
@@ -322,7 +324,7 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   int64_t shell_num = 0L;
 
-  rcio = trexio_read_basis_num_64(file, &shell_num);
+  rcio = trexio_read_basis_shell_num_64(file, &shell_num);
   if (rcio != TREXIO_SUCCESS) {
     return qmckl_failwith( context,
                            QMCKL_FAILURE,
@@ -385,8 +387,9 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-    mem_info.size = nucleus_num * sizeof(int64_t);
 
+ /* Allocate array for data */
+    mem_info.size = nucleus_num * sizeof(int64_t);
     int64_t* nucleus_index = (int64_t*) qmckl_malloc(context, mem_info);
 
     if (nucleus_index == NULL) {
@@ -398,15 +401,57 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (nucleus_index != NULL);
 
-    rcio = trexio_read_basis_nucleus_index_64(file, nucleus_index);
+ /* Allocate temporary array */
+    mem_info.size = shell_num * sizeof(int64_t);
+    int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
+
+    if (tmp_array == NULL) {
+      qmckl_free(context, nucleus_index);
+      nucleus_index = NULL;
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_nucleus_index_X",
+                             NULL);
+    }
+
+    assert (tmp_array != NULL);
+
+ /* Read in the temporary array */
+    rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, tmp_array);
+      tmp_array = NULL;
+      qmckl_free(context, nucleus_index);
+      nucleus_index = NULL;
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
                              "trexio_read_basis_nucleus_index",
                              trexio_string_of_error(rcio));
     }
 
-    rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index);
+ /* Reformat data */
+    rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, nucleus_num);
+
+    for (int i=shell_num-1 ; i>=0 ; --i) {
+      const int k = tmp_array[i];
+      if (k < 0 || k >= nucleus_num) {
+        qmckl_free(context, tmp_array);
+        tmp_array = NULL;
+        qmckl_free(context, nucleus_index);
+        nucleus_index = NULL;
+        return qmckl_failwith( context,
+                                QMCKL_FAILURE,
+                                "trexio_read_basis_nucleus_index",
+                                "Irrelevant data in TREXIO file");
+      }
+      nucleus_index[k] = i;
+    }
+
+    qmckl_free(context, tmp_array);
+    tmp_array = NULL;
+
+ /* Store data */
+    rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num);
 
     qmckl_free(context, nucleus_index);
     nucleus_index = NULL;
@@ -421,8 +466,9 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-    mem_info.size = nucleus_num * sizeof(int64_t);
 
+ /* Allocate array for data */
+    mem_info.size = nucleus_num * sizeof(int64_t);
     int64_t* nucleus_shell_num = (int64_t*) qmckl_malloc(context, mem_info);
 
     if (nucleus_shell_num == NULL) {
@@ -434,15 +480,60 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (nucleus_shell_num != NULL);
 
-    rcio = trexio_read_basis_nucleus_shell_num_64(file, nucleus_shell_num);
+ /* Allocate temporary array */
+    mem_info.size = shell_num * sizeof(int64_t);
+    int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
+
+    if (tmp_array == NULL) {
+      qmckl_free(context, nucleus_shell_num);
+      nucleus_shell_num = NULL;
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_nucleus_shell_num_X",
+                             NULL);
+    }
+
+    assert (tmp_array != NULL);
+
+
+ /* Read in the temporary array */
+    rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, tmp_array);
+      tmp_array = NULL;
+      qmckl_free(context, nucleus_shell_num);
+      nucleus_shell_num = NULL;
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
                              "trexio_read_basis_nucleus_shell_num",
                              trexio_string_of_error(rcio));
     }
 
-    rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num);
+ /* Reformat data */
+    for (int i=0 ; i<nucleus_num ; ++i) {
+      nucleus_shell_num[i] = 0;
+    }
+    
+    for (int i=0 ; i<shell_num ; ++i) {
+      const int k = tmp_array[i];
+      if (k < 0 || k >= nucleus_num) {
+        qmckl_free(context, tmp_array);
+        tmp_array = NULL;
+        qmckl_free(context, nucleus_shell_num);
+        nucleus_shell_num = NULL;
+        return qmckl_failwith( context,
+                               QMCKL_FAILURE,
+                               "trexio_read_basis_nucleus_shell_num",
+                               "Irrelevant data in TREXIO file");
+      }
+      nucleus_shell_num[k] += 1;
+    }
+
+    qmckl_free(context, tmp_array);
+    tmp_array = NULL;
+
+ /* Store data */
+    rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, shell_num);
 
     qmckl_free(context, nucleus_shell_num);
     nucleus_shell_num = NULL;
@@ -457,6 +548,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = shell_num * sizeof(int32_t);
 
     int32_t* shell_ang_mom = (int32_t*) qmckl_malloc(context, mem_info);
@@ -470,15 +563,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (shell_ang_mom != NULL);
 
-    rcio = trexio_read_basis_shell_ang_mom_32(file, shell_ang_mom);
+ /* Read data */
+    rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, shell_ang_mom);
+      shell_ang_mom = NULL;
       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);
+ /* Store data */
+    rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
 
     qmckl_free(context, shell_ang_mom);
     shell_ang_mom = NULL;
@@ -493,6 +590,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = shell_num * sizeof(int64_t);
 
     int64_t* shell_prim_num = (int64_t*) qmckl_malloc(context, mem_info);
@@ -506,15 +605,58 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (shell_prim_num != NULL);
 
-    rcio = trexio_read_basis_shell_prim_num_64(file, shell_prim_num);
+ /* Allocate temporary array */
+    mem_info.size = prim_num * sizeof(int64_t);
+
+    int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
+
+    if (tmp_array == NULL) {
+      qmckl_free(context, shell_prim_num);
+      shell_prim_num = NULL;
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_shell_prim_num_X",
+                             NULL);
+    }
+
+    assert (tmp_array != NULL);
+
+ /* Read data */
+    rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, shell_prim_num);
+      shell_prim_num = NULL;
+      qmckl_free(context, tmp_array);
+      tmp_array = NULL;
       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);
+ /* Reformat data */
+    for (int i=0 ; i<shell_num ; ++i) {
+      shell_prim_num[i] = 0;
+    }
+    
+    for (int i=0 ; i<prim_num ; ++i) {
+      const int k = tmp_array[i];
+      if (k < 0 || k >= shell_num) {
+        qmckl_free(context, tmp_array);
+        qmckl_free(context, shell_prim_num);
+        return qmckl_failwith( context,
+                                QMCKL_FAILURE,
+                                "trexio_read_basis_shell_prim_num",
+                                "Irrelevant data in TREXIO file");
+      }
+      shell_prim_num[k] += 1;
+    }
+
+    qmckl_free(context, tmp_array);
+    tmp_array = NULL;
+
+ /* Store data */
+    rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
 
     qmckl_free(context, shell_prim_num);
     shell_prim_num = NULL;
@@ -529,6 +671,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = shell_num * sizeof(int64_t);
 
     int64_t* shell_prim_index = (int64_t*) qmckl_malloc(context, mem_info);
@@ -542,15 +686,54 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (shell_prim_index != NULL);
 
-    rcio = trexio_read_basis_shell_prim_index_64(file, shell_prim_index);
+ /* Allocate temporary array */
+    mem_info.size = prim_num * sizeof(int64_t);
+
+    int64_t* tmp_array = (int64_t*) qmckl_malloc(context, mem_info);
+
+    if (tmp_array == NULL) {
+      return qmckl_failwith( context,
+                             QMCKL_ALLOCATION_FAILED,
+                             "qmckl_trexio_read_basis_shell_prim_index_X",
+                             NULL);
+    }
+
+    assert (tmp_array != NULL);
+
+ /* Read data */
+    rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, shell_prim_index);
+      shell_prim_index = NULL;
+      qmckl_free(context, tmp_array);
+      tmp_array = NULL;
       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);
+ /* Reformat data */
+    for (int i=prim_num-1 ; i>=0 ; --i) {
+      const int k = tmp_array[i];
+      if (k < 0 || k >= shell_num) {
+        qmckl_free(context, tmp_array);
+        tmp_array = NULL;
+        qmckl_free(context, shell_prim_index);
+        shell_prim_index = NULL;
+        return qmckl_failwith( context,
+                               QMCKL_FAILURE,
+                               "trexio_read_basis_shell_prim_index",
+                               "Irrelevant data in TREXIO file");
+      }
+      shell_prim_index[k] = i;
+    }
+
+    qmckl_free(context, tmp_array);
+    tmp_array = NULL;
+
+ /* Store data */
+    rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
 
     qmckl_free(context, shell_prim_index);
     shell_prim_index = NULL;
@@ -565,6 +748,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = shell_num * sizeof(double);
 
     double* shell_factor = (double*) qmckl_malloc(context, mem_info);
@@ -578,15 +763,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (shell_factor != NULL);
 
-    rcio = trexio_read_basis_shell_factor_64(file, shell_factor);
+ /* Read data */
+    rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, shell_factor);
+      shell_factor = NULL;
       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);
+ /* Store data */
+    rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num);
 
     qmckl_free(context, shell_factor);
     shell_factor = NULL;
@@ -601,6 +790,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = prim_num * sizeof(double);
 
     double* exponent = (double*) qmckl_malloc(context, mem_info);
@@ -614,15 +805,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (exponent != NULL);
 
-    rcio = trexio_read_basis_exponent_64(file, exponent);
+ /* Read data */
+    rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, exponent);
+      exponent = NULL;
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
                              "trexio_read_basis_exponent",
                              trexio_string_of_error(rcio));
     }
 
-    rc = qmckl_set_ao_basis_exponent(context, exponent);
+ /* Store data */
+    rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num);
 
     qmckl_free(context, exponent);
     exponent = NULL;
@@ -637,6 +832,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = prim_num * sizeof(double);
 
     double* coefficient = (double*) qmckl_malloc(context, mem_info);
@@ -650,15 +847,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (coefficient != NULL);
 
-    rcio = trexio_read_basis_coefficient_64(file, coefficient);
+ /* Read data */
+    rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, coefficient);
+      coefficient = NULL;
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
                              "trexio_read_basis_coefficient",
                              trexio_string_of_error(rcio));
     }
 
-    rc = qmckl_set_ao_basis_coefficient(context, coefficient);
+ /* Store data */
+    rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num);
 
     qmckl_free(context, coefficient);
     coefficient = NULL;
@@ -673,6 +874,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = prim_num * sizeof(double);
 
     double* prim_factor = (double*) qmckl_malloc(context, mem_info);
@@ -686,15 +889,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (prim_factor != NULL);
 
-    rcio = trexio_read_basis_prim_factor_64(file, prim_factor);
+ /* Read data */
+    rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, prim_factor);
+      prim_factor = NULL;
       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);
+ /* Read data */
+    rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num);
 
     qmckl_free(context, prim_factor);
     prim_factor = NULL;
@@ -708,6 +915,8 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
    #+begin_src c :tangle (eval c)
   {
     qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+
+ /* Allocate array for data */
     mem_info.size = ao_num * sizeof(double);
 
     double* ao_normalization = (double*) qmckl_malloc(context, mem_info);
@@ -721,15 +930,19 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
 
     assert (ao_normalization != NULL);
 
-    rcio = trexio_read_ao_normalization_64(file, ao_normalization);
+ /* Read data */
+    rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num);
     if (rcio != TREXIO_SUCCESS) {
+      qmckl_free(context, ao_normalization);
+      ao_normalization = NULL;
       return qmckl_failwith( context,
                              QMCKL_FAILURE,
                              "trexio_read_ao_normalization",
                              trexio_string_of_error(rcio));
     }
 
-    rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization);
+ /* Store data */
+    rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num);
 
     qmckl_free(context, ao_normalization);
     ao_normalization = NULL;
@@ -1115,7 +1328,9 @@ double * mo_coef = (double*) malloc (ao_num * mo_num * sizeof(double));
 rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
 assert (rc == QMCKL_SUCCESS);
 for (int i=0 ; i<ao_num * mo_num ; i++) {
-  assert (mo_coef[i] == chbrclf_mo_coef[i]);
+  printf("%d %e %e %e\n", i, mo_coef[i], chbrclf_mo_coef[i], 
+         ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
+  assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
  }
 free(mo_coef);
 charge = NULL;