Fixed bug for arrays of strings in text backend

src/templates_text/templator_text.org

@@ -982,7 +982,7 @@ trexio_text_write_$group_dset$ (trexio_t* const file, const char** dset, const u
   if (tmp_str == NULL) return TREXIO_ALLOCATION_FAILED;
 
   for (uint64_t i=0 ; i<dims[0] ; ++i) {
-    size_t tmp_len = strlen(dset[i]);
+    size_t tmp_len = strlen(dset[i])+1;
     $group$->$group_dset$[i] = tmp_str;
     strncpy(tmp_str, dset[i], tmp_len);
     tmp_str[tmp_len-1] = '\0';

tests/io_determinant.c

@@ -52,7 +52,6 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
   det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t));
   det_coef = (double*) calloc(SIZE, sizeof(double));
 
-  int64_t size_list = TREXIO_NORB_PER_INT * int_num;
   const int32_t orb_list_up[4] = {0,1,2,3};
   const int32_t orb_list_dn[3] = {0,1,2};
 
@@ -250,11 +249,11 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   assert(check_diff*check_diff < 1e-14);
 
   // check the value of determinant_num
-  int32_t det_num = 0;
-  int32_t size_check = SIZE;
+  int64_t det_num = 0;
+  int64_t size_check = SIZE;
   if (offset != 0L) size_check += offset;
 
-  rc = trexio_read_determinant_num(file, &det_num);
+  rc = trexio_read_determinant_num_64(file, &det_num);
   assert(rc == TREXIO_SUCCESS);
   assert(det_num == size_check);
 

tests/io_dset_sparse.c

@@ -23,12 +23,12 @@ static int test_write_dset_sparse (const char* file_name, const back_end_t backe
   // parameters to be written
   int32_t* index;
   double* value;
-  int64_t size = mo_num/2;
+  uint64_t size = mo_num/2;
 
   index = calloc(4L*size, sizeof(int32_t));
   value = calloc(size, sizeof(double));
 
-  for(int i=0; i<size; i++){
+  for(int i=0; (uint64_t) i<size; i++){
     index[4*i]   = i;
     index[4*i+1] = i+1;
     index[4*i+2] = i+2;
@@ -38,16 +38,16 @@ static int test_write_dset_sparse (const char* file_name, const back_end_t backe
 
   // write mo_num which will be used to determine the optimal size of int indices
   if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
-    rc = trexio_write_mo_num(file, mo_num);
+    rc = trexio_write_mo_num_64(file, mo_num);
     assert(rc == TREXIO_SUCCESS);
   }
 
   // write dataset chunks of sparse data in the file (including FAKE statements)
   uint64_t chunk_size = (uint64_t) size/N_CHUNKS;
   chunk_size = chunk_size > 0 ? chunk_size : (uint64_t) size;
-  int n_chunks = size/chunk_size;
+  uint64_t n_chunks = size/chunk_size;
   printf("chunk_size = %ld\n", (long) chunk_size);
-  printf("n_chunks   = %d\n", n_chunks);
+  printf("n_chunks   = %ld\n", (long) n_chunks);
 
   uint64_t offset_f = 0UL + offset;
   uint64_t offset_d = 0UL;

tests/io_dset_str.c

@@ -63,9 +63,13 @@ static int test_has_dset_str (const char* file_name, const back_end_t backend) {
   // open file
   file = trexio_open(file_name, 'r', backend, &rc);
   assert (file != NULL);
+  assert (rc == TREXIO_SUCCESS);
 
   // check that the previously written dataset of strings exists
   rc = trexio_has_nucleus_label(file);
+  if (rc != TREXIO_SUCCESS) {
+     printf("%s\n", trexio_string_of_error(rc));
+  }
   assert (rc == TREXIO_SUCCESS);
 
   // check that the dataset of strings does not exist

tests/io_jastrow.c

@@ -1,5 +1,6 @@
 #include "trexio.h"
 #include <assert.h>
+#include <math.h>
 #include <stdio.h>
 #include <stdlib.h>
 #include <string.h>
@@ -119,25 +120,25 @@ static int test_read_jastrow (const char* file_name, const back_end_t backend) {
   double ee [2] = { 0., 0. };
   rc = trexio_read_jastrow_ee(file, ee);
   assert (rc == TREXIO_SUCCESS);
-  assert (ee[0] == 0.5);
-  assert (ee[1] == 2.0);
+  assert (fabs(ee[0]-0.5) < 1.e-15);
+  assert (fabs(ee[1]-2.0) < 1.e-15);
 
   double en [3] = { 0., 0., 0. };
   rc = trexio_read_jastrow_en(file, en);
   assert (rc == TREXIO_SUCCESS);
-  assert (en[0] == 1.0);
-  assert (en[1] == 2.0);
-  assert (en[2] == 3.0);
+  assert (fabs(en[0]-1.0) < 1.e-15);
+  assert (fabs(en[1]-2.0) < 1.e-15);
+  assert (fabs(en[2]-3.0) < 1.e-15);
 
   double een [6];
   rc = trexio_read_jastrow_een(file, een);
   assert (rc == TREXIO_SUCCESS);
-  assert (een[0] == 11.0);
-  assert (een[1] == 12.0);
-  assert (een[2] == 13.0);
-  assert (een[3] == 14.0);
-  assert (een[4] == 15.0);
-  assert (een[5] == 16.0);
+  assert (fabs(een[0]-11.0) < 1.e-15);
+  assert (fabs(een[1]-12.0) < 1.e-15);
+  assert (fabs(een[2]-13.0) < 1.e-15);
+  assert (fabs(een[3]-14.0) < 1.e-15);
+  assert (fabs(een[4]-15.0) < 1.e-15);
+  assert (fabs(een[5]-16.0) < 1.e-15);
 
   int en_nucleus [3] = { 0, 0, 0 };
   rc = trexio_read_jastrow_en_nucleus(file, en_nucleus);
@@ -159,14 +160,14 @@ static int test_read_jastrow (const char* file_name, const back_end_t backend) {
   double ee_scaling = 0.0;
   rc = trexio_read_jastrow_ee_scaling(file, &ee_scaling);
   assert (rc == TREXIO_SUCCESS);
-  assert (ee_scaling == 1.0);
+  assert (fabs(ee_scaling-1.0) < 1.e-15);
 
   double en_scaling[3] = { 0.5, 1.0, 0.5 };
   rc = trexio_read_jastrow_en_scaling(file, en_scaling);
   assert (rc == TREXIO_SUCCESS);
-  assert (en_scaling[0] == 0.5);
-  assert (en_scaling[1] == 1.0);
-  assert (en_scaling[2] == 0.5);
+  assert (fabs(en_scaling[0]-0.5) < 1.e-15);
+  assert (fabs(en_scaling[1]-1.0) < 1.e-15);
+  assert (fabs(en_scaling[2]-0.5) < 1.e-15);
 
   rc = trexio_close(file);
 /*================= END OF TEST ==================*/

tests/open.c

@@ -117,7 +117,7 @@ static int test_open_errors (const back_end_t backend) {
 }
 
 
-static int test_inquire (const back_end_t backend) {
+static int test_inquire () {
 
 /* Try to call trexio_inquire function */
 
@@ -151,7 +151,7 @@ int main(void) {
   test_open_r     (TREXIO_FILE, TEST_BACKEND);
   test_open_auto  (TREXIO_FILE);
   test_open_errors(TEST_BACKEND);
-  test_inquire    (TEST_BACKEND);
+  test_inquire    ();
 
   rc = system(RM_COMMAND);
   assert (rc == 0);

tests/overwrite_all.c

@@ -170,7 +170,7 @@ static int test_overwrite_safe (const char* file_name, const back_end_t backend)
 }
 
 
-int test_read(const char* file_name, const back_end_t backend) {
+static int test_read(const char* file_name, const back_end_t backend) {
 
 /*========= Test read ===========*/
 

tests/test_f.f90

@@ -327,7 +327,8 @@ subroutine test_read(file_name, back_end)
 
   integer(trexio_t) :: trex_file
 
-  integer :: i, j, k, ind, offset, flag
+  integer*8 :: i
+  integer :: j, k, ind, offset, flag
   integer(trexio_exit_code) :: rc = 1
   integer :: num, num_read, basis_shell_num