Update unit tests to use get_int64_num

python/test/test_api.py

@@ -43,7 +43,7 @@ trexio.info()
 
 # test with ... as ... block
 with trexio.File(output_filename, mode='w', back_end=TEST_TREXIO_BACKEND) as tfile:
-    trexio.write_metadata_description(tfile, "Test file produced by the Python API")
+    trexio.write_metadata_description(tfile, 'Test file produced by the Python API')
     assert trexio.has_metadata_description(tfile)
     assert tfile.isOpen
 
@@ -63,7 +63,7 @@ nucleus_num = 12
 try:
     trexio.write_nucleus_num(test_file, -100)
 except trexio.Error:
-    print("Raise error for an attempt to write negative nucleus_num: checked.")
+    print('Raise error for an attempt to write negative nucleus_num: checked.')
 
 # write nucleus_num in the file
 try:
@@ -74,7 +74,7 @@ except:
 try:
     trexio.write_nucleus_num(test_file, nucleus_num*2)
 except trexio.Error:
-    print("Raise error for an attempt to overwrite nucleus_num: checked.")
+    print('Raise error for an attempt to overwrite nucleus_num: checked.')
 
 # initialize charge arrays as a list and convert it to numpy array
 charges = [6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.]
@@ -133,7 +133,9 @@ trexio.write_ao_2e_int_eri(test_file, 0, num_integrals, indices, values)
 mo_num = 150
 trexio.write_mo_num(test_file, mo_num)
 
-int_num = 2*int((mo_num-1)/64+1)
+int_num = trexio.get_int64_num(test_file)
+assert(int_num == int((mo_num-1)/64+1))
+int_num *= 2
 
 # write determinants in the file
 num_dets = 50
@@ -197,7 +199,7 @@ trexio.write_nucleus_coord(unsafe_file, coords)
 trexio.write_nucleus_label(unsafe_file,labels)
 trexio.write_nucleus_point_group(unsafe_file, point_group)
 
-print("Overwriting the data in UNSAFE mode: checked")
+print('Overwriting the data in UNSAFE mode: checked')
 
 # delete existing group (only allowed in 'u' - unsafe mode)
 trexio.delete_nucleus(unsafe_file)
@@ -208,7 +210,7 @@ assert not trexio.has_nucleus_coord(unsafe_file)
 assert not trexio.has_nucleus_label(unsafe_file)
 assert not trexio.has_nucleus_point_group(unsafe_file)
 
-print("Deleting nucleus group in UNSAFE mode: checked")
+print('Deleting nucleus group in UNSAFE mode: checked')
 
 # restore the deleted data
 trexio.write_nucleus_num(unsafe_file, nucleus_num)
@@ -250,7 +252,7 @@ np.testing.assert_array_almost_equal(rcharges_np, charges_np, decimal=8)
 try:
     rcharges_fail = trexio.read_nucleus_charge(test_file2, dim=nucleus_num*5)
 except trexio.Error:
-    print("Unsafe call to safe API: checked")
+    print('Unsafe call to safe API: checked')
 
 # safe call to read array of int values (nuclear indices)
 rindices_np_16 = trexio.read_basis_nucleus_index(test_file2, dim=basis_shell_num, dtype=np.int16)
@@ -352,7 +354,7 @@ assert rpoint_group==point_group
 if trexio.has_ao_num(test_file2):
     rao_num = trexio.read_ao_num(test_file2)
 else:
-    print("Pass on reading the non-existing variable ao_num: checked")
+    print('Pass on reading the non-existing variable ao_num: checked')
 
 # close TREXIO file
 #trexio.close(test_file2)
@@ -376,8 +378,8 @@ try:
     void_file = trexio.File('non_existing.file', 'r', TEST_TREXIO_BACKEND)
 except trexio.Error as e:
     if e.error == trexio.TREXIO_OPEN_ERROR:
-        print("Opening non-existing file returns TREXIO_OPEN_ERROR: checked")
+        print('Opening non-existing file returns TREXIO_OPEN_ERROR: checked')
     else:
-        raise ValueError("[DEV]: error handling of trexio_open function has changed; check the consistency")
+        raise ValueError('[DEV]: error handling of trexio_open function has changed; check the consistency')
 
 #==========================================================#

tests/io_determinant_hdf5.c

@@ -32,7 +32,20 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
 
   int mo_num = MO_NUM;
 
-  det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t));
+  // 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);
+    assert(rc == TREXIO_SUCCESS);
+  }
+
+  // get the number of int64 bit fields per determinant
+  int int_num;
+  rc = trexio_get_int64_num(file, &int_num);
+  assert(rc == TREXIO_SUCCESS);
+  assert(int_num == (MO_NUM-1)/64 + 1);
+
+  // allocate memory and fill with values to be written
+  det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t));
   det_coef = (double*) calloc(SIZE, sizeof(double));
 
   for(int i=0; i<SIZE; i++){
@@ -45,12 +58,6 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
     det_coef[i]     = 3.14 + (double) i;
   }
 
-  // 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);
-    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;
   uint64_t offset_f = 0UL;
@@ -60,7 +67,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
   // write n_chunks times using write_sparse
   for(int i=0; i<N_CHUNKS; ++i){
 
-    rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[6*offset_d]);
+    rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[2*int_num*offset_d]);
     assert(rc == TREXIO_SUCCESS);
 
     rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
@@ -174,8 +181,10 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   assert (rc == TREXIO_SUCCESS);
   assert (mo_num == MO_NUM);
 
-  int int_num = (mo_num - 1)/64 + 1;
+  int int_num;
-  assert (int_num == 3);
+  rc = trexio_get_int64_num(file, &int_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (int_num == (MO_NUM - 1)/64 + 1);
 
   // define arrays to read into
   int64_t* det_list_read;

tests/io_determinant_text.c

@@ -32,7 +32,20 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
 
   int mo_num = MO_NUM;
 
-  det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t));
+  // 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);
+    assert(rc == TREXIO_SUCCESS);
+  }
+
+  // get the number of int64 bit fields per determinant
+  int int_num;
+  rc = trexio_get_int64_num(file, &int_num);
+  assert(rc == TREXIO_SUCCESS);
+  assert(int_num == (MO_NUM-1)/64 + 1);
+
+  // allocate memory and fill with values to be written
+  det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t));
   det_coef = (double*) calloc(SIZE, sizeof(double));
 
   for(int i=0; i<SIZE; i++){
@@ -45,12 +58,6 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
     det_coef[i]     = 3.14 + (double) i;
   }
 
-  // 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);
-    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;
   uint64_t offset_f = 0UL;
@@ -60,7 +67,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
   // write n_chunks times using write_sparse
   for(int i=0; i<N_CHUNKS; ++i){
 
-    rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[6*offset_d]);
+    rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[2*int_num*offset_d]);
     assert(rc == TREXIO_SUCCESS);
 
     rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
@@ -174,8 +181,10 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
   assert (rc == TREXIO_SUCCESS);
   assert (mo_num == MO_NUM);
 
-  int int_num = (mo_num - 1)/64 + 1;
+  int int_num;
-  assert (int_num == 3);
+  rc = trexio_get_int64_num(file, &int_num);
+  assert (rc == TREXIO_SUCCESS);
+  assert (int_num == (MO_NUM - 1)/64 + 1);
 
   // define arrays to read into
   int64_t* det_list_read;

tests/test_f.f90

@@ -71,6 +71,7 @@ subroutine test_write(file_name, back_end)
   ! determinants
   integer*8 :: det_list(6, 50)
   integer*8 :: det_num
+  integer   :: int_num
 
   integer :: i, j, n_buffers = 5
   integer(8) :: buf_size_sparse, buf_size_det, offset
@@ -257,6 +258,7 @@ subroutine test_read(file_name, back_end)
   integer*8 :: offset_det_read = 10
   integer*8 :: offset_det_data_read = 5
   integer*8 :: determinant_num
+  integer   :: int_num
 
   ! orbital lists
   integer*4 :: orb_list_up(150)
@@ -389,6 +391,16 @@ subroutine test_read(file_name, back_end)
     call exit(-1)
   endif
 
+  ! obtain a number of int64 bit fields per determinant
+  rc = trexio_get_int64_num(trex_file, int_num)
+  call trexio_assert(rc, TREXIO_SUCCESS)
+  if (int_num == 3) then
+    write(*,*) 'SUCCESS GET INT64_NUM'
+  else
+    print *, 'FAILURE DET INT64_NUM CHECK'
+    call exit(-1)
+  endif
+
   ! read a chunk of determinants
   rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, &
 	                            det_list(1, offset_det_data_read + 1))