adapt the tests to use basis_shell_num

python/test/test_api.py

@@ -71,14 +71,14 @@ charges_np = np.array(charges, dtype=np.int32)
 # from the size of the list/array by SWIG using typemaps from numpy.i
 trexio.write_nucleus_charge(test_file, charges_np)
 
-basis_num = 24
+basis_shell_num = 24
 # initialize arrays of nuclear indices as a list and convert it to numpy array
-indices = [i for i in range(basis_num)]
+indices = [i for i in range(basis_shell_num)]
 # type cast is important here because by default numpy transforms a list of integers into int64 array
 indices_np = np.array(indices, dtype=np.int64)
 
-# first write basis_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
-trexio.write_basis_num(test_file, basis_num)
+# first write basis_shell_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
+trexio.write_basis_shell_num(test_file, basis_shell_num)
 
 # function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived 
 # from the size of the list/array by SWIG using typemacs from numpy.i
@@ -164,20 +164,20 @@ except trexio.Error:
     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_num, dtype=np.int16)
+rindices_np_16 = trexio.read_basis_nucleus_index(test_file2, dim=basis_shell_num, dtype=np.int16)
 assert rindices_np_16.dtype is np.dtype(np.int16)
-for i in range(basis_num):
+for i in range(basis_shell_num):
     assert rindices_np_16[i]==indices_np[i]
 
-rindices_np_32 = trexio.read_basis_nucleus_index(test_file2, dim=basis_num, dtype=np.int32)
+rindices_np_32 = trexio.read_basis_nucleus_index(test_file2, dim=basis_shell_num, dtype=np.int32)
 assert rindices_np_32.dtype is np.dtype(np.int32)
-for i in range(basis_num):
+for i in range(basis_shell_num):
     assert rindices_np_32[i]==indices_np[i]
 
 rindices_np_64 = trexio.read_basis_nucleus_index(test_file2)
 assert rindices_np_64.dtype is np.dtype(np.int64)
-assert rindices_np_64.size==basis_num
-for i in range(basis_num):
+assert rindices_np_64.size==basis_shell_num
+for i in range(basis_shell_num):
     assert rindices_np_64[i]==indices_np[i]
 
 # read nuclear coordinates without providing optional argument dim

python/test/test_pytrexio.py

@@ -66,7 +66,7 @@ indices = [i for i in range(basis_num)]
 indices_np = np.array(indices, dtype=np.int32)
 
 # first write basis_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
-rc = trexio_write_basis_num(test_file, basis_num)
+rc = trexio_write_basis_shell_num(test_file, basis_num)
 assert rc==0
 
 # function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived 
@@ -129,7 +129,7 @@ assert rc==23
 #for i in range(nucleus_num):
 #    assert charges2[i]==charges[i]
 
-result_basis = trexio_read_basis_num(test_file2)
+result_basis = trexio_read_basis_shell_num(test_file2)
 assert result[0]==0
 assert result[1]==basis_num
 

tests/io_dset_int_hdf5.c

@@ -25,7 +25,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
   assert (file != NULL);
 
   // write numerical attribute in an empty file
-  rc = trexio_write_basis_num(file, num);
+  rc = trexio_write_basis_shell_num(file, num);
   assert (rc == TREXIO_SUCCESS);
   
   // write numerical (integer) dataset in a file
@@ -91,7 +91,7 @@ static int test_read_dset (const char* file_name, const back_end_t backend) {
   assert (file != NULL);
 
   // read numerical attribute from the file
-  rc = trexio_read_basis_num(file, &num);
+  rc = trexio_read_basis_shell_num(file, &num);
   assert (rc == TREXIO_SUCCESS);
   assert (num == 12);
 

tests/io_dset_int_text.c

@@ -25,7 +25,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
   assert (file != NULL);
 
   // write numerical attribute in an empty file
-  rc = trexio_write_basis_num(file, num);
+  rc = trexio_write_basis_shell_num(file, num);
   assert (rc == TREXIO_SUCCESS);
   
   // write numerical (integer) dataset in a file
@@ -91,7 +91,7 @@ static int test_read_dset (const char* file_name, const back_end_t backend) {
   assert (file != NULL);
 
   // read numerical attribute from the file
-  rc = trexio_read_basis_num(file, &num);
+  rc = trexio_read_basis_shell_num(file, &num);
   assert (rc == TREXIO_SUCCESS);
   assert (num == 12);
 

tests/test_f.f90

@@ -44,7 +44,7 @@ subroutine test_write(file_name, back_end)
 
   integer :: rc = 1
 
-  integer :: num, basis_num
+  integer :: num, basis_shell_num
 
   integer :: basis_nucleus_index(24)
   double precision :: charge(12)
@@ -70,7 +70,7 @@ subroutine test_write(file_name, back_end)
                        0.00000000d0,  2.47304151d0 ,  0.00000000d0 /), &
                        shape(coord) )
 
-  basis_num = 24
+  basis_shell_num = 24
   basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /)
 
   label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H',  'H', 'H' ]
@@ -105,7 +105,7 @@ subroutine test_write(file_name, back_end)
   deallocate(sym_str)
   call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE POINT GROUP')
 
-  rc = trexio_write_basis_num(trex_file, basis_num)
+  rc = trexio_write_basis_shell_num(trex_file, basis_shell_num)
   call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE BASIS NUM')
 
   rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
@@ -140,7 +140,7 @@ subroutine test_read(file_name, back_end)
 
   integer :: i, j, k, ind, offset, flag
   integer :: rc = 1
-  integer :: num, num_read, basis_num
+  integer :: num, num_read, basis_shell_num
 
   integer :: basis_nucleus_index(24)
   double precision :: charge(12)
@@ -155,7 +155,7 @@ subroutine test_read(file_name, back_end)
   character*(128) :: str
 
   num = 12
-  basis_num = 24
+  basis_shell_num = 24
 
 ! ================= START OF TEST ===================== !