diff --git a/python/test/test_api.py b/python/test/test_api.py index 7dd9e0a..543eb3d 100644 --- a/python/test/test_api.py +++ b/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 diff --git a/python/test/test_pytrexio.py b/python/test/test_pytrexio.py index 04cdd55..0636bc0 100644 --- a/python/test/test_pytrexio.py +++ b/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 diff --git a/tests/io_dset_int_hdf5.c b/tests/io_dset_int_hdf5.c index fa5703c..50a3988 100644 --- a/tests/io_dset_int_hdf5.c +++ b/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); diff --git a/tests/io_dset_int_text.c b/tests/io_dset_int_text.c index 6026afe..456d206 100644 --- a/tests/io_dset_int_text.c +++ b/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); diff --git a/tests/test_f.f90 b/tests/test_f.f90 index 59027b9..7f1e945 100644 --- a/tests/test_f.f90 +++ b/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 ===================== !