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fix tests broken due to new dimension of basis_nucleus_index

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This commit is contained in:
q-posev 2021-10-19 10:22:08 +02:00
parent 2e04d5e610
commit db35b102ed
3 changed files with 13 additions and 9 deletions
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4
tests/io_dset_int_hdf5.c
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@ -25,7 +25,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
assert (file != NULL); assert (file != NULL);
// write numerical attribute in an empty file // write numerical attribute in an empty file
rc = trexio_write_nucleus_num(file, num); rc = trexio_write_basis_num(file, num);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
// write numerical (integer) dataset in a file // 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); assert (file != NULL);
// read numerical attribute from the file // read numerical attribute from the file
rc = trexio_read_nucleus_num(file, &num); rc = trexio_read_basis_num(file, &num);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
assert (num == 12); assert (num == 12);

4
tests/io_dset_int_text.c
View File

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

14
tests/test_f.f90
View File

@ -44,9 +44,9 @@ subroutine test_write(file_name, back_end)
integer :: rc = 1 integer :: rc = 1
integer :: num integer :: num, basis_num
integer :: basis_nucleus_index(12) integer :: basis_nucleus_index(24)
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(3,12) double precision :: coord(3,12)
@ -70,7 +70,8 @@ subroutine test_write(file_name, back_end)
0.00000000d0, 2.47304151d0 , 0.00000000d0 /), & 0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
shape(coord) ) shape(coord) )
basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /) basis_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' ] label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ]
@ -104,6 +105,8 @@ subroutine test_write(file_name, back_end)
deallocate(sym_str) deallocate(sym_str)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE POINT GROUP') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE POINT GROUP')
rc = trexio_write_basis_num(trex_file, basis_num)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE BASIS NUM')
rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index) rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX')
@ -137,9 +140,9 @@ subroutine test_read(file_name, back_end)
integer :: i, j, k, ind, offset, flag integer :: i, j, k, ind, offset, flag
integer :: rc = 1 integer :: rc = 1
integer :: num, num_read integer :: num, num_read, basis_num
integer :: basis_nucleus_index(12) integer :: basis_nucleus_index(24)
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(3,12) double precision :: coord(3,12)
@ -152,6 +155,7 @@ subroutine test_read(file_name, back_end)
character*(128) :: str character*(128) :: str
num = 12 num = 12
basis_num = 24
! ================= START OF TEST ===================== ! ! ================= START OF TEST ===================== !