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Update unit tests to use get_int64_num

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This commit is contained in:
q-posev 2022-04-29 12:17:38 +02:00
parent c1131347a8
commit 9bbfc34ee5
4 changed files with 62 additions and 30 deletions
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22
python/test/test_api.py
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@ -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')
#==========================================================#

29
tests/io_determinant_hdf5.c
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@ -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;
assert (int_num == 3);
int int_num;
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;

29
tests/io_determinant_text.c
View File

@ -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;
assert (int_num == 3);
int int_num;
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;

12
tests/test_f.f90
View File

@ -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))