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Implemented index for scalar values

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This commit is contained in:
Anthony Scemama 2023-05-12 12:30:00 +02:00
parent efd7fab7ed
commit a1ed253dc4
6 changed files with 94 additions and 16 deletions
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2
python/pytrexio/_version.py
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@ -1 +1 @@
__version__ = "1.3.2"
__version__ = "2.4.0"

57
src/templates_front/templator_front.org
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@ -1732,6 +1732,12 @@ def _cp(source: str, destination: str):
and write it as ~state_id~ attribute.
~trexio_get_state~ returns current state of the ~trexio_t~ file handle.
**Warning:** The ~trexio_set_state~ and ~trexio_get_state~ functions still
use the old convention where the ground state was state ~0~. From version 2.4.0,
the ~state_id~ variable has changed to ~index~ type, so using the more recent
~trexio_write_state_id~ and ~trexio_read_state_id~ will give different results
in Fortran.
input parameters:
~file~ -- TREXIO file handle.
~state~ -- ~int32_t~ ID of a state (0 for ground state).
@ -2132,24 +2138,35 @@ trexio_read_$group_num$_64 (trexio_t* const file, $group_num_dtype_double$* cons
if (num == NULL) return TREXIO_INVALID_ARG_2;
if (trexio_has_$group_num$(file) != TREXIO_SUCCESS) return TREXIO_ATTR_MISSING;
trexio_exit_code rc = TREXIO_GROUP_READ_ERROR;
switch (file->back_end) {
case TREXIO_TEXT:
return trexio_text_read_$group_num$(file, num);
rc = trexio_text_read_$group_num$(file, num);
break;
case TREXIO_HDF5:
#ifdef HAVE_HDF5
return trexio_hdf5_read_$group_num$(file, num);
rc = trexio_hdf5_read_$group_num$(file, num);
#else
return TREXIO_BACK_END_MISSING;
rc = TREXIO_BACK_END_MISSING;
#endif
break;
/*
case TREXIO_JSON:
return trexio_json_read_$group_num$(file, num);
rc = trexio_json_read_$group_num$(file, num);
break;
,*/
}
return TREXIO_FAILURE;
if (rc != TREXIO_SUCCESS) return rc;
/* Handle index type */
if ($is_index$) {
,*num += ($group_num_dtype_double$) 1;
}
return rc;
}
#+end_src
@ -2161,20 +2178,26 @@ trexio_write_$group_num$_64 (trexio_t* const file, const $group_num_dtype_double
//if (num <= 0L) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */
if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;
/* Handle index type */
$group_num_dtype_double$ num_write = num;
if ($is_index$) {
num_write -= ($group_num_dtype_double$) 1;
}
switch (file->back_end) {
case TREXIO_TEXT:
return trexio_text_write_$group_num$(file, num);
return trexio_text_write_$group_num$(file, num_write);
case TREXIO_HDF5:
#ifdef HAVE_HDF5
return trexio_hdf5_write_$group_num$(file, num);
return trexio_hdf5_write_$group_num$(file, num_write);
#else
return TREXIO_BACK_END_MISSING;
#endif
/*
case TREXIO_JSON:
return trexio_json_write_$group_num$(file, num);
return trexio_json_write_$group_num$(file, num_write);
,*/
}
@ -2219,6 +2242,12 @@ trexio_read_$group_num$_32 (trexio_t* const file, $group_num_dtype_single$* cons
if (rc != TREXIO_SUCCESS) return rc;
,*num = ($group_num_dtype_single$) num_64;
/* Handle index type */
if ($is_index$) {
,*num += ($group_num_dtype_single$) 1;
}
return TREXIO_SUCCESS;
}
#+end_src
@ -2232,20 +2261,26 @@ trexio_write_$group_num$_32 (trexio_t* const file, const $group_num_dtype_single
//if (num <= 0) return TREXIO_INVALID_NUM; /* this line is uncommented by the generator for dimensioning variables; do NOT remove! */
if (trexio_has_$group_num$(file) == TREXIO_SUCCESS && file->mode != 'u') return TREXIO_ATTR_ALREADY_EXISTS;
/* Handle index type */
$group_num_dtype_single$ num_write = num;
if ($is_index$) {
num_write -= ($group_num_dtype_single$) 1;
}
switch (file->back_end) {
case TREXIO_TEXT:
return trexio_text_write_$group_num$(file, ($group_num_dtype_double$) num);
return trexio_text_write_$group_num$(file, ($group_num_dtype_double$) num_write);
case TREXIO_HDF5:
#ifdef HAVE_HDF5
return trexio_hdf5_write_$group_num$(file, ($group_num_dtype_double$) num);
return trexio_hdf5_write_$group_num$(file, ($group_num_dtype_double$) num_write);
#else
return TREXIO_BACK_END_MISSING;
#endif
/*
case TREXIO_JSON:
return trexio_json_write_$group_num$(file, ($group_num_dtype_double$) num);
return trexio_json_write_$group_num$(file, ($group_num_dtype_double$) num_write);
break;
,*/
}

15
tests/io_dset_int_hdf5.c
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@ -17,6 +17,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
// parameters to be written
int num = 12;
int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11};
int state_id = 2;
/*================= START OF TEST ==================*/
@ -32,6 +33,10 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
rc = trexio_write_basis_nucleus_index(file, nucl_index);
assert (rc == TREXIO_SUCCESS);
// write index attribute in a file
rc = trexio_write_state_id(file, state_id);
assert (rc == TREXIO_SUCCESS);
// close current session
rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS);
@ -89,8 +94,9 @@ static int test_read_dset (const char* file_name, const back_end_t backend) {
trexio_exit_code rc;
// parameters to be read
int num;
int* nucl_index;
int num = 0;
int* nucl_index = NULL;
int state_id = 0;
/*================= START OF TEST ==================*/
@ -103,6 +109,11 @@ static int test_read_dset (const char* file_name, const back_end_t backend) {
assert (rc == TREXIO_SUCCESS);
assert (num == 12);
// read index attribute from the file
rc = trexio_read_state_id(file, &state_id);
assert (rc == TREXIO_SUCCESS);
assert (state_id == 2);
// read numerical dataset from the file
nucl_index = (int*) calloc(num, sizeof(int));
rc = trexio_read_basis_nucleus_index(file, nucl_index);

15
tests/io_dset_int_text.c
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@ -17,6 +17,7 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
// parameters to be written
int num = 12;
int nucl_index[12] = {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11};
int state_id = 2;
/*================= START OF TEST ==================*/
@ -32,6 +33,10 @@ static int test_write_dset (const char* file_name, const back_end_t backend) {
rc = trexio_write_basis_nucleus_index(file, nucl_index);
assert (rc == TREXIO_SUCCESS);
// write index attribute in a file
rc = trexio_write_state_id(file, state_id);
assert (rc == TREXIO_SUCCESS);
// close current session
rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS);
@ -89,8 +94,9 @@ static int test_read_dset (const char* file_name, const back_end_t backend) {
trexio_exit_code rc;
// parameters to be read
int num;
int* nucl_index;
int num = 0;
int* nucl_index = NULL;
int state_id = 0;
/*================= START OF TEST ==================*/
@ -103,6 +109,11 @@ static int test_read_dset (const char* file_name, const back_end_t backend) {
assert (rc == TREXIO_SUCCESS);
assert (num == 12);
// read index attribute from the file
rc = trexio_read_state_id(file, &state_id);
assert (rc == TREXIO_SUCCESS);
assert (state_id == 2);
// read numerical dataset from the file
nucl_index = (int*) calloc(num, sizeof(int));
rc = trexio_read_basis_nucleus_index(file, nucl_index);

16
tests/test_f.f90
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@ -85,6 +85,7 @@ subroutine test_write(file_name, back_end)
integer :: i, j, n_buffers = 5
integer(8) :: buf_size_sparse, buf_size_det, offset
integer :: state_id
buf_size_sparse = 100/n_buffers
buf_size_det = 50/n_buffers
@ -107,6 +108,7 @@ subroutine test_write(file_name, back_end)
! parameters to be written
nucleus_num = 12
state_id = 2
charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , &
-1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
@ -182,6 +184,9 @@ subroutine test_write(file_name, back_end)
rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX')
rc = trexio_write_state_id(trex_file, state_id)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX TYPE')
! write ao_num which will be used to determine the optimal size of int indices
if (trexio_has_ao_num(trex_file) == TREXIO_HAS_NOT) then
rc = trexio_write_ao_num(trex_file, ao_num)
@ -302,6 +307,7 @@ subroutine test_read(file_name, back_end)
integer*8 :: offset_det_data_read = 5
integer*8 :: determinant_num
integer :: int_num
integer :: state_id
! orbital lists
integer*4 :: orb_list_up(150)
@ -312,6 +318,7 @@ subroutine test_read(file_name, back_end)
num = 12
basis_shell_num = 24
state_id = 0
index_sparse_ao_2e_int_eri = 0
value_sparse_ao_2e_int_eri = 0.0d0
@ -379,6 +386,15 @@ subroutine test_read(file_name, back_end)
call exit(-1)
endif
rc = trexio_read_state_id(trex_file, state_id)
call trexio_assert(rc, TREXIO_SUCCESS)
if (state_id == 2) then
write(*,*) 'SUCCESS READ INDEX TYPE'
else
print *, 'FAILURE INDEX TYPE CHECK'
call exit(-1)
endif
rc = trexio_read_nucleus_point_group(trex_file, sym_str, 10)
call trexio_assert(rc, TREXIO_SUCCESS)

5
tools/generator_tools.py
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@ -611,8 +611,13 @@ def get_detailed_num_dict (configuration: dict) -> dict:
tmp_dict.update(get_dtype_dict(v2[0], 'num'))
if v2[0] in ['int', 'dim', 'dim readonly']:
tmp_dict['trex_json_int_type'] = v2[0]
tmp_dict['is_index'] = 'false'
elif v2[0] in ['index']:
tmp_dict['trex_json_int_type'] = v2[0]
tmp_dict['is_index'] = 'file->one_based'
else:
tmp_dict['trex_json_int_type'] = ''
tmp_dict['is_index'] = 'false'
num_dict[tmp_num] = tmp_dict