TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 20:35:44 +01:00
Code Issues Projects Releases Wiki Activity

Add calls to HDF5 back end; overwrite determinant_num

Browse Source
This commit is contained in:
q-posev 2022-04-11 16:32:23 +02:00
parent 7d640b06dd
commit a3f70336d7
1 changed files with 39 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

53
src/templates_front/templator_front.org
View File

@ -4106,10 +4106,10 @@ def delete_$group$(trexio_file) -> None:
#+end_src
* Source code for the determinant part
Storage of the determinants is a particular case,
which requires special treatment, but has to be coded only once
Storage of the determinants is a particular case,
which requires special treatment, but has to be coded only once
(since there is only one group that corresponds to it).
Thus, there is no need to auto-generate this part via templates.
Thus, there is no need to auto-generate this part via templates.
This section concerns API calls related to Slater determinants.
@ -4122,7 +4122,7 @@ def delete_$group$(trexio_file) -> None:
| ~trexio_read_determinant_coefficient~ | Read an attribute |
| ~trexio_read_determinant_list~ | Read an attribute |
*** C source code
*** C source code
**** Function declarations
@ -4166,12 +4166,12 @@ trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, i
switch (file->back_end) {
case TREXIO_TEXT:
rc = trexio_text_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset);
rc = trexio_text_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset);
break;
case TREXIO_HDF5:
#ifdef HAVE_HDF5
rc = -1; //trexio_hdf5_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset);
rc = trexio_hdf5_read_determinant_list(file, offset_file, rank, dims, &eof_read_size, dset);
break;
#else
rc = TREXIO_BACK_END_MISSING;
@ -4191,7 +4191,7 @@ trexio_read_determinant_list (trexio_t* const file, const int64_t offset_file, i
if (rc == TREXIO_END) *buffer_size = eof_read_size;
return rc;
return rc;
}
@ -4225,12 +4225,12 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
switch (file->back_end) {
case TREXIO_TEXT:
return trexio_text_write_determinant_list(file, offset_file, rank, dims, dset);
rc = trexio_text_write_determinant_list(file, offset_file, rank, dims, dset);
break;
case TREXIO_HDF5:
#ifdef HAVE_HDF5
return -1; //trexio_hdf5_write_determinant_list(file, dset, rank, dims);
rc = trexio_hdf5_write_determinant_list(file, offset_file, rank, dims, dset);
break;
#else
return TREXIO_BACK_END_MISSING;
@ -4238,11 +4238,36 @@ trexio_write_determinant_list (trexio_t* const file, const int64_t offset_file,
#endif
/*
case TREXIO_JSON:
return trexio_json_read_
rc = trexio_json_read_
break;
,*/
}
if (rc != TREXIO_SUCCESS) return rc;
/* Update the determinant_num value with the number of determinants written */
int64_t det_num = 0L;
/* Read the determinant_num if it exists already */
if (trexio_has_determinant_num(file) == TREXIO_SUCCESS) {
rc = trexio_read_determinant_num_64(file, &det_num);
if (rc != TREXIO_SUCCESS) return rc;
}
/* Check for the INT64 overflow before writing an updated value */
if (INT64_MAX - det_num > buffer_size) {
det_num += buffer_size;
} else {
return TREXIO_INT_SIZE_OVERFLOW;
}
/* Overwrite previous value. Here we have to temporarily set the file->mode to 'u' to trick the API
in order to overwrite existing determinant_num. Otherwise the API returns TREXIO_NUM_ALREADY_EXISTS.
*/
char mode_tmp = file->mode;
file->mode = 'u';
rc = trexio_write_determinant_num_64(file, det_num);
file->mode = mode_tmp
if (rc != TREXIO_SUCCESS) return rc;
return TREXIO_SUCCESS;
}
#+end_src
@ -4263,7 +4288,7 @@ trexio_has_determinant_list (trexio_t* const file)
case TREXIO_HDF5:
#ifdef HAVE_HDF5
return -1; //trexio_hdf5_has_determinant_list(file);
return trexio_hdf5_has_determinant_list(file);
#else
return TREXIO_BACK_END_MISSING;
#endif
@ -4332,9 +4357,9 @@ trexio_has_determinant_coefficient (trexio_t* const file)
However, if the user validated that the file is correct (e.g. using ~trexio-tools~),
then value of the ~metadata_unsafe~ attribute can be changed using the aforementioned function.
TODO:
~trexio_bitfield_to_list~ functions converts the bit field representation of a
given determinants into a list of ~mo.num~ occupation numbers.
TODO:
~trexio_bitfield_to_list~ functions converts the bit field representation of a
given determinants into a list of ~mo.num~ occupation numbers.
(adapt from slaterlib or QP)
** C