TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-08-24 22:21:43 +02:00
Code Issues Projects Releases Wiki Activity

Remove excited state switch for I/O and add state_id

Browse Source
This commit is contained in:
q-posev 2022-09-28 10:22:56 +02:00
parent 6ba8c5ddc3
commit 99d0ef70bd
7 changed files with 67 additions and 200 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/templates_front/templator_front.org
View File

@ -1588,7 +1588,7 @@ def _inquire(file_name: str) -> bool:
** File state
~trexio_set_state~ set an existing ~trexio_t~ file handle to a given state.
~trexio_get_state~ returns current sate of the ~trexio_t~ file handle.
~trexio_get_state~ returns current state of the ~trexio_t~ file handle.
input parameters:
~file~ -- TREXIO file handle.

52
src/templates_hdf5/templator_hdf5.org
View File

@ -693,15 +693,7 @@ trexio_exit_code trexio_hdf5_read_$group_dset$(trexio_t* const file,
if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
if (dset == NULL) return TREXIO_INVALID_ARG_6;
char dset_dset_name[256];
memset(dset_dset_name, 0, sizeof(dset_dset_name));
const int32_t trexio_state = $with_state$ ;
if (trexio_state != 0) {
sprintf(dset_dset_name, "$group_dset$_state_%" PRId32, trexio_state);
} else {
strncpy(dset_dset_name, "$group_dset$", 256);
}
const char dset_name[256] = "$group_dset$";
const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
@ -710,7 +702,7 @@ trexio_exit_code trexio_hdf5_read_$group_dset$(trexio_t* const file,
/* Attempt to read values (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END)
0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).*/
return trexio_hdf5_open_read_dset_sparse(f->$group$_group, dset_dset_name, 1, offset, count, eof_read_size, 0, dset);
return trexio_hdf5_open_read_dset_sparse(f->$group$_group, dset_name, 1, offset, count, eof_read_size, 0, dset);
}
#+end_src
@ -725,15 +717,7 @@ trexio_exit_code trexio_hdf5_write_$group_dset$(trexio_t* const file,
if (file == NULL) return TREXIO_INVALID_ARG_1;
if (dset == NULL) return TREXIO_INVALID_ARG_5;
char dset_dset_name[256];
memset(dset_dset_name, 0, sizeof(dset_dset_name));
const int32_t trexio_state = $with_state$ ;
if (trexio_state != 0) {
sprintf(dset_dset_name, "$group_dset$_state_%" PRId32, trexio_state);
} else {
strncpy(dset_dset_name, "$group_dset$", 256);
}
const char dset_name[256] = "$group_dset$";
trexio_hdf5_t* f = (trexio_hdf5_t*) file;
@ -744,11 +728,11 @@ trexio_exit_code trexio_hdf5_write_$group_dset$(trexio_t* const file,
trexio_exit_code rc_write = TREXIO_FAILURE;
/* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */
if ( H5LTfind_dataset(f->$group$_group, dset_dset_name) != 1 ) {
if ( H5LTfind_dataset(f->$group$_group, dset_name) != 1 ) {
/* If the file does not exist -> create it and write */
/* Create chunked dataset with dtype datatype and write indices into it */
rc_write = trexio_hdf5_create_write_dset_sparse(f->$group$_group, dset_dset_name, dtype, chunk_dims, dset);
rc_write = trexio_hdf5_create_write_dset_sparse(f->$group$_group, dset_name, dtype, chunk_dims, dset);
if (rc_write != TREXIO_SUCCESS) return rc_write;
} else {
@ -756,7 +740,7 @@ trexio_exit_code trexio_hdf5_write_$group_dset$(trexio_t* const file,
hsize_t offset_data[1] = {(hsize_t) offset_file};
/* Create chunked dataset with dtype datatype and write indices into it */
rc_write = trexio_hdf5_open_write_dset_sparse(f->$group$_group, dset_dset_name, dtype, chunk_dims, offset_data, dset);
rc_write = trexio_hdf5_open_write_dset_sparse(f->$group$_group, dset_name, dtype, chunk_dims, offset_data, dset);
if (rc_write != TREXIO_SUCCESS) return rc_write;
}
@ -771,19 +755,11 @@ trexio_hdf5_read_$group_dset$_size (trexio_t* const file, int64_t* const size_ma
if (file == NULL) return TREXIO_INVALID_ARG_1;
if (size_max == NULL) return TREXIO_INVALID_ARG_2;
char dset_dset_name[128];
memset(dset_dset_name, 0, sizeof(dset_dset_name));
const int32_t trexio_state = file->state;
if (trexio_state != 0) {
sprintf(dset_dset_name, "$group_dset$_state_%" PRId32, trexio_state);
} else {
strncpy(dset_dset_name, "$group_dset$", 24);
}
const char dset_name[256] = "$group_dset$";
const trexio_hdf5_t* f = (const trexio_hdf5_t*) file;
hid_t dset_id = H5Dopen(f->$group$_group, dset_dset_name, H5P_DEFAULT);
hid_t dset_id = H5Dopen(f->$group$_group, dset_name, H5P_DEFAULT);
if (dset_id <= 0) return TREXIO_INVALID_ID;
hid_t fspace_id = H5Dget_space(dset_id);
@ -815,17 +791,9 @@ trexio_exit_code trexio_hdf5_has_$group_dset$(trexio_t* const file)
trexio_hdf5_t* f = (trexio_hdf5_t*) file;
if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;
char dset_dset_name[128];
memset(dset_dset_name, 0, sizeof(dset_dset_name));
const int32_t trexio_state = file->state;
const char dset_name[256] = "$group_dset$";
if (trexio_state != 0) {
sprintf(dset_dset_name, "$group_dset$_state_%" PRId32, trexio_state);
} else {
strncpy(dset_dset_name, "$group_dset$", 24);
}
herr_t status = H5LTfind_dataset(f->$group$_group, dset_dset_name);
herr_t status = H5LTfind_dataset(f->$group$_group, dset_name);
/* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */
if (status == 1){
return TREXIO_SUCCESS;

68
src/templates_text/templator_text.org
View File

@ -1359,23 +1359,14 @@ trexio_exit_code trexio_text_read_$group_dset$(trexio_t* const file,
if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
if (dset == NULL) return TREXIO_INVALID_ARG_6;
char file_name[256];
memset(file_name, 0, sizeof(file_name));
const int32_t trexio_state = $with_state$;
if (trexio_state != 0) {
sprintf(file_name, "/$group_dset$_state_%" PRId32 ".txt", trexio_state);
} else {
strncpy(file_name, "/$group_dset$.txt", 256);
}
const char file_name[256] = "/$group_dset$.txt";
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH - sizeof(file_name));
/* Append name of the file with sparse data */
strncat (file_full_path, file_name,
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
strncat (file_full_path, file_name, sizeof(file_name));
/* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
FILE* f = fopen(file_full_path, "r");
@ -1430,23 +1421,14 @@ trexio_text_read_$group_dset$_size(trexio_t* const file, int64_t* const size_max
if (file == NULL) return TREXIO_INVALID_ARG_1;
if (size_max == NULL) return TREXIO_INVALID_ARG_2;
char file_name[256];
memset(file_name, 0, sizeof(file_name));
const int32_t trexio_state = $with_state$;
if (trexio_state != 0) {
sprintf(file_name, "/$group_dset$_state_%" PRId32 ".txt.size", trexio_state);
} else {
strncpy(file_name, "/$group_dset$.txt.size", 256);
}
const char file_name[256] = "/$group_dset$.txt.size";
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH - sizeof(file_name));
/* Append name of the file with sparse data */
strncat (file_full_path, file_name,
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
strncat (file_full_path, file_name, sizeof(file_name));
/* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
FILE* f = fopen(file_full_path, "r");
@ -1488,23 +1470,15 @@ trexio_exit_code trexio_text_write_$group_dset$(trexio_t* const file,
if (file == NULL) return TREXIO_INVALID_ARG_1;
if (dset == NULL) return TREXIO_INVALID_ARG_5;
char file_name[256];
memset(file_name, 0, sizeof(file_name));
const int32_t trexio_state = $with_state$;
if (trexio_state != 0) {
sprintf(file_name, "/$group_dset$_state_%" PRId32 ".txt", trexio_state);
} else {
strncpy(file_name, "/$group_dset$.txt", 256);
}
const char file_name[256] = "/$group_dset$.txt";
const int append_str_len = 6;
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH - sizeof(file_name) - append_str_len);
/* Append name of the file with sparse data */
strncat (file_full_path, file_name,
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
strncat (file_full_path, file_name, sizeof(file_name));
/* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */
FILE* f = fopen(file_full_path, "a");
@ -1527,7 +1501,7 @@ trexio_exit_code trexio_text_write_$group_dset$(trexio_t* const file,
if (rc != 0) return TREXIO_FILE_ERROR;
/* Append .size to the file_full_path in order to write additional info about the written buffer of data */
strncat(file_full_path, ".size", 6);
strncat(file_full_path, ".size", append_str_len);
/* Open the new file in "a" (append) mode to append info about the buffer that has been just written */
FILE *f_wSize = fopen(file_full_path, "a");
@ -1549,10 +1523,9 @@ trexio_exit_code trexio_text_write_$group_dset$(trexio_t* const file,
memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH);
/* Copy directory name in file_full_path */
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH - sizeof(group_file_name));
/* Append name of the file with sparse data */
strncat (file_full_path, group_file_name,
TREXIO_MAX_FILENAME_LENGTH-strlen(group_file_name));
strncat (file_full_path, group_file_name, sizeof(group_file_name));
bool file_exists = trexio_text_file_exists(file_full_path);
@ -1573,23 +1546,14 @@ trexio_exit_code trexio_text_has_$group_dset$(trexio_t* const file)
{
if (file == NULL) return TREXIO_INVALID_ARG_1;
char file_name[256];
memset(file_name, 0, sizeof(file_name));
const int32_t trexio_state = $with_state$;
if (trexio_state != 0) {
sprintf(file_name, "/$group_dset$_state_%" PRId32 ".txt", trexio_state);
} else {
strncpy(file_name, "/$group_dset$.txt", 256);
}
const char file_name[256] = "/$group_dset$.txt";
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */
char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH);
strncpy (file_full_path, file->file_name, TREXIO_MAX_FILENAME_LENGTH - sizeof(file_name));
/* Append name of the file with sparse data */
strncat (file_full_path, file_name,
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
strncat (file_full_path, file_name, sizeof(file_name));
/* Check the return code of access function to determine whether the file with data exists or not */
if (access(file_full_path, F_OK) == 0){

49
tests/io_determinant_hdf5.c
View File

@ -6,7 +6,7 @@
#define TEST_BACKEND TREXIO_HDF5
#define TREXIO_FILE "test_determinant.h5"
#define RM_COMMAND "rm -f " TREXIO_FILE
#define RM_COMMAND "rm -rf " TREXIO_FILE
#define SIZE 100
#define N_CHUNKS 5
#define STATE_TEST 2
@ -64,6 +64,12 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
uint64_t offset_d = 0UL;
if (offset != 0L) offset_f += offset;
// write the state_id of a given file: 0 is ground state
if (trexio_has_state_id(file) == TREXIO_HAS_NOT) {
rc = trexio_write_state_id(file, 0);
assert(rc == TREXIO_SUCCESS);
}
// write n_chunks times using write_sparse
for(int i=0; i<N_CHUNKS; ++i){
@ -73,13 +79,10 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
assert(rc == TREXIO_SUCCESS);
// The block below will write the coefficients for STATE_TEST
// The block below will check the set_state
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
assert(rc == TREXIO_SUCCESS);
// set state back to the default 0 (ground state)
rc = trexio_set_state(file, 0);
assert(rc == TREXIO_SUCCESS);
@ -100,13 +103,6 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
assert(rc == TREXIO_SUCCESS);
assert(determinant_num == coeff_size);
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_read_determinant_coefficient_size(file, &coeff_size);
assert(rc == TREXIO_SUCCESS);
assert(determinant_num == coeff_size);
// close current session
rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS);
@ -142,16 +138,6 @@ static int test_has_determinant(const char* file_name, const back_end_t backend)
rc = trexio_has_determinant_coefficient(file);
assert(rc==TREXIO_SUCCESS);
// also check for STATE_TEST
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_has_determinant_coefficient(file);
assert(rc==TREXIO_SUCCESS);
rc = trexio_set_state(file, 0);
assert(rc == TREXIO_SUCCESS);
// close current session
rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS);
@ -189,13 +175,11 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
// define arrays to read into
int64_t* det_list_read;
double* det_coef_read;
double* det_coef_s2_read;
double check_diff;
uint64_t size_r = 40L;
det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t));
det_coef_read = (double*) calloc(size_r,sizeof(double));
det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
// specify the read parameters, here:
// 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
@ -225,19 +209,10 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
//printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
assert(check_diff*check_diff < 1e-14);
// read one chuk of coefficients for a different state
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_s2_read[offset_data_read]);
assert(rc == TREXIO_SUCCESS);
assert(chunk_read == read_size_check);
check_diff = det_coef_s2_read[0] - 0.;
assert(check_diff*check_diff < 1e-14);
rc = trexio_set_state(file, 0);
int32_t read_state_id = 666;
rc = trexio_read_state_id(file, &read_state_id);
assert(rc == TREXIO_SUCCESS);
assert(read_state_id == 0);
// now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
offset_file_read = 97L;
@ -284,7 +259,6 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert(rc == TREXIO_SUCCESS);
assert(det_num == size_check);
// check conversion of determinants into orbital lists
int64_t size_list = TREXIO_NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
@ -323,7 +297,6 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
// free the memory
free(det_list_read);
free(det_coef_read);
free(det_coef_s2_read);
free(det_list_check);
free(orb_list_up);
free(orb_list_dn);

47
tests/io_determinant_text.c
View File

@ -64,6 +64,12 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
uint64_t offset_d = 0UL;
if (offset != 0L) offset_f += offset;
// write the state_id of a given file: 0 is ground state
if (trexio_has_state_id(file) == TREXIO_HAS_NOT) {
rc = trexio_write_state_id(file, 0);
assert(rc == TREXIO_SUCCESS);
}
// write n_chunks times using write_sparse
for(int i=0; i<N_CHUNKS; ++i){
@ -73,13 +79,10 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
assert(rc == TREXIO_SUCCESS);
// The block below will write the coefficients for STATE_TEST
// The block below will check the set_state
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
assert(rc == TREXIO_SUCCESS);
// set state back to the default 0 (ground state)
rc = trexio_set_state(file, 0);
assert(rc == TREXIO_SUCCESS);
@ -100,13 +103,6 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
assert(rc == TREXIO_SUCCESS);
assert(determinant_num == coeff_size);
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_read_determinant_coefficient_size(file, &coeff_size);
assert(rc == TREXIO_SUCCESS);
assert(determinant_num == coeff_size);
// close current session
rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS);
@ -142,16 +138,6 @@ static int test_has_determinant(const char* file_name, const back_end_t backend)
rc = trexio_has_determinant_coefficient(file);
assert(rc==TREXIO_SUCCESS);
// also check for STATE_TEST
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_has_determinant_coefficient(file);
assert(rc==TREXIO_SUCCESS);
rc = trexio_set_state(file, 0);
assert(rc == TREXIO_SUCCESS);
// close current session
rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS);
@ -189,13 +175,11 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
// define arrays to read into
int64_t* det_list_read;
double* det_coef_read;
double* det_coef_s2_read;
double check_diff;
uint64_t size_r = 40L;
det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t));
det_coef_read = (double*) calloc(size_r,sizeof(double));
det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
// specify the read parameters, here:
// 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
@ -225,19 +209,10 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
//printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
assert(check_diff*check_diff < 1e-14);
// read one chuk of coefficients for a different state
rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS);
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_s2_read[offset_data_read]);
assert(rc == TREXIO_SUCCESS);
assert(chunk_read == read_size_check);
check_diff = det_coef_s2_read[0] - 0.;
assert(check_diff*check_diff < 1e-14);
rc = trexio_set_state(file, 0);
int32_t read_state_id = 666;
rc = trexio_read_state_id(file, &read_state_id);
assert(rc == TREXIO_SUCCESS);
assert(read_state_id == 0);
// now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
offset_file_read = 97L;
@ -284,7 +259,6 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert(rc == TREXIO_SUCCESS);
assert(det_num == size_check);
// check conversion of determinants into orbital lists
int64_t size_list = TREXIO_NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
@ -323,7 +297,6 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
// free the memory
free(det_list_read);
free(det_coef_read);
free(det_coef_s2_read);
free(det_list_check);
free(orb_list_up);
free(orb_list_dn);

16
tools/generator_tools.py
View File

@ -111,7 +111,7 @@ def recursive_populate_file(fname: str, paths: dict, detailed_source: dict) -> N
'group_dset_rank', 'group_dset_dim_list', 'group_dset_f_dims',
'group_num_f_dtype_default', 'group_num_f_dtype_double', 'group_num_f_dtype_single',
'group_num_dtype_default', 'group_num_dtype_double', 'group_num_dtype_single',
'group_num_h5_dtype', 'group_num_py_dtype', 'with_state',
'group_num_h5_dtype', 'group_num_py_dtype',
'group_dset_format_scanf', 'group_dset_format_printf', 'group_dset_sparse_dim',
'group_dset_sparse_indices_printf', 'group_dset_sparse_indices_scanf',
'sparse_format_printf_8', 'sparse_format_printf_16', 'sparse_format_printf_32',
@ -715,19 +715,7 @@ def split_dset_dict_detailed (datasets: dict) -> tuple:
tmp_dict['is_index'] = 'false'
# add the list of dimensions
if 'state.num' in v[1] and len(v[1]) > 1:
tmp_dict['with_state'] = 'file->state'
# we have to remove state.num from the list of dimensions
# because it is opaque dimension, namely it is controlled by a global state switch
tmp_dict['dims'] = [dim.replace('.','_') for dim in v[1] if 'state.num' not in dim]
rank -= 1
elif 'state.num' in v[1] and len(v[1]) == 1:
tmp_dict['with_state'] = '0'
tmp_dict['dims'] = ['state_num']
rank = 1
else:
tmp_dict['with_state'] = '0'
tmp_dict['dims'] = [dim.replace('.','_') for dim in v[1]]
tmp_dict['dims'] = [dim.replace('.','_') for dim in v[1]]
# add the rank
tmp_dict['rank'] = rank

33
trex.org
View File

@ -702,11 +702,11 @@ prim_factor =
An illustration on how to read determinants is presented in the [[./examples.html][examples]].
#+NAME: determinant
| Variable | Type | Dimensions | Description |
|---------------+----------------+-------------------------------+--------------------------------------------------------|
| ~num~ | ~dim readonly~ | | Number of determinants |
| ~list~ | ~int special~ | ~(determinant.num)~ | List of determinants as integer bit fields |
| ~coefficient~ | ~float buffer~ | ~(state.num,determinant.num)~ | Coefficients of the determinants from the CI expansion |
| Variable | Type | Dimensions | Description |
|---------------+----------------+---------------------+--------------------------------------------------------|
| ~num~ | ~dim readonly~ | | Number of determinants |
| ~list~ | ~int special~ | ~(determinant.num)~ | List of determinants as integer bit fields |
| ~coefficient~ | ~float buffer~ | ~(determinant.num)~ | Coefficients of the determinants from the CI expansion |
#+CALL: json(data=determinant, title="determinant")
@ -714,9 +714,9 @@ prim_factor =
:results:
#+begin_src python :tangle trex.json
"determinant": {
"num" : [ "dim readonly", [] ]
, "list" : [ "int special" , [ "determinant.num" ] ]
, "coefficient" : [ "float buffer", [ "determinant.num", "state.num" ] ]
"num" : [ "dim readonly", [] ]
, "list" : [ "int special" , [ "determinant.num" ] ]
, "coefficient" : [ "float buffer", [ "determinant.num" ] ]
} ,
#+end_src
:end:
@ -741,7 +741,7 @@ prim_factor =
| Variable | Type | Dimensions | Description |
|-------------------+----------------+-----------------------------+------------------------------------------------|
| ~num~ | ~dim readonly~ | | Number of CSFs |
| ~coefficient~ | ~float buffer~ | ~(state.num,csf.num)~ | Coefficients of the CSFs from the CI expansion |
| ~coefficient~ | ~float buffer~ | ~(csf.num)~ | Coefficients of the CSFs from the CI expansion |
| ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
#+CALL: json(data=csf, title="csf")
@ -751,7 +751,7 @@ prim_factor =
#+begin_src python :tangle trex.json
"csf": {
"num" : [ "dim readonly", [] ]
, "coefficient" : [ "float buffer", [ "csf.num", "state.num" ] ]
, "coefficient" : [ "float buffer", [ "csf.num" ] ]
, "det_coefficient" : [ "float sparse", [ "csf.num", "determinant.num" ] ]
} ,
#+end_src
@ -759,15 +759,15 @@ prim_factor =
* Excited states (state group)
By default, the ~determinant~ group corresponds to the ground state.
However, it should be also possible to store the coefficients that
correspond to excited state wave functions for the same set of
determinants. This is the goal of the present group
This group contains information about excited state. Since TREXIO version 2.3.0
the state-specific data (e.g. CI/CSF coeffcients, RDMs) is written in a separate
file in order to avoid over-complicated internal logics and global state switches.
#+NAME: state
| Variable | Type | Dimensions | Description |
|----------+-------+---------------+------------------------------------------------|
| ~num~ | ~dim~ | | Number of states (including the ground state) |
| ~id~ | ~int~ | | Index of a current state (0 is ground state) |
| ~label~ | ~str~ | ~(state.num)~ | Label of a given state (e.g. 'S' for singlets) |
#+CALL: json(data=state, title="state")
@ -776,8 +776,9 @@ prim_factor =
:results:
#+begin_src python :tangle trex.json
"state": {
"num" : [ "dim", [] ]
, "label" : [ "str", [ "state.num" ] ]
"num" : [ "dim", [] ]
, "id" : [ "int", [] ]
, "label" : [ "str", [ "state.num" ] ]
} ,
#+end_src
:end: