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Remove excited state switch for I/O and add state_id

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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
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2
src/templates_front/templator_front.org
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@ -1588,7 +1588,7 @@ def _inquire(file_name: str) -> bool:
** File state ** File state
~trexio_set_state~ set an existing ~trexio_t~ file handle to a given 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: input parameters:
~file~ -- TREXIO file handle. ~file~ -- TREXIO file handle.

52
src/templates_hdf5/templator_hdf5.org
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@ -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 (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
if (dset == NULL) return TREXIO_INVALID_ARG_6; if (dset == NULL) return TREXIO_INVALID_ARG_6;
char dset_dset_name[256]; const char dset_name[256] = "$group_dset$";
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 trexio_hdf5_t* f = (const trexio_hdf5_t*) file; 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) /* 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).*/ 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 #+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 (file == NULL) return TREXIO_INVALID_ARG_1;
if (dset == NULL) return TREXIO_INVALID_ARG_5; if (dset == NULL) return TREXIO_INVALID_ARG_5;
char dset_dset_name[256]; const char dset_name[256] = "$group_dset$";
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);
}
trexio_hdf5_t* f = (trexio_hdf5_t*) file; 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; trexio_exit_code rc_write = TREXIO_FAILURE;
/* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */ /* 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 */ /* If the file does not exist -> create it and write */
/* Create chunked dataset with dtype datatype and write indices into it */ /* 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; if (rc_write != TREXIO_SUCCESS) return rc_write;
} else { } 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}; hsize_t offset_data[1] = {(hsize_t) offset_file};
/* Create chunked dataset with dtype datatype and write indices into it */ /* 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; 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 (file == NULL) return TREXIO_INVALID_ARG_1;
if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (size_max == NULL) return TREXIO_INVALID_ARG_2;
char dset_dset_name[128]; const char dset_name[256] = "$group_dset$";
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 trexio_hdf5_t* f = (const trexio_hdf5_t*) file; 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; if (dset_id <= 0) return TREXIO_INVALID_ID;
hid_t fspace_id = H5Dget_space(dset_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; trexio_hdf5_t* f = (trexio_hdf5_t*) file;
if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT; if (f->$group$_group == (hsize_t) 0) return TREXIO_HAS_NOT;
char dset_dset_name[128]; const char dset_name[256] = "$group_dset$";
memset(dset_dset_name, 0, sizeof(dset_dset_name));
const int32_t trexio_state = file->state;
if (trexio_state != 0) { herr_t status = H5LTfind_dataset(f->$group$_group, dset_name);
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);
/* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */
if (status == 1){ if (status == 1){
return TREXIO_SUCCESS; return TREXIO_SUCCESS;

68
src/templates_text/templator_text.org
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@ -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 (eof_read_size == NULL) return TREXIO_INVALID_ARG_5;
if (dset == NULL) return TREXIO_INVALID_ARG_6; if (dset == NULL) return TREXIO_INVALID_ARG_6;
char file_name[256]; const char file_name[256] = "/$group_dset$.txt";
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);
}
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ /* 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]; char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */ /* 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 */ /* Append name of the file with sparse data */
strncat (file_full_path, file_name, strncat (file_full_path, file_name, sizeof(file_name));
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
/* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
FILE* f = fopen(file_full_path, "r"); 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 (file == NULL) return TREXIO_INVALID_ARG_1;
if (size_max == NULL) return TREXIO_INVALID_ARG_2; if (size_max == NULL) return TREXIO_INVALID_ARG_2;
char file_name[256]; const char file_name[256] = "/$group_dset$.txt.size";
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);
}
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ /* 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]; char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */ /* 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 */ /* Append name of the file with sparse data */
strncat (file_full_path, file_name, strncat (file_full_path, file_name, sizeof(file_name));
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
/* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */ /* Open the file in "r" (read) mode to guarantee that no truncation happens upon consecutive reads */
FILE* f = fopen(file_full_path, "r"); 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 (file == NULL) return TREXIO_INVALID_ARG_1;
if (dset == NULL) return TREXIO_INVALID_ARG_5; if (dset == NULL) return TREXIO_INVALID_ARG_5;
char file_name[256]; const char file_name[256] = "/$group_dset$.txt";
memset(file_name, 0, sizeof(file_name)); const int append_str_len = 6;
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);
}
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ /* 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]; char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */ /* 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 */ /* Append name of the file with sparse data */
strncat (file_full_path, file_name, strncat (file_full_path, file_name, sizeof(file_name));
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
/* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */ /* Open the file in "a" (append) mode to guarantee that no truncation happens upon consecutive writes */
FILE* f = fopen(file_full_path, "a"); 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; 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 */ /* 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 */ /* 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"); 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); memset (file_full_path, 0, TREXIO_MAX_FILENAME_LENGTH);
/* Copy directory name in file_full_path */ /* 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 */ /* Append name of the file with sparse data */
strncat (file_full_path, group_file_name, strncat (file_full_path, group_file_name, sizeof(group_file_name));
TREXIO_MAX_FILENAME_LENGTH-strlen(group_file_name));
bool file_exists = trexio_text_file_exists(file_full_path); 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; if (file == NULL) return TREXIO_INVALID_ARG_1;
char file_name[256]; const char file_name[256] = "/$group_dset$.txt";
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);
}
/* The full path to the destination TXT file with sparse data. This will include TREXIO directory name. */ /* 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]; char file_full_path[TREXIO_MAX_FILENAME_LENGTH];
/* Copy directory name in file_full_path */ /* 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 */ /* Append name of the file with sparse data */
strncat (file_full_path, file_name, strncat (file_full_path, file_name, sizeof(file_name));
TREXIO_MAX_FILENAME_LENGTH-strlen(file_name));
/* Check the return code of access function to determine whether the file with data exists or not */ /* 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){ if (access(file_full_path, F_OK) == 0){

49
tests/io_determinant_hdf5.c
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@ -6,7 +6,7 @@
#define TEST_BACKEND TREXIO_HDF5 #define TEST_BACKEND TREXIO_HDF5
#define TREXIO_FILE "test_determinant.h5" #define TREXIO_FILE "test_determinant.h5"
#define RM_COMMAND "rm -f " TREXIO_FILE #define RM_COMMAND "rm -rf " TREXIO_FILE
#define SIZE 100 #define SIZE 100
#define N_CHUNKS 5 #define N_CHUNKS 5
#define STATE_TEST 2 #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; uint64_t offset_d = 0UL;
if (offset != 0L) offset_f += offset; 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 // write n_chunks times using write_sparse
for(int i=0; i<N_CHUNKS; ++i){ 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]); rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
assert(rc == TREXIO_SUCCESS); 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); rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS); 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) // set state back to the default 0 (ground state)
rc = trexio_set_state(file, 0); rc = trexio_set_state(file, 0);
assert(rc == TREXIO_SUCCESS); 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(rc == TREXIO_SUCCESS);
assert(determinant_num == coeff_size); 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 // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); 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); rc = trexio_has_determinant_coefficient(file);
assert(rc==TREXIO_SUCCESS); 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 // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); 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 // define arrays to read into
int64_t* det_list_read; int64_t* det_list_read;
double* det_coef_read; double* det_coef_read;
double* det_coef_s2_read;
double check_diff; double check_diff;
uint64_t size_r = 40L; uint64_t size_r = 40L;
det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t)); 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_read = (double*) calloc(size_r,sizeof(double));
det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
// specify the read parameters, here: // 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 // 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]); //printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
assert(check_diff*check_diff < 1e-14); assert(check_diff*check_diff < 1e-14);
// read one chuk of coefficients for a different state int32_t read_state_id = 666;
rc = trexio_set_state(file, STATE_TEST); rc = trexio_read_state_id(file, &read_state_id);
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);
assert(rc == TREXIO_SUCCESS); 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) // 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; 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(rc == TREXIO_SUCCESS);
assert(det_num == size_check); assert(det_num == size_check);
// check conversion of determinants into orbital lists // check conversion of determinants into orbital lists
int64_t size_list = TREXIO_NORB_PER_INT * int_num; int64_t size_list = TREXIO_NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t)); 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 the memory
free(det_list_read); free(det_list_read);
free(det_coef_read); free(det_coef_read);
free(det_coef_s2_read);
free(det_list_check); free(det_list_check);
free(orb_list_up); free(orb_list_up);
free(orb_list_dn); 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; uint64_t offset_d = 0UL;
if (offset != 0L) offset_f += offset; 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 // write n_chunks times using write_sparse
for(int i=0; i<N_CHUNKS; ++i){ 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]); rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
assert(rc == TREXIO_SUCCESS); 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); rc = trexio_set_state(file, STATE_TEST);
assert(rc == TREXIO_SUCCESS); 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) // set state back to the default 0 (ground state)
rc = trexio_set_state(file, 0); rc = trexio_set_state(file, 0);
assert(rc == TREXIO_SUCCESS); 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(rc == TREXIO_SUCCESS);
assert(determinant_num == coeff_size); 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 // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); 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); rc = trexio_has_determinant_coefficient(file);
assert(rc==TREXIO_SUCCESS); 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 // close current session
rc = trexio_close(file); rc = trexio_close(file);
assert (rc == TREXIO_SUCCESS); 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 // define arrays to read into
int64_t* det_list_read; int64_t* det_list_read;
double* det_coef_read; double* det_coef_read;
double* det_coef_s2_read;
double check_diff; double check_diff;
uint64_t size_r = 40L; uint64_t size_r = 40L;
det_list_read = (int64_t*) calloc(2*int_num*size_r,sizeof(int64_t)); 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_read = (double*) calloc(size_r,sizeof(double));
det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
// specify the read parameters, here: // 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 // 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]); //printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
assert(check_diff*check_diff < 1e-14); assert(check_diff*check_diff < 1e-14);
// read one chuk of coefficients for a different state int32_t read_state_id = 666;
rc = trexio_set_state(file, STATE_TEST); rc = trexio_read_state_id(file, &read_state_id);
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);
assert(rc == TREXIO_SUCCESS); 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) // 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; 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(rc == TREXIO_SUCCESS);
assert(det_num == size_check); assert(det_num == size_check);
// check conversion of determinants into orbital lists // check conversion of determinants into orbital lists
int64_t size_list = TREXIO_NORB_PER_INT * int_num; int64_t size_list = TREXIO_NORB_PER_INT * int_num;
int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t)); 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 the memory
free(det_list_read); free(det_list_read);
free(det_coef_read); free(det_coef_read);
free(det_coef_s2_read);
free(det_list_check); free(det_list_check);
free(orb_list_up); free(orb_list_up);
free(orb_list_dn); 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_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_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_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_format_scanf', 'group_dset_format_printf', 'group_dset_sparse_dim',
'group_dset_sparse_indices_printf', 'group_dset_sparse_indices_scanf', 'group_dset_sparse_indices_printf', 'group_dset_sparse_indices_scanf',
'sparse_format_printf_8', 'sparse_format_printf_16', 'sparse_format_printf_32', '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' tmp_dict['is_index'] = 'false'
# add the list of dimensions # add the list of dimensions
if 'state.num' in v[1] and len(v[1]) > 1: tmp_dict['dims'] = [dim.replace('.','_') for dim in v[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]]
# add the rank # add the rank
tmp_dict['rank'] = 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]]. An illustration on how to read determinants is presented in the [[./examples.html][examples]].
#+NAME: determinant #+NAME: determinant
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|---------------+----------------+-------------------------------+--------------------------------------------------------| |---------------+----------------+---------------------+--------------------------------------------------------|
| ~num~ | ~dim readonly~ | | Number of determinants | | ~num~ | ~dim readonly~ | | Number of determinants |
| ~list~ | ~int special~ | ~(determinant.num)~ | List of determinants as integer bit fields | | ~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 | | ~coefficient~ | ~float buffer~ | ~(determinant.num)~ | Coefficients of the determinants from the CI expansion |
#+CALL: json(data=determinant, title="determinant") #+CALL: json(data=determinant, title="determinant")
@ -714,9 +714,9 @@ prim_factor =
:results: :results:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"determinant": { "determinant": {
"num" : [ "dim readonly", [] ] "num" : [ "dim readonly", [] ]
, "list" : [ "int special" , [ "determinant.num" ] ] , "list" : [ "int special" , [ "determinant.num" ] ]
, "coefficient" : [ "float buffer", [ "determinant.num", "state.num" ] ] , "coefficient" : [ "float buffer", [ "determinant.num" ] ]
} , } ,
#+end_src #+end_src
:end: :end:
@ -741,7 +741,7 @@ prim_factor =
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|-------------------+----------------+-----------------------------+------------------------------------------------| |-------------------+----------------+-----------------------------+------------------------------------------------|
| ~num~ | ~dim readonly~ | | Number of CSFs | | ~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 | | ~det_coefficient~ | ~float sparse~ | ~(determinant.num,csf.num)~ | Projection on the determinant basis |
#+CALL: json(data=csf, title="csf") #+CALL: json(data=csf, title="csf")
@ -751,7 +751,7 @@ prim_factor =
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"csf": { "csf": {
"num" : [ "dim readonly", [] ] "num" : [ "dim readonly", [] ]
, "coefficient" : [ "float buffer", [ "csf.num", "state.num" ] ] , "coefficient" : [ "float buffer", [ "csf.num" ] ]
, "det_coefficient" : [ "float sparse", [ "csf.num", "determinant.num" ] ] , "det_coefficient" : [ "float sparse", [ "csf.num", "determinant.num" ] ]
} , } ,
#+end_src #+end_src
@ -759,15 +759,15 @@ prim_factor =
* Excited states (state group) * Excited states (state group)
By default, the ~determinant~ group corresponds to the ground state. This group contains information about excited state. Since TREXIO version 2.3.0
However, it should be also possible to store the coefficients that the state-specific data (e.g. CI/CSF coeffcients, RDMs) is written in a separate
correspond to excited state wave functions for the same set of file in order to avoid over-complicated internal logics and global state switches.
determinants. This is the goal of the present group
#+NAME: state #+NAME: state
| Variable | Type | Dimensions | Description | | Variable | Type | Dimensions | Description |
|----------+-------+---------------+------------------------------------------------| |----------+-------+---------------+------------------------------------------------|
| ~num~ | ~dim~ | | Number of states (including the ground state) | | ~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) | | ~label~ | ~str~ | ~(state.num)~ | Label of a given state (e.g. 'S' for singlets) |
#+CALL: json(data=state, title="state") #+CALL: json(data=state, title="state")
@ -776,8 +776,9 @@ prim_factor =
:results: :results:
#+begin_src python :tangle trex.json #+begin_src python :tangle trex.json
"state": { "state": {
"num" : [ "dim", [] ] "num" : [ "dim", [] ]
, "label" : [ "str", [ "state.num" ] ] , "id" : [ "int", [] ]
, "label" : [ "str", [ "state.num" ] ]
} , } ,
#+end_src #+end_src
:end: :end: