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Test I/O of coefficients for two states

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This commit is contained in:
q-posev 2022-04-15 11:42:27 +02:00
parent d80fb125b9
commit 17ea14f648
2 changed files with 124 additions and 2 deletions
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87
tests/io_determinant_hdf5.c
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@ -26,10 +26,12 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
// parameters to be written
int64_t* det_list;
double* det_coef;
int mo_num = 150;
det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t));
det_coef = (double*) calloc(SIZE, sizeof(double));
for(int i=0; i<SIZE; i++){
det_list[6*i] = 6*i;
@ -38,6 +40,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
det_list[6*i+3] = 6*i+3;
det_list[6*i+4] = 6*i+4;
det_list[6*i+5] = 6*i+5;
det_coef[i] = 3.14 + (double) i;
}
// write mo_num which will be used to determine the optimal size of int indices
@ -54,8 +57,25 @@ 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[6*offset_d]);
assert(rc == TREXIO_SUCCESS);
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 #2
rc = trexio_set_state(file, 2);
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);
// =================================================
offset_d += chunk_size;
offset_f += chunk_size;
}
@ -66,6 +86,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
// free the allocated memeory
free(det_list);
free(det_coef);
/*================= END OF TEST ==================*/
@ -90,6 +111,20 @@ static int test_has_determinant(const char* file_name, const back_end_t backend)
rc = trexio_has_determinant_list(file);
assert(rc==TREXIO_SUCCESS);
// now check that previously written determinant_coefficient exists
rc = trexio_has_determinant_coefficient(file);
assert(rc==TREXIO_SUCCESS);
// also check for state 2
rc = trexio_set_state(file, 2);
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);
@ -115,9 +150,14 @@ 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*3*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
@ -136,6 +176,31 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert(det_list_read[0] == 0);
assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset));
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
assert(rc == TREXIO_SUCCESS);
assert(chunk_read == read_size_check);
check_diff = det_coef_read[0] - 0.;
assert(check_diff*check_diff < 1e-14);
check_diff = det_coef_read[offset_data_read] - (3.14 + (double) (offset_file_read-offset));
//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, 2);
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);
// 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_data_read = 1;
@ -143,12 +208,13 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
if (offset != 0L) offset_file_read += offset;
chunk_read = read_size_check;
// read one chunk that will reach EOF and return TREXIO_END code
rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[6*offset_data_read]);
/*
printf("%s\n", trexio_string_of_error(rc));
for (int i=0; i<size_r; i++) {
printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
}
*/
assert(rc == TREXIO_END);
@ -156,6 +222,21 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
assert(det_list_read[6*size_r-1] == 0);
assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset));
chunk_read = read_size_check;
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
/*
printf("%s\n", trexio_string_of_error(rc));
for (int i=0; i<size_r; i++) {
printf("%lf\n", det_coef_read[i]);
}
*/
assert(rc == TREXIO_END);
assert(chunk_read == eof_read_size_check);
check_diff= det_coef_read[size_r-1] - 0.;
//printf("%lf %lf\n", check_diff, det_coef_read[size_r-1]);
assert(check_diff*check_diff < 1e-14);
// check the value of determinant_num
int32_t det_num = 0;
int32_t size_check = SIZE;
@ -171,6 +252,8 @@ 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);
/*================= END OF TEST ==================*/

39
tests/io_determinant_text.c
View File

@ -64,6 +64,18 @@ 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 #2
rc = trexio_set_state(file, 2);
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);
// =================================================
offset_d += chunk_size;
offset_f += chunk_size;
}
@ -103,6 +115,16 @@ 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 2
rc = trexio_set_state(file, 2);
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);
@ -129,11 +151,13 @@ 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*3*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
@ -163,6 +187,20 @@ 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, 2);
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);
// 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_data_read = 1;
@ -215,6 +253,7 @@ 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);
/*================= END OF TEST ==================*/