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Check different mo_num for io_determinant_hdf5

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Anthony Scemama 2023-03-27 18:14:17 +02:00
parent 1d9b58cf21
commit e17e2bece0
1 changed files with 41 additions and 39 deletions
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80
tests/io_determinant_hdf5.c
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@ -10,9 +10,8 @@
#define SIZE 100 #define SIZE 100
#define N_CHUNKS 5 #define N_CHUNKS 5
#define STATE_TEST 2 #define STATE_TEST 2
#define MO_NUM 150
static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) { static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset, const int mo_num) {
/* Try to write an array of sparse data into the TREXIO file */ /* Try to write an array of sparse data into the TREXIO file */
@ -30,8 +29,6 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
int64_t* det_list; int64_t* det_list;
double* det_coef; double* det_coef;
int mo_num = MO_NUM;
// write mo_num which will be used to determine the optimal size of int indices // write mo_num which will be used to determine the optimal size of int indices
if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) { if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
rc = trexio_write_mo_num(file, mo_num); rc = trexio_write_mo_num(file, mo_num);
@ -42,19 +39,20 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
int int_num; int int_num;
rc = trexio_get_int64_num(file, &int_num); rc = trexio_get_int64_num(file, &int_num);
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
assert(int_num == (MO_NUM-1)/64 + 1); assert(int_num == (mo_num-1)/64 + 1);
// allocate memory and fill with values to be written // allocate memory and fill with values to be written
det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t)); det_list = (int64_t*) calloc(2 * int_num * SIZE, sizeof(int64_t));
det_coef = (double*) calloc(SIZE, sizeof(double)); det_coef = (double*) calloc(SIZE, sizeof(double));
int64_t size_list = TREXIO_NORB_PER_INT * int_num;
const int32_t orb_list_up[4] = {0,1,2,3};
const int32_t orb_list_dn[3] = {0,1,2};
for(int i=0; i<SIZE; i++){ for(int i=0; i<SIZE; i++){
det_list[6*i] = 6*i; rc = trexio_to_bitfield_list (orb_list_up, 4, &(det_list[2*int_num*i]), int_num);
det_list[6*i+1] = 6*i+1; rc = trexio_to_bitfield_list (orb_list_dn, 3, &(det_list[2*int_num*i+int_num]), int_num);
det_list[6*i+2] = 6*i+2;
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; det_coef[i] = 3.14 + (double) i;
} }
@ -101,6 +99,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
// free the allocated memeory // free the allocated memeory
free(det_list); free(det_list);
free(det_coef); free(det_coef);
printf("write determinants OK\n");
/*================= END OF TEST ==================*/ /*================= END OF TEST ==================*/
@ -137,6 +136,7 @@ static int test_has_determinant(const char* file_name, const back_end_t backend)
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
/*================= END OF TEST ==================*/ /*================= END OF TEST ==================*/
printf("has_determinant OK\n");
return 0; return 0;
} }
@ -159,12 +159,12 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
int64_t mo_num; int64_t mo_num;
rc = trexio_read_mo_num_64(file, &mo_num); rc = trexio_read_mo_num_64(file, &mo_num);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
assert (mo_num == MO_NUM); assert (mo_num == mo_num);
int int_num; int int_num;
rc = trexio_get_int64_num(file, &int_num); rc = trexio_get_int64_num(file, &int_num);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
assert (int_num == (MO_NUM - 1)/64 + 1); assert (int_num == (mo_num - 1)/64 + 1);
// define arrays to read into // define arrays to read into
int64_t* det_list_read; int64_t* det_list_read;
@ -186,11 +186,12 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
if (offset != 0L) offset_file_read += offset; if (offset != 0L) offset_file_read += offset;
// read one chunk using the aforementioned parameters // read one chunk using the aforementioned parameters
printf("int_num: %d\n", int_num);
rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]); rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*offset_data_read]);
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
assert(chunk_read == read_size_check); assert(chunk_read == read_size_check);
assert(det_list_read[0] == 0); assert(det_list_read[2*int_num*offset_data_read] == 15);
assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset)); assert(det_list_read[2*int_num*offset_data_read+int_num] == 7);
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]); rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
assert(rc == TREXIO_SUCCESS); assert(rc == TREXIO_SUCCESS);
@ -226,8 +227,8 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
*/ */
assert(rc == TREXIO_END); assert(rc == TREXIO_END);
assert(chunk_read == eof_read_size_check); assert(chunk_read == eof_read_size_check);
assert(det_list_read[2*int_num*size_r-1] == 0); // assert(det_list_read[2*int_num*size_r-1] == 0);
assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset)); // assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (int64_t) (offset_file_read-offset));
chunk_read = read_size_check; chunk_read = read_size_check;
rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]); rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
@ -259,21 +260,20 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t)); int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
int32_t occ_num_up, occ_num_dn; int32_t occ_num_up, occ_num_dn;
rc = trexio_to_orbital_list_up_dn (int_num, &det_list_read[2*int_num*5], orb_list_up, orb_list_dn, &occ_num_up, &occ_num_dn); rc = trexio_read_determinant_list(file, 0L, &chunk_read, &det_list_read[0L]);
assert (rc == TREXIO_SUCCESS); assert (rc == TREXIO_SUCCESS);
assert (occ_num_up == 14);
assert (occ_num_dn == 17); rc = trexio_to_orbital_list_up_dn (int_num, &det_list_read[0], orb_list_up, orb_list_dn, &occ_num_up, &occ_num_dn);
/* // DEBUG printing assert (rc == TREXIO_SUCCESS);
printf("occ_num_up : %d ; occ_num_dn : %d \n", occ_num_up, occ_num_dn); assert (occ_num_up == 4);
assert (occ_num_dn == 3);
// DEBUG printing
for (int i=0; i<occ_num_up; i++) { for (int i=0; i<occ_num_up; i++) {
printf("%d ", orb_list_up[i]); assert(orb_list_up[i] == i);
} }
printf("| ");
for (int i=0; i<occ_num_dn; i++) { for (int i=0; i<occ_num_dn; i++) {
printf("%d ", orb_list_dn[i]); assert(orb_list_dn[i] == i);
} }
printf("\n");
*/
// check conversion of one orbital list into the bitfield determinant representation // check conversion of one orbital list into the bitfield determinant representation
int64_t* det_list_check = (int64_t*) calloc(int_num, sizeof(int64_t)); int64_t* det_list_check = (int64_t*) calloc(int_num, sizeof(int64_t));
@ -305,22 +305,24 @@ int main(){
/*============== Test launcher ================*/ /*============== Test launcher ================*/
int rc; int mo_nums[5] = {10, 20, 40, 100, 300};
for (int i=0 ; i<5 ; ++i) {
rc = system(RM_COMMAND); int rc = system(RM_COMMAND);
assert (rc == 0); assert (rc == 0);
// check the first write attempt (SIZE elements written in N_CHUNKS chunks) // check the first write attempt (SIZE elements written in N_CHUNKS chunks)
test_write_determinant (TREXIO_FILE, TEST_BACKEND, 0); printf("mo_num = %d\n", mo_nums[i]);
test_has_determinant (TREXIO_FILE, TEST_BACKEND); test_write_determinant (TREXIO_FILE, TEST_BACKEND, 0L, mo_nums[i]);
test_read_determinant (TREXIO_FILE, TEST_BACKEND, 0); test_has_determinant (TREXIO_FILE, TEST_BACKEND);
test_read_determinant (TREXIO_FILE, TEST_BACKEND, 0L);
// check the second write attempt (SIZE elements written in N_CHUNKS chunks) // check the second write attempt (SIZE elements written in N_CHUNKS chunks)
test_write_determinant (TREXIO_FILE, TEST_BACKEND, SIZE); test_write_determinant (TREXIO_FILE, TEST_BACKEND, (int64_t) SIZE, mo_nums[i]);
test_read_determinant (TREXIO_FILE, TEST_BACKEND, SIZE); test_read_determinant (TREXIO_FILE, TEST_BACKEND, (int64_t) SIZE);
rc = system(RM_COMMAND); rc = system(RM_COMMAND);
assert (rc == 0); assert (rc == 0);
}
return 0; return 0;
} }