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https://github.com/TREX-CoE/trexio.git
synced 2024-08-24 22:21:43 +02:00
Test I/O of coefficients for two states
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@ -26,10 +26,12 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
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// parameters to be written
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int64_t* det_list;
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double* det_coef;
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int mo_num = 150;
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det_list = (int64_t*) calloc(2*3*SIZE, sizeof(int64_t));
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det_coef = (double*) calloc(SIZE, sizeof(double));
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for(int i=0; i<SIZE; i++){
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det_list[6*i] = 6*i;
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@ -38,6 +40,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
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det_list[6*i+3] = 6*i+3;
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det_list[6*i+4] = 6*i+4;
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det_list[6*i+5] = 6*i+5;
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det_coef[i] = 3.14 + (double) i;
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}
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// write mo_num which will be used to determine the optimal size of int indices
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@ -54,8 +57,25 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
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// write n_chunks times using write_sparse
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for(int i=0; i<N_CHUNKS; ++i){
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rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[6*offset_d]);
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rc = trexio_write_determinant_list(file, offset_f, chunk_size, &det_list[6*offset_d]);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
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assert(rc == TREXIO_SUCCESS);
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// The block below will write the coefficients for state #2
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rc = trexio_set_state(file, 2);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
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assert(rc == TREXIO_SUCCESS);
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// set state back to the default 0 (ground state)
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rc = trexio_set_state(file, 0);
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assert(rc == TREXIO_SUCCESS);
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// =================================================
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offset_d += chunk_size;
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offset_f += chunk_size;
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}
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@ -66,6 +86,7 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
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// free the allocated memeory
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free(det_list);
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free(det_coef);
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/*================= END OF TEST ==================*/
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@ -90,6 +111,20 @@ static int test_has_determinant(const char* file_name, const back_end_t backend)
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rc = trexio_has_determinant_list(file);
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assert(rc==TREXIO_SUCCESS);
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// now check that previously written determinant_coefficient exists
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rc = trexio_has_determinant_coefficient(file);
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assert(rc==TREXIO_SUCCESS);
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// also check for state 2
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rc = trexio_set_state(file, 2);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_has_determinant_coefficient(file);
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assert(rc==TREXIO_SUCCESS);
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rc = trexio_set_state(file, 0);
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assert(rc == TREXIO_SUCCESS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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@ -115,9 +150,14 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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// define arrays to read into
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int64_t* det_list_read;
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double* det_coef_read;
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double* det_coef_s2_read;
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double check_diff;
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uint64_t size_r = 40L;
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det_list_read = (int64_t*) calloc(2*3*size_r,sizeof(int64_t));
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det_coef_read = (double*) calloc(size_r,sizeof(double));
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det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
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// specify the read parameters, here:
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// 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
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@ -136,6 +176,31 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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assert(det_list_read[0] == 0);
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assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset));
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rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
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assert(rc == TREXIO_SUCCESS);
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assert(chunk_read == read_size_check);
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check_diff = det_coef_read[0] - 0.;
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assert(check_diff*check_diff < 1e-14);
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check_diff = det_coef_read[offset_data_read] - (3.14 + (double) (offset_file_read-offset));
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//printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
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assert(check_diff*check_diff < 1e-14);
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// read one chuk of coefficients for a different state
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rc = trexio_set_state(file, 2);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_s2_read[offset_data_read]);
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assert(rc == TREXIO_SUCCESS);
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assert(chunk_read == read_size_check);
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check_diff = det_coef_s2_read[0] - 0.;
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assert(check_diff*check_diff < 1e-14);
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rc = trexio_set_state(file, 0);
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assert(rc == TREXIO_SUCCESS);
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// now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
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offset_file_read = 97L;
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offset_data_read = 1;
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@ -143,12 +208,13 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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if (offset != 0L) offset_file_read += offset;
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chunk_read = read_size_check;
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// read one chunk that will reach EOF and return TREXIO_END code
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rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[6*offset_data_read]);
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/*
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printf("%s\n", trexio_string_of_error(rc));
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for (int i=0; i<size_r; i++) {
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printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
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printf("%lld %lld\n", det_list_read[6*i], det_list_read[6*i+5]);
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}
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*/
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assert(rc == TREXIO_END);
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@ -156,6 +222,21 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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assert(det_list_read[6*size_r-1] == 0);
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assert(det_list_read[6*offset_data_read] == 6 * (int64_t) (offset_file_read-offset));
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chunk_read = read_size_check;
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rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_read[offset_data_read]);
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/*
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printf("%s\n", trexio_string_of_error(rc));
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for (int i=0; i<size_r; i++) {
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printf("%lf\n", det_coef_read[i]);
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}
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*/
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assert(rc == TREXIO_END);
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assert(chunk_read == eof_read_size_check);
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check_diff= det_coef_read[size_r-1] - 0.;
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//printf("%lf %lf\n", check_diff, det_coef_read[size_r-1]);
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assert(check_diff*check_diff < 1e-14);
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// check the value of determinant_num
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int32_t det_num = 0;
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int32_t size_check = SIZE;
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@ -171,6 +252,8 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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// free the memory
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free(det_list_read);
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free(det_coef_read);
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free(det_coef_s2_read);
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/*================= END OF TEST ==================*/
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@ -64,6 +64,18 @@ static int test_write_determinant (const char* file_name, const back_end_t backe
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rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
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assert(rc == TREXIO_SUCCESS);
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// The block below will write the coefficients for state #2
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rc = trexio_set_state(file, 2);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_write_determinant_coefficient(file, offset_f, chunk_size, &det_coef[offset_d]);
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assert(rc == TREXIO_SUCCESS);
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// set state back to the default 0 (ground state)
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rc = trexio_set_state(file, 0);
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assert(rc == TREXIO_SUCCESS);
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// =================================================
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offset_d += chunk_size;
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offset_f += chunk_size;
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}
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@ -103,6 +115,16 @@ static int test_has_determinant(const char* file_name, const back_end_t backend)
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rc = trexio_has_determinant_coefficient(file);
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assert(rc==TREXIO_SUCCESS);
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// also check for state 2
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rc = trexio_set_state(file, 2);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_has_determinant_coefficient(file);
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assert(rc==TREXIO_SUCCESS);
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rc = trexio_set_state(file, 0);
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assert(rc == TREXIO_SUCCESS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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@ -129,11 +151,13 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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// define arrays to read into
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int64_t* det_list_read;
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double* det_coef_read;
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double* det_coef_s2_read;
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double check_diff;
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uint64_t size_r = 40L;
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det_list_read = (int64_t*) calloc(2*3*size_r,sizeof(int64_t));
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det_coef_read = (double*) calloc(size_r,sizeof(double));
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det_coef_s2_read = (double*) calloc(size_r,sizeof(double));
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// specify the read parameters, here:
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// 1 chunk of 10 elements using offset of 40 (i.e. lines No. 40--59) into elements of the array starting from 5
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@ -163,6 +187,20 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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//printf("%lf %lf\n", check_diff, det_coef_read[offset_data_read]);
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assert(check_diff*check_diff < 1e-14);
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// read one chuk of coefficients for a different state
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rc = trexio_set_state(file, 2);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_read_determinant_coefficient(file, offset_file_read, &chunk_read, &det_coef_s2_read[offset_data_read]);
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assert(rc == TREXIO_SUCCESS);
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assert(chunk_read == read_size_check);
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check_diff = det_coef_s2_read[0] - 0.;
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assert(check_diff*check_diff < 1e-14);
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rc = trexio_set_state(file, 0);
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assert(rc == TREXIO_SUCCESS);
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// now attempt to read so that one encounters end of file during reading (i.e. offset_file_read + chunk_read > size_max)
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offset_file_read = 97L;
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offset_data_read = 1;
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@ -215,6 +253,7 @@ static int test_read_determinant (const char* file_name, const back_end_t backen
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// free the memory
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free(det_list_read);
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free(det_coef_read);
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free(det_coef_s2_read);
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/*================= END OF TEST ==================*/
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