#include "trexio.h" #include #include #include #include #define N_CHUNKS 4 static int test_write_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset, const int64_t mo_num) { /* Try to write an array of sparse data into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // parameters to be written int32_t* index; double* value; int64_t size = mo_num/2; index = calloc(4L*size, sizeof(int32_t)); value = calloc(size, sizeof(double)); for(int i=0; i 0 ? chunk_size : (uint64_t) size; int n_chunks = size/chunk_size; printf("chunk_size = %lld\n", chunk_size); printf("n_chunks = %d\n", n_chunks); uint64_t offset_f = 0UL + offset; uint64_t offset_d = 0UL; // write n_chunks times using write_sparse while(offset_d < size) { if (offset_d+chunk_size > size) chunk_size = size-offset_d; printf("chunk_size = %lld\n", chunk_size); if (chunk_size == 0L) break; rc = trexio_write_mo_2e_int_eri(file, offset_f, chunk_size, &index[4*offset_d], &value[offset_d]); printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc)); assert(rc == TREXIO_SUCCESS); offset_d += chunk_size; offset_f += chunk_size; } // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // free the allocated memeory free(index); free(value); /*================= END OF TEST ==================*/ return 0; } static int test_has_dset_sparse (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dataset of sparse data in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // check that the group exists rc = trexio_has_mo_2e_int(file); assert(rc==TREXIO_SUCCESS); // check that the group does not exist rc = trexio_has_rdm(file); assert(rc==TREXIO_HAS_NOT); // first check that mo_2e_int_eri_lr (we only write non-lr component in this unit test) rc = trexio_has_mo_2e_int_eri_lr(file); assert(rc==TREXIO_HAS_NOT); // check that previous call to has_sparse did not create a file/dset rc = trexio_has_mo_2e_int_eri_lr(file); assert(rc==TREXIO_HAS_NOT); // now check that previously written mo_2e_int_eri exists rc = trexio_has_mo_2e_int_eri(file); assert(rc==TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset_sparse (const char* file_name, const back_end_t backend, const int64_t offset) { /* Try to read one chunk of dataset of sparse data in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); int32_t mo_num = 0; rc = trexio_read_mo_num(file, &mo_num); assert(rc == TREXIO_SUCCESS); printf("%5d: mo_num = %d\n", __LINE__, mo_num); const int64_t size = mo_num/2; // define arrays to read into int32_t* index_read; double* value_read; uint64_t size_r = mo_num; index_read = (int32_t*) calloc(4L*size_r,sizeof(int32_t)); value_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 int64_t chunk_read = size/3; chunk_read = chunk_read < 2 ? 2 : chunk_read; int64_t offset_file_read = 1; int64_t read_size_check; read_size_check = chunk_read; if (offset != 0L) offset_file_read += offset; // read one chunk using the aforementioned parameters rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[0], &value_read[0]); printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc)); /* for (int i=0 ; i size_max) int64_t size_max; rc = trexio_read_mo_2e_int_eri_size(file, &size_max); assert(rc == TREXIO_SUCCESS); offset_file_read = size_max-chunk_read+1; int64_t eof_read_size_check = size_max - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100 // read one chunk that will reach EOF and return TREXIO_END code rc = trexio_read_mo_2e_int_eri(file, offset_file_read, &chunk_read, &index_read[0], &value_read[0]); printf("%5d: %s\n", __LINE__, trexio_string_of_error(rc)); assert(rc == TREXIO_END); printf("%d %d x\n", (int32_t) index_read[0], (int32_t) (4L*offset_file_read)); printf("%lld %lld\n", chunk_read, eof_read_size_check); assert(chunk_read == eof_read_size_check); printf("%d %d\n", index_read[0] , (int32_t) (offset_file_read - offset)); assert(index_read[0] == (int32_t) offset_file_read - offset); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); // free the memory free(index_read); free(value_read); /*================= END OF TEST ==================*/ return 0; } static int test_read_dset_sparse_size (const char* file_name, const back_end_t backend, const int64_t size_check) { /* Try to read a size of the dataset of sparse data in the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; /*================= START OF TEST ==================*/ // open file file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); assert (rc == TREXIO_SUCCESS); // define the variable to read into int64_t size_written; // read one chunk using the aforementioned parameters rc = trexio_read_mo_2e_int_eri_size(file, &size_written); assert(rc == TREXIO_SUCCESS); printf("%5d: %lld %lld\n", __LINE__, size_written, size_check); assert(size_written == size_check); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(){ /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); int32_t mo_num[8] = {6,12,30,62,252,510,1020,9000}; for (int i=0 ; i<8 ; ++i) { printf("%5d: mo_num = %d\n", __LINE__, mo_num[i]); const int64_t size = mo_num[i]/2; // check the first write attempt (SIZE elements written in N_CHUNKS chunks) test_write_dset_sparse (TREXIO_FILE, TEST_BACKEND, 0, mo_num[i]); test_has_dset_sparse (TREXIO_FILE, TEST_BACKEND); test_read_dset_sparse (TREXIO_FILE, TEST_BACKEND, 0); test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, size); // check the second write attempt (SIZE elements written in N_CHUNKS chunks) test_write_dset_sparse (TREXIO_FILE, TEST_BACKEND, size, mo_num[i]); test_read_dset_sparse (TREXIO_FILE, TEST_BACKEND, size); test_read_dset_sparse_size(TREXIO_FILE, TEST_BACKEND, 2*size); rc = system(RM_COMMAND); assert (rc == 0); } return 0; }