mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-12-22 12:23:54 +01:00
350 lines
11 KiB
C
350 lines
11 KiB
C
#include "trexio.h"
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#include <assert.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <stdint.h>
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#define TEST_BACKEND TREXIO_TEXT
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#define TREXIO_FILE "test_determinant.dir"
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#define RM_COMMAND "rm -rf " TREXIO_FILE
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#define SIZE 100
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#define N_CHUNKS 5
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#define STATE_TEST 2
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#define MO_NUM 150
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static int test_write_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
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/* Try to write an array of sparse data into the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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/*================= START OF TEST ==================*/
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// open file in 'write' mode
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file = trexio_open(file_name, 'w', backend, &rc);
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assert (file != NULL);
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assert (rc == TREXIO_SUCCESS);
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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 = MO_NUM;
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// write mo_num which will be used to determine the optimal size of int indices
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if (trexio_has_mo_num(file) == TREXIO_HAS_NOT) {
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rc = trexio_write_mo_num(file, mo_num);
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assert(rc == TREXIO_SUCCESS);
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}
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// get the number of int64 bit fields per determinant
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int int_num;
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rc = trexio_get_int64_num(file, &int_num);
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assert(rc == TREXIO_SUCCESS);
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assert(int_num == (MO_NUM-1)/64 + 1);
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// allocate memory and fill with values to be written
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det_list = (int64_t*) calloc(2 * int_num * 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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det_list[6*i+1] = 6*i+1;
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det_list[6*i+2] = 6*i+2;
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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 dataset chunks of sparse data in the file (including FAKE statements)
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uint64_t chunk_size = (uint64_t) SIZE/N_CHUNKS;
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uint64_t offset_f = 0UL;
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uint64_t offset_d = 0UL;
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if (offset != 0L) offset_f += offset;
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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[2*int_num*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_TEST
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rc = trexio_set_state(file, STATE_TEST);
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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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// manually check the consistency of the determinant_num and coefficient_size after writing
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int64_t coeff_size = 0L;
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int64_t determinant_num = 0L;
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rc = trexio_read_determinant_num_64(file, &determinant_num);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_read_determinant_coefficient_size(file, &coeff_size);
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assert(rc == TREXIO_SUCCESS);
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assert(determinant_num == coeff_size);
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rc = trexio_set_state(file, STATE_TEST);
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assert(rc == TREXIO_SUCCESS);
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rc = trexio_read_determinant_coefficient_size(file, &coeff_size);
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assert(rc == TREXIO_SUCCESS);
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assert(determinant_num == coeff_size);
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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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// 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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return 0;
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}
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static int test_has_determinant(const char* file_name, const back_end_t backend) {
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/* Try to check the existence of a dataset of sparse data in the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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/*================= START OF TEST ==================*/
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// open file
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file = trexio_open(file_name, 'r', backend, &rc);
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assert (file != NULL);
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assert (rc == TREXIO_SUCCESS);
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// now check that previously written determinant_list exists
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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_TEST
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rc = trexio_set_state(file, STATE_TEST);
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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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/*================= END OF TEST ==================*/
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return 0;
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}
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static int test_read_determinant (const char* file_name, const back_end_t backend, const int64_t offset) {
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/* Try to read one chunk of dataset of sparse data in the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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/*================= START OF TEST ==================*/
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// open file
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file = trexio_open(file_name, 'r', backend, &rc);
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assert (file != NULL);
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assert (rc == TREXIO_SUCCESS);
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// compute how many integer bit fields is needed per determinant (for a given spin)
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int64_t mo_num;
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rc = trexio_read_mo_num_64(file, &mo_num);
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assert (rc == TREXIO_SUCCESS);
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assert (mo_num == MO_NUM);
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int int_num;
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rc = trexio_get_int64_num(file, &int_num);
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assert (rc == TREXIO_SUCCESS);
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assert (int_num == (MO_NUM - 1)/64 + 1);
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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*int_num*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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int64_t chunk_read = 10L;
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int64_t offset_file_read = 40L;
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int offset_data_read = 5;
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int64_t read_size_check;
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read_size_check = chunk_read;
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if (offset != 0L) offset_file_read += offset;
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// read one chunk using the aforementioned parameters
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rc = trexio_read_determinant_list(file, offset_file_read, &chunk_read, &det_list_read[2*int_num*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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assert(det_list_read[0] == 0);
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assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (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, STATE_TEST);
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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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int64_t eof_read_size_check = SIZE - offset_file_read; // if offset_file_read=97 => only 3 integrals will be read out of total of 100
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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[2*int_num*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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}
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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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assert(det_list_read[2*int_num*size_r-1] == 0);
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assert(det_list_read[2*int_num*offset_data_read] == 2 * int_num * (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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if (offset != 0L) size_check += offset;
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rc = trexio_read_determinant_num(file, &det_num);
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assert(rc == TREXIO_SUCCESS);
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assert(det_num == size_check);
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// check conversion of determinants into orbital lists
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int64_t size_list = TREXIO_NORB_PER_INT * int_num;
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int32_t* orb_list_up = (int32_t*) calloc(size_list, sizeof(int32_t));
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int32_t* orb_list_dn = (int32_t*) calloc(size_list, sizeof(int32_t));
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int32_t occ_num_up, occ_num_dn;
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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);
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assert (rc == TREXIO_SUCCESS);
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assert (occ_num_up == 14);
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assert (occ_num_dn == 17);
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/* // DEBUG printing
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printf("occ_num_up : %d ; occ_num_dn : %d \n", occ_num_up, occ_num_dn);
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for (int i=0; i<occ_num_up; i++) {
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printf("%d ", orb_list_up[i]);
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}
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printf("| ");
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for (int i=0; i<occ_num_dn; i++) {
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printf("%d ", orb_list_dn[i]);
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}
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printf("\n");
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*/
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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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// 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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free(orb_list_up);
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free(orb_list_dn);
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/*================= END OF TEST ==================*/
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return 0;
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}
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int main(){
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/*============== Test launcher ================*/
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int rc;
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rc = system(RM_COMMAND);
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assert (rc == 0);
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// check the first write attempt (SIZE elements written in N_CHUNKS chunks)
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test_write_determinant (TREXIO_FILE, TEST_BACKEND, 0);
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test_has_determinant (TREXIO_FILE, TEST_BACKEND);
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test_read_determinant (TREXIO_FILE, TEST_BACKEND, 0);
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// check the second write attempt (SIZE elements written in N_CHUNKS chunks)
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test_write_determinant (TREXIO_FILE, TEST_BACKEND, SIZE);
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test_read_determinant (TREXIO_FILE, TEST_BACKEND, SIZE);
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rc = system(RM_COMMAND);
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assert (rc == 0);
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return 0;
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}
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