mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-07-22 18:57:39 +02:00
155 lines
3.8 KiB
C
155 lines
3.8 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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#define TEST_BACKEND TREXIO_HDF5
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#define TREXIO_FILE "test_num.h5"
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#define RM_COMMAND "rm -rf " TREXIO_FILE
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static int test_write_num (const char* file_name, const back_end_t backend) {
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/* Try to write a dimensioning attribute (num variable) into the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be written
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int num = 12;
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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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// write numerical attribute in an empty file
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rc = trexio_write_nucleus_num(file, num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_repulsion(file, 2.14171677);
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assert (rc == TREXIO_SUCCESS);
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// attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2
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rc = trexio_write_mo_num(file, 0);
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assert (rc == TREXIO_INVALID_NUM);
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// write numerical attribute ao_cartesian as 0
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rc = trexio_write_ao_cartesian(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_has_num (const char* file_name, const back_end_t backend) {
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/* Try to check the existence of a dimensioning attribute (num variable) 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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// check that the previously written num variable exists
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rc = trexio_has_nucleus_num(file);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_has_nucleus_repulsion(file);
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assert (rc == TREXIO_SUCCESS);
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// check that the num variable does not exist
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rc = trexio_has_mo_num(file);
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assert (rc == TREXIO_HAS_NOT);
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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_num (const char* file_name, const back_end_t backend) {
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/* Try to read a dimensioning attribute (num variable) from the TREXIO file */
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be read
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int num;
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int cartesian;
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float repulsion_32;
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double repulsion_64, d;
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/*================= START OF TEST ==================*/
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// open file in 'read' mode
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file = trexio_open(file_name, 'r', backend, &rc);
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assert (file != NULL);
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// read numerical attribute from the file
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rc = trexio_read_nucleus_num(file, &num);
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assert (rc == TREXIO_SUCCESS);
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assert (num == 12);
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rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32);
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assert (rc == TREXIO_SUCCESS);
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d = repulsion_32 - 2.14171677;
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assert( d*d < 1.e-8 );
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rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64);
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assert (rc == TREXIO_SUCCESS);
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d = repulsion_64 - 2.14171677;
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assert( d*d < 1.e-14 );
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// read non-existing numerical attribute from the file
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rc = trexio_read_mo_num(file, &num);
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assert (rc == TREXIO_ATTR_MISSING);
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// read ao_cartesian (zero) value from the file
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rc = trexio_read_ao_cartesian(file, &cartesian);
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assert (rc == TREXIO_SUCCESS);
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assert (cartesian == 0);
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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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int main(void) {
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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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test_write_num (TREXIO_FILE, TEST_BACKEND);
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test_has_num (TREXIO_FILE, TEST_BACKEND);
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test_read_num (TREXIO_FILE, TEST_BACKEND);
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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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