#include "trexio.h" #include #include #include #define TEST_BACKEND TREXIO_HDF5 #define TREXIO_FILE "test_num.h5" #define RM_COMMAND "rm -rf " TREXIO_FILE static int test_write_num (const char* file_name, const back_end_t backend) { /* Try to write a dimensioning attribute (num variable) into the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be written int num = 12; /*================= START OF TEST ==================*/ // open file in 'write' mode file = trexio_open(file_name, 'w', backend, &rc); assert (file != NULL); // write numerical attribute in an empty file rc = trexio_write_nucleus_num(file, num); assert (rc == TREXIO_SUCCESS); rc = trexio_write_nucleus_repulsion(file, 2.14171677); assert (rc == TREXIO_SUCCESS); // attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2 rc = trexio_write_mo_num(file, 0); assert (rc == TREXIO_INVALID_NUM); // write numerical attribute ao_cartesian as 0 rc = trexio_write_ao_cartesian(file, 0); assert (rc == TREXIO_SUCCESS); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_has_num (const char* file_name, const back_end_t backend) { /* Try to check the existence of a dimensioning attribute (num variable) 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); // check that the previously written num variable exists rc = trexio_has_nucleus_num(file); assert (rc == TREXIO_SUCCESS); rc = trexio_has_nucleus_repulsion(file); assert (rc == TREXIO_SUCCESS); // check that the num variable does not exist rc = trexio_has_mo_num(file); assert (rc == TREXIO_HAS_NOT); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } static int test_read_num (const char* file_name, const back_end_t backend) { /* Try to read a dimensioning attribute (num variable) from the TREXIO file */ trexio_t* file = NULL; trexio_exit_code rc; // parameters to be read int num; int cartesian; float repulsion_32; double repulsion_64, d; /*================= START OF TEST ==================*/ // open file in 'read' mode file = trexio_open(file_name, 'r', backend, &rc); assert (file != NULL); // read numerical attribute from the file rc = trexio_read_nucleus_num(file, &num); assert (rc == TREXIO_SUCCESS); assert (num == 12); rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32); assert (rc == TREXIO_SUCCESS); d = repulsion_32 - 2.14171677; assert( d*d < 1.e-8 ); rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64); assert (rc == TREXIO_SUCCESS); d = repulsion_64 - 2.14171677; assert( d*d < 1.e-14 ); // read non-existing numerical attribute from the file rc = trexio_read_mo_num(file, &num); assert (rc == TREXIO_ATTR_MISSING); // read ao_cartesian (zero) value from the file rc = trexio_read_ao_cartesian(file, &cartesian); assert (rc == TREXIO_SUCCESS); assert (cartesian == 0); // close current session rc = trexio_close(file); assert (rc == TREXIO_SUCCESS); /*================= END OF TEST ==================*/ return 0; } int main(void) { /*============== Test launcher ================*/ int rc; rc = system(RM_COMMAND); assert (rc == 0); test_write_num (TREXIO_FILE, TEST_BACKEND); test_has_num (TREXIO_FILE, TEST_BACKEND); test_read_num (TREXIO_FILE, TEST_BACKEND); rc = system(RM_COMMAND); assert (rc == 0); return 0; }