C++ (Cpp) GTOeval_cart_drv Exemples

Exemple #1

Fichier : deriv1.c Projet : chrinide/pyscf

void GTOval_ip_cart(int ngrids, int *shls_slice, int *ao_loc,
                    double *ao, double *coord, char *non0table,
                    int *atm, int natm, int *bas, int nbas, double *env)
{
        int param[] = {1, 3};
        GTOeval_cart_drv(GTOshell_eval_grid_ip_cart, GTOcontract_exp1, 1,
                         ngrids, param, shls_slice, ao_loc,
                         ao, coord, non0table, atm, natm, bas, nbas, env);
}

Exemple #2

Fichier : deriv1.c Projet : berquist/pyscf

void GTOval_ip_cart(int nao, int ngrids,
                    int blksize, int bastart, int bascount,
                    double *ao, double *coord, char *non0table,
                    int *atm, int natm, int *bas, int nbas, double *env)
{
        int param[] = {1, 3};
        GTOeval_cart_drv(GTOshell_eval_grid_ip_cart, GTOcontract_exp1,
                         param, nao, ngrids, blksize, bastart, bascount,
                         ao, coord, non0table, atm, natm, bas, nbas, env);
}