C++ (Cpp) GTOeval_sph_drv示例

示例#1

文件： deriv1.c 项目： chrinide/pyscf

void GTOval_ip_sph(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_sph_drv(GTOshell_eval_grid_ip_cart, GTOcontract_exp1, 1,
                        ngrids, param, shls_slice, ao_loc,
                        ao, coord, non0table, atm, natm, bas, nbas, env);
}

示例#2

文件： deriv1.c 项目： berquist/pyscf

void GTOval_ip_sph(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_sph_drv(GTOshell_eval_grid_ip_cart, GTOcontract_exp1,
                        param, nao, ngrids, blksize, bastart, bascount,
                        ao, coord, non0table, atm, natm, bas, nbas, env);
}