(
basis_set: &str,
radial_precision: f64,
min_num_angular_points: usize,
max_num_angular_points: usize,
proton_charges: Vec<i32>,
center_index: usize,
center_coordinates_bo
| 13 | |
| 14 | #[pyfunction] |
| 15 | pub fn atom_grid_bse( |
| 16 | basis_set: &str, |
| 17 | radial_precision: f64, |
| 18 | min_num_angular_points: usize, |
| 19 | max_num_angular_points: usize, |
| 20 | proton_charges: Vec<i32>, |
| 21 | center_index: usize, |
| 22 | center_coordinates_bohr: Vec<(f64, f64, f64)>, |
| 23 | hardness: usize, |
| 24 | ) -> (Vec<(f64, f64, f64)>, Vec<f64>) { |
| 25 | let (alpha_min, alpha_max) = |
| 26 | bse::ang_min_and_max(basis_set, proton_charges[center_index] as usize); |
| 27 | |
| 28 | atom_grid( |
| 29 | alpha_min, |
| 30 | alpha_max, |
| 31 | radial_precision, |
| 32 | min_num_angular_points, |
| 33 | max_num_angular_points, |
| 34 | proton_charges, |
| 35 | center_index, |
| 36 | center_coordinates_bohr, |
| 37 | hardness, |
| 38 | ) |
| 39 | } |
| 40 | |
| 41 | #[pyfunction] |
| 42 | pub fn atom_grid( |
nothing calls this directly
no test coverage detected