add radial_grid_lmg_bse which can accept basis set name

Author: bast

README.rst

@@ -202,8 +202,6 @@ As an example let us generate a grid for the water molecule:
        {0: 0.122, 1: 0.727},  # H
    ]
 
-   hardness = 3
-
    for center_index in range(len(center_coordinates_bohr)):
        # atom grid using explicit basis set parameters
        coordinates, weights = numgrid.atom_grid(
@@ -215,7 +213,7 @@ As an example let us generate a grid for the water molecule:
            proton_charges,
            center_index,
            center_coordinates_bohr,
-           hardness,
+           hardness=3,
        )
 
        # atom grid using basis set name
@@ -228,32 +226,29 @@ As an example let us generate a grid for the water molecule:
            proton_charges,
            center_index,
            center_coordinates_bohr,
-           hardness,
+           hardness=3,
        )
 
-       # radial grid using explicit basis set parameters
-       radii, weights = numgrid.radial_grid(
-           alpha_min[center_index],
-           alpha_max[center_index],
-           radial_precision,
-           proton_charges[center_index],
-       )
-
-       # angular grid with 14 points
-       coordinates, weights = numgrid.angular_grid(14)
-
-
-Unreleased functionality
-------------------------
-
-These will be released soon but I need to think carefully about the API.
-
-.. code:: python
-
-   import numgrid
+   # radial grid (LMG) using explicit basis set parameters
+   radii, weights = numgrid.radial_grid_lmg(
+       alpha_min={0: 0.3023, 1: 0.2753, 2: 1.185},
+       alpha_max=11720.0,
+       radial_precision=1.0e-12,
+       proton_charge=8,
+   )
+
+   # radial grid (LMG) using basis set name
+   radii, weights = numgrid.radial_grid_lmg_bse(
+       basis_set="cc-pVDZ",
+       radial_precision=1.0e-12,
+       proton_charge=8,
+   )
 
    # radial grid with 100 points using Krack-Koster approach
-   radii, weights = numgrid.radial_grid_kk(100)
+   radii, weights = numgrid.radial_grid_kk(num_points=100)
+
+   # angular grid with 14 points
+   coordinates, weights = numgrid.angular_grid(num_points=14)
 
 
 Notes and recommendations

example.py

@@ -20,8 +20,6 @@
     {0: 0.122, 1: 0.727},  # H
 ]
 
-hardness = 3
-
 for center_index in range(len(center_coordinates_bohr)):
     # atom grid using explicit basis set parameters
     coordinates, weights = numgrid.atom_grid(
@@ -33,7 +31,7 @@
         proton_charges,
         center_index,
         center_coordinates_bohr,
-        hardness,
+        hardness=3,
     )
 
     # atom grid using basis set name
@@ -46,19 +44,26 @@
         proton_charges,
         center_index,
         center_coordinates_bohr,
-        hardness,
+        hardness=3,
     )
 
-    # radial grid (LMG) using explicit basis set parameters
-    radii, weights = numgrid.radial_grid_lmg(
-        alpha_min[center_index],
-        alpha_max[center_index],
-        radial_precision,
-        proton_charges[center_index],
-    )
+# radial grid (LMG) using explicit basis set parameters
+radii, weights = numgrid.radial_grid_lmg(
+    alpha_min={0: 0.3023, 1: 0.2753, 2: 1.185},
+    alpha_max=11720.0,
+    radial_precision=1.0e-12,
+    proton_charge=8,
+)
+
+# radial grid (LMG) using basis set name
+radii, weights = numgrid.radial_grid_lmg_bse(
+    basis_set="cc-pVDZ",
+    radial_precision=1.0e-12,
+    proton_charge=8,
+)
 
-    # radial grid with 100 points using Krack-Koster approach
-    radii, weights = numgrid.radial_grid_kk(100)
+# radial grid with 100 points using Krack-Koster approach
+radii, weights = numgrid.radial_grid_kk(num_points=100)
 
-    # angular grid with 14 points
-    coordinates, weights = numgrid.angular_grid(14)
+# angular grid with 14 points
+coordinates, weights = numgrid.angular_grid(num_points=14)

src/lib.rs

@@ -16,3 +16,4 @@ pub use crate::atom::atom_grid_bse;
 pub use crate::lebedev::angular_grid;
 pub use crate::radial::radial_grid_kk;
 pub use crate::radial::radial_grid_lmg;
+pub use crate::radial::radial_grid_lmg_bse;

src/python.rs

@@ -6,6 +6,7 @@ use crate::atom::__pyo3_get_function_atom_grid_bse;
 use crate::lebedev::__pyo3_get_function_angular_grid;
 use crate::radial::__pyo3_get_function_radial_grid_kk;
 use crate::radial::__pyo3_get_function_radial_grid_lmg;
+use crate::radial::__pyo3_get_function_radial_grid_lmg_bse;
 
 #[pymodule]
 fn numgrid(_py: Python, m: &PyModule) -> PyResult<()> {
@@ -14,8 +15,9 @@ fn numgrid(_py: Python, m: &PyModule) -> PyResult<()> {
     m.add_function(wrap_pyfunction!(atom_grid, m)?)?;
     m.add_function(wrap_pyfunction!(atom_grid_bse, m)?)?;
     m.add_function(wrap_pyfunction!(angular_grid, m)?)?;
-    m.add_function(wrap_pyfunction!(radial_grid_lmg, m)?)?;
     m.add_function(wrap_pyfunction!(radial_grid_kk, m)?)?;
+    m.add_function(wrap_pyfunction!(radial_grid_lmg, m)?)?;
+    m.add_function(wrap_pyfunction!(radial_grid_lmg_bse, m)?)?;
 
     Ok(())
 }

src/radial.rs

@@ -5,6 +5,7 @@ use pyo3::prelude::*;
 use std::collections::HashMap;
 
 use crate::bragg;
+use crate::bse;
 use crate::parameters;
 use statrs::function::gamma;
 
@@ -71,6 +72,17 @@ fn test_radial_grid_kk() {
     ));
 }
 
+#[pyfunction]
+pub fn radial_grid_lmg_bse(
+    basis_set: &str,
+    radial_precision: f64,
+    proton_charge: i32,
+) -> (Vec<f64>, Vec<f64>) {
+    let (alpha_min, alpha_max) = bse::ang_min_and_max(basis_set, proton_charge as usize);
+
+    radial_grid_lmg(alpha_min, alpha_max, radial_precision, proton_charge)
+}
+
 #[pyfunction]
 pub fn radial_grid_lmg(
     alpha_min: HashMap<usize, f64>,