rename radial_grid to radial_grid_lmg

Author: bast

example.py

@@ -49,8 +49,8 @@
         hardness,
     )
 
-    # radial grid using explicit basis set parameters
-    radii, weights = numgrid.radial_grid(
+    # radial grid (LMG) using explicit basis set parameters
+    radii, weights = numgrid.radial_grid_lmg(
         alpha_min[center_index],
         alpha_max[center_index],
         radial_precision,

src/atom.rs

@@ -48,7 +48,7 @@ pub fn atom_grid(
     center_coordinates_bohr: Vec<(f64, f64, f64)>,
     hardness: usize,
 ) -> (Vec<(f64, f64, f64)>, Vec<f64>) {
-    let (rs, weights_radial) = radial::radial_grid(
+    let (rs, weights_radial) = radial::radial_grid_lmg(
         alpha_min,
         alpha_max,
         radial_precision,

src/lib.rs

@@ -14,5 +14,5 @@ mod tables;
 pub use crate::atom::atom_grid;
 pub use crate::atom::atom_grid_bse;
 pub use crate::lebedev::angular_grid;
-pub use crate::radial::radial_grid;
 pub use crate::radial::radial_grid_kk;
+pub use crate::radial::radial_grid_lmg;

src/python.rs

@@ -4,8 +4,8 @@ use pyo3::wrap_pyfunction;
 use crate::atom::__pyo3_get_function_atom_grid;
 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;
 use crate::radial::__pyo3_get_function_radial_grid_kk;
+use crate::radial::__pyo3_get_function_radial_grid_lmg;
 
 #[pymodule]
 fn numgrid(_py: Python, m: &PyModule) -> PyResult<()> {
@@ -14,7 +14,7 @@ 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, m)?)?;
+    m.add_function(wrap_pyfunction!(radial_grid_lmg, m)?)?;
     m.add_function(wrap_pyfunction!(radial_grid_kk, m)?)?;
 
     Ok(())

src/radial.rs

@@ -72,7 +72,7 @@ fn test_radial_grid_kk() {
 }
 
 #[pyfunction]
-pub fn radial_grid(
+pub fn radial_grid_lmg(
     alpha_min: HashMap<usize, f64>,
     alpha_max: f64,
     radial_precision: f64,

tests/integration_test.rs

@@ -166,13 +166,13 @@ fn angular_grid() {
 }
 
 #[test]
-fn radial_grid() {
+fn radial_grid_lmg() {
     let mut alpha_min: HashMap<usize, f64> = HashMap::new();
     alpha_min.insert(0, 0.3023);
     alpha_min.insert(1, 0.2753);
     alpha_min.insert(2, 1.185);
 
-    let (rs, ws) = numgrid::radial_grid(alpha_min, 11720.0, 1.0e-12, 8);
+    let (rs, ws) = numgrid::radial_grid_lmg(alpha_min, 11720.0, 1.0e-12, 8);
 
     let rs_reference: [f64; 106] = [
         0.0000012304794589759454,

tests/test.py

@@ -82,7 +82,7 @@ def _helper(use_bse):
         )
 
         # we only check that call works but for the moment do not verify results
-        r, w = numgrid.radial_grid(
+        r, w = numgrid.radial_grid_lmg(
             alpha_min[center_index],
             alpha_max[center_index],
             radial_precision,