qsym2::symmetry::symmetry_transformation

Function assemble_sh_rotation_3d_matrices

Source 
pub fn assemble_sh_rotation_3d_matrices(
    bao: &BasisAngularOrder<'_>,
    rmat: &Array2<f64>,
    perm: Option<&Permutation<usize>>,
) -> Result<Vec<Array2<f64>>, Error>
Expand description

Assembles spherical-harmonic rotation matrices for all shells.

§Arguments

  • bao - A structure specifying the angular order of the underlying basis.
  • rmat - The three-dimensional representation matrix of the transformation in the basis of coordinate functions $(y, z, x)$.
  • perm - An optional permutation describing how any off-origin sites are permuted amongst each other under the transformation.

§Returns

A vector of spherical-harmonic rotation matrices, one for each shells in bao. Non-standard orderings of functions in shells are taken into account.