assemble_sh_rotation_3d_matrices

qsym2::symmetry::symmetry_transformation

Function assemble_sh_rotation_3d_matrices 

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

Assembles spherical-harmonic rotation matrices for all shells.

§Arguments

  • baos - Structure specifying the angular order of the underlying basis, one for each explicit component per coefficient matrix.
  • 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 vectors of spherical-harmonic rotation matrices. Each inner vector is for each shells in bao, and each outer vector is for each explicit component per coefficient matrix. Non-standard orderings of functions in shells are taken into account.