Function qsym2::angmom::sh_rotation_3d::rlmat

pub fn rlmat(l: u32, rmat: &Array2<f64>, rlm1: &Array2<f64>) -> Array2<f64>

Computes the representation matrix $\mathbf{R}^l$ for a transformation of interest in the basis of real spherical harmonics $Y_{lm}$ ordered by increasing $m$, as defined in Equation 5.8 and given in Equation 8.1 of Ivanic, J. & Ruedenberg, K. Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion. The Journal of Physical Chemistry 100, 9099–9100 (1996), DOI.

Arguments

• l - The spherical harmonic order $l \ge 2$.
• rmat - The representation matrix of the transformation of interest in the basis of coordinate functions $(y, z, x)$, which are isosymmetric to the real spherical harmonics $(Y_{1, -1}, Y_{1, 0}, Y_{1, 1})$.
• rlm1 - The representation matrix of the transformation of interest in the basis of the real spherical harmonics $Y_{l-1, m}$ ordered by increasing $m$.

Returns

The required representation matrix $\mathbf{R}^l$.

Panics

Panics when l is less than 2.