molsym.salcs.spherical_harmonics

This code generates the rotation matrices for real spherical harmonics by a recursion relation found in “Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion.” J. Ivanic and K. Rudenberg: doi/10.1021/jp953350u

Functions

Pfun(l, i, m1, m2, rot, Rsh)	Generates function P, eq.
UWVCoefficient(l, m1, m2)	Generates u, w, and v coefficients, eq.
Ufun(l, m1, m2, rot, Rsh)	Generates function U, eq.
Vfun(l, m1, m2, rot, Rsh)	Generates function V, eq.
Wfun(l, m1, m2, rot, Rsh)	Generates function W, eq.
adapt(rot)	For l = 1, RSH and cartesians are the same, just rotate for convention y -> x z -> y x -> z
generateRotations(Lmax, rot)	This code generates the rotation matrices for real spherical harmonics by a recursion relation found in "Rotation Matrices for Real Spherical Harmonics.
generateshuffle(l)	Return list ordering m_l by 0, 1, -1, 2, -2, ..., l, -l.
obstruct(atom1, atom2, nbas_vec)	Count the number of shells between an atom.
rotate_em(maxam, ops)	Collect parameterized rsh rotations for each symmetry operation.

Classes

SphericalHarmonics(symtext, fxn_list)

FunctionSet for spherical harmonic basis functions.