orbital_transformation_matrices.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	orbital_transformation_matrices::orbrotmat_type

Modules
module	orbital_transformation_matrices
	Calculation of the spherical harmonics and the corresponding orbital transformation matrices.

Functions/Subroutines
subroutine, public	orbital_transformation_matrices::deallocate_spherical_harmonics ()
	Deallocate the orbital transformation matrices.
subroutine, public	orbital_transformation_matrices::init_spherical_harmonics (maxl, output_unit)
	Initialize or update the orbital transformation matrices.
subroutine, public	orbital_transformation_matrices::calculate_rotmat (orbrotmat, rotmat, lval)
	Calculate rotation matrices for spherical harmonics up to value l Joseph Ivanic and Klaus Ruedenberg Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion J. Phys. Chem. 1996, 100, 6342-6347.
subroutine, public	orbital_transformation_matrices::release_rotmat (orbrotmat)
	Release rotation matrices.

Variables
type(orbtramat_type), dimension(:), pointer, public	orbital_transformation_matrices::orbtramat => NULL()
integer, save	orbital_transformation_matrices::current_maxl = -1