orbital_transformation_matrices Module Reference

Calculation of the spherical harmonics and the corresponding orbital transformation matrices. More...

Functions/Subroutines
subroutine, public	deallocate_spherical_harmonics ()
	Deallocate the orbital transformation matrices. More...
subroutine, public	init_spherical_harmonics (maxl, output_unit)
	Initialize or update the orbital transformation matrices. More...

Variables
type(orbtramat_type), dimension(:), pointer, public	orbtramat => NULL()

Detailed Description

Calculation of the spherical harmonics and the corresponding orbital transformation matrices.

Literature

H. B. Schlegel, M. J. Frisch, Int. J. Quantum Chem. 54, 83 (1995)

History

• restructured and cleaned (20.05.2004,MK)

Author

Matthias Krack (08.06.2000)

Function/Subroutine Documentation

deallocate_spherical_harmonics()

subroutine, public orbital_transformation_matrices::deallocate_spherical_harmonics

Deallocate the orbital transformation matrices.

Date

20.05.2004

Author

MK

Version

1.0

Definition at line 225 of file orbital_transformation_matrices.F.

Here is the caller graph for this function:

init_spherical_harmonics()

subroutine, public orbital_transformation_matrices::init_spherical_harmonics	(	integer, intent(in)	maxl,
		integer	output_unit
	)

Initialize or update the orbital transformation matrices.

Parameters

maxl	...
output_unit	...

Date

09.07.1999

Variables

• maxl : Maximum angular momentum quantum number

Author

MK

Version

1.0

Definition at line 255 of file orbital_transformation_matrices.F.

Here is the call graph for this function:

Here is the caller graph for this function:

Variable Documentation

orbtramat

type(orbtramat_type), dimension(:), pointer, public orbital_transformation_matrices::orbtramat => NULL()

Definition at line 47 of file orbital_transformation_matrices.F.