orbital_transformation_matrices Module Reference

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

Data Types
type	orbrotmat_type

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

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

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 224 of file orbital_transformation_matrices.F.

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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 254 of file orbital_transformation_matrices.F.

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calculate_rotmat()

subroutine, public orbital_transformation_matrices::calculate_rotmat	(	type(orbrotmat_type), dimension(:), pointer	orbrotmat,
		real(kind=dp), dimension(3, 3)	rotmat,
		integer, intent(in)	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.

Parameters

orbrotmat	...
rotmat	...
lval	...

Definition at line 318 of file orbital_transformation_matrices.F.

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release_rotmat()

subroutine, public orbital_transformation_matrices::release_rotmat

(

type(orbrotmat_type), dimension(:), pointer

orbrotmat

)

Release rotation matrices.

Parameters

orbrotmat

...

Definition at line 561 of file orbital_transformation_matrices.F.

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Variable Documentation

orbtramat

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

Definition at line 47 of file orbital_transformation_matrices.F.

current_maxl

integer, save orbital_transformation_matrices::current_maxl = -1

Definition at line 53 of file orbital_transformation_matrices.F.