tblite_wavefunction_localization_type Module Reference

Declaration of the abstract orbital localization method. More...

Data Types
type	localization_type
	Abstract base class for wavefunction orbital localization methods. More...
interface	prepare
	Prepare the localization objective to be maximized by the optimizer. More...

Functions/Subroutines
subroutine, public	get_common_origin_position (mol, bas, overlap, dipole, position)
	Construct the Cartesian position operators in a common origin.
subroutine, public	get_orbital_centers (mol, bas, overlap, dipole, coeff, nel, centers)
	Compute charge center position of each occupied orbital of a given coefficient set.
subroutine, public	get_localization_id (name, id, error)
	Translate a localization method name to its integer identifier.

Variables
type(enum_localization_method), parameter, public	localization_method = enum_localization_method()
	Actual enumerator for orbital localization methods.

Detailed Description

Declaration of the abstract orbital localization method.

Function/Subroutine Documentation

get_common_origin_position()

subroutine, public tblite_wavefunction_localization_type::get_common_origin_position	(	type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	overlap,
		real(wp), dimension(:, :, :), intent(in)	dipole,
		real(wp), dimension(:, :, :), intent(out), allocatable	position )

Construct the Cartesian position operators in a common origin.

Parameters

[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	overlap	Overlap integrals
[in]	dipole	Dipole integrals with moment operator centered on last index
[out]	position	Common-origin Cartesian position operators

get_localization_id()

subroutine, public tblite_wavefunction_localization_type::get_localization_id	(	character(len=*), intent(in)	name,
		integer, intent(out)	id,
		type(error_type), intent(out), allocatable	error )

Translate a localization method name to its integer identifier.

Parameters

[in]	name	Name of the localization method
[out]	id	Integer identifier of the localization method
[out]	error	Error handling

get_orbital_centers()

subroutine, public tblite_wavefunction_localization_type::get_orbital_centers	(	type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	overlap,
		real(wp), dimension(:, :, :), intent(in)	dipole,
		real(wp), dimension(:, :, :), intent(in)	coeff,
		real(wp), dimension(:), intent(in)	nel,
		real(wp), dimension(:, :, :), intent(out)	centers )

Compute charge center position of each occupied orbital of a given coefficient set.

Parameters

[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	overlap	Overlap integrals
[in]	dipole	Dipole integrals with moment operator centered on last index
[in]	coeff	Orbital coefficients
[in]	nel	Number of electrons in each spin channel
[out]	centers	Orbital centers with virtual columns left at zero