localization.f90 File Reference

Implements localized molecular orbitals as a post processing method. More...

Data Types
type	tblite_post_processing_localization::orbital_localization
	Localized molecular orbitals as a post-processing method. More...

Functions/Subroutines
subroutine, public	tblite_post_processing_localization::new_orbital_localization (self, error, method_id)
	Create a new orbital localization post-processing method.

Variables
character(len= *), parameter	tblite_post_processing_localization::label = "Localized molecular orbitals"

Detailed Description

Implements localized molecular orbitals as a post processing method.

Function/Subroutine Documentation

new_orbital_localization()

subroutine, public tblite_post_processing_localization::new_orbital_localization	(	type(orbital_localization), intent(out)	self,
		type(error_type), intent(out), allocatable	error,
		integer, intent(in)	method_id )

Create a new orbital localization post-processing method.

Parameters

[out]	self	Instance of the orbital localization post-processing
[out]	error	Error handling
[in]	method_id	Integer identifier of the localization method to use