localization Module

this module contains routines for orbital localization parts of the code has been copied from Kotas original code


Uses


Subroutines

public subroutine fix_orbitals_on_nuclei(p, b, f, mo_index, nuc_index)

find the best permutation of orbitals specified in MO_index such that sum(gross_pop(MO_index(:),nuc_index(:))) is maximized

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(basis), intent(in) :: b
type(wf_data), intent(inout) :: f
integer, intent(in) :: mo_index(:)
integer, intent(in) :: nuc_index(:)

public subroutine localize_orbitals(p, g, b, f, mo_index)

localizes orbitals in MO_index array

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(grid3d), intent(in) :: g
type(basis), intent(in) :: b
type(wf_data), intent(inout) :: f
integer :: mo_index(:)