tblite_scf_mixer_broyden::broyden_mixer Type Reference

Electronic mixer using modified Broyden scheme. More...

Inheritance diagram for tblite_scf_mixer_broyden::broyden_mixer:

Public Member Functions
procedure	next (self, error)
	Apply mixing to the density.
procedure	set_1d (self, qvec)
	Set new density from 1D array.
procedure	diff_1d (self, qvec)
	Set difference between new and old density from 1D array.
procedure	get_1d (self, qvec)
	Get density as 1D array.
procedure	get_error (self)
	Get error metric from mixing.
Public Member Functions inherited from tblite_scf_mixer_type::mixer_type
procedure(next), deferred	next (self, error)
	Apply mixing to the density.
generic	set (self, qvec)
	Set new density.
generic	set (self, qvec)
	Set new density.
generic	set (self, qvec)
	Set new density.
procedure(set_1d), deferred	set_1d (self, qvec)
	Set new density from 1D array.
procedure	set_2d (self, qvec)
	Set new density from 2D array.
procedure	set_3d (self, qvec)
	Set new density from 3D array.
generic	diff (self, qvec)
	Set difference between new and old density.
generic	diff (self, qvec)
	Set difference between new and old density.
generic	diff (self, qvec)
	Set difference between new and old density.
procedure(diff_1d), deferred	diff_1d (self, qvec)
	Set difference between new and old density from 1D array.
procedure	diff_2d (self, qvec)
	Set difference between new and old density from 2D array.
procedure	diff_3d (self, qvec)
	Set difference between new and old density from 3D array.
generic	get (self, qvec)
	Get density.
generic	get (self, qvec)
	Get density.
generic	get (self, qvec)
	Get density.
procedure(get_1d), deferred	get_1d (self, qvec)
	Get density as 1D array.
procedure	get_2d (self, qvec)
	Get density as 2D array.
procedure	get_3d (self, qvec)
	Get density as 3D array.
procedure(get_error), deferred	get_error (self)
	Get error metric from mixing.

Data Fields
integer	ndim
integer	memory
integer	iter
integer	iset
integer	idif
integer	iget
real(wp)	damp
real(wp), dimension(:, :), allocatable	df
real(wp), dimension(:, :), allocatable	u
real(wp), dimension(:, :), allocatable	a
real(wp), dimension(:), allocatable	dq
real(wp), dimension(:), allocatable	dqlast
real(wp), dimension(:), allocatable	qlast_in
real(wp), dimension(:), allocatable	omega
real(wp), dimension(:), allocatable	q_in

Detailed Description

Electronic mixer using modified Broyden scheme.

Member Function/Subroutine Documentation

diff_1d()

procedure tblite_scf_mixer_broyden::broyden_mixer::diff_1d	(	class(broyden_mixer), intent(inout)	self,
		real(wp), dimension(:), intent(in)	qvec )

Set difference between new and old density from 1D array.

Parameters

[in,out]	self	Instance of the mixer
[in]	qvec	Density vector

get_1d()

procedure tblite_scf_mixer_broyden::broyden_mixer::get_1d	(	class(broyden_mixer), intent(inout)	self,
		real(wp), dimension(:), intent(out)	qvec )

Get density as 1D array.

Parameters

[in,out]	self	Instance of the mixer
[out]	qvec	Density vector

next()

procedure tblite_scf_mixer_broyden::broyden_mixer::next	(	class(broyden_mixer), intent(inout)	self,
		type(error_type), intent(out), allocatable	error )

Apply mixing to the density.

Parameters

[in,out]	self	Instance of the mixer
[out]	error	Error handling

set_1d()

procedure tblite_scf_mixer_broyden::broyden_mixer::set_1d	(	class(broyden_mixer), intent(inout)	self,
		real(wp), dimension(:), intent(in)	qvec )

Set new density from 1D array.

Parameters

[in,out]	self	Instance of the mixer
[in]	qvec	Density vector

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/scf/mixer/broyden.f90