Abstract base class for electronic mixing. More...

Inheritance diagram for tblite_scf_mixer_type::mixer_type:

Public Member Functions
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.

Detailed Description

Abstract base class for electronic mixing.

Member Function/Subroutine Documentation

◆ diff() [1/3]

generic tblite_scf_mixer_type::mixer_type::diff	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:), intent(in)	qvec )

Set difference between new and old density.

Parameters

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

◆ diff() [2/3]

generic tblite_scf_mixer_type::mixer_type::diff	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :), intent(in), target, contiguous	qvec )

Set difference between new and old density.

Parameters

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

◆ diff() [3/3]

generic tblite_scf_mixer_type::mixer_type::diff	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(in), target, contiguous	qvec )

Set difference between new and old density.

Parameters

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

◆ diff_1d()

procedure(diff_1d), deferred tblite_scf_mixer_type::mixer_type::diff_1d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:), intent(in)	qvec )

pure virtual

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

Parameters

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

◆ diff_2d()

procedure tblite_scf_mixer_type::mixer_type::diff_2d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :), intent(in), target, contiguous	qvec )

Set difference between new and old density from 2D array.

Parameters

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

◆ diff_3d()

procedure tblite_scf_mixer_type::mixer_type::diff_3d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(in), target, contiguous	qvec )

Set difference between new and old density from 3D array.

Parameters

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

◆ get() [1/3]

generic tblite_scf_mixer_type::mixer_type::get	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:), intent(out)	qvec )

Get density.

Parameters

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

◆ get() [2/3]

generic tblite_scf_mixer_type::mixer_type::get	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :), intent(out), target, contiguous	qvec )

Get density.

Parameters

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

◆ get() [3/3]

generic tblite_scf_mixer_type::mixer_type::get	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(out), target, contiguous	qvec )

Get density.

Parameters

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

◆ get_1d()

procedure(get_1d), deferred tblite_scf_mixer_type::mixer_type::get_1d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:), intent(out)	qvec )

pure virtual

Get density as 1D array.

Parameters

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

◆ get_2d()

procedure tblite_scf_mixer_type::mixer_type::get_2d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :), intent(out), target, contiguous	qvec )

Get density as 2D array.

Parameters

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

◆ get_3d()

procedure tblite_scf_mixer_type::mixer_type::get_3d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(out), target, contiguous	qvec )

Get density as 3D array.

Parameters

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

◆ get_error()

procedure(get_error), deferred tblite_scf_mixer_type::mixer_type::get_error ( class(mixer_type), intent(in) self )

pure virtual

Get error metric from mixing.

Parameters

[in] self Instance of the electronic mixer

Returns: Error metric

◆ next()

procedure(next), deferred tblite_scf_mixer_type::mixer_type::next	(	class(mixer_type), intent(inout)	self,
		type(error_type), intent(out), allocatable	error )

pure virtual

Apply mixing to the density.

Parameters

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

◆ set() [1/3]

generic tblite_scf_mixer_type::mixer_type::set	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:), intent(in)	qvec )

Set new density.

Parameters

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

◆ set() [2/3]

generic tblite_scf_mixer_type::mixer_type::set	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :), intent(in), target, contiguous	qvec )

Set new density.

Parameters

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

◆ set() [3/3]

generic tblite_scf_mixer_type::mixer_type::set	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(in), target, contiguous	qvec )

Set new density.

Parameters

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

◆ set_1d()

procedure(set_1d), deferred tblite_scf_mixer_type::mixer_type::set_1d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:), intent(in)	qvec )

pure virtual

Set new density from 1D array.

Parameters

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

◆ set_2d()

procedure tblite_scf_mixer_type::mixer_type::set_2d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :), intent(in), target, contiguous	qvec )

Set new density from 2D array.

Parameters

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

◆ set_3d()

procedure tblite_scf_mixer_type::mixer_type::set_3d	(	class(mixer_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(in), target, contiguous	qvec )

Set new density from 3D array.

Parameters

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

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

/home/runner/work/tblite/tblite/src/tblite/scf/mixer/type.f90

Public Member Functions

Detailed Description

Member Function/Subroutine Documentation

◆ diff() [1/3]

◆ diff() [2/3]

◆ diff() [3/3]

◆ diff_1d()

◆ diff_2d()

◆ diff_3d()

◆ get() [1/3]

◆ get() [2/3]

◆ get() [3/3]

◆ get_1d()

◆ get_2d()

◆ get_3d()

◆ get_error()

◆ next()

◆ set() [1/3]

◆ set() [2/3]

◆ set() [3/3]

◆ set_1d()

◆ set_2d()

◆ set_3d()