q3::Mixer Class Reference

Abstract base class for all charge density mixers. More...

#include <init.hpp>

Inheritance diagram for q3::Mixer:

Public Member Functions
	Mixer (Real mixing_parameter, int history_depth)
virtual	~Mixer ()=default
int	history_depth () const
virtual void	initialize (const MixerEnvironment &)
	Supply the representation context the mixer needs before the first mix().
Real	last_residual_norm () const
virtual void	mix (const std::vector< std::vector< Real > > &input_density, std::vector< std::vector< Real > > &output_density, int number_of_spin_components)=0
Real	mixing_parameter () const
virtual std::string	name () const =0
virtual void	reset ()

Protected Attributes
int	history_depth_
Real	last_residual_norm_ {-1.0}
Real	mixing_parameter_

Detailed Description

Abstract base class for all charge density mixers.

Definition at line 46 of file init.hpp.

Constructor & Destructor Documentation

Mixer()

q3::Mixer::Mixer ( Real  mixing_parameter, int  history_depth  )

inline

Definition at line 48 of file init.hpp.

~Mixer()

virtual q3::Mixer::~Mixer ( )

virtualdefault

Member Function Documentation

history_depth()

int q3::Mixer::history_depth ( ) const

inline

Definition at line 76 of file init.hpp.

References history_depth_.

initialize()

virtual void q3::Mixer::initialize ( const MixerEnvironment &  )

inlinevirtual

Supply the representation context the mixer needs before the first mix().

Reimplemented in q3::RealSpaceMixer, and q3::ReciprocalSpaceMixer.

Definition at line 56 of file init.hpp.

last_residual_norm()

Real q3::Mixer::last_residual_norm ( ) const

inline

Return the density residual norm (dr2) computed during the last mix() call.

Computing dr2 inside mix() avoids the FFT round-trip noise that occurs when the SCF loop independently FFTs real-space densities back to G-space. Returns -1.0 if not yet computed (callers should fall back to their own dr2).

Definition at line 87 of file init.hpp.

References last_residual_norm_.

mix()

virtual void q3::Mixer::mix ( const std::vector< std::vector< Real > > &  input_density, std::vector< std::vector< Real > > &  output_density, int  number_of_spin_components  )

pure virtual

Mix one self-consistent field step using real-space densities.

Parameters

input_density	density used to build the potential (rho_in), per spin.
output_density	density from the bands (rho_out) on entry; overwritten with the mixed next-iteration density on exit, per spin.
number_of_spin_components	number of spin channels.

Each mixer performs whatever internal transforms it needs (e.g. FFT to reciprocal space) so callers never branch on the mixer's space.

Implemented in q3::RealSpaceMixer, and q3::ReciprocalSpaceMixer.

mixing_parameter()

Real q3::Mixer::mixing_parameter ( ) const

inline

Definition at line 73 of file init.hpp.

References mixing_parameter_.

name()

virtual std::string q3::Mixer::name ( ) const

pure virtual

Implemented in q3::AndersonMixer, q3::BroydenMixer, and q3::LinearMixer.

reset()

virtual void q3::Mixer::reset ( )

inlinevirtual

Reimplemented in q3::AndersonMixer, and q3::BroydenMixer.

Definition at line 53 of file init.hpp.

Member Data Documentation

history_depth_

int q3::Mixer::history_depth_

protected

Definition at line 93 of file init.hpp.

Referenced by history_depth(), q3::BroydenMixer::mix_in_reciprocal_space(), and q3::AndersonMixer::mix_one_component().

last_residual_norm_

Real q3::Mixer::last_residual_norm_ {-1.0}

protected

Definition at line 94 of file init.hpp.

Referenced by last_residual_norm(), q3::BroydenMixer::mix_in_reciprocal_space(), and q3::LinearMixer::mix_in_reciprocal_space().

mixing_parameter_

Real q3::Mixer::mixing_parameter_

protected

Definition at line 92 of file init.hpp.

Referenced by q3::ReciprocalSpaceMixer::mix(), q3::LinearMixer::mix_in_reciprocal_space(), q3::AndersonMixer::mix_one_component(), and mixing_parameter().

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

• src/layer_4_computation/iterator/internal/mixing/init.hpp