q3::RealSpaceMixer Class Reference

Mixer operating on real-space charge density vectors. More...

#include <init.hpp>

Inheritance diagram for q3::RealSpaceMixer:

Public Types
using	Preconditioner = std::function< void(std::vector< Real > &)>

Public Member Functions
void	initialize (const MixerEnvironment &environment) override
	Supply the representation context the mixer needs before the first mix().
void	mix (const std::vector< std::vector< Real > > &input_density, std::vector< std::vector< Real > > &output_density, int number_of_spin_components) override
virtual std::vector< Real >	mix_one_component (const std::vector< Real > &input_density, const std::vector< Real > &output_density)=0
	Mixer (Real mixing_parameter, int history_depth)
void	set_global_reduce (std::function< void(std::vector< Real > &)> global_reduce)
void	set_preconditioner (Preconditioner preconditioner)
Public Member Functions inherited from q3::Mixer
	Mixer (Real mixing_parameter, int history_depth)
virtual	~Mixer ()=default
int	history_depth () const
Real	last_residual_norm () const
Real	mixing_parameter () const
virtual std::string	name () const =0
virtual void	reset ()

Protected Attributes
std::function< void(std::vector< Real > &)>	global_reduce_
Preconditioner	preconditioner_
Protected Attributes inherited from q3::Mixer
int	history_depth_
Real	last_residual_norm_ {-1.0}
Real	mixing_parameter_

Detailed Description

Mixer operating on real-space charge density vectors.

Definition at line 18 of file init.hpp.

Member Typedef Documentation

Preconditioner

using q3::RealSpaceMixer::Preconditioner = std::function<void(std::vector<Real>&)>

Definition at line 44 of file init.hpp.

Member Function Documentation

initialize()

void q3::RealSpaceMixer::initialize ( const MixerEnvironment &  )

inlineoverridevirtual

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

Reimplemented from q3::Mixer.

Definition at line 22 of file init.hpp.

References q3::MixerEnvironment::global_reduce, and global_reduce_.

mix()

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

inlineoverridevirtual

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.

Implements q3::Mixer.

Definition at line 26 of file init.hpp.

References mix_one_component().

mix_one_component()

virtual std::vector< Real > q3::RealSpaceMixer::mix_one_component ( const std::vector< Real > &  input_density, const std::vector< Real > &  output_density  )

pure virtual

Mix one spin component to produce the next input density.

Parameters

input_density	density used to build the potential (rho_in).
output_density	density from diagonalization/sum_band (rho_out).

Returns

mixed density for the next iteration.

Implemented in q3::AndersonMixer.

Referenced by mix().

Mixer()

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

inline

Definition at line 48 of file init.hpp.

set_global_reduce()

void q3::RealSpaceMixer::set_global_reduce ( std::function< void(std::vector< Real > &)>  global_reduce )

inline

Definition at line 48 of file init.hpp.

References global_reduce_.

set_preconditioner()

void q3::RealSpaceMixer::set_preconditioner ( Preconditioner  preconditioner )

inline

Definition at line 45 of file init.hpp.

References preconditioner_.

Member Data Documentation

global_reduce_

std::function<void(std::vector<Real>&)> q3::RealSpaceMixer::global_reduce_

protected

Definition at line 54 of file init.hpp.

Referenced by initialize(), q3::AndersonMixer::mix_one_component(), and set_global_reduce().

preconditioner_

Preconditioner q3::RealSpaceMixer::preconditioner_

protected

Definition at line 53 of file init.hpp.

Referenced by q3::AndersonMixer::mix_one_component(), and set_preconditioner().

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

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