Pulay mixing method. Ref: Pulay P. Chemical Physics Letters, 1980, 73(2): 393-398. More...

#include <pulay_mixing.h>

Inheritance diagram for Base_Mixing::Pulay_Mixing:

Collaboration diagram for Base_Mixing::Pulay_Mixing:

Public Member Functions
	Pulay_Mixing (const int &mixing_ndim)

	Pulay_Mixing (const int &mixing_ndim, const double &mixing_beta)

virtual	~Pulay_Mixing () override

virtual void	reset () override
	reset mixing

virtual void	push_data (Mixing_Data &mdata, const double data_in, const double data_out, std::function< void(double )> screen, std::function< void(double , const double , const double )> mix, const bool &need_calcoef) override

virtual void	push_data (Mixing_Data &mdata, const std::complex< double > data_in, const std::complex< double > data_out, std::function< void(std::complex< double > )> screen, std::function< void(std::complex< double > , const std::complex< double > , const std::complex< double > )> mix, const bool &need_calcoef) override

virtual void	cal_coef (const Mixing_Data &mdata, std::function< double(double , double )> inner_product) override
	calculate coeficients for mixing

virtual void	cal_coef (const Mixing_Data &mdata, std::function< double(std::complex< double > , std::complex< double > )> inner_product) override

Public Member Functions inherited from Base_Mixing::Mixing
	Mixing ()

virtual	~Mixing ()

virtual void	init_mixing_data (Mixing_Data &mdata, const int &length, const size_t &type_size) const
	init mixing data

virtual void	push_data (Mixing_Data &mdata, const double data_in, const double data_out, std::function< void(double *)> screen, const bool &need_calcoef)

virtual void	push_data (Mixing_Data &mdata, const std::complex< double > data_in, const std::complex< double > data_out, std::function< void(std::complex< double > *)> screen, const bool &need_calcoef)

void	mix_data (const Mixing_Data &mdata, double *data_mix)
	calculate the mixing data

void	mix_data (const Mixing_Data &mdata, std::complex< double > *data_mix)

Private Member Functions
template<class FPTYPE >
void	tem_push_data (Mixing_Data &mdata, const FPTYPE data_in, const FPTYPE data_out, std::function< void(FPTYPE )> screen, std::function< void(FPTYPE , const FPTYPE , const FPTYPE )> mix, const bool &need_calcoef)

template<class FPTYPE >
void	tem_cal_coef (const Mixing_Data &mdata, std::function< double(FPTYPE , FPTYPE )> inner_product)
	calculate coeficients for mixing

Private Attributes
void *	F = nullptr

Mixing_Data *	address = nullptr

ModuleBase::matrix	beta

int	mixing_ndim = -1

int	start_F = 0

Additional Inherited Members
Public Attributes inherited from Base_Mixing::Mixing
double	mixing_beta = 0.7

std::vector< double >	coef

int	data_ndim = 1

Detailed Description

Pulay mixing method. Ref: Pulay P. Chemical Physics Letters, 1980, 73(2): 393-398.

Note: Formula: F = n_out - n_in alpha{ij} = <F{i}, F{j}> beta{ij} = inv(alpha){ij} coef{i} = \sum_j beta{ij} / \sum_k \sum_j beta{kj} mixing_data{i} = n_in{i} + mixing_beta*F{i} n{m+1} = \sum_n coef{i} * mixing_data{i}

Constructor & Destructor Documentation

◆ Pulay_Mixing() [1/2]

Base_Mixing::Pulay_Mixing::Pulay_Mixing ( const int & mixing_ndim )

inline

◆ Pulay_Mixing() [2/2]

Base_Mixing::Pulay_Mixing::Pulay_Mixing	(	const int &	mixing_ndim,
		const double &	mixing_beta
	)

inline

◆ ~Pulay_Mixing()

virtual Base_Mixing::Pulay_Mixing::~Pulay_Mixing ( )

inlineoverridevirtual

Member Function Documentation

◆ cal_coef() [1/2]

virtual void Base_Mixing::Pulay_Mixing::cal_coef	(	const Mixing_Data &	mdata,
		std::function< double(double , double )>	inner_product
	)

inlineoverridevirtual

calculate coeficients for mixing

Parameters

mdata	Mixing_Data
inner_product	pointer to the inner dot function

Implements Base_Mixing::Mixing.

Here is the call graph for this function:

◆ cal_coef() [2/2]

virtual void Base_Mixing::Pulay_Mixing::cal_coef	(	const Mixing_Data &	mdata,
		std::function< double(std::complex< double > , std::complex< double > )>	inner_product
	)

inlineoverridevirtual

Implements Base_Mixing::Mixing.

Here is the call graph for this function:

◆ push_data() [1/2]

virtual void Base_Mixing::Pulay_Mixing::push_data	(	Mixing_Data &	mdata,
		const double *	data_in,
		const double *	data_out,
		std::function< void(double *)>	screen,
		std::function< void(double , const double , const double *)>	mix,
		const bool &	need_calcoef
	)

inlineoverridevirtual

Parameters

mdata	store information of this iterative step
data_in	x_in
data_out	x_out = f(x_in)
screen	pointer to the screen function for Ker-Ker mixing
mix	(double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual
need_calcoef	whether need to calculate the coef

Implements Base_Mixing::Mixing.

Here is the call graph for this function:

◆ push_data() [2/2]

virtual void Base_Mixing::Pulay_Mixing::push_data	(	Mixing_Data &	mdata,
		const std::complex< double > *	data_in,
		const std::complex< double > *	data_out,
		std::function< void(std::complex< double > *)>	screen,
		std::function< void(std::complex< double > , const std::complex< double > , const std::complex< double > *)>	mix,
		const bool &	need_calcoef
	)

inlineoverridevirtual

Implements Base_Mixing::Mixing.

Here is the call graph for this function:

◆ reset()

virtual void Base_Mixing::Pulay_Mixing::reset ( )

inlineoverridevirtual

reset mixing

Implements Base_Mixing::Mixing.

◆ tem_cal_coef()

template<class FPTYPE >

void Base_Mixing::Pulay_Mixing::tem_cal_coef	(	const Mixing_Data &	mdata,
		std::function< double(FPTYPE , FPTYPE )>	inner_product
	)

private

calculate coeficients for mixing

Parameters

mdata	Mixing_Data
inner_product	pointer to the inner dot function

Here is the call graph for this function:

Here is the caller graph for this function:

◆ tem_push_data()

template<class FPTYPE >

void Base_Mixing::Pulay_Mixing::tem_push_data	(	Mixing_Data &	mdata,
		const FPTYPE *	data_in,
		const FPTYPE *	data_out,
		std::function< void(FPTYPE *)>	screen,
		std::function< void(FPTYPE , const FPTYPE , const FPTYPE *)>	mix,
		const bool &	need_calcoef
	)

private

Parameters

mdata	store information of this iterative step
data_in	x_in
data_out	x_out = f(x_in)
screen	pointer to the screen function for Ker-Ker mixing
mix	(double* out, const double* in, const double* residual) calculate 'out' with 'in' and residual
need_calcoef	whether need to calculate the coef

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

◆ address

Mixing_Data* Base_Mixing::Pulay_Mixing::address = nullptr

private

◆ beta

ModuleBase::matrix Base_Mixing::Pulay_Mixing::beta

private

◆ F

void* Base_Mixing::Pulay_Mixing::F = nullptr

private

◆ mixing_ndim

int Base_Mixing::Pulay_Mixing::mixing_ndim = -1

private

◆ start_F

int Base_Mixing::Pulay_Mixing::start_F = 0

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_base/module_mixing/pulay_mixing.h
/home/runner/work/abacus-develop/abacus-develop/source/source_base/module_mixing/pulay_mixing.cpp

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Pulay_Mixing() [1/2]

◆ Pulay_Mixing() [2/2]

◆ ~Pulay_Mixing()

Member Function Documentation

◆ cal_coef() [1/2]

◆ cal_coef() [2/2]

◆ push_data() [1/2]

◆ push_data() [2/2]

◆ reset()

◆ tem_cal_coef()

◆ tem_push_data()

Member Data Documentation

◆ address

◆ beta

◆ F

◆ mixing_ndim

◆ start_F