Charge_Mixing Class Reference

#include <charge_mixing.h>

Collaboration diagram for Charge_Mixing:

Public Member Functions
	Charge_Mixing ()
	~Charge_Mixing ()
void	set_mixing (const std::string &mixing_mode_in, const double &mixing_beta_in, const int &mixing_ndim_in, const double &mixing_gg0_in, const bool &mixing_tau_in, const double &mixing_beta_mag_in, const double &mixing_gg0_mag_in, const double &mixing_gg0_min_in, const double &mixing_angle_in, const bool &mixing_dmr_in, double &omega_in, double &tpiba_in)
	Set all private mixing paramters.
void	close_kerker_gg0 ()
void	init_mixing ()
	initialize mixing, including constructing mixing and allocating memory for mixing data
void	allocate_mixing_dmr (const int nnr)
	allocate memory of dmr_mdata
void	mix_rho (Charge *chr)
	charge mixing
void	mix_dmr (elecstate::DensityMatrix< double, double > *DM)
	density matrix mixing, only for LCAO
void	mix_dmr (elecstate::DensityMatrix< std::complex< double >, double > *DM)
double	get_drho (Charge *chr, const double nelec)
	Get the drho between rho and rho_save, similar for get_dkin.
double	get_dkin (Charge *chr, const double nelec)
void	mix_reset ()
	reset mixing, actually we only call init_mixing() to reset mixing instead of this function
void	set_rhopw (ModulePW::PW_Basis *rhopw_in, ModulePW::PW_Basis *rhodpw_in)
	Set the smooth and dense grids.
const std::string &	get_mixing_mode () const
double	get_mixing_beta () const
int	get_mixing_ndim () const
double	get_mixing_gg0 () const
Base_Mixing::Mixing *	get_mixing () const
bool	if_scf_oscillate (const int iteration, const double drho, const int iternum_used, const double threshold)

Public Attributes
int	mixing_restart_step = 0
int	mixing_restart_count = 0
int	mixing_restart_last = 0

Private Member Functions
void	mix_rho_recip (Charge *chr)
	charge mixing for reciprocal space
void	mix_rho_real (Charge *chr)
	charge mixing for real space
void	Kerker_screen_recip (std::complex< double > *rhog)
	Kerker screen method for reciprocal space.
void	Kerker_screen_real (double *rho)
	Kerker screen method for real space.
double	inner_product_recip_rho (std::complex< double > *rho1, std::complex< double > *rho2)
	Inner product of two complex vectors.
double	inner_product_recip_simple (std::complex< double > *rho1, std::complex< double > *rho2)
double	inner_product_recip_hartree (std::complex< double > *rho1, std::complex< double > *rho2)
double	inner_product_real (double *rho1, double *rho2)
	Inner product of two double vectors.
void	divide_data (std::complex< double > *data_d, std::complex< double > *&data_s, std::complex< double > *&data_hf)
	divide rho/tau to smooth and high frequency parts
void	combine_data (std::complex< double > *data_d, std::complex< double > *&data_s, std::complex< double > *&data_hf)
	gather smooth and high frequency parts to rho/tau
void	clean_data (std::complex< double > *&data_s, std::complex< double > *&data_hf)
	clean smooth and high frequency parts

Private Attributes
Base_Mixing::Mixing *	mixing = nullptr
	Mixing object to mix charge density, kinetic energy density and compensation density.
Base_Mixing::Mixing_Data	rho_mdata
	Mixing data for charge density.
Base_Mixing::Mixing_Data	tau_mdata
	Mixing data for kinetic energy density.
Base_Mixing::Mixing_Data	nhat_mdata
	Mixing data for compensation density.
Base_Mixing::Mixing_Data	dmr_mdata
	Mixing data for real space density matrix.
Base_Mixing::Plain_Mixing *	mixing_highf = nullptr
	The high_frequency part is mixed by plain mixing method.
std::string	mixing_mode = "broyden"
	mixing mode: "plain", "broyden", "pulay"
double	mixing_beta = 0.8
	mixing beta for density
double	mixing_beta_mag = 1.6
	mixing beta for magnetism
int	mixing_ndim = 8
	mixing ndim for broyden and pulay
double	mixing_gg0 = 0.0
	mixing gg0 for Kerker screen
bool	mixing_tau = false
	whether to use tau mixing
double	mixing_gg0_mag = 0.0
	mixing gg0 for Kerker screen for magnetism
double	mixing_gg0_min = 0.1
	minimum kerker coefficient
double	mixing_angle = 0.0
	mixing angle for nspin=4
bool	mixing_dmr = false
	whether to mixing real space density matrix
double *	omega = nullptr
	omega for non-linear core correction
double *	tpiba = nullptr
	2*pi/beta for non-linear core correction
double *	tpiba2 = nullptr
	2*pi/beta^2 for non-linear core correction
std::vector< double >	_drho_history
	history of drho used to determine the oscillation, size is scf_nmax
bool	new_e_iteration = true
ModulePW::PW_Basis *	rhopw = nullptr
	smooth grid
ModulePW::PW_Basis *	rhodpw = nullptr
	dense grid, same as rhopw for ncpp.

Constructor & Destructor Documentation

Charge_Mixing()

Charge_Mixing::Charge_Mixing

(

)

Charge_Mixing class This class is used to mix charge density, kinetic energy density and real-space density matrix This Charge_Mixing class offers the following interfaces:

1. set_mixing() to set all private mixing parameters
2. init_mixing() to initialize mixing, including allocating memory for mixing data and reset mixing
3. mix_rho() to mix charge density
4. mix_dmr() to mix real-space density matrix how to use it: you can (re)start a mixing by calling set_mixing() and init_mixing() before calling mix_rho() or mix_dmr()

~Charge_Mixing()

Charge_Mixing::~Charge_Mixing

(

)

Member Function Documentation

allocate_mixing_dmr()

void Charge_Mixing::allocate_mixing_dmr

(

const int

nnr

)

allocate memory of dmr_mdata

Parameters

nnr	size of real-space density matrix

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clean_data()

void Charge_Mixing::clean_data ( std::complex< double > *&  data_s, std::complex< double > *&  data_hf  )

private

clean smooth and high frequency parts

Parameters

data_d	dense data
data_s	smooth data
data_hf	high frequency data = dense data - smooth data

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close_kerker_gg0()

void Charge_Mixing::close_kerker_gg0 ( )

inline

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combine_data()

void Charge_Mixing::combine_data ( std::complex< double > *  data_d, std::complex< double > *&  data_s, std::complex< double > *&  data_hf  )

private

gather smooth and high frequency parts to rho/tau

Parameters

data_d	dense data
data_s	smooth data
data_hf	high frequency data = dense data - smooth data

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divide_data()

void Charge_Mixing::divide_data ( std::complex< double > *  data_d, std::complex< double > *&  data_s, std::complex< double > *&  data_hf  )

private

divide rho/tau to smooth and high frequency parts

Parameters

data_d	dense data
data_s	smooth data
data_hf	high frequency data = dense data - smooth data

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get_dkin()

double Charge_Mixing::get_dkin	(	Charge *	chr,
		const double	nelec
	)

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get_drho()

double Charge_Mixing::get_drho	(	Charge *	chr,
		const double	nelec
	)

Get the drho between rho and rho_save, similar for get_dkin.

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get_mixing()

Base_Mixing::Mixing * Charge_Mixing::get_mixing ( ) const

inline

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get_mixing_beta()

double Charge_Mixing::get_mixing_beta ( ) const

inline

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get_mixing_gg0()

double Charge_Mixing::get_mixing_gg0 ( ) const

inline

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get_mixing_mode()

const std::string & Charge_Mixing::get_mixing_mode ( ) const

inline

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get_mixing_ndim()

int Charge_Mixing::get_mixing_ndim ( ) const

inline

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if_scf_oscillate()

bool Charge_Mixing::if_scf_oscillate	(	const int	iteration,
		const double	drho,
		const int	iternum_used,
		const double	threshold
	)

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init_mixing()

void Charge_Mixing::init_mixing

(

)

initialize mixing, including constructing mixing and allocating memory for mixing data

this function should be called at eachiterinit()

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inner_product_real()

double Charge_Mixing::inner_product_real ( double *  rho1, double *  rho2  )

private

Inner product of two double vectors.

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inner_product_recip_hartree()

double Charge_Mixing::inner_product_recip_hartree ( std::complex< double > *  rho1, std::complex< double > *  rho2  )

private

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inner_product_recip_rho()

double Charge_Mixing::inner_product_recip_rho ( std::complex< double > *  rho1, std::complex< double > *  rho2  )

private

Inner product of two complex vectors.

inner_product_recip_rho is used for charge, like get_drho()

inner_product_recip_hartree and inner_product_recip_simple are used for charge mixing

inner_product_recip_simple is only used for test

Actually, I am not sure if the definition of inner product for NSPIN=4 is correct, need to be checked.

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inner_product_recip_simple()

double Charge_Mixing::inner_product_recip_simple ( std::complex< double > *  rho1, std::complex< double > *  rho2  )

private

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Kerker_screen_real()

void Charge_Mixing::Kerker_screen_real ( double *  rho )

private

Kerker screen method for real space.

Parameters

rho	charge density in real space

consider a resize for mixing_angle

implement Kerker for density and magnetization separately

inverse FT

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Kerker_screen_recip()

void Charge_Mixing::Kerker_screen_recip ( std::complex< double > *  rhog )

private

Kerker screen method for reciprocal space.

Parameters

rhog	charge density in reciprocal space

consider a resize for mixing_angle

implement Kerker for density and magnetization separately

new mixing method only support nspin=2 not nspin=4

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mix_dmr() [1/2]

void Charge_Mixing::mix_dmr

(

elecstate::DensityMatrix< double, double > *

DM

)

density matrix mixing, only for LCAO

Parameters

DM	pointer of DensityMatrix object

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mix_dmr() [2/2]

void Charge_Mixing::mix_dmr

(

elecstate::DensityMatrix< std::complex< double >, double > *

DM

)

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mix_reset()

void Charge_Mixing::mix_reset

(

)

reset mixing, actually we only call init_mixing() to reset mixing instead of this function

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mix_rho()

void Charge_Mixing::mix_rho

(

Charge *

chr

)

charge mixing

Parameters

chr	pointer of Charge object

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mix_rho_real()

void Charge_Mixing::mix_rho_real ( Charge *  chr )

private

charge mixing for real space

Parameters

chr	pointer of Charge object

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mix_rho_recip()

void Charge_Mixing::mix_rho_recip ( Charge *  chr )

private

charge mixing for reciprocal space

Parameters

chr	pointer of Charge object

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set_mixing()

void Charge_Mixing::set_mixing	(	const std::string &	mixing_mode_in,
		const double &	mixing_beta_in,
		const int &	mixing_ndim_in,
		const double &	mixing_gg0_in,
		const bool &	mixing_tau_in,
		const double &	mixing_beta_mag_in,
		const double &	mixing_gg0_mag_in,
		const double &	mixing_gg0_min_in,
		const double &	mixing_angle_in,
		const bool &	mixing_dmr_in,
		double &	omega_in,
		double &	tpiba_in
	)

Set all private mixing paramters.

Parameters

mixing_mode_in	mixing mode: "plain", "broyden", "pulay"
mixing_beta_in	mixing beta
mixing_ndim_in	mixing ndim
mixing_gg0_in	mixing gg0 for Kerker screen
mixing_tau_in	whether to use tau mixing
mixing_beta_mag_in	mixing beta for magnetism
mixing_gg0_mag_in	mixing gg0 for Kerker screen for magnetism
mixing_gg0_min_in	minimum kerker coefficient
mixing_angle_in	mixing angle for nspin=4
mixing_dmr_in	whether to mixing real space density matrix
omega_in	omega for non-linear core correction
tpiba_in	2*pi/beta for non-linear core correction

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set_rhopw()

void Charge_Mixing::set_rhopw	(	ModulePW::PW_Basis *	rhopw_in,
		ModulePW::PW_Basis *	rhodpw_in
	)

Set the smooth and dense grids.

Parameters

rhopw_in	smooth grid
rhodpw_in	dense grid when double grid is used, otherwise same as rhopw

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Member Data Documentation

_drho_history

std::vector<double> Charge_Mixing::_drho_history

private

history of drho used to determine the oscillation, size is scf_nmax

dmr_mdata

Base_Mixing::Mixing_Data Charge_Mixing::dmr_mdata

private

Mixing data for real space density matrix.

mixing

Base_Mixing::Mixing* Charge_Mixing::mixing = nullptr

private

Mixing object to mix charge density, kinetic energy density and compensation density.

mixing_angle

double Charge_Mixing::mixing_angle = 0.0

private

mixing angle for nspin=4

mixing_beta

double Charge_Mixing::mixing_beta = 0.8

private

mixing beta for density

mixing_beta_mag

double Charge_Mixing::mixing_beta_mag = 1.6

private

mixing beta for magnetism

mixing_dmr

bool Charge_Mixing::mixing_dmr = false

private

whether to mixing real space density matrix

mixing_gg0

double Charge_Mixing::mixing_gg0 = 0.0

private

mixing gg0 for Kerker screen

mixing_gg0_mag

double Charge_Mixing::mixing_gg0_mag = 0.0

private

mixing gg0 for Kerker screen for magnetism

mixing_gg0_min

double Charge_Mixing::mixing_gg0_min = 0.1

private

minimum kerker coefficient

mixing_highf

Base_Mixing::Plain_Mixing* Charge_Mixing::mixing_highf = nullptr

private

The high_frequency part is mixed by plain mixing method.

mixing_mode

std::string Charge_Mixing::mixing_mode = "broyden"

private

mixing mode: "plain", "broyden", "pulay"

mixing_ndim

int Charge_Mixing::mixing_ndim = 8

private

mixing ndim for broyden and pulay

mixing_restart_count

int Charge_Mixing::mixing_restart_count = 0

mixing_restart_last

int Charge_Mixing::mixing_restart_last = 0

mixing_restart_step

int Charge_Mixing::mixing_restart_step = 0

mixing_tau

bool Charge_Mixing::mixing_tau = false

private

whether to use tau mixing

new_e_iteration

bool Charge_Mixing::new_e_iteration = true

private

nhat_mdata

Base_Mixing::Mixing_Data Charge_Mixing::nhat_mdata

private

Mixing data for compensation density.

omega

double* Charge_Mixing::omega = nullptr

private

omega for non-linear core correction

rho_mdata

Base_Mixing::Mixing_Data Charge_Mixing::rho_mdata

private

Mixing data for charge density.

rhodpw

ModulePW::PW_Basis* Charge_Mixing::rhodpw = nullptr

private

dense grid, same as rhopw for ncpp.

rhopw

ModulePW::PW_Basis* Charge_Mixing::rhopw = nullptr

private

smooth grid

tau_mdata

Base_Mixing::Mixing_Data Charge_Mixing::tau_mdata

private

Mixing data for kinetic energy density.

tpiba

double* Charge_Mixing::tpiba = nullptr

private

2*pi/beta for non-linear core correction

tpiba2

double* Charge_Mixing::tpiba2 = nullptr

private

2*pi/beta^2 for non-linear core correction

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mixing.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mixing.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mixing_dmr.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mixing_preconditioner.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mixing_residual.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mixing_rho.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mixing_uspp.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_input_conv.h