this part of the code is copying from class Veff and do some modifications. More...

#include <rdmft_tools.h>

Inheritance diagram for rdmft::Veff_rdmft< TK, TR >:

Collaboration diagram for rdmft::Veff_rdmft< TK, TR >:

Public Member Functions
	Veff_rdmft (Gint_k GK_in, hamilt::HS_Matrix_K< TK > hsk_in, const std::vector< ModuleBase::Vector3< double > > &kvec_d_in, elecstate::Potential pot_in, hamilt::HContainer< TR > hR_in, const UnitCell ucell_in, const std::vector< double > &orb_cutoff, const Grid_Driver GridD_in, const int &nspin, const Charge charge_in, const ModulePW::PW_Basis rho_basis_in, const ModuleBase::matrix vloc_in, const ModuleBase::ComplexMatrix sf_in, const std::string potential_in, double etxc_in=nullptr, double vtxc_in=nullptr)
	Construct a new Veff object for multi-kpoint calculation.

	Veff_rdmft (Gint_Gamma GG_in, hamilt::HS_Matrix_K< TK > hsk_in, const std::vector< ModuleBase::Vector3< double > > &kvec_d_in, elecstate::Potential pot_in, hamilt::HContainer< TR > hR_in, const UnitCell ucell_in, const std::vector< double > &orb_cutoff, const Grid_Driver GridD_in, const int &nspin, const Charge charge_in, const ModulePW::PW_Basis rho_basis_in, const ModuleBase::matrix vloc_in, const ModuleBase::ComplexMatrix sf_in, const std::string potential_in, double etxc_in=nullptr, double vtxc_in=nullptr)

	~Veff_rdmft ()

virtual void	contributeHR () override
	contributeHR() is used to calculate the HR matrix <phi_{\mu, 0}\|V_{eff}\|phi_{\nu, R}> the contribution of V_{eff} is calculated by the contribution of V_{H} and V_{XC} and V_{local pseudopotential} and so on. grid integration is used to calculate the contribution Hamiltonian of effective potential

void	contributeHR ()

void	contributeHR ()

void	contributeHR ()

Public Member Functions inherited from hamilt::OperatorLCAO< TK, TR >
	OperatorLCAO (HS_Matrix_K< TK > hsk_in, const std::vector< ModuleBase::Vector3< double > > &kvec_d_in, HContainer< TR > hR_in)
	H(R) matrix, R is the Bravis lattice vector.

virtual	~OperatorLCAO ()

virtual void	init (const int ik_in) override

void	refresh_h ()

void	matrixHk (MatrixBlock< TK > &hk_in, MatrixBlock< TK > &sk_in)

virtual void	contributeHk (int ik)

virtual void	set_HR_fixed (void *)
	set_HR_fixed() is used for pass HR_fixed matrix to the next node in sub-chain table not used in base class, only be override in fixed Hamiltonian Operators (e.g. Ekinetic and Nonlocal)

void	set_hr_done (bool hr_done_in)
	reset the status of 'hr_done' (if H(R) is calculated)

void	set_current_spin (const int current_spin_in)
	set current spin index

void	contributeHk (int ik)

Public Member Functions inherited from hamilt::Operator< TK >
	Operator ()

virtual	~Operator ()

virtual hpsi_info	hPsi (hpsi_info &input) const

virtual void	add (Operator *next)

virtual int	get_ik () const

virtual void	act (const int nbands, const int nbasis, const int npol, const TK tmpsi_in, TK tmhpsi, const int ngk_ik=0, const bool is_first_node=false) const

virtual void	act (const psi::Psi< TK, base_device::DEVICE_CPU > &psi_in, psi::Psi< TK, base_device::DEVICE_CPU > &psi_out, const int nbands) const

int	get_act_type () const

calculation_type	get_cal_type () const

Public Attributes
const UnitCell *	ucell

const Grid_Driver *	gd

Public Attributes inherited from hamilt::OperatorLCAO< TK, TR >
HS_Matrix_K< TK > *	hsk = nullptr

const std::vector< ModuleBase::Vector3< double > > &	kvec_d

Public Attributes inherited from hamilt::Operator< TK >
Operator *	next_op
	interface type 3: return a Psi-type HPsi

Private Member Functions
void	initialize_HR (const UnitCell ucell_in, const Grid_Driver GridD_in)
	initialize HR, search the nearest neighbor atoms HContainer is used to store the electronic kinetic matrix with specific <I,J,R> atom-pairs the size of HR will be fixed after initialization

Private Attributes
Gint_k *	GK = nullptr

Gint_Gamma *	GG = nullptr

std::vector< double >	orb_cutoff_

elecstate::Potential *	pot = nullptr

int	nspin = 1

int	current_spin = 0

const Charge *	charge_

std::string	potential_

const ModulePW::PW_Basis *	rho_basis_

const ModuleBase::matrix *	vloc_

const ModuleBase::ComplexMatrix *	sf_

double *	etxc

double *	vtxc

Additional Inherited Members
Public Types inherited from hamilt::Operator< TK >
typedef std::tuple< const psi::Psi< TK, base_device::DEVICE_CPU > , const psi::Range, TK >	hpsi_info

Protected Types inherited from hamilt::Operator< TK >
using	set_memory_op = base_device::memory::set_memory_op< TK, base_device::DEVICE_CPU >

Protected Member Functions inherited from hamilt::Operator< TK >
TK *	get_hpsi (const hpsi_info &info) const

Protected Attributes inherited from hamilt::OperatorLCAO< TK, TR >
bool	new_e_iteration = true

hamilt::HContainer< TR > *	hR = nullptr
	Real-space Hamiltonian pointer.

int	current_spin = 0
	current spin index

bool	hr_done = false
	if H(R) is calculated

Protected Attributes inherited from hamilt::Operator< TK >
int	ik

int	act_type
	determine which act() interface would be called in hPsi()

bool	in_place

enum calculation_type	cal_type

Operator *	next_sub_op

bool	is_first_node

psi::Psi< TK, base_device::DEVICE_CPU > *	hpsi

base_device::DEVICE_CPU *	ctx

Detailed Description

template<typename TK, typename TR>
class rdmft::Veff_rdmft< TK, TR >

this part of the code is copying from class Veff and do some modifications.

Constructor & Destructor Documentation

◆ Veff_rdmft() [1/2]

template<typename TK , typename TR >

rdmft::Veff_rdmft< TK, TR >::Veff_rdmft	(	Gint_k *	GK_in,
		hamilt::HS_Matrix_K< TK > *	hsk_in,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d_in,
		elecstate::Potential *	pot_in,
		hamilt::HContainer< TR > *	hR_in,
		const UnitCell *	ucell_in,
		const std::vector< double > &	orb_cutoff,
		const Grid_Driver *	GridD_in,
		const int &	nspin,
		const Charge *	charge_in,
		const ModulePW::PW_Basis *	rho_basis_in,
		const ModuleBase::matrix *	vloc_in,
		const ModuleBase::ComplexMatrix *	sf_in,
		const std::string	potential_in,
		double *	etxc_in = `nullptr`,
		double *	vtxc_in = `nullptr`
	)

inline

Construct a new Veff object for multi-kpoint calculation.

Parameters

GK_in the pointer of Gint_k object, used for grid integration

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◆ Veff_rdmft() [2/2]

template<typename TK , typename TR >

rdmft::Veff_rdmft< TK, TR >::Veff_rdmft	(	Gint_Gamma *	GG_in,
		hamilt::HS_Matrix_K< TK > *	hsk_in,
		const std::vector< ModuleBase::Vector3< double > > &	kvec_d_in,
		elecstate::Potential *	pot_in,
		hamilt::HContainer< TR > *	hR_in,
		const UnitCell *	ucell_in,
		const std::vector< double > &	orb_cutoff,
		const Grid_Driver *	GridD_in,
		const int &	nspin,
		const Charge *	charge_in,
		const ModulePW::PW_Basis *	rho_basis_in,
		const ModuleBase::matrix *	vloc_in,
		const ModuleBase::ComplexMatrix *	sf_in,
		const std::string	potential_in,
		double *	etxc_in = `nullptr`,
		double *	vtxc_in = `nullptr`
	)

inline

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◆ ~Veff_rdmft()

template<typename TK , typename TR >

rdmft::Veff_rdmft< TK, TR >::~Veff_rdmft ( )

inline

Member Function Documentation

◆ contributeHR() [1/4]

void rdmft::Veff_rdmft< std::complex< double >, double >::contributeHR ( )

virtual

Reimplemented from hamilt::OperatorLCAO< TK, TR >.

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◆ contributeHR() [2/4]

void rdmft::Veff_rdmft< std::complex< double >, std::complex< double > >::contributeHR ( )

virtual

Reimplemented from hamilt::OperatorLCAO< TK, TR >.

◆ contributeHR() [3/4]

void rdmft::Veff_rdmft< double, double >::contributeHR ( )

virtual

Reimplemented from hamilt::OperatorLCAO< TK, TR >.

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◆ contributeHR() [4/4]

template<typename TK , typename TR >

virtual void rdmft::Veff_rdmft< TK, TR >::contributeHR ( )

overridevirtual

contributeHR() is used to calculate the HR matrix <phi_{\mu, 0}|V_{eff}|phi_{\nu, R}> the contribution of V_{eff} is calculated by the contribution of V_{H} and V_{XC} and V_{local pseudopotential} and so on. grid integration is used to calculate the contribution Hamiltonian of effective potential

Reimplemented from hamilt::OperatorLCAO< TK, TR >.

◆ initialize_HR()

template<typename TK , typename TR >

void rdmft::Veff_rdmft< TK, TR >::initialize_HR	(	const UnitCell *	ucell_in,
		const Grid_Driver *	GridD_in
	)

private

initialize HR, search the nearest neighbor atoms HContainer is used to store the electronic kinetic matrix with specific <I,J,R> atom-pairs the size of HR will be fixed after initialization

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Member Data Documentation

◆ charge_

template<typename TK , typename TR >

const Charge* rdmft::Veff_rdmft< TK, TR >::charge_

private

◆ current_spin

template<typename TK , typename TR >

int rdmft::Veff_rdmft< TK, TR >::current_spin = 0

private

◆ etxc

template<typename TK , typename TR >

double* rdmft::Veff_rdmft< TK, TR >::etxc

private

◆ gd

template<typename TK , typename TR >

const Grid_Driver* rdmft::Veff_rdmft< TK, TR >::gd

◆ GG

template<typename TK , typename TR >

Gint_Gamma* rdmft::Veff_rdmft< TK, TR >::GG = nullptr

private

◆ GK

template<typename TK , typename TR >

Gint_k* rdmft::Veff_rdmft< TK, TR >::GK = nullptr

private

◆ nspin

template<typename TK , typename TR >

int rdmft::Veff_rdmft< TK, TR >::nspin = 1

private

◆ orb_cutoff_

template<typename TK , typename TR >

std::vector<double> rdmft::Veff_rdmft< TK, TR >::orb_cutoff_

private

◆ pot

template<typename TK , typename TR >

elecstate::Potential* rdmft::Veff_rdmft< TK, TR >::pot = nullptr

private

◆ potential_

template<typename TK , typename TR >

std::string rdmft::Veff_rdmft< TK, TR >::potential_

private

◆ rho_basis_

template<typename TK , typename TR >

const ModulePW::PW_Basis* rdmft::Veff_rdmft< TK, TR >::rho_basis_

private

◆ sf_

template<typename TK , typename TR >

const ModuleBase::ComplexMatrix* rdmft::Veff_rdmft< TK, TR >::sf_

private

◆ ucell

template<typename TK , typename TR >

const UnitCell* rdmft::Veff_rdmft< TK, TR >::ucell

◆ vloc_

template<typename TK , typename TR >

const ModuleBase::matrix* rdmft::Veff_rdmft< TK, TR >::vloc_

private

◆ vtxc

template<typename TK , typename TR >

double* rdmft::Veff_rdmft< TK, TR >::vtxc

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rdmft/rdmft_tools.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rdmft/rdmft_tools.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Veff_rdmft() [1/2]

◆ Veff_rdmft() [2/2]

◆ ~Veff_rdmft()

Member Function Documentation

◆ contributeHR() [1/4]

◆ contributeHR() [2/4]

◆ contributeHR() [3/4]

◆ contributeHR() [4/4]

◆ initialize_HR()

Member Data Documentation

◆ charge_

◆ current_spin

◆ etxc

◆ gd

◆ GG

◆ GK

◆ nspin

◆ orb_cutoff_

◆ pot

◆ potential_

◆ rho_basis_

◆ sf_

◆ ucell

◆ vloc_

◆ vtxc