#include <rdmft.h>

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

Public Member Functions
	RDMFT ()

	~RDMFT ()

void	init (Gint_Gamma &GG_in, Gint_k &GK_in, Parallel_Orbitals &ParaV_in, UnitCell &ucell_in, const Grid_Driver &gd_in, K_Vectors &kv_in, elecstate::ElecState &pelec_in, LCAO_Orbitals &orb_in, TwoCenterBundle &two_center_bundle_in, std::string XC_func_rdmft_in, double alpha_power_in)
	initialization of rdmft calculation

void	update_ion (UnitCell &ucell_in, ModulePW::PW_Basis &rho_basis_in, ModuleBase::matrix &vloc_in, ModuleBase::ComplexMatrix &sf_in)
	update in ion-step and get V_TV

void	update_elec (UnitCell &ucell, const ModuleBase::matrix &occ_number_in, const psi::Psi< TK > &wfc_in, const Charge *charge_in=nullptr)
	update in elec-step

double	cal_E_grad_wfc_occ_num ()
	obtain the gradient of total energy with respect to occupation number and wfc

void	cal_Energy (const int cal_type=1)

void	update_occNumber (const ModuleBase::matrix &occ_number_in)
	update occ_number for optimization algorithms that depend on Hamilton

void	update_wg (const ModuleBase::matrix &wg_in)
	update occ_number for optimization algorithms that depend on Hamilton

double	run (ModuleBase::matrix &E_gradient_occNum, psi::Psi< TK > &E_gradient_wfc)
	do all calculation after update occNum&wfc, get Etotal and the gradient of energy with respect to the occNum&wfc

Public Attributes
const Parallel_Orbitals *	ParaV = nullptr

Parallel_2D	para_Eij

elecstate::ElecState *	pelec = nullptr
	obain Ewald and this->pelec->pot

const K_Vectors *	kv = nullptr
	update after ion step

int	nk_total = 0

int	nbands_total

int	nspin = 1

std::string	XC_func_rdmft

double	alpha_power = 0.656
	0.656 for soilds, 0.525 for dissociation of H2, 0.55~0.58 for HEG

ModuleBase::matrix	occ_number
	natrual occupation numbers and wavefunction

psi::Psi< TK >	wfc

ModuleBase::matrix	wg

ModuleBase::matrix	wk_fun_occNum

ModuleBase::matrix	occNum_wfcHamiltWfc
	gradients of total energy with respect to the natural occupation numbers and wfc

psi::Psi< TK >	occNum_HamiltWfc

double	E_RDMFT [4] = {0.0}
	E_RDMFT[4] stores ETV, Ehartree, Exc, Etotal.

double	Etotal = 0.0

Protected Member Functions
void	get_DM_XC (std::vector< std::vector< TK > > &DM_XC)
	get the special density matrix DM_XC(nknbasis_localnbasis_local)

void	cal_V_TV ()

void	cal_V_hartree ()

void	cal_V_XC (const UnitCell &ucell)
	construct V_XC based on different XC_functional( i.e. RDMFT class member XC_func_rdmft)

void	cal_Hk_Hpsi ()
	get the total Hamilton in k-space

void	update_charge (UnitCell &ucell)

Private Attributes
hamilt::HContainer< TR > *	HR_TV = nullptr
	Hamiltonian matrices in real space.

hamilt::HContainer< TR > *	HR_hartree = nullptr

hamilt::HContainer< TR > *	HR_dft_XC = nullptr

hamilt::HContainer< TR > *	HR_exx_XC = nullptr

hamilt::HS_Matrix_K< TK > *	hsk_TV = nullptr
	Hamiltonian matrices in reciprocal space.

hamilt::HS_Matrix_K< TK > *	hsk_hartree = nullptr

hamilt::HS_Matrix_K< TK > *	hsk_dft_XC = nullptr

hamilt::HS_Matrix_K< TK > *	hsk_exx_XC = nullptr

std::vector< TK >	HK_XC

std::vector< std::vector< TK > >	DM_XC_pass

ModuleBase::matrix	Etotal_n_k

ModuleBase::matrix	wfcHwfc_TV

ModuleBase::matrix	wfcHwfc_hartree

ModuleBase::matrix	wfcHwfc_XC

ModuleBase::matrix	wfcHwfc_exx_XC

ModuleBase::matrix	wfcHwfc_dft_XC

psi::Psi< TK >	H_wfc_TV

psi::Psi< TK >	H_wfc_hartree

psi::Psi< TK >	H_wfc_XC

psi::Psi< TK >	H_wfc_exx_XC

psi::Psi< TK >	H_wfc_dft_XC

std::vector< TK >	Eij_TV

std::vector< TK >	Eij_hartree

std::vector< TK >	Eij_XC

std::vector< TK >	Eij_exx_XC

hamilt::OperatorLCAO< TK, TR > *	V_ekinetic_potential = nullptr

hamilt::OperatorLCAO< TK, TR > *	V_nonlocal = nullptr

hamilt::OperatorLCAO< TK, TR > *	V_local = nullptr

hamilt::OperatorLCAO< TK, TR > *	V_hartree = nullptr

hamilt::OperatorLCAO< TK, TR > *	V_exx_XC = nullptr

hamilt::OperatorLCAO< TK, TR > *	V_dft_XC = nullptr

double	etxc = 0.0

double	vtxc = 0.0

bool	only_exx_type = false

const int	cal_E_type = 1

Gint_k *	GK = nullptr

Gint_Gamma *	GG = nullptr

Charge *	charge = nullptr

const UnitCell *	ucell = nullptr

const Grid_Driver *	gd = nullptr

const ModulePW::PW_Basis *	rho_basis = nullptr

const ModuleBase::matrix *	vloc = nullptr

const ModuleBase::ComplexMatrix *	sf = nullptr

const LCAO_Orbitals *	orb = nullptr

const TwoCenterBundle *	two_center_bundle = nullptr

Constructor & Destructor Documentation

◆ RDMFT()

template<typename TK , typename TR >

rdmft::RDMFT< TK, TR >::RDMFT ( )

◆ ~RDMFT()

template<typename TK , typename TR >

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

Member Function Documentation

◆ cal_E_grad_wfc_occ_num()

template<typename TK , typename TR >

double rdmft::RDMFT< TK, TR >::cal_E_grad_wfc_occ_num ( )

obtain the gradient of total energy with respect to occupation number and wfc

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◆ cal_Energy()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::cal_Energy ( const int cal_type = 1 )

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◆ cal_Hk_Hpsi()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::cal_Hk_Hpsi ( )

protected

get the total Hamilton in k-space

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◆ cal_V_hartree()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::cal_V_hartree ( )

protected

◆ cal_V_TV()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::cal_V_TV ( )

protected

◆ cal_V_XC()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::cal_V_XC ( const UnitCell & ucell )

protected

construct V_XC based on different XC_functional( i.e. RDMFT class member XC_func_rdmft)

◆ get_DM_XC()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::get_DM_XC ( std::vector< std::vector< TK > > & DM_XC )

protected

get the special density matrix DM_XC(nk*nbasis_local*nbasis_local)

This file is to get each potential matrix in NAOs, 'V' represents the potential matrix.

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◆ init()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::init	(	Gint_Gamma &	GG_in,
		Gint_k &	GK_in,
		Parallel_Orbitals &	ParaV_in,
		UnitCell &	ucell_in,
		const Grid_Driver &	gd_in,
		K_Vectors &	kv_in,
		elecstate::ElecState &	pelec_in,
		LCAO_Orbitals &	orb_in,
		TwoCenterBundle &	two_center_bundle_in,
		std::string	XC_func_rdmft_in,
		double	alpha_power_in
	)

initialization of rdmft calculation

◆ run()

template<typename TK , typename TR >

double rdmft::RDMFT< TK, TR >::run	(	ModuleBase::matrix &	E_gradient_occNum,
		psi::Psi< TK > &	E_gradient_wfc
	)

do all calculation after update occNum&wfc, get Etotal and the gradient of energy with respect to the occNum&wfc

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◆ update_charge()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::update_charge ( UnitCell & ucell )

protected

◆ update_elec()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::update_elec	(	UnitCell &	ucell,
		const ModuleBase::matrix &	occ_number_in,
		const psi::Psi< TK > &	wfc_in,
		const Charge *	charge_in = `nullptr`
	)

update in elec-step

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◆ update_ion()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::update_ion	(	UnitCell &	ucell_in,
		ModulePW::PW_Basis &	rho_basis_in,
		ModuleBase::matrix &	vloc_in,
		ModuleBase::ComplexMatrix &	sf_in
	)

update in ion-step and get V_TV

◆ update_occNumber()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::update_occNumber ( const ModuleBase::matrix & occ_number_in )

update occ_number for optimization algorithms that depend on Hamilton

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◆ update_wg()

template<typename TK , typename TR >

void rdmft::RDMFT< TK, TR >::update_wg ( const ModuleBase::matrix & wg_in )

update occ_number for optimization algorithms that depend on Hamilton

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Member Data Documentation

◆ alpha_power

template<typename TK , typename TR >

double rdmft::RDMFT< TK, TR >::alpha_power = 0.656

0.656 for soilds, 0.525 for dissociation of H2, 0.55~0.58 for HEG

◆ cal_E_type

template<typename TK , typename TR >

const int rdmft::RDMFT< TK, TR >::cal_E_type = 1

private

◆ charge

template<typename TK , typename TR >

Charge* rdmft::RDMFT< TK, TR >::charge = nullptr

private

◆ DM_XC_pass

template<typename TK , typename TR >

std::vector< std::vector<TK> > rdmft::RDMFT< TK, TR >::DM_XC_pass

private

◆ E_RDMFT

template<typename TK , typename TR >

double rdmft::RDMFT< TK, TR >::E_RDMFT[4] = {0.0}

E_RDMFT[4] stores ETV, Ehartree, Exc, Etotal.

◆ Eij_exx_XC

template<typename TK , typename TR >

std::vector<TK> rdmft::RDMFT< TK, TR >::Eij_exx_XC

private

◆ Eij_hartree

template<typename TK , typename TR >

std::vector<TK> rdmft::RDMFT< TK, TR >::Eij_hartree

private

◆ Eij_TV

template<typename TK , typename TR >

std::vector<TK> rdmft::RDMFT< TK, TR >::Eij_TV

private

◆ Eij_XC

template<typename TK , typename TR >

std::vector<TK> rdmft::RDMFT< TK, TR >::Eij_XC

private

◆ Etotal

template<typename TK , typename TR >

double rdmft::RDMFT< TK, TR >::Etotal = 0.0

◆ Etotal_n_k

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::Etotal_n_k

private

◆ etxc

template<typename TK , typename TR >

double rdmft::RDMFT< TK, TR >::etxc = 0.0

private

◆ gd

template<typename TK , typename TR >

const Grid_Driver* rdmft::RDMFT< TK, TR >::gd = nullptr

private

◆ GG

template<typename TK , typename TR >

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

private

◆ GK

template<typename TK , typename TR >

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

private

◆ H_wfc_dft_XC

template<typename TK , typename TR >

psi::Psi<TK> rdmft::RDMFT< TK, TR >::H_wfc_dft_XC

private

◆ H_wfc_exx_XC

template<typename TK , typename TR >

psi::Psi<TK> rdmft::RDMFT< TK, TR >::H_wfc_exx_XC

private

◆ H_wfc_hartree

template<typename TK , typename TR >

psi::Psi<TK> rdmft::RDMFT< TK, TR >::H_wfc_hartree

private

◆ H_wfc_TV

template<typename TK , typename TR >

psi::Psi<TK> rdmft::RDMFT< TK, TR >::H_wfc_TV

private

◆ H_wfc_XC

template<typename TK , typename TR >

psi::Psi<TK> rdmft::RDMFT< TK, TR >::H_wfc_XC

private

◆ HK_XC

template<typename TK , typename TR >

std::vector<TK> rdmft::RDMFT< TK, TR >::HK_XC

private

◆ HR_dft_XC

template<typename TK , typename TR >

hamilt::HContainer<TR>* rdmft::RDMFT< TK, TR >::HR_dft_XC = nullptr

private

◆ HR_exx_XC

template<typename TK , typename TR >

hamilt::HContainer<TR>* rdmft::RDMFT< TK, TR >::HR_exx_XC = nullptr

private

◆ HR_hartree

template<typename TK , typename TR >

hamilt::HContainer<TR>* rdmft::RDMFT< TK, TR >::HR_hartree = nullptr

private

◆ HR_TV

template<typename TK , typename TR >

hamilt::HContainer<TR>* rdmft::RDMFT< TK, TR >::HR_TV = nullptr

private

Hamiltonian matrices in real space.

◆ hsk_dft_XC

template<typename TK , typename TR >

hamilt::HS_Matrix_K<TK>* rdmft::RDMFT< TK, TR >::hsk_dft_XC = nullptr

private

◆ hsk_exx_XC

template<typename TK , typename TR >

hamilt::HS_Matrix_K<TK>* rdmft::RDMFT< TK, TR >::hsk_exx_XC = nullptr

private

◆ hsk_hartree

template<typename TK , typename TR >

hamilt::HS_Matrix_K<TK>* rdmft::RDMFT< TK, TR >::hsk_hartree = nullptr

private

◆ hsk_TV

template<typename TK , typename TR >

hamilt::HS_Matrix_K<TK>* rdmft::RDMFT< TK, TR >::hsk_TV = nullptr

private

Hamiltonian matrices in reciprocal space.

◆ kv

template<typename TK , typename TR >

const K_Vectors* rdmft::RDMFT< TK, TR >::kv = nullptr

update after ion step

◆ nbands_total

template<typename TK , typename TR >

int rdmft::RDMFT< TK, TR >::nbands_total

◆ nk_total

template<typename TK , typename TR >

int rdmft::RDMFT< TK, TR >::nk_total = 0

◆ nspin

template<typename TK , typename TR >

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

◆ occ_number

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::occ_number

natrual occupation numbers and wavefunction

◆ occNum_HamiltWfc

template<typename TK , typename TR >

psi::Psi<TK> rdmft::RDMFT< TK, TR >::occNum_HamiltWfc

◆ occNum_wfcHamiltWfc

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::occNum_wfcHamiltWfc

gradients of total energy with respect to the natural occupation numbers and wfc

◆ only_exx_type

template<typename TK , typename TR >

bool rdmft::RDMFT< TK, TR >::only_exx_type = false

private

◆ orb

template<typename TK , typename TR >

const LCAO_Orbitals* rdmft::RDMFT< TK, TR >::orb = nullptr

private

◆ para_Eij

template<typename TK , typename TR >

Parallel_2D rdmft::RDMFT< TK, TR >::para_Eij

◆ ParaV

template<typename TK , typename TR >

const Parallel_Orbitals* rdmft::RDMFT< TK, TR >::ParaV = nullptr

◆ pelec

template<typename TK , typename TR >

elecstate::ElecState* rdmft::RDMFT< TK, TR >::pelec = nullptr

obain Ewald and this->pelec->pot

◆ rho_basis

template<typename TK , typename TR >

const ModulePW::PW_Basis* rdmft::RDMFT< TK, TR >::rho_basis = nullptr

private

◆ sf

template<typename TK , typename TR >

const ModuleBase::ComplexMatrix* rdmft::RDMFT< TK, TR >::sf = nullptr

private

◆ two_center_bundle

template<typename TK , typename TR >

const TwoCenterBundle* rdmft::RDMFT< TK, TR >::two_center_bundle = nullptr

private

◆ ucell

template<typename TK , typename TR >

const UnitCell* rdmft::RDMFT< TK, TR >::ucell = nullptr

private

◆ V_dft_XC

template<typename TK , typename TR >

hamilt::OperatorLCAO<TK, TR>* rdmft::RDMFT< TK, TR >::V_dft_XC = nullptr

private

◆ V_ekinetic_potential

template<typename TK , typename TR >

hamilt::OperatorLCAO<TK, TR>* rdmft::RDMFT< TK, TR >::V_ekinetic_potential = nullptr

private

◆ V_exx_XC

template<typename TK , typename TR >

hamilt::OperatorLCAO<TK, TR>* rdmft::RDMFT< TK, TR >::V_exx_XC = nullptr

private

◆ V_hartree

template<typename TK , typename TR >

hamilt::OperatorLCAO<TK, TR>* rdmft::RDMFT< TK, TR >::V_hartree = nullptr

private

◆ V_local

template<typename TK , typename TR >

hamilt::OperatorLCAO<TK, TR>* rdmft::RDMFT< TK, TR >::V_local = nullptr

private

◆ V_nonlocal

template<typename TK , typename TR >

hamilt::OperatorLCAO<TK, TR>* rdmft::RDMFT< TK, TR >::V_nonlocal = nullptr

private

◆ vloc

template<typename TK , typename TR >

const ModuleBase::matrix* rdmft::RDMFT< TK, TR >::vloc = nullptr

private

◆ vtxc

template<typename TK , typename TR >

double rdmft::RDMFT< TK, TR >::vtxc = 0.0

private

◆ wfc

template<typename TK , typename TR >

psi::Psi<TK> rdmft::RDMFT< TK, TR >::wfc

◆ wfcHwfc_dft_XC

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::wfcHwfc_dft_XC

private

◆ wfcHwfc_exx_XC

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::wfcHwfc_exx_XC

private

◆ wfcHwfc_hartree

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::wfcHwfc_hartree

private

◆ wfcHwfc_TV

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::wfcHwfc_TV

private

◆ wfcHwfc_XC

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::wfcHwfc_XC

private

◆ wg

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::wg

◆ wk_fun_occNum

template<typename TK , typename TR >

ModuleBase::matrix rdmft::RDMFT< TK, TR >::wk_fun_occNum

◆ XC_func_rdmft

template<typename TK , typename TR >

std::string rdmft::RDMFT< TK, TR >::XC_func_rdmft

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rdmft/rdmft.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rdmft/rdmft.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rdmft/rdmft_pot.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_rdmft/update_state_rdmft.cpp

Public Member Functions

Public Attributes

Protected Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ RDMFT()

◆ ~RDMFT()

Member Function Documentation

◆ cal_E_grad_wfc_occ_num()

◆ cal_Energy()

◆ cal_Hk_Hpsi()

◆ cal_V_hartree()

◆ cal_V_TV()

◆ cal_V_XC()

◆ get_DM_XC()

◆ init()

◆ run()

◆ update_charge()

◆ update_elec()

◆ update_ion()

◆ update_occNumber()

◆ update_wg()

Member Data Documentation

◆ alpha_power

◆ cal_E_type

◆ charge

◆ DM_XC_pass

◆ E_RDMFT

◆ Eij_exx_XC

◆ Eij_hartree

◆ Eij_TV

◆ Eij_XC

◆ Etotal

◆ Etotal_n_k

◆ etxc

◆ gd

◆ GG

◆ GK

◆ H_wfc_dft_XC

◆ H_wfc_exx_XC

◆ H_wfc_hartree

◆ H_wfc_TV

◆ H_wfc_XC

◆ HK_XC

◆ HR_dft_XC

◆ HR_exx_XC

◆ HR_hartree

◆ HR_TV

◆ hsk_dft_XC

◆ hsk_exx_XC

◆ hsk_hartree

◆ hsk_TV

◆ kv

◆ nbands_total

◆ nk_total

◆ nspin

◆ occ_number

◆ occNum_HamiltWfc

◆ occNum_wfcHamiltWfc

◆ only_exx_type

◆ orb

◆ para_Eij

◆ ParaV

◆ pelec

◆ rho_basis

◆ sf

◆ two_center_bundle

◆ ucell

◆ V_dft_XC

◆ V_ekinetic_potential

◆ V_exx_XC

◆ V_hartree

◆ V_local

◆ V_nonlocal

◆ vloc

◆ vtxc

◆ wfc

◆ wfcHwfc_dft_XC

◆ wfcHwfc_exx_XC

◆ wfcHwfc_hartree