#include <Exx_LRI_interface.h>

Collaboration diagram for Exx_LRI_Interface< T, Tdata >:

Classes
struct	Flag_Finish

Public Types
using	TA = int

using	TC = std::array< int, 3 >

using	TAC = std::pair< TA, TC >

Public Member Functions
	Exx_LRI_Interface (const Exx_Info::Exx_Info_RI &info)
	Constructor for Exx_LRI_Interface.

	Exx_LRI_Interface ()=delete

std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &	get_Hexxs () const

double &	get_Eexx () const

ModuleBase::matrix &	get_force () const

ModuleBase::matrix &	get_stress () const

void	init (const MPI_Comm &mpi_comm, const UnitCell &ucell, const K_Vectors &kv, const LCAO_Orbitals &orb)
	in init: Exx_LRI::init()

void	cal_exx_ions (const UnitCell &ucell, const bool write_cv=false)
	: in cal_exx_ions: Exx_LRI::cal_exx_ions()

void	cal_exx_elec (const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &Ds, const UnitCell &ucell, const Parallel_Orbitals &pv, const ModuleSymmetry::Symmetry_rotation *p_symrot=nullptr)
	: in cal_exx_elec: Exx_LRI::cal_exx_elec()

void	cal_exx_force (const int &nat)
	: in cal_exx_force: Exx_LRI::cal_exx_force()

void	cal_exx_stress (const double &omega, const double &lat0)
	: in cal_exx_stress: Exx_LRI::cal_exx_stress()

void	exx_before_all_runners (const K_Vectors &kv, const UnitCell &ucell, const Parallel_2D &pv)
	in before_all_runners: set symmetry according to irreducible k-points since k-points are not reduced again after the variation of the cell and exx-symmetry must be consistent with k-points. In the future, we will reduce k-points again during cell-relax, then this setting can be moved to `exx_beforescf`.

void	exx_beforescf (const int istep, const K_Vectors &kv, const Charge_Mixing &chgmix, const UnitCell &ucell, const LCAO_Orbitals &orb)
	in beforescf: set xc type, opt_orb, do DM mixing

void	exx_eachiterinit (const int istep, const UnitCell &ucell, const elecstate::DensityMatrix< T, double > &dm, const K_Vectors &kv, const int &iter)
	in eachiterinit: do DM mixing and calculate Hexx when entering 2nd SCF

void	exx_hamilt2rho (elecstate::ElecState &elec, const Parallel_Orbitals &pv, const int iter)
	in hamilt2rho: calculate Hexx and Eexx

void	exx_iter_finish (const K_Vectors &kv, const UnitCell &ucell, hamilt::Hamilt< T > &hamilt, elecstate::ElecState &elec, elecstate::DensityMatrix< T, double > *dm, Charge_Mixing &chgmix, const double &scf_ene_thr, int &iter, const int istep, bool &conv_esolver)
	in iter_finish: write Hexx, do something according to whether SCF is converged

bool	exx_after_converge (const UnitCell &ucell, hamilt::Hamilt< T > &hamilt, const elecstate::DensityMatrix< T, double > &dm, const K_Vectors &kv, const int &nspin, int &iter, const int &istep, const double &etot, const double &scf_ene_thr)
	: in do_after_converge: add exx operators; do DM mixing if seperate loop

Public Attributes
int	two_level_step = 0

double	etot_last_outer_loop = 0.0

elecstate::DensityMatrix< T, double > *	dm_last_step

std::shared_ptr< Exx_LRI< Tdata > >	exx_ptr

Private Attributes
Mix_DMk_2D	mix_DMk_2D

bool	exx_spacegroup_symmetry = false

ModuleSymmetry::Symmetry_rotation	symrot_

Flag_Finish	flag_finish

Member Typedef Documentation

◆ TA

template<typename T , typename Tdata >

using Exx_LRI_Interface< T, Tdata >::TA = int

◆ TAC

template<typename T , typename Tdata >

using Exx_LRI_Interface< T, Tdata >::TAC = std::pair<TA, TC>

◆ TC

template<typename T , typename Tdata >

using Exx_LRI_Interface< T, Tdata >::TC = std::array<int, 3>

Constructor & Destructor Documentation

◆ Exx_LRI_Interface() [1/2]

template<typename T , typename Tdata >

Exx_LRI_Interface< T, Tdata >::Exx_LRI_Interface ( const Exx_Info::Exx_Info_RI & info )

inline

Constructor for Exx_LRI_Interface.

◆ Exx_LRI_Interface() [2/2]

template<typename T , typename Tdata >

Exx_LRI_Interface< T, Tdata >::Exx_LRI_Interface ( )

delete

Member Function Documentation

◆ cal_exx_elec()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::cal_exx_elec	(	const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &	Ds,
		const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		const ModuleSymmetry::Symmetry_rotation *	p_symrot = `nullptr`
	)

: in cal_exx_elec: Exx_LRI::cal_exx_elec()

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◆ cal_exx_force()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::cal_exx_force ( const int & nat )

: in cal_exx_force: Exx_LRI::cal_exx_force()

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◆ cal_exx_ions()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::cal_exx_ions	(	const UnitCell &	ucell,
		const bool	write_cv = `false`
	)

: in cal_exx_ions: Exx_LRI::cal_exx_ions()

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◆ cal_exx_stress()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::cal_exx_stress	(	const double &	omega,
		const double &	lat0
	)

: in cal_exx_stress: Exx_LRI::cal_exx_stress()

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◆ exx_after_converge()

template<typename T , typename Tdata >

bool Exx_LRI_Interface< T, Tdata >::exx_after_converge	(	const UnitCell &	ucell,
		hamilt::Hamilt< T > &	hamilt,
		const elecstate::DensityMatrix< T, double > &	dm,
		const K_Vectors &	kv,
		const int &	nspin,
		int &	iter,
		const int &	istep,
		const double &	etot,
		const double &	scf_ene_thr
	)

: in do_after_converge: add exx operators; do DM mixing if seperate loop

Parameters

dm	double should be Tdata if complex-PBE-DM is supported

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◆ exx_before_all_runners()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::exx_before_all_runners	(	const K_Vectors &	kv,
		const UnitCell &	ucell,
		const Parallel_2D &	pv
	)

in before_all_runners: set symmetry according to irreducible k-points since k-points are not reduced again after the variation of the cell and exx-symmetry must be consistent with k-points. In the future, we will reduce k-points again during cell-relax, then this setting can be moved to exx_beforescf.

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◆ exx_beforescf()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::exx_beforescf	(	const int	istep,
		const K_Vectors &	kv,
		const Charge_Mixing &	chgmix,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb
	)

in beforescf: set xc type, opt_orb, do DM mixing

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◆ exx_eachiterinit()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::exx_eachiterinit	(	const int	istep,
		const UnitCell &	ucell,
		const elecstate::DensityMatrix< T, double > &	dm,
		const K_Vectors &	kv,
		const int &	iter
	)

in eachiterinit: do DM mixing and calculate Hexx when entering 2nd SCF

Parameters

dm	double should be Tdata if complex-PBE-DM is supported

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◆ exx_hamilt2rho()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::exx_hamilt2rho	(	elecstate::ElecState &	elec,
		const Parallel_Orbitals &	pv,
		const int	iter
	)

in hamilt2rho: calculate Hexx and Eexx

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◆ exx_iter_finish()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::exx_iter_finish	(	const K_Vectors &	kv,
		const UnitCell &	ucell,
		hamilt::Hamilt< T > &	hamilt,
		elecstate::ElecState &	elec,
		elecstate::DensityMatrix< T, double > *	dm,
		Charge_Mixing &	chgmix,
		const double &	scf_ene_thr,
		int &	iter,
		const int	istep,
		bool &	conv_esolver
	)

in iter_finish: write Hexx, do something according to whether SCF is converged

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◆ get_Eexx()

template<typename T , typename Tdata >

double & Exx_LRI_Interface< T, Tdata >::get_Eexx ( ) const

inline

◆ get_force()

template<typename T , typename Tdata >

ModuleBase::matrix & Exx_LRI_Interface< T, Tdata >::get_force ( ) const

inline

◆ get_Hexxs()

template<typename T , typename Tdata >

std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > & Exx_LRI_Interface< T, Tdata >::get_Hexxs ( ) const

inline

◆ get_stress()

template<typename T , typename Tdata >

ModuleBase::matrix & Exx_LRI_Interface< T, Tdata >::get_stress ( ) const

inline

◆ init()

template<typename T , typename Tdata >

void Exx_LRI_Interface< T, Tdata >::init	(	const MPI_Comm &	mpi_comm,
		const UnitCell &	ucell,
		const K_Vectors &	kv,
		const LCAO_Orbitals &	orb
	)

in init: Exx_LRI::init()

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Member Data Documentation

◆ dm_last_step

template<typename T , typename Tdata >

elecstate::DensityMatrix<T, double>* Exx_LRI_Interface< T, Tdata >::dm_last_step

◆ etot_last_outer_loop

template<typename T , typename Tdata >

double Exx_LRI_Interface< T, Tdata >::etot_last_outer_loop = 0.0

◆ exx_ptr

template<typename T , typename Tdata >

std::shared_ptr<Exx_LRI<Tdata> > Exx_LRI_Interface< T, Tdata >::exx_ptr

◆ exx_spacegroup_symmetry

template<typename T , typename Tdata >

bool Exx_LRI_Interface< T, Tdata >::exx_spacegroup_symmetry = false

private

◆ flag_finish

template<typename T , typename Tdata >

Flag_Finish Exx_LRI_Interface< T, Tdata >::flag_finish

private

◆ mix_DMk_2D

template<typename T , typename Tdata >

Mix_DMk_2D Exx_LRI_Interface< T, Tdata >::mix_DMk_2D

private

◆ symrot_

template<typename T , typename Tdata >

ModuleSymmetry::Symmetry_rotation Exx_LRI_Interface< T, Tdata >::symrot_

private

◆ two_level_step

template<typename T , typename Tdata >

int Exx_LRI_Interface< T, Tdata >::two_level_step = 0

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Exx_LRI.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Exx_LRI_interface.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Exx_LRI_interface.hpp

Classes

Public Types

Public Member Functions

Public Attributes

Private Attributes

Member Typedef Documentation

◆ TA

◆ TAC

◆ TC

Constructor & Destructor Documentation

◆ Exx_LRI_Interface() [1/2]

◆ Exx_LRI_Interface() [2/2]

Member Function Documentation

◆ cal_exx_elec()

◆ cal_exx_force()

◆ cal_exx_ions()

◆ cal_exx_stress()

◆ exx_after_converge()

◆ exx_before_all_runners()

◆ exx_beforescf()

◆ exx_eachiterinit()

◆ exx_hamilt2rho()

◆ exx_iter_finish()

◆ get_Eexx()

◆ get_force()

◆ get_Hexxs()

◆ get_stress()

◆ init()

Member Data Documentation

◆ dm_last_step

◆ etot_last_outer_loop

◆ exx_ptr

◆ exx_spacegroup_symmetry

◆ flag_finish

◆ mix_DMk_2D

◆ symrot_

◆ two_level_step