RPA_LRI< T, Tdata > Class Template Reference

#include <RPA_LRI.h>

Collaboration diagram for RPA_LRI< T, Tdata >:

Public Member Functions
	RPA_LRI (const Exx_Info::Exx_Info_RI &info_in)
	~RPA_LRI ()
void	postSCF (const UnitCell &ucell, const MPI_Comm &mpi_comm_in, const elecstate::DensityMatrix< T, Tdata > &dm, const elecstate::ElecState *pelec, const K_Vectors &kv, const LCAO_Orbitals &orb, const Parallel_Orbitals &parav, const psi::Psi< T > &psi)
void	init (const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in, const std::vector< double > &orb_cutoff)
void	cal_postSCF_exx (const elecstate::DensityMatrix< T, Tdata > &dm, const MPI_Comm &mpi_comm_in, const UnitCell &ucell, const K_Vectors &kv, const LCAO_Orbitals &orb)
void	output_ewald_coulomb (const UnitCell &ucell, const K_Vectors &kv, const LCAO_Orbitals &orb)
void	cal_large_Cs (const UnitCell &ucell, const LCAO_Orbitals &orb, const K_Vectors &kv)
void	cal_abfs_overlap (const UnitCell &ucell, const LCAO_Orbitals &orb, const K_Vectors &kv)
void	inverse_olp (const UnitCell &ucell, std::map< TA, std::map< TAq, RI::Tensor< std::complex< double > > > > &overlap_abfs_abfs, const ModuleBase::Element_Basis_Index::IndexLNM &index_abfs_s)
void	out_abfs_overlap (const UnitCell &ucell, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &overlap_abfs_abfs, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &overlap_abfs_abf, std::string filename, const ModuleBase::Element_Basis_Index::IndexLNM &index_abfs_s, const ModuleBase::Element_Basis_Index::IndexLNM &index_abfs)
void	out_eigen_vector (const Parallel_Orbitals &parav, const psi::Psi< T > &psi)
void	out_struc (const UnitCell &ucell)
void	out_bands (const elecstate::ElecState *pelec)
void	output_cut_coulomb_cs (const UnitCell &ucell, Exx_LRI< double > *exx_lri_rpa)
void	out_Cs (const UnitCell &ucell, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Cs_in, std::string filename)
void	out_coulomb_k (const UnitCell &ucell, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Vs, std::string filename, Exx_LRI< double > *exx_lri)

Public Attributes
Tdata	Erpa

Private Types
using	TA = int
using	Tcell = int
using	TC = std::array< Tcell, Ndim >
using	Tq = std::array< double, Ndim >
using	TAC = std::pair< TA, TC >
using	TAq = std::pair< TA, Tq >
using	TatomR = std::array< double, Ndim >

Private Attributes
const Exx_Info::Exx_Info_RI &	info
const K_Vectors *	p_kv =nullptr
MPI_Comm	mpi_comm
std::vector< double >	orb_cutoff_
double	ccp_rmesh_times_ewald = 0.0
std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	lcaos
std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	abfs
std::shared_ptr< ORB_gaunt_table >	MGT
std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	abfs_shrink
std::map< TA, std::map< TAC, RI::Tensor< Tdata > > >	Vs_period
std::map< TA, std::map< TAC, RI::Tensor< Tdata > > >	Cs_period
Exx_LRI< double > *	exx_cut_coulomb = nullptr
Exx_LRI< double > *	exx_full_coulomb = nullptr

Static Private Attributes
static constexpr std::size_t	Ndim = 3

Member Typedef Documentation

TA

template<typename T , typename Tdata >

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

private

TAC

template<typename T , typename Tdata >

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

private

TAq

template<typename T , typename Tdata >

using RPA_LRI< T, Tdata >::TAq = std::pair<TA, Tq>

private

TatomR

template<typename T , typename Tdata >

using RPA_LRI< T, Tdata >::TatomR = std::array<double, Ndim>

private

TC

template<typename T , typename Tdata >

using RPA_LRI< T, Tdata >::TC = std::array<Tcell, Ndim>

private

Tcell

template<typename T , typename Tdata >

using RPA_LRI< T, Tdata >::Tcell = int

private

Tq

template<typename T , typename Tdata >

using RPA_LRI< T, Tdata >::Tq = std::array<double, Ndim>

private

Constructor & Destructor Documentation

RPA_LRI()

template<typename T , typename Tdata >

RPA_LRI< T, Tdata >::RPA_LRI ( const Exx_Info::Exx_Info_RI &  info_in )

inline

~RPA_LRI()

template<typename T , typename Tdata >

RPA_LRI< T, Tdata >::~RPA_LRI ( )

inline

Member Function Documentation

cal_abfs_overlap()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::cal_abfs_overlap	(	const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const K_Vectors &	kv
	)

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cal_large_Cs()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::cal_large_Cs	(	const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const K_Vectors &	kv
	)

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cal_postSCF_exx()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::cal_postSCF_exx	(	const elecstate::DensityMatrix< T, Tdata > &	dm,
		const MPI_Comm &	mpi_comm_in,
		const UnitCell &	ucell,
		const K_Vectors &	kv,
		const LCAO_Orbitals &	orb
	)

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init()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::init	(	const MPI_Comm &	mpi_comm_in,
		const K_Vectors &	kv_in,
		const std::vector< double > &	orb_cutoff
	)

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inverse_olp()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::inverse_olp	(	const UnitCell &	ucell,
		std::map< TA, std::map< TAq, RI::Tensor< std::complex< double > > > > &	overlap_abfs_abfs,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_abfs_s
	)

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out_abfs_overlap()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::out_abfs_overlap	(	const UnitCell &	ucell,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	overlap_abfs_abfs,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	overlap_abfs_abf,
		std::string	filename,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_abfs_s,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_abfs
	)

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out_bands()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::out_bands

(

const elecstate::ElecState *

pelec

)

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out_coulomb_k()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::out_coulomb_k	(	const UnitCell &	ucell,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Vs,
		std::string	filename,
		Exx_LRI< double > *	exx_lri
	)

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out_Cs()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::out_Cs	(	const UnitCell &	ucell,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Cs_in,
		std::string	filename
	)

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out_eigen_vector()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::out_eigen_vector	(	const Parallel_Orbitals &	parav,
		const psi::Psi< T > &	psi
	)

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out_struc()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::out_struc

(

const UnitCell &

ucell

)

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output_cut_coulomb_cs()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::output_cut_coulomb_cs	(	const UnitCell &	ucell,
		Exx_LRI< double > *	exx_lri_rpa
	)

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output_ewald_coulomb()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::output_ewald_coulomb	(	const UnitCell &	ucell,
		const K_Vectors &	kv,
		const LCAO_Orbitals &	orb
	)

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postSCF()

template<typename T , typename Tdata >

void RPA_LRI< T, Tdata >::postSCF	(	const UnitCell &	ucell,
		const MPI_Comm &	mpi_comm_in,
		const elecstate::DensityMatrix< T, Tdata > &	dm,
		const elecstate::ElecState *	pelec,
		const K_Vectors &	kv,
		const LCAO_Orbitals &	orb,
		const Parallel_Orbitals &	parav,
		const psi::Psi< T > &	psi
	)

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Member Data Documentation

abfs

template<typename T , typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > RPA_LRI< T, Tdata >::abfs

private

abfs_shrink

template<typename T , typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > RPA_LRI< T, Tdata >::abfs_shrink

private

ccp_rmesh_times_ewald

template<typename T , typename Tdata >

double RPA_LRI< T, Tdata >::ccp_rmesh_times_ewald = 0.0

private

Cs_period

template<typename T , typename Tdata >

std::map<TA, std::map<TAC, RI::Tensor<Tdata> > > RPA_LRI< T, Tdata >::Cs_period

private

Erpa

template<typename T , typename Tdata >

Tdata RPA_LRI< T, Tdata >::Erpa

exx_cut_coulomb

template<typename T , typename Tdata >

Exx_LRI<double>* RPA_LRI< T, Tdata >::exx_cut_coulomb = nullptr

private

exx_full_coulomb

template<typename T , typename Tdata >

Exx_LRI<double>* RPA_LRI< T, Tdata >::exx_full_coulomb = nullptr

private

info

template<typename T , typename Tdata >

const Exx_Info::Exx_Info_RI& RPA_LRI< T, Tdata >::info

private

lcaos

template<typename T , typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > RPA_LRI< T, Tdata >::lcaos

private

MGT

template<typename T , typename Tdata >

std::shared_ptr<ORB_gaunt_table> RPA_LRI< T, Tdata >::MGT

private

mpi_comm

template<typename T , typename Tdata >

MPI_Comm RPA_LRI< T, Tdata >::mpi_comm

private

Ndim

template<typename T , typename Tdata >

constexpr std::size_t RPA_LRI< T, Tdata >::Ndim = 3

staticconstexprprivate

orb_cutoff_

template<typename T , typename Tdata >

std::vector<double> RPA_LRI< T, Tdata >::orb_cutoff_

private

p_kv

template<typename T , typename Tdata >

const K_Vectors* RPA_LRI< T, Tdata >::p_kv =nullptr

private

Vs_period

template<typename T , typename Tdata >

std::map<TA, std::map<TAC, RI::Tensor<Tdata> > > RPA_LRI< T, Tdata >::Vs_period

private

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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/RPA_LRI.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/RPA_LRI.hpp