#include <bse.h>

Collaboration diagram for votca::xtp::BSE:

[legend]

Classes
struct	ExpectationValues
struct	Interaction
struct	options

Public Member Functions
	BSE (Logger &log, TCMatrix_gwbse &Mmn)
void	configure (const options &opt, const Eigen::VectorXd &RPAEnergies, const Eigen::MatrixXd &Hqp_in)
void	Solve_singlets (Orbitals &orb) const
void	Solve_triplets (Orbitals &orb) const
Eigen::MatrixXd	getHqp () const
SingletOperator_TDA	getSingletOperator_TDA () const
TripletOperator_TDA	getTripletOperator_TDA () const
void	Analyze_singlets (std::vector< QMFragment< BSE_Population > > fragments, const Orbitals &orb) const
void	Analyze_triplets (std::vector< QMFragment< BSE_Population > > fragments, const Orbitals &orb) const
void	Perturbative_DynamicalScreening (const QMStateType &type, Orbitals &orb)

Private Member Functions
tools::EigenSystem	Solve_singlets_TDA () const
tools::EigenSystem	Solve_singlets_BTDA () const
tools::EigenSystem	Solve_triplets_TDA () const
tools::EigenSystem	Solve_triplets_BTDA () const
void	PrintWeights (const Eigen::VectorXd &weights) const
template<typename BSE_OPERATOR>
void	configureBSEOperator (BSE_OPERATOR &H) const
template<typename BSE_OPERATOR>
tools::EigenSystem	solve_hermitian (BSE_OPERATOR &h) const
template<typename BSE_OPERATOR_ApB, typename BSE_OPERATOR_AmB>
tools::EigenSystem	Solve_nonhermitian (BSE_OPERATOR_ApB &apb, BSE_OPERATOR_AmB &) const
template<typename BSE_OPERATOR_A, typename BSE_OPERATOR_B>
tools::EigenSystem	Solve_nonhermitian_Davidson (BSE_OPERATOR_A &Aop, BSE_OPERATOR_B &Bop) const
void	printFragInfo (const std::vector< QMFragment< BSE_Population > > &frags, Index state) const
void	printWeights (Index i_bse, double weight) const
void	SetupDirectInteractionOperator (const Eigen::VectorXd &DFTenergies, double energy)
Eigen::MatrixXd	AdjustHqpSize (const Eigen::MatrixXd &Hqp_in, const Eigen::VectorXd &RPAInputEnergies)
Interaction	Analyze_eh_interaction (const QMStateType &type, const Orbitals &orb) const
template<typename BSE_OPERATOR>
ExpectationValues	ExpectationValue_Operator (const QMStateType &type, const Orbitals &orb, const BSE_OPERATOR &H) const
template<typename BSE_OPERATOR>
ExpectationValues	ExpectationValue_Operator_State (const QMState &state, const Orbitals &orb, const BSE_OPERATOR &H) const

Private Attributes
options	opt_
Logger &	log_
Index	bse_vmax_
Index	bse_cmin_
Index	bse_size_
Index	bse_vtotal_
Index	bse_ctotal_
Index	max_dyn_iter_
double	dyn_tolerance_
Eigen::VectorXd	epsilon_0_inv_
TCMatrix_gwbse &	Mmn_
Eigen::MatrixXd	Hqp_

Detailed Description

Definition at line 40 of file bse.h.

Constructor & Destructor Documentation

◆ BSE()

votca::xtp::BSE::BSE	(	Logger &	log,
		TCMatrix_gwbse &	Mmn )

inline

Definition at line 45 of file bse.h.

Member Function Documentation

◆ AdjustHqpSize()

Eigen::MatrixXd votca::xtp::BSE::AdjustHqpSize	(	const Eigen::MatrixXd &	Hqp_in,
		const Eigen::VectorXd &	RPAInputEnergies )

private

Definition at line 61 of file bse.cc.

◆ Analyze_eh_interaction()

BSE::Interaction votca::xtp::BSE::Analyze_eh_interaction	(	const QMStateType &	type,
		const Orbitals &	orb ) const

private

Definition at line 478 of file bse.cc.

◆ Analyze_singlets()

void votca::xtp::BSE::Analyze_singlets	(	std::vector< QMFragment< BSE_Population > >	fragments,
		const Orbitals &	orb ) const

Definition at line 304 of file bse.cc.

◆ Analyze_triplets()

void votca::xtp::BSE::Analyze_triplets	(	std::vector< QMFragment< BSE_Population > >	fragments,
		const Orbitals &	orb ) const

Definition at line 360 of file bse.cc.

◆ configure()

void votca::xtp::BSE::configure	(	const options &	opt,
		const Eigen::VectorXd &	RPAEnergies,
		const Eigen::MatrixXd &	Hqp_in )

Definition at line 43 of file bse.cc.

◆ configureBSEOperator()

template<typename BSE_OPERATOR>

void votca::xtp::BSE::configureBSEOperator ( BSE_OPERATOR & H ) const

private

Definition at line 121 of file bse.cc.

◆ ExpectationValue_Operator()

template<typename BSE_OPERATOR>

BSE::ExpectationValues votca::xtp::BSE::ExpectationValue_Operator	(	const QMStateType &	type,
		const Orbitals &	orb,
		const BSE_OPERATOR &	H ) const

private

Definition at line 411 of file bse.cc.

◆ ExpectationValue_Operator_State()

template<typename BSE_OPERATOR>

BSE::ExpectationValues votca::xtp::BSE::ExpectationValue_Operator_State	(	const QMState &	state,
		const Orbitals &	orb,
		const BSE_OPERATOR &	H ) const

private

Definition at line 434 of file bse.cc.

◆ getHqp()

Eigen::MatrixXd votca::xtp::BSE::getHqp ( ) const

inline

Definition at line 73 of file bse.h.

◆ getSingletOperator_TDA()

SingletOperator_TDA votca::xtp::BSE::getSingletOperator_TDA ( ) const

Definition at line 166 of file bse.cc.

◆ getTripletOperator_TDA()

TripletOperator_TDA votca::xtp::BSE::getTripletOperator_TDA ( ) const

Definition at line 173 of file bse.cc.

◆ Perturbative_DynamicalScreening()

void votca::xtp::BSE::Perturbative_DynamicalScreening	(	const QMStateType &	type,
		Orbitals &	orb )

Definition at line 521 of file bse.cc.

◆ printFragInfo()

void votca::xtp::BSE::printFragInfo	(	const std::vector< QMFragment< BSE_Population > > &	frags,
		Index	state ) const

private

Definition at line 273 of file bse.cc.

◆ PrintWeights()

void votca::xtp::BSE::PrintWeights ( const Eigen::VectorXd & weights ) const

private

Definition at line 289 of file bse.cc.

◆ printWeights()

void votca::xtp::BSE::printWeights	(	Index	i_bse,
		double	weight ) const

private

◆ SetupDirectInteractionOperator()

void votca::xtp::BSE::SetupDirectInteractionOperator	(	const Eigen::VectorXd &	DFTenergies,
		double	energy )

private

Definition at line 102 of file bse.cc.

◆ solve_hermitian()

template<typename BSE_OPERATOR>

tools::EigenSystem votca::xtp::BSE::solve_hermitian ( BSE_OPERATOR & h ) const

private

Definition at line 181 of file bse.cc.

◆ Solve_nonhermitian()

template<typename BSE_OPERATOR_ApB, typename BSE_OPERATOR_AmB>

tools::EigenSystem votca::xtp::BSE::Solve_nonhermitian	(	BSE_OPERATOR_ApB &	apb,
		BSE_OPERATOR_AmB &	) const

private

◆ Solve_nonhermitian_Davidson()

template<typename BSE_OPERATOR_A, typename BSE_OPERATOR_B>

tools::EigenSystem votca::xtp::BSE::Solve_nonhermitian_Davidson	(	BSE_OPERATOR_A &	Aop,
		BSE_OPERATOR_B &	Bop ) const

private

Definition at line 230 of file bse.cc.

◆ Solve_singlets()

void votca::xtp::BSE::Solve_singlets ( Orbitals & orb ) const

Definition at line 138 of file bse.cc.

◆ Solve_singlets_BTDA()

tools::EigenSystem votca::xtp::BSE::Solve_singlets_BTDA ( ) const

private

Definition at line 209 of file bse.cc.

◆ Solve_singlets_TDA()

tools::EigenSystem votca::xtp::BSE::Solve_singlets_TDA ( ) const

private

Definition at line 157 of file bse.cc.

◆ Solve_triplets()

void votca::xtp::BSE::Solve_triplets ( Orbitals & orb ) const

Definition at line 148 of file bse.cc.

◆ Solve_triplets_BTDA()

tools::EigenSystem votca::xtp::BSE::Solve_triplets_BTDA ( ) const

private

Definition at line 219 of file bse.cc.

◆ Solve_triplets_TDA()

tools::EigenSystem votca::xtp::BSE::Solve_triplets_TDA ( ) const

private

Definition at line 131 of file bse.cc.

Member Data Documentation

◆ bse_cmin_

Index votca::xtp::BSE::bse_cmin_

private

Definition at line 101 of file bse.h.

◆ bse_ctotal_

Index votca::xtp::BSE::bse_ctotal_

private

Definition at line 104 of file bse.h.

◆ bse_size_

Index votca::xtp::BSE::bse_size_

private

Definition at line 102 of file bse.h.

◆ bse_vmax_

Index votca::xtp::BSE::bse_vmax_

private

Definition at line 100 of file bse.h.

◆ bse_vtotal_

Index votca::xtp::BSE::bse_vtotal_

private

Definition at line 103 of file bse.h.

◆ dyn_tolerance_

double votca::xtp::BSE::dyn_tolerance_

private

Definition at line 107 of file bse.h.

◆ epsilon_0_inv_

Eigen::VectorXd votca::xtp::BSE::epsilon_0_inv_

private

Definition at line 109 of file bse.h.

◆ Hqp_

Eigen::MatrixXd votca::xtp::BSE::Hqp_

private

Definition at line 112 of file bse.h.

◆ log_

Logger& votca::xtp::BSE::log_

private

Definition at line 99 of file bse.h.

◆ max_dyn_iter_

Index votca::xtp::BSE::max_dyn_iter_

private

Definition at line 106 of file bse.h.

◆ Mmn_

TCMatrix_gwbse& votca::xtp::BSE::Mmn_

private

Definition at line 111 of file bse.h.

◆ opt_

options votca::xtp::BSE::opt_

private

Definition at line 86 of file bse.h.

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

xtp/include/votca/xtp/bse.h
xtp/src/libxtp/gwbse/bse.cc

Classes

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ BSE()

Member Function Documentation

◆ AdjustHqpSize()

◆ Analyze_eh_interaction()

◆ Analyze_singlets()

◆ Analyze_triplets()

◆ configure()

◆ configureBSEOperator()

◆ ExpectationValue_Operator()

◆ ExpectationValue_Operator_State()

◆ getHqp()

◆ getSingletOperator_TDA()

◆ getTripletOperator_TDA()

◆ Perturbative_DynamicalScreening()

◆ printFragInfo()

◆ PrintWeights()

◆ printWeights()

◆ SetupDirectInteractionOperator()

◆ solve_hermitian()

◆ Solve_nonhermitian()

◆ Solve_nonhermitian_Davidson()

◆ Solve_singlets()

◆ Solve_singlets_BTDA()

◆ Solve_singlets_TDA()

◆ Solve_triplets()

◆ Solve_triplets_BTDA()

◆ Solve_triplets_TDA()

Member Data Documentation

◆ bse_cmin_

◆ bse_ctotal_

◆ bse_size_

◆ bse_vmax_

◆ bse_vtotal_

◆ dyn_tolerance_

◆ epsilon_0_inv_

◆ Hqp_

◆ log_

◆ max_dyn_iter_

◆ Mmn_

◆ opt_