#include <bse.h>

Collaboration diagram for votca::xtp::BSE:

[legend]

Classes
struct	options
struct	Interaction
struct	ExpectationValues
struct	DirectCaches

Public Member Functions
	BSE (Logger &log, TCMatrix_gwbse &Mmn)
void	configure (const options &opt, const Eigen::VectorXd &RPAEnergies, const Eigen::MatrixXd &Hqp_in)
void	setReactionField (const Eigen::MatrixXd &R, bool include_kreac)
	Screen by a static polarizable environment (embedded BSE).
Eigen::VectorXd	ReactionFieldExchange (const tools::EigenSystem &es, bool tda) const
void	configure_with_precomputed_screening (const options &opt, const Eigen::VectorXd &RPAEnergies, const Eigen::MatrixXd &Hqp_in, const Eigen::VectorXd &epsilon_0_inv)
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)

Static Public Member Functions
static void	setStateMatrixMemory (double bytes)

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, std::shared_ptr< SymmetricTiles > cache=nullptr) const
void	DecideDirectCaches (bool coupling) const
void	ReleaseDirectCaches () 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	RotateIntoScreeningFrame (const Eigen::MatrixXd &U)
void	MatchDressingToRoute ()
SymmetricEigenSystem	ScreenedInteraction (const Eigen::VectorXd &RPAInputEnergies, double energy, DFTTimings &timings) const
Eigen::MatrixXd	DirectTermDensity (const std::vector< std::pair< const Eigen::VectorXd , const Eigen::VectorXd > > &pairs) const
Eigen::MatrixXd	CouplingTermDensity (const Eigen::VectorXd &Avec, const Eigen::VectorXd &Bvec) 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
tools::EigenSystem &	GetBSEEigenSystem (const QMStateType &type, Orbitals &orb) const
const tools::EigenSystem &	GetBSEEigenSystem (const QMStateType &type, const Orbitals &orb) const
std::string	StateEnergiesHeader (const QMStateType &type) const
std::string	StateShortLabel (const QMStateType &type) const
std::string	StateDynamicLabel (const QMStateType &type) const
double	ExchangePrefactor (const QMStateType &type) 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_
Eigen::MatrixXd	reaction_field_
Eigen::MatrixXd	dressing_
bool	include_kreac_ = true
DirectCaches	direct_caches_

Static Private Attributes
static double	state_matrix_bytes_ = 1e9

Detailed Description

Definition at line 45 of file bse.h.

Constructor & Destructor Documentation

◆ BSE()

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

inline

Definition at line 50 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 168 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 762 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 606 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 665 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 63 of file bse.cc.

◆ configure_with_precomputed_screening()

void votca::xtp::BSE::configure_with_precomputed_screening	(	const options &	opt,
		const Eigen::VectorXd &	RPAEnergies,
		const Eigen::MatrixXd &	Hqp_in,
		const Eigen::VectorXd &	epsilon_0_inv )

Definition at line 81 of file bse.cc.

◆ configureBSEOperator()

template<typename BSE_OPERATOR>

void votca::xtp::BSE::configureBSEOperator	(	BSE_OPERATOR &	H,
		std::shared_ptr< SymmetricTiles >	cache = nullptr ) const

private

Definition at line 291 of file bse.cc.

◆ CouplingTermDensity()

Eigen::MatrixXd votca::xtp::BSE::CouplingTermDensity	(	const Eigen::VectorXd &	Avec,
		const Eigen::VectorXd &	Bvec ) const

private

Definition at line 884 of file bse.cc.

◆ DecideDirectCaches()

void votca::xtp::BSE::DecideDirectCaches ( bool coupling ) const

private

Definition at line 305 of file bse.cc.

◆ DirectTermDensity()

Eigen::MatrixXd votca::xtp::BSE::DirectTermDensity ( const std::vector< std::pair< const Eigen::VectorXd *, const Eigen::VectorXd * > > & pairs ) const

private

Definition at line 835 of file bse.cc.

◆ ExchangePrefactor()

double votca::xtp::BSE::ExchangePrefactor ( const QMStateType & type ) const

private

Definition at line 157 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 718 of file bse.cc.

◆ GetBSEEigenSystem() [1/2]

const tools::EigenSystem & votca::xtp::BSE::GetBSEEigenSystem	(	const QMStateType &	type,
		const Orbitals &	orb ) const

private

Definition at line 113 of file bse.cc.

◆ GetBSEEigenSystem() [2/2]

tools::EigenSystem & votca::xtp::BSE::GetBSEEigenSystem	(	const QMStateType &	type,
		Orbitals &	orb ) const

private

Definition at line 101 of file bse.cc.

◆ getHqp()

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

inline

Definition at line 113 of file bse.h.

◆ getSingletOperator_TDA()

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

Definition at line 445 of file bse.cc.

◆ getTripletOperator_TDA()

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

Definition at line 452 of file bse.cc.

◆ MatchDressingToRoute()

void votca::xtp::BSE::MatchDressingToRoute ( )

private

Definition at line 225 of file bse.cc.

◆ Perturbative_DynamicalScreening()

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

Definition at line 934 of file bse.cc.

◆ printFragInfo()

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

private

Definition at line 574 of file bse.cc.

◆ PrintWeights()

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

private

Definition at line 590 of file bse.cc.

◆ printWeights()

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

private

◆ ReactionFieldExchange()

Eigen::VectorXd votca::xtp::BSE::ReactionFieldExchange	(	const tools::EigenSystem &	es,
		bool	tda ) const

Definition at line 397 of file bse.cc.

◆ ReleaseDirectCaches()

void votca::xtp::BSE::ReleaseDirectCaches ( ) const

private

Definition at line 303 of file bse.cc.

◆ RotateIntoScreeningFrame()

void votca::xtp::BSE::RotateIntoScreeningFrame ( const Eigen::MatrixXd & U )

private

Definition at line 219 of file bse.cc.

◆ ScreenedInteraction()

SymmetricEigenSystem votca::xtp::BSE::ScreenedInteraction	(	const Eigen::VectorXd &	RPAInputEnergies,
		double	energy,
		DFTTimings &	timings ) const

private

Definition at line 242 of file bse.cc.

◆ setReactionField()

void votca::xtp::BSE::setReactionField	(	const Eigen::MatrixXd &	R,
		bool	include_kreac )

Screen by a static polarizable environment (embedded BSE).

R as for GW::setReactionField. Call before configure, which sets up the screened interaction. The kernel becomes

K = Kx[v] + K_reac[v_reac] + Kd[W_tot], W_tot = [(1 + R)^-1 + eps - 1]^-1 (in the metric of M),

Kd with the environment-screened W: the environment's response to the charge an excitation rearranges (state-specific in solvation terms). K_reac = (ia|v_reac|jb) has the index structure of Kx: the environment's response to the transition density, i.e. its Hartree part, which moves bright singlets (linear response in solvation terms). Triplets have no Kx and so no K_reac.

include_kreac = true runs the whole kernel on integrals dressed with (1 + R)^(1/2) (TCMatrix_gwbse::DressAuxIndex), where Kx + K_reac and Kd[W_tot] come out of the unchanged operators. false keeps them bare and diagonalizes W_tot itself instead of eps, so Kx stays v. Either way the first-order K_reac of each singlet is logged after solving. An empty R (the default) leaves everything as it was.

Definition at line 209 of file bse.cc.

◆ setStateMatrixMemory()

void votca::xtp::BSE::setStateMatrixMemory ( double bytes )

inlinestatic

Bytes for the intermediates of one pass when the dynamical screening builds its per-state matrices; smaller values only mean more passes.

Definition at line 127 of file bse.h.

◆ SetupDirectInteractionOperator()

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

private

Definition at line 274 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 460 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 511 of file bse.cc.

◆ Solve_singlets()

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

Definition at line 368 of file bse.cc.

◆ Solve_singlets_BTDA()

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

private

Definition at line 488 of file bse.cc.

◆ Solve_singlets_TDA()

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

private

Definition at line 435 of file bse.cc.

◆ Solve_triplets()

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

Definition at line 426 of file bse.cc.

◆ Solve_triplets_BTDA()

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

private

Definition at line 499 of file bse.cc.

◆ Solve_triplets_TDA()

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

private

Definition at line 360 of file bse.cc.

◆ StateDynamicLabel()

std::string votca::xtp::BSE::StateDynamicLabel ( const QMStateType & type ) const

private

Definition at line 146 of file bse.cc.

◆ StateEnergiesHeader()

std::string votca::xtp::BSE::StateEnergiesHeader ( const QMStateType & type ) const

private

Definition at line 125 of file bse.cc.

◆ StateShortLabel()

std::string votca::xtp::BSE::StateShortLabel ( const QMStateType & type ) const

private

Definition at line 136 of file bse.cc.

Member Data Documentation

◆ bse_cmin_

Index votca::xtp::BSE::bse_cmin_

private

Definition at line 149 of file bse.h.

◆ bse_ctotal_

Index votca::xtp::BSE::bse_ctotal_

private

Definition at line 152 of file bse.h.

◆ bse_size_

Index votca::xtp::BSE::bse_size_

private

Definition at line 150 of file bse.h.

◆ bse_vmax_

Index votca::xtp::BSE::bse_vmax_

private

Definition at line 148 of file bse.h.

◆ bse_vtotal_

Index votca::xtp::BSE::bse_vtotal_

private

Definition at line 151 of file bse.h.

◆ direct_caches_

DirectCaches votca::xtp::BSE::direct_caches_

mutableprivate

Definition at line 189 of file bse.h.

◆ dressing_

Eigen::MatrixXd votca::xtp::BSE::dressing_

private

Definition at line 163 of file bse.h.

◆ dyn_tolerance_

double votca::xtp::BSE::dyn_tolerance_

private

Definition at line 155 of file bse.h.

◆ epsilon_0_inv_

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

private

Definition at line 157 of file bse.h.

◆ Hqp_

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

private

Definition at line 160 of file bse.h.

◆ include_kreac_

bool votca::xtp::BSE::include_kreac_ = true

private

Definition at line 164 of file bse.h.

◆ log_

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

private

Definition at line 147 of file bse.h.

◆ max_dyn_iter_

Index votca::xtp::BSE::max_dyn_iter_

private

Definition at line 154 of file bse.h.

◆ Mmn_

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

private

Definition at line 159 of file bse.h.

◆ opt_

options votca::xtp::BSE::opt_

private

Definition at line 132 of file bse.h.

◆ reaction_field_

Eigen::MatrixXd votca::xtp::BSE::reaction_field_

private

Definition at line 162 of file bse.h.

◆ state_matrix_bytes_

double votca::xtp::BSE::state_matrix_bytes_ = 1e9

staticprivate

Definition at line 145 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

Static Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ BSE()

Member Function Documentation

◆ AdjustHqpSize()

◆ Analyze_eh_interaction()

◆ Analyze_singlets()

◆ Analyze_triplets()

◆ configure()

◆ configure_with_precomputed_screening()

◆ configureBSEOperator()

◆ CouplingTermDensity()

◆ DecideDirectCaches()

◆ DirectTermDensity()

◆ ExchangePrefactor()

◆ ExpectationValue_Operator()

◆ GetBSEEigenSystem() [1/2]

◆ GetBSEEigenSystem() [2/2]

◆ getHqp()

◆ getSingletOperator_TDA()

◆ getTripletOperator_TDA()

◆ MatchDressingToRoute()

◆ Perturbative_DynamicalScreening()

◆ printFragInfo()

◆ PrintWeights()

◆ printWeights()

◆ ReactionFieldExchange()

◆ ReleaseDirectCaches()

◆ RotateIntoScreeningFrame()

◆ ScreenedInteraction()

◆ setReactionField()

◆ setStateMatrixMemory()

◆ SetupDirectInteractionOperator()

◆ solve_hermitian()

◆ Solve_nonhermitian()

◆ Solve_nonhermitian_Davidson()

◆ Solve_singlets()

◆ Solve_singlets_BTDA()

◆ Solve_singlets_TDA()

◆ Solve_triplets()

◆ Solve_triplets_BTDA()

◆ Solve_triplets_TDA()

◆ StateDynamicLabel()

◆ StateEnergiesHeader()

◆ StateShortLabel()

Member Data Documentation

◆ bse_cmin_

◆ bse_ctotal_

◆ bse_size_

◆ bse_vmax_

◆ bse_vtotal_

◆ direct_caches_

◆ dressing_

◆ dyn_tolerance_

◆ epsilon_0_inv_

◆ Hqp_

◆ include_kreac_

◆ log_

◆ max_dyn_iter_

◆ Mmn_

◆ opt_

◆ reaction_field_

◆ state_matrix_bytes_