#include <bse_uks.h>

Collaboration diagram for votca::xtp::BSE_UKS:

[legend]

Classes
struct	ExpectationValues
struct	options

Public Member Functions
	BSE_UKS (Logger &log, const TCMatrix_gwbse_spin &Mmn)
void	configure_with_precomputed_screening (const options &opt, Index homo_alpha, Index homo_beta, const Eigen::VectorXd &RPAInputEnergiesAlpha, const Eigen::VectorXd &RPAInputEnergiesBeta, const Eigen::MatrixXd &Hqp_alpha_in, const Eigen::MatrixXd &Hqp_beta_in, const Eigen::VectorXd &epsilon_0_inv, const Eigen::MatrixXd &epsilon_eigenvectors)
void	Solve_excitons_uks (Orbitals &orb) const
void	Analyze_excitons_uks (std::vector< QMFragment< BSE_Population > > fragments, const Orbitals &orb) const
void	Perturbative_DynamicalScreening (Orbitals &orb)

Private Member Functions
Eigen::MatrixXd	AdjustHqpSize (const Eigen::MatrixXd &Hqp_in, const Eigen::VectorXd &RPAInputEnergies, Index homo) const
void	SetupDirectInteractionOperator (const Eigen::VectorXd &RPAInputEnergiesAlpha, const Eigen::VectorXd &RPAInputEnergiesBeta, double energy)
template<typename BSE_OPERATOR>
void	configureBSEOperator (BSE_OPERATOR &H) const
template<typename BSE_OPERATOR>
ExpectationValues	ExpectationValue_Operator (const Orbitals &orb, const BSE_OPERATOR &H) const
template<typename BSE_OPERATOR>
ExpectationValues	ExpectationValue_Operator_State (Index state, const Orbitals &orb, const BSE_OPERATOR &H) const
tools::EigenSystem	Solve_excitons_uks_TDA () const
tools::EigenSystem	Solve_excitons_uks_BTDA () const
template<typename BSE_OPERATOR>
tools::EigenSystem	solve_hermitian (BSE_OPERATOR &h) 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	PrintWeightsUKS (const Eigen::VectorXd &coeffs) const

Private Attributes
Logger &	log_
const TCMatrix_gwbse_spin &	Mmn_raw_
TCMatrix_gwbse_spin	Mmn_
options	opt_
Index	homo_alpha_ = 0
Index	homo_beta_ = 0
Index	alpha_vtotal_ = 0
Index	alpha_ctotal_ = 0
Index	alpha_size_ = 0
Index	beta_vtotal_ = 0
Index	beta_ctotal_ = 0
Index	beta_size_ = 0
Eigen::VectorXd	epsilon_0_inv_
Eigen::MatrixXd	Hqp_alpha_
Eigen::MatrixXd	Hqp_beta_

Detailed Description

Definition at line 34 of file bse_uks.h.

Constructor & Destructor Documentation

◆ BSE_UKS()

votca::xtp::BSE_UKS::BSE_UKS	(	Logger &	log,
		const TCMatrix_gwbse_spin &	Mmn )

inline

Definition at line 55 of file bse_uks.h.

Member Function Documentation

◆ AdjustHqpSize()

Eigen::MatrixXd votca::xtp::BSE_UKS::AdjustHqpSize	(	const Eigen::MatrixXd &	Hqp_in,
		const Eigen::VectorXd &	RPAInputEnergies,
		Index	homo ) const

private

Definition at line 92 of file bse_uks.cc.

◆ Analyze_excitons_uks()

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

Definition at line 597 of file bse_uks.cc.

◆ configure_with_precomputed_screening()

void votca::xtp::BSE_UKS::configure_with_precomputed_screening	(	const options &	opt,
		Index	homo_alpha,
		Index	homo_beta,
		const Eigen::VectorXd &	RPAInputEnergiesAlpha,
		const Eigen::VectorXd &	RPAInputEnergiesBeta,
		const Eigen::MatrixXd &	Hqp_alpha_in,
		const Eigen::MatrixXd &	Hqp_beta_in,
		const Eigen::VectorXd &	epsilon_0_inv,
		const Eigen::MatrixXd &	epsilon_eigenvectors )

Definition at line 51 of file bse_uks.cc.

◆ configureBSEOperator()

template<typename BSE_OPERATOR>

template void votca::xtp::BSE_UKS::configureBSEOperator< Hd2UKSOperator > ( BSE_OPERATOR & H ) const

private

Definition at line 159 of file bse_uks.cc.

◆ ExpectationValue_Operator()

template<typename BSE_OPERATOR>

template BSE_UKS::ExpectationValues votca::xtp::BSE_UKS::ExpectationValue_Operator< Hd2UKSOperator >	(	const Orbitals &	orb,
		const BSE_OPERATOR &	H ) const

private

Definition at line 171 of file bse_uks.cc.

◆ ExpectationValue_Operator_State()

template<typename BSE_OPERATOR>

template BSE_UKS::ExpectationValues votca::xtp::BSE_UKS::ExpectationValue_Operator_State< Hd2UKSOperator >	(	Index	state,
		const Orbitals &	orb,
		const BSE_OPERATOR &	H ) const

private

Definition at line 195 of file bse_uks.cc.

◆ Perturbative_DynamicalScreening()

void votca::xtp::BSE_UKS::Perturbative_DynamicalScreening ( Orbitals & orb )

Definition at line 640 of file bse_uks.cc.

◆ PrintWeightsUKS()

void votca::xtp::BSE_UKS::PrintWeightsUKS ( const Eigen::VectorXd & coeffs ) const

private

Definition at line 520 of file bse_uks.cc.

◆ SetupDirectInteractionOperator()

void votca::xtp::BSE_UKS::SetupDirectInteractionOperator	(	const Eigen::VectorXd &	RPAInputEnergiesAlpha,
		const Eigen::VectorXd &	RPAInputEnergiesBeta,
		double	energy )

private

Definition at line 135 of file bse_uks.cc.

◆ Solve_excitons_uks()

void votca::xtp::BSE_UKS::Solve_excitons_uks ( Orbitals & orb ) const

Definition at line 442 of file bse_uks.cc.

◆ Solve_excitons_uks_BTDA()

tools::EigenSystem votca::xtp::BSE_UKS::Solve_excitons_uks_BTDA ( ) const

private

Definition at line 291 of file bse_uks.cc.

◆ Solve_excitons_uks_TDA()

tools::EigenSystem votca::xtp::BSE_UKS::Solve_excitons_uks_TDA ( ) const

private

Definition at line 218 of file bse_uks.cc.

◆ solve_hermitian()

template<typename BSE_OPERATOR>

template tools::EigenSystem votca::xtp::BSE_UKS::solve_hermitian< ExcitonUKSOperator_TDA > ( BSE_OPERATOR & h ) const

private

Definition at line 453 of file bse_uks.cc.

◆ Solve_nonhermitian_Davidson()

template<typename BSE_OPERATOR_A, typename BSE_OPERATOR_B>

template tools::EigenSystem votca::xtp::BSE_UKS::Solve_nonhermitian_Davidson< ExcitonUKSOperator_TDA, ExcitonUKSOperator_BTDA_B >	(	BSE_OPERATOR_A &	Aop,
		BSE_OPERATOR_B &	Bop ) const

private

Definition at line 481 of file bse_uks.cc.

Member Data Documentation

◆ alpha_ctotal_

Index votca::xtp::BSE_UKS::alpha_ctotal_ = 0

private

Definition at line 88 of file bse_uks.h.

◆ alpha_size_

Index votca::xtp::BSE_UKS::alpha_size_ = 0

private

Definition at line 89 of file bse_uks.h.

◆ alpha_vtotal_

Index votca::xtp::BSE_UKS::alpha_vtotal_ = 0

private

Definition at line 87 of file bse_uks.h.

◆ beta_ctotal_

Index votca::xtp::BSE_UKS::beta_ctotal_ = 0

private

Definition at line 91 of file bse_uks.h.

◆ beta_size_

Index votca::xtp::BSE_UKS::beta_size_ = 0

private

Definition at line 92 of file bse_uks.h.

◆ beta_vtotal_

Index votca::xtp::BSE_UKS::beta_vtotal_ = 0

private

Definition at line 90 of file bse_uks.h.

◆ epsilon_0_inv_

Eigen::VectorXd votca::xtp::BSE_UKS::epsilon_0_inv_

private

Definition at line 94 of file bse_uks.h.

◆ homo_alpha_

Index votca::xtp::BSE_UKS::homo_alpha_ = 0

private

Definition at line 84 of file bse_uks.h.

◆ homo_beta_

Index votca::xtp::BSE_UKS::homo_beta_ = 0

private

Definition at line 85 of file bse_uks.h.

◆ Hqp_alpha_

Eigen::MatrixXd votca::xtp::BSE_UKS::Hqp_alpha_

private

Definition at line 95 of file bse_uks.h.

◆ Hqp_beta_

Eigen::MatrixXd votca::xtp::BSE_UKS::Hqp_beta_

private

Definition at line 96 of file bse_uks.h.

◆ log_

Logger& votca::xtp::BSE_UKS::log_

private

Definition at line 79 of file bse_uks.h.

◆ Mmn_

TCMatrix_gwbse_spin votca::xtp::BSE_UKS::Mmn_

private

Definition at line 81 of file bse_uks.h.

◆ Mmn_raw_

const TCMatrix_gwbse_spin& votca::xtp::BSE_UKS::Mmn_raw_

private

Definition at line 80 of file bse_uks.h.

◆ opt_

options votca::xtp::BSE_UKS::opt_

private

Definition at line 82 of file bse_uks.h.

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

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

Classes

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ BSE_UKS()

Member Function Documentation

◆ AdjustHqpSize()

◆ Analyze_excitons_uks()

◆ configure_with_precomputed_screening()

◆ configureBSEOperator()

◆ ExpectationValue_Operator()

◆ ExpectationValue_Operator_State()

◆ Perturbative_DynamicalScreening()

◆ PrintWeightsUKS()

◆ SetupDirectInteractionOperator()

◆ Solve_excitons_uks()

◆ Solve_excitons_uks_BTDA()

◆ Solve_excitons_uks_TDA()

◆ solve_hermitian()

◆ Solve_nonhermitian_Davidson()

Member Data Documentation

◆ alpha_ctotal_

◆ alpha_size_

◆ alpha_vtotal_

◆ beta_ctotal_

◆ beta_size_

◆ beta_vtotal_

◆ epsilon_0_inv_

◆ homo_alpha_

◆ homo_beta_

◆ Hqp_alpha_

◆ Hqp_beta_

◆ log_

◆ Mmn_

◆ Mmn_raw_

◆ opt_