votca::xtp::GWBSE Class Reference

Electronic excitations from GW-BSE. More...

#include <gwbse.h>

Collaboration diagram for votca::xtp::GWBSE:

Public Member Functions
	GWBSE (Orbitals &orbitals)
void	Initialize (tools::Property &options)
std::string	Identify ()
void	setLogger (Logger *pLog)
bool	Evaluate ()
void	addoutput (tools::Property &summary)

Private Member Functions
Eigen::MatrixXd	CalculateVXC (const AOBasis &dftbasis)
Index	CountCoreLevels ()

Private Attributes
Logger *	pLog_
Orbitals &	orbitals_
bool	do_gw_ = false
bool	do_bse_singlets_ = false
bool	do_bse_triplets_ = false
bool	do_dynamical_screening_bse_ = false
std::string	functional_
std::string	grid_
GW::options	gwopt_
BSE::options	bseopt_
std::string	sigma_plot_states_
Index	sigma_plot_steps_
double	sigma_plot_spacing_
std::string	sigma_plot_filename_
std::string	auxbasis_name_
std::string	dftbasis_name_
std::vector< QMFragment< BSE_Population > >	fragments_

Detailed Description

Electronic excitations from GW-BSE.

Evaluates electronic excitations in molecular systems based on many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. Requires molecular orbitals

B. Baumeier, Y. Ma, D. Andrienko, M. Rohlfing J. Chem. Theory Comput. 8, 997-1002 (2012)

B. Baumeier, D. Andrienko, M. Rohlfing J. Chem. Theory Comput. 8, 2790-2795 (2012)

Definition at line 56 of file gwbse.h.

Constructor & Destructor Documentation

GWBSE()

votca::xtp::GWBSE::GWBSE ( Orbitals & orbitals )

inline

Definition at line 58 of file gwbse.h.

Member Function Documentation

addoutput()

void votca::xtp::GWBSE::addoutput

(

tools::Property &

summary

)

Definition at line 422 of file gwbse.cc.

CalculateVXC()

Eigen::MatrixXd votca::xtp::GWBSE::CalculateVXC ( const AOBasis & dftbasis )

private

Definition at line 504 of file gwbse.cc.

CountCoreLevels()

Index votca::xtp::GWBSE::CountCoreLevels ( )

private

Definition at line 46 of file gwbse.cc.

Evaluate()

bool votca::xtp::GWBSE::Evaluate

(

)

Definition at line 544 of file gwbse.cc.

Identify()

std::string votca::xtp::GWBSE::Identify ( )

inline

Definition at line 61 of file gwbse.h.

Initialize()

void votca::xtp::GWBSE::Initialize

(

tools::Property &

options

)

Definition at line 60 of file gwbse.cc.

setLogger()

void votca::xtp::GWBSE::setLogger ( Logger * pLog )

inline

Definition at line 63 of file gwbse.h.

Member Data Documentation

auxbasis_name_

std::string votca::xtp::GWBSE::auxbasis_name_

private

Definition at line 94 of file gwbse.h.

bseopt_

BSE::options votca::xtp::GWBSE::bseopt_

private

Definition at line 86 of file gwbse.h.

dftbasis_name_

std::string votca::xtp::GWBSE::dftbasis_name_

private

Definition at line 95 of file gwbse.h.

do_bse_singlets_

bool votca::xtp::GWBSE::do_bse_singlets_ = false

private

Definition at line 77 of file gwbse.h.

do_bse_triplets_

bool votca::xtp::GWBSE::do_bse_triplets_ = false

private

Definition at line 78 of file gwbse.h.

do_dynamical_screening_bse_

bool votca::xtp::GWBSE::do_dynamical_screening_bse_ = false

private

Definition at line 79 of file gwbse.h.

do_gw_

bool votca::xtp::GWBSE::do_gw_ = false

private

Definition at line 76 of file gwbse.h.

fragments_

std::vector<QMFragment<BSE_Population> > votca::xtp::GWBSE::fragments_

private

Definition at line 97 of file gwbse.h.

functional_

std::string votca::xtp::GWBSE::functional_

private

Definition at line 82 of file gwbse.h.

grid_

std::string votca::xtp::GWBSE::grid_

private

Definition at line 83 of file gwbse.h.

gwopt_

GW::options votca::xtp::GWBSE::gwopt_

private

Definition at line 85 of file gwbse.h.

orbitals_

Orbitals& votca::xtp::GWBSE::orbitals_

private

Definition at line 73 of file gwbse.h.

pLog_

Logger* votca::xtp::GWBSE::pLog_

private

Definition at line 72 of file gwbse.h.

sigma_plot_filename_

std::string votca::xtp::GWBSE::sigma_plot_filename_

private

Definition at line 91 of file gwbse.h.

sigma_plot_spacing_

double votca::xtp::GWBSE::sigma_plot_spacing_

private

Definition at line 90 of file gwbse.h.

sigma_plot_states_

std::string votca::xtp::GWBSE::sigma_plot_states_

private

Definition at line 88 of file gwbse.h.

sigma_plot_steps_

Index votca::xtp::GWBSE::sigma_plot_steps_

private

Definition at line 89 of file gwbse.h.

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

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