votca::xtp::GWBSEEngine Class Reference

Electronic Excitations via Density-Functional Theory. More...

#include <gwbseengine.h>

Collaboration diagram for votca::xtp::GWBSEEngine:

Public Member Functions
std::string	Identify ()
void	Initialize (tools::Property &options, std::string archive_filename)
void	ExcitationEnergies (Orbitals &orbitals)
void	setLog (Logger *pLog)
void	setQMPackage (QMPackage *qmpackage)
std::string	GetDFTLog () const
void	setLoggerFile (std::string logger_file)
const tools::Property &	ReportSummary () const

Private Member Functions
void	WriteLoggerToFile (Logger *pLog)

Private Attributes
QMPackage *	qmpackage_
Logger *	pLog_
bool	do_guess_ = false
bool	do_dft_input_ = false
bool	do_dft_run_ = false
bool	do_dft_parse_ = false
bool	do_gwbse_ = false
bool	do_localize_ = false
bool	do_dft_in_dft_ = false
std::string	MO_file_
std::string	dftlog_file_
std::string	logger_file_
std::string	archive_file_
std::string	guess_archiveA_
std::string	guess_archiveB_
tools::Property	gwbse_options_
tools::Property	localize_options_
tools::Property	dft_in_dft_options_
tools::Property	summary_

Detailed Description

Electronic Excitations via Density-Functional Theory.

Evaluates electronic ground state in molecular systems based on density functional theory with Gaussian Orbitals.

Definition at line 43 of file gwbseengine.h.

Member Function Documentation

ExcitationEnergies()

void votca::xtp::GWBSEEngine::ExcitationEnergies

(

Orbitals &

orbitals

)

Definition at line 91 of file gwbseengine.cc.

GetDFTLog()

std::string votca::xtp::GWBSEEngine::GetDFTLog ( ) const

inline

Definition at line 54 of file gwbseengine.h.

Identify()

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

inline

Definition at line 45 of file gwbseengine.h.

Initialize()

void votca::xtp::GWBSEEngine::Initialize	(	tools::Property &	options,
		std::string	archive_filename )

Definition at line 40 of file gwbseengine.cc.

ReportSummary()

const tools::Property & votca::xtp::GWBSEEngine::ReportSummary ( ) const

inline

Definition at line 58 of file gwbseengine.h.

setLog()

void votca::xtp::GWBSEEngine::setLog ( Logger * pLog )

inline

Definition at line 50 of file gwbseengine.h.

setLoggerFile()

void votca::xtp::GWBSEEngine::setLoggerFile ( std::string logger_file )

inline

Definition at line 56 of file gwbseengine.h.

setQMPackage()

void votca::xtp::GWBSEEngine::setQMPackage ( QMPackage * qmpackage )

inline

Definition at line 52 of file gwbseengine.h.

WriteLoggerToFile()

void votca::xtp::GWBSEEngine::WriteLoggerToFile ( Logger * pLog )

private

Definition at line 229 of file gwbseengine.cc.

Member Data Documentation

archive_file_

std::string votca::xtp::GWBSEEngine::archive_file_

private

Definition at line 79 of file gwbseengine.h.

dft_in_dft_options_

tools::Property votca::xtp::GWBSEEngine::dft_in_dft_options_

private

Definition at line 86 of file gwbseengine.h.

dftlog_file_

std::string votca::xtp::GWBSEEngine::dftlog_file_

private

Definition at line 76 of file gwbseengine.h.

do_dft_in_dft_

bool votca::xtp::GWBSEEngine::do_dft_in_dft_ = false

private

Definition at line 72 of file gwbseengine.h.

do_dft_input_

bool votca::xtp::GWBSEEngine::do_dft_input_ = false

private

Definition at line 67 of file gwbseengine.h.

do_dft_parse_

bool votca::xtp::GWBSEEngine::do_dft_parse_ = false

private

Definition at line 69 of file gwbseengine.h.

do_dft_run_

bool votca::xtp::GWBSEEngine::do_dft_run_ = false

private

Definition at line 68 of file gwbseengine.h.

do_guess_

bool votca::xtp::GWBSEEngine::do_guess_ = false

private

Definition at line 66 of file gwbseengine.h.

do_gwbse_

bool votca::xtp::GWBSEEngine::do_gwbse_ = false

private

Definition at line 70 of file gwbseengine.h.

do_localize_

bool votca::xtp::GWBSEEngine::do_localize_ = false

private

Definition at line 71 of file gwbseengine.h.

guess_archiveA_

std::string votca::xtp::GWBSEEngine::guess_archiveA_

private

Definition at line 80 of file gwbseengine.h.

guess_archiveB_

std::string votca::xtp::GWBSEEngine::guess_archiveB_

private

Definition at line 81 of file gwbseengine.h.

gwbse_options_

tools::Property votca::xtp::GWBSEEngine::gwbse_options_

private

Definition at line 84 of file gwbseengine.h.

localize_options_

tools::Property votca::xtp::GWBSEEngine::localize_options_

private

Definition at line 85 of file gwbseengine.h.

logger_file_

std::string votca::xtp::GWBSEEngine::logger_file_

private

Definition at line 78 of file gwbseengine.h.

MO_file_

std::string votca::xtp::GWBSEEngine::MO_file_

private

Definition at line 75 of file gwbseengine.h.

pLog_

Logger* votca::xtp::GWBSEEngine::pLog_

private

Definition at line 63 of file gwbseengine.h.

qmpackage_

QMPackage* votca::xtp::GWBSEEngine::qmpackage_

private

Definition at line 61 of file gwbseengine.h.

summary_

tools::Property votca::xtp::GWBSEEngine::summary_

private

Definition at line 87 of file gwbseengine.h.

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

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