votca::xtp::QMRegion Class Reference

#include <qmregion.h>

Inheritance diagram for votca::xtp::QMRegion:

Collaboration diagram for votca::xtp::QMRegion:

Public Member Functions
	QMRegion (Index id, Logger &log, std::string workdir)
	~QMRegion () override=default
void	Initialize (const tools::Property &prop) override
bool	Converged () const override
void	Evaluate (std::vector< std::unique_ptr< Region > > &regions) override
void	WriteToCpt (CheckpointWriter &w) const override
void	ReadFromCpt (CheckpointReader &r) override
void	ApplyQMFieldToPolarSegments (std::vector< PolarSegment > &segments) const
Index	size () const override
void	WritePDB (csg::PDBWriter &writer) const override
std::string	identify () const override
void	push_back (const QMMolecule &mol)
void	Reset () override
double	charge () const override
double	Etotal () const override
Public Member Functions inherited from votca::xtp::Region
	Region (Index id, Logger &log)
virtual	~Region ()=default
bool	Successful () const
std::string	ErrorMsg () const
void	AddResults (tools::Property &prop) const
Index	getId () const

Protected Member Functions
void	AppendResult (tools::Property &prop) const override
double	InteractwithQMRegion (const QMRegion &region) override
double	InteractwithPolarRegion (const PolarRegion &region) override
double	InteractwithStaticRegion (const StaticRegion &region) override
Protected Member Functions inherited from votca::xtp::Region
std::vector< double >	ApplyInfluenceOfOtherRegions (std::vector< std::unique_ptr< Region > > &regions)

Private Member Functions
void	AddNucleiFields (std::vector< PolarSegment > &segments, const StaticSegment &seg) const

Private Attributes
Index	size_ = 0
Orbitals	orb_
QMState	initstate_
std::string	workdir_ = ""
std::unique_ptr< QMPackage >	qmpackage_ = nullptr
std::string	grid_accuracy_for_ext_interaction_ = "medium"
hist< double >	E_hist_
hist< Eigen::MatrixXd >	Dmat_hist_
double	DeltaD_ = 5e-5
double	DeltaE_ = 5e-5
double	DeltaDmax_ = 5e-5
bool	do_gwbse_ = false
bool	do_localize_ = false
bool	do_dft_in_dft_ = false
tools::Property	dftoptions_
tools::Property	gwbseoptions_
tools::Property	localize_options_
StateTracker	statetracker_

Additional Inherited Members
Protected Attributes inherited from votca::xtp::Region
bool	info_ = true
std::string	errormsg_ = ""
Index	id_ = -1
Logger &	log_

Detailed Description

Definition at line 43 of file qmregion.h.

Constructor & Destructor Documentation

QMRegion()

votca::xtp::QMRegion::QMRegion ( Index id, Logger & log, std::string workdir )

inline

Definition at line 46 of file qmregion.h.

~QMRegion()

votca::xtp::QMRegion::~QMRegion ( )

overridedefault

Member Function Documentation

AddNucleiFields()

void votca::xtp::QMRegion::AddNucleiFields ( std::vector< PolarSegment > & segments, const StaticSegment & seg ) const

private

Definition at line 368 of file qmregion.cc.

AppendResult()

void votca::xtp::QMRegion::AppendResult ( tools::Property & prop ) const

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 326 of file qmregion.cc.

ApplyQMFieldToPolarSegments()

void votca::xtp::QMRegion::ApplyQMFieldToPolarSegments

(

std::vector< PolarSegment > &

segments

)

const

Definition at line 377 of file qmregion.cc.

charge()

double votca::xtp::QMRegion::charge ( ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 294 of file qmregion.cc.

Converged()

bool votca::xtp::QMRegion::Converged ( ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 95 of file qmregion.cc.

Etotal()

double votca::xtp::QMRegion::Etotal ( ) const

inlineoverridevirtual

Implements votca::xtp::Region.

Definition at line 73 of file qmregion.h.

Evaluate()

void votca::xtp::QMRegion::Evaluate ( std::vector< std::unique_ptr< Region > > & regions )

overridevirtual

Implements votca::xtp::Region.

Definition at line 117 of file qmregion.cc.

identify()

std::string votca::xtp::QMRegion::identify ( ) const

inlineoverridevirtual

Implements votca::xtp::Region.

Definition at line 66 of file qmregion.h.

Initialize()

void votca::xtp::QMRegion::Initialize ( const tools::Property & prop )

overridevirtual

Implements votca::xtp::Region.

Definition at line 36 of file qmregion.cc.

InteractwithPolarRegion()

double votca::xtp::QMRegion::InteractwithPolarRegion ( const PolarRegion & region )

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 355 of file qmregion.cc.

InteractwithQMRegion()

double votca::xtp::QMRegion::InteractwithQMRegion ( const QMRegion & region )

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 350 of file qmregion.cc.

InteractwithStaticRegion()

double votca::xtp::QMRegion::InteractwithStaticRegion ( const StaticRegion & region )

overrideprotectedvirtual

Implements votca::xtp::Region.

Definition at line 359 of file qmregion.cc.

push_back()

void votca::xtp::QMRegion::push_back

(

const QMMolecule &

mol

)

Definition at line 285 of file qmregion.cc.

ReadFromCpt()

void votca::xtp::QMRegion::ReadFromCpt ( CheckpointReader & r )

overridevirtual

Implements votca::xtp::Region.

Definition at line 441 of file qmregion.cc.

Reset()

void votca::xtp::QMRegion::Reset ( )

overridevirtual

Implements votca::xtp::Region.

Definition at line 334 of file qmregion.cc.

size()

Index votca::xtp::QMRegion::size ( ) const

inlineoverridevirtual

Implements votca::xtp::Region.

Definition at line 62 of file qmregion.h.

WritePDB()

void votca::xtp::QMRegion::WritePDB ( csg::PDBWriter & writer ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 364 of file qmregion.cc.

WriteToCpt()

void votca::xtp::QMRegion::WriteToCpt ( CheckpointWriter & w ) const

overridevirtual

Implements votca::xtp::Region.

Definition at line 419 of file qmregion.cc.

Member Data Documentation

DeltaD_

double votca::xtp::QMRegion::DeltaD_ = 5e-5

private

Definition at line 98 of file qmregion.h.

DeltaDmax_

double votca::xtp::QMRegion::DeltaDmax_ = 5e-5

private

Definition at line 100 of file qmregion.h.

DeltaE_

double votca::xtp::QMRegion::DeltaE_ = 5e-5

private

Definition at line 99 of file qmregion.h.

dftoptions_

tools::Property votca::xtp::QMRegion::dftoptions_

private

Definition at line 106 of file qmregion.h.

Dmat_hist_

hist<Eigen::MatrixXd> votca::xtp::QMRegion::Dmat_hist_

private

Definition at line 95 of file qmregion.h.

do_dft_in_dft_

bool votca::xtp::QMRegion::do_dft_in_dft_ = false

private

Definition at line 104 of file qmregion.h.

do_gwbse_

bool votca::xtp::QMRegion::do_gwbse_ = false

private

Definition at line 102 of file qmregion.h.

do_localize_

bool votca::xtp::QMRegion::do_localize_ = false

private

Definition at line 103 of file qmregion.h.

E_hist_

hist<double> votca::xtp::QMRegion::E_hist_

private

Definition at line 94 of file qmregion.h.

grid_accuracy_for_ext_interaction_

std::string votca::xtp::QMRegion::grid_accuracy_for_ext_interaction_ = "medium"

private

Definition at line 92 of file qmregion.h.

gwbseoptions_

tools::Property votca::xtp::QMRegion::gwbseoptions_

private

Definition at line 107 of file qmregion.h.

initstate_

QMState votca::xtp::QMRegion::initstate_

private

Definition at line 88 of file qmregion.h.

localize_options_

tools::Property votca::xtp::QMRegion::localize_options_

private

Definition at line 108 of file qmregion.h.

orb_

Orbitals votca::xtp::QMRegion::orb_

private

Definition at line 86 of file qmregion.h.

qmpackage_

std::unique_ptr<QMPackage> votca::xtp::QMRegion::qmpackage_ = nullptr

private

Definition at line 90 of file qmregion.h.

size_

Index votca::xtp::QMRegion::size_ = 0

private

Definition at line 85 of file qmregion.h.

statetracker_

StateTracker votca::xtp::QMRegion::statetracker_

private

Definition at line 110 of file qmregion.h.

workdir_

std::string votca::xtp::QMRegion::workdir_ = ""

private

Definition at line 89 of file qmregion.h.

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

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