votca 2024-dev
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Public Member Functions | Protected Member Functions | Private Member Functions | Private Attributes | List of all members
votca::xtp::QMRegion Class Reference

#include <qmregion.h>

Inheritance diagram for votca::xtp::QMRegion:
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Collaboration diagram for votca::xtp::QMRegion:
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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
 
virtual void WriteToCpt (CheckpointWriter &w) const =0
 
virtual void ReadFromCpt (CheckpointReader &r)=0
 
virtual void Initialize (const tools::Property &prop)=0
 
virtual bool Converged () const =0
 
virtual void Evaluate (std::vector< std::unique_ptr< Region > > &regions)=0
 
virtual Index size () const =0
 
virtual std::string identify () const =0
 
virtual void WritePDB (csg::PDBWriter &writer) const =0
 
virtual void Reset ()=0
 
virtual double charge () const =0
 
bool Successful () const
 
std::string ErrorMsg () const
 
void AddResults (tools::Property &prop) const
 
Index getId () const
 
virtual double Etotal () const =0
 

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)
 
virtual void AppendResult (tools::Property &prop) const =0
 
virtual double InteractwithQMRegion (const QMRegion &region)=0
 
virtual double InteractwithPolarRegion (const PolarRegion &region)=0
 
virtual double InteractwithStaticRegion (const StaticRegion &region)=0
 

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.

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