#include <polarregion.h>

Inheritance diagram for votca::xtp::PolarRegion:

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Collaboration diagram for votca::xtp::PolarRegion:

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Public Member Functions
	PolarRegion (Index id, Logger &log)

std::string	identify () const override

void	Initialize (const tools::Property &prop) override

bool	Converged () const override

void	Evaluate (std::vector< std::unique_ptr< Region > > &regions) override

void	Reset () override

double	Etotal () const override

void	WriteToCpt (CheckpointWriter &w) const override

void	ReadFromCpt (CheckpointReader &r) override

Public Member Functions inherited from votca::xtp::MMRegion< PolarSegment >
	MMRegion (Index id, Logger &log)

void	WriteToCpt (CheckpointWriter &w) const override

void	ReadFromCpt (CheckpointReader &r) override

Index	size () const override

void	Initialize (const tools::Property &prop) override=0

bool	Converged () const override=0

void	Evaluate (std::vector< std::unique_ptr< Region > > &regions) override=0

std::string	identify () const override=0

const PolarSegment &	operator[] (Index index) const

PolarSegment &	operator[] (Index index)

std::vector< PolarSegment >::iterator	begin ()

std::vector< PolarSegment >::const_iterator	begin () const

std::vector< PolarSegment >::iterator	end ()

std::vector< PolarSegment >::const_iterator	end () const

double	Etotal () const override=0

void	Reset () override=0

double	charge () const override

void	WritePDB (csg::PDBWriter &writer) const override

void	push_back (const PolarSegment &seg)

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

void	AppendResult (tools::Property &prop) const override=0

double	InteractwithQMRegion (const QMRegion &region) override=0

double	InteractwithPolarRegion (const PolarRegion &region) override=0

double	InteractwithStaticRegion (const StaticRegion &region) override=0

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	CalcInducedDipoles ()

double	StaticInteraction ()

void	PolarInteraction_scf ()

double	PolarEnergy_extern () const

eeInteractor::E_terms	PolarEnergy () const

Index	CalcPolDoF () const

Eigen::VectorXd	CalcInducedDipoleInsideSegments () const

Eigen::VectorXd	ReadInducedDipolesFromLastIteration () const

Eigen::VectorXd	CalcInducedDipolesViaPCG (const Eigen::VectorXd &initial_guess)

void	WriteInducedDipolesToSegments (const Eigen::VectorXd &x)

Private Attributes
hist< Energy_terms >	E_hist_

double	deltaE_ = 1e-5

double	deltaD_ = 1e-5

Index	max_iter_ = 100

double	exp_damp_ = 0.39

Additional Inherited Members
Public Types inherited from votca::xtp::MMRegion< PolarSegment >
using	SegmentType = PolarSegment

using	iterator = typename std::vector< PolarSegment >::iterator

Protected Attributes inherited from votca::xtp::MMRegion< PolarSegment >
std::vector< PolarSegment >	segments_

Protected Attributes inherited from votca::xtp::Region
bool	info_ = true

std::string	errormsg_ = ""

Index	id_ = -1

Logger &	log_

Detailed Description

Definition at line 44 of file polarregion.h.

Constructor & Destructor Documentation

◆ PolarRegion()

votca::xtp::PolarRegion::PolarRegion	(	Index	id,
		Logger &	log
	)

inline

Definition at line 46 of file polarregion.h.

Member Function Documentation

◆ AppendResult()

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

overrideprotectedvirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 128 of file polarregion.cc.

◆ CalcInducedDipoleInsideSegments()

Eigen::VectorXd votca::xtp::PolarRegion::CalcInducedDipoleInsideSegments ( ) const

private

Definition at line 143 of file polarregion.cc.

◆ CalcInducedDipoles()

void votca::xtp::PolarRegion::CalcInducedDipoles ( )

private

◆ CalcInducedDipolesViaPCG()

Eigen::VectorXd votca::xtp::PolarRegion::CalcInducedDipolesViaPCG ( const Eigen::VectorXd & initial_guess )

private

Definition at line 181 of file polarregion.cc.

◆ CalcPolDoF()

Index votca::xtp::PolarRegion::CalcPolDoF ( ) const

private

Definition at line 135 of file polarregion.cc.

◆ Converged()

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

overridevirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 41 of file polarregion.cc.

◆ Etotal()

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

inlineoverridevirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 58 of file polarregion.h.

◆ Evaluate()

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

overridevirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 218 of file polarregion.cc.

◆ identify()

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

inlineoverridevirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 48 of file polarregion.h.

◆ Initialize()

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

overridevirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 34 of file polarregion.cc.

◆ InteractwithPolarRegion()

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

overrideprotectedvirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 308 of file polarregion.cc.

◆ InteractwithQMRegion()

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

overrideprotectedvirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 303 of file polarregion.cc.

◆ InteractwithStaticRegion()

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

overrideprotectedvirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 334 of file polarregion.cc.

◆ PolarEnergy()

eeInteractor::E_terms votca::xtp::PolarRegion::PolarEnergy ( ) const

private

Definition at line 79 of file polarregion.cc.

◆ PolarEnergy_extern()

double votca::xtp::PolarRegion::PolarEnergy_extern ( ) const

private

Definition at line 109 of file polarregion.cc.

◆ PolarInteraction_scf()

void votca::xtp::PolarRegion::PolarInteraction_scf ( )

private

◆ ReadFromCpt()

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

overridevirtual

Reimplemented from votca::xtp::MMRegion< PolarSegment >.

Definition at line 356 of file polarregion.cc.

◆ ReadInducedDipolesFromLastIteration()

Eigen::VectorXd votca::xtp::PolarRegion::ReadInducedDipolesFromLastIteration ( ) const

private

Definition at line 157 of file polarregion.cc.

◆ Reset()

void votca::xtp::PolarRegion::Reset ( )

overridevirtual

Implements votca::xtp::MMRegion< PolarSegment >.

Definition at line 120 of file polarregion.cc.

◆ StaticInteraction()

double votca::xtp::PolarRegion::StaticInteraction ( )

private

Definition at line 59 of file polarregion.cc.

◆ WriteInducedDipolesToSegments()

void votca::xtp::PolarRegion::WriteInducedDipolesToSegments ( const Eigen::VectorXd & x )

private

Definition at line 171 of file polarregion.cc.

◆ WriteToCpt()

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

overridevirtual

Reimplemented from votca::xtp::MMRegion< PolarSegment >.

Definition at line 352 of file polarregion.cc.

Member Data Documentation

◆ deltaD_

double votca::xtp::PolarRegion::deltaD_ = 1e-5

private

Definition at line 88 of file polarregion.h.

◆ deltaE_

double votca::xtp::PolarRegion::deltaE_ = 1e-5

private

Definition at line 87 of file polarregion.h.

◆ E_hist_

hist<Energy_terms> votca::xtp::PolarRegion::E_hist_

private

Definition at line 86 of file polarregion.h.

◆ exp_damp_

double votca::xtp::PolarRegion::exp_damp_ = 0.39

private

Definition at line 90 of file polarregion.h.

◆ max_iter_

Index votca::xtp::PolarRegion::max_iter_ = 100

private

Definition at line 89 of file polarregion.h.

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

xtp/include/votca/xtp/polarregion.h
xtp/src/libxtp/polarregion.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PolarRegion()

Member Function Documentation

◆ AppendResult()

◆ CalcInducedDipoleInsideSegments()

◆ CalcInducedDipoles()

◆ CalcInducedDipolesViaPCG()

◆ CalcPolDoF()

◆ Converged()

◆ Etotal()

◆ Evaluate()

◆ identify()

◆ Initialize()

◆ InteractwithPolarRegion()

◆ InteractwithQMRegion()

◆ InteractwithStaticRegion()

◆ PolarEnergy()

◆ PolarEnergy_extern()

◆ PolarInteraction_scf()

◆ ReadFromCpt()

◆ ReadInducedDipolesFromLastIteration()

◆ Reset()

◆ StaticInteraction()

◆ WriteInducedDipolesToSegments()

◆ WriteToCpt()

Member Data Documentation

◆ deltaD_

◆ deltaE_

◆ E_hist_

◆ exp_damp_

◆ max_iter_