#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
double	ExpDamp () const
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)
Index	size () const override
const PolarSegment &	operator[] (Index index) const
std::vector< PolarSegment >::iterator	begin ()
std::vector< PolarSegment >::iterator	end ()
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
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
double	InteractwithEwaldRegion (const EwaldRegion &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	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
using	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 45 of file polarregion.h.

Constructor & Destructor Documentation

◆ PolarRegion()

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

inline

Definition at line 47 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 131 of file polarregion.cc.

◆ CalcInducedDipoleInsideSegments()

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

private

Definition at line 146 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 184 of file polarregion.cc.

◆ CalcPolDoF()

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

private

Definition at line 138 of file polarregion.cc.

◆ Converged()

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

overridevirtual

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

Definition at line 44 of file polarregion.cc.

◆ Etotal()

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

inlineoverridevirtual

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

Definition at line 59 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 221 of file polarregion.cc.

◆ ExpDamp()

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

inline

Definition at line 63 of file polarregion.h.

◆ identify()

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

inlineoverridevirtual

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

Definition at line 49 of file polarregion.h.

◆ Initialize()

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

overridevirtual

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

Definition at line 37 of file polarregion.cc.

◆ InteractwithEwaldRegion()

double votca::xtp::PolarRegion::InteractwithEwaldRegion ( const EwaldRegion & region )

overrideprotectedvirtual

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

Definition at line 363 of file polarregion.cc.

◆ InteractwithPolarRegion()

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

overrideprotectedvirtual

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

Definition at line 311 of file polarregion.cc.

◆ InteractwithQMRegion()

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

overrideprotectedvirtual

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

Definition at line 306 of file polarregion.cc.

◆ InteractwithStaticRegion()

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

overrideprotectedvirtual

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

Definition at line 337 of file polarregion.cc.

◆ PolarEnergy()

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

private

Definition at line 82 of file polarregion.cc.

◆ PolarEnergy_extern()

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

private

Definition at line 112 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 359 of file polarregion.cc.

◆ ReadInducedDipolesFromLastIteration()

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

private

Definition at line 160 of file polarregion.cc.

◆ Reset()

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

overridevirtual

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

Definition at line 123 of file polarregion.cc.

◆ StaticInteraction()

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

private

Definition at line 62 of file polarregion.cc.

◆ WriteInducedDipolesToSegments()

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

private

Definition at line 174 of file polarregion.cc.

◆ WriteToCpt()

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

overridevirtual

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

Definition at line 355 of file polarregion.cc.

Member Data Documentation

◆ deltaD_

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

private

Definition at line 94 of file polarregion.h.

◆ deltaE_

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

private

Definition at line 93 of file polarregion.h.

◆ E_hist_

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

private

Definition at line 92 of file polarregion.h.

◆ exp_damp_

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

private

Definition at line 96 of file polarregion.h.

◆ max_iter_

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

private

Definition at line 95 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()

◆ ExpDamp()

◆ identify()

◆ Initialize()

◆ InteractwithEwaldRegion()

◆ 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_