votca::xtp::PolarRegion Class Reference

#include <polarregion.h>

Inheritance diagram for votca::xtp::PolarRegion:

Collaboration diagram for votca::xtp::PolarRegion:

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
bool	hasChargeResponse () const
double	CRWidth () const
bool	CRTholeDipoles () 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)
void	SetupChargeResponseSites ()
void	LogAndStoreEnergies (Energy_terms e_contrib)

Private Attributes
hist< Energy_terms >	E_hist_
double	deltaE_ = 1e-5
double	deltaD_ = 1e-5
Index	max_iter_ = 100
double	exp_damp_ = 0.39
double	cr_width_ = 0.7 * tools::conv::ang2bohr
bool	cr_thole_dipoles_ = false

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 48 of file polarregion.h.

Constructor & Destructor Documentation

PolarRegion()

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

inline

Definition at line 50 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 177 of file polarregion.cc.

CalcInducedDipoleInsideSegments()

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

private

Definition at line 192 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 230 of file polarregion.cc.

CalcPolDoF()

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

private

Definition at line 184 of file polarregion.cc.

Converged()

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

overridevirtual

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

Definition at line 90 of file polarregion.cc.

CRTholeDipoles()

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

inline

Definition at line 71 of file polarregion.h.

CRWidth()

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

inline

Definition at line 70 of file polarregion.h.

Etotal()

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

inlineoverridevirtual

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

Definition at line 62 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 267 of file polarregion.cc.

ExpDamp()

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

inline

Definition at line 66 of file polarregion.h.

hasChargeResponse()

bool votca::xtp::PolarRegion::hasChargeResponse

(

)

const

Definition at line 62 of file polarregion.cc.

identify()

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

inlineoverridevirtual

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

Definition at line 52 of file polarregion.h.

Initialize()

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

overridevirtual

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

Definition at line 40 of file polarregion.cc.

InteractwithEwaldRegion()

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

overrideprotectedvirtual

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

Definition at line 446 of file polarregion.cc.

InteractwithPolarRegion()

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

overrideprotectedvirtual

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

Definition at line 385 of file polarregion.cc.

InteractwithQMRegion()

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

overrideprotectedvirtual

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

Definition at line 380 of file polarregion.cc.

InteractwithStaticRegion()

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

overrideprotectedvirtual

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

Definition at line 411 of file polarregion.cc.

LogAndStoreEnergies()

void votca::xtp::PolarRegion::LogAndStoreEnergies ( Energy_terms e_contrib )

private

Definition at line 342 of file polarregion.cc.

PolarEnergy()

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

private

Definition at line 128 of file polarregion.cc.

PolarEnergy_extern()

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

private

Definition at line 158 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 435 of file polarregion.cc.

ReadInducedDipolesFromLastIteration()

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

private

Definition at line 206 of file polarregion.cc.

Reset()

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

overridevirtual

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

Definition at line 169 of file polarregion.cc.

SetupChargeResponseSites()

void votca::xtp::PolarRegion::SetupChargeResponseSites ( )

private

Definition at line 68 of file polarregion.cc.

StaticInteraction()

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

private

Definition at line 108 of file polarregion.cc.

WriteInducedDipolesToSegments()

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

private

Definition at line 220 of file polarregion.cc.

WriteToCpt()

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

overridevirtual

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

Definition at line 429 of file polarregion.cc.

Member Data Documentation

cr_thole_dipoles_

bool votca::xtp::PolarRegion::cr_thole_dipoles_ = false

private

Definition at line 107 of file polarregion.h.

cr_width_

double votca::xtp::PolarRegion::cr_width_ = 0.7 * tools::conv::ang2bohr

private

Definition at line 106 of file polarregion.h.

deltaD_

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

private

Definition at line 102 of file polarregion.h.

deltaE_

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

private

Definition at line 101 of file polarregion.h.

E_hist_

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

private

Definition at line 100 of file polarregion.h.

exp_damp_

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

private

Definition at line 104 of file polarregion.h.

max_iter_

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

private

Definition at line 103 of file polarregion.h.

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

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