votca::xtp::PolarSite Class Reference

Class to represent Atom/Site in electrostatic+polarization. More...

#include <polarsite.h>

Inheritance diagram for votca::xtp::PolarSite:

Collaboration diagram for votca::xtp::PolarSite:

Classes
struct	data

Public Member Functions
void	WriteData (StaticSite::data &d) const =delete
void	ReadData (StaticSite::data &d)=delete
	PolarSite (Index id, std::string element, Eigen::Vector3d pos)
	PolarSite (Index id, std::string element)
	~PolarSite () final=default
void	setpolarization (const Eigen::Matrix3d &pol) final
Eigen::Matrix3d	getpolarization () const
const Eigen::Matrix3d &	getPInv () const
Eigen::Vector3d	getDipole () const final
double	getSqrtInvEigenDamp () const
void	Rotate (const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos) final
const Eigen::Vector3d &	V () const
Eigen::Vector3d &	V ()
const Eigen::Vector3d &	V_noE () const
Eigen::Vector3d &	V_noE ()
void	Reset ()
double	deltaQ_V_ext () const
double	InternalEnergy () const
const Eigen::Vector3d &	Induced_Dipole () const
void	setInduced_Dipole (const Eigen::Vector3d &induced_dipole)
	PolarSite (const data &d)
double	DipoleChange () const
void	WriteData (data &d) const
void	ReadData (const data &d)
std::string	identify () const final
Public Member Functions inherited from votca::xtp::StaticSite
	StaticSite (Index id, std::string element, Eigen::Vector3d pos)
	StaticSite (Index id, std::string element)
	StaticSite (const data &d)
	StaticSite (const QMAtom &atom, double charge)
virtual	~StaticSite ()=default
Index	getId () const
Index	getRank () const
const std::string &	getElement () const
const Eigen::Vector3d &	getPos () const
void	setMultipole (const Vector9d &multipole, Index rank)
void	setCharge (double q)
void	setPos (const Eigen::Vector3d &position)
void	Translate (const Eigen::VectorXd &shift)
double	getCharge () const
const Vector9d &	Q () const
Eigen::Matrix3d	CalculateCartesianMultipole () const
std::string	WriteMpsLine (std::string unit="bohr") const
void	WriteData (data &d) const
void	ReadData (const data &d)

Static Public Member Functions
static void	SetupCptTable (CptTable &table)
Static Public Member Functions inherited from votca::xtp::StaticSite
static Eigen::VectorXd	CalculateSphericalMultipole (const Eigen::Matrix3d &quad_cart)
static void	SetupCptTable (CptTable &table)

Private Member Functions
std::string	writepolarization () const final

Private Attributes
Eigen::Vector3d	V_ = Eigen::Vector3d::Zero()
Eigen::Vector3d	V_noE_ = Eigen::Vector3d::Zero()
Eigen::Vector3d	induced_dipole_ = Eigen::Vector3d::Zero()
Eigen::Matrix3d	pinv_ = Eigen::Matrix3d::Zero()
double	eigendamp_invsqrt_ = 0.0

Friends
std::ostream &	operator<< (std::ostream &out, const PolarSite &site)

Additional Inherited Members
Protected Member Functions inherited from votca::xtp::StaticSite
	StaticSite ()=default
Protected Attributes inherited from votca::xtp::StaticSite
Index	id_ = -1
std::string	element_ = ""
Eigen::Vector3d	pos_ = Eigen::Vector3d::Zero()
Index	rank_ = 0
Vector9d	Q_ = Vector9d::Zero()

Detailed Description

Class to represent Atom/Site in electrostatic+polarization.

The units are atomic units, e.g. Bohr, Hartree.

Definition at line 36 of file polarsite.h.

Constructor & Destructor Documentation

PolarSite() [1/3]

votca::xtp::PolarSite::PolarSite	(	Index	id,
		std::string	element,
		Eigen::Vector3d	pos )

Definition at line 39 of file polarsite.cc.

PolarSite() [2/3]

votca::xtp::PolarSite::PolarSite ( Index id, std::string element )

inline

Definition at line 45 of file polarsite.h.

~PolarSite()

votca::xtp::PolarSite::~PolarSite ( )

finaldefault

PolarSite() [3/3]

votca::xtp::PolarSite::PolarSite

(

const data &

d

)

Definition at line 52 of file polarsite.cc.

Member Function Documentation

deltaQ_V_ext()

double votca::xtp::PolarSite::deltaQ_V_ext ( ) const

inline

Definition at line 79 of file polarsite.h.

DipoleChange()

double votca::xtp::PolarSite::DipoleChange

(

)

const

getDipole()

Eigen::Vector3d votca::xtp::PolarSite::getDipole ( ) const

finalvirtual

Reimplemented from votca::xtp::StaticSite.

Definition at line 54 of file polarsite.cc.

getPInv()

const Eigen::Matrix3d & votca::xtp::PolarSite::getPInv ( ) const

inline

Definition at line 54 of file polarsite.h.

getpolarization()

Eigen::Matrix3d votca::xtp::PolarSite::getpolarization ( ) const

inline

Definition at line 52 of file polarsite.h.

getSqrtInvEigenDamp()

double votca::xtp::PolarSite::getSqrtInvEigenDamp ( ) const

inline

Definition at line 59 of file polarsite.h.

identify()

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

inlinefinalvirtual

Reimplemented from votca::xtp::StaticSite.

Definition at line 137 of file polarsite.h.

Induced_Dipole()

const Eigen::Vector3d & votca::xtp::PolarSite::Induced_Dipole ( ) const

inline

Definition at line 85 of file polarsite.h.

InternalEnergy()

double votca::xtp::PolarSite::InternalEnergy ( ) const

inline

Definition at line 81 of file polarsite.h.

ReadData() [1/2]

void votca::xtp::PolarSite::ReadData

(

const data &

d

)

Definition at line 155 of file polarsite.cc.

ReadData() [2/2]

void votca::xtp::PolarSite::ReadData ( StaticSite::data & d )

delete

Reset()

void votca::xtp::PolarSite::Reset ( )

inline

Definition at line 74 of file polarsite.h.

Rotate()

void votca::xtp::PolarSite::Rotate ( const Eigen::Matrix3d & R, const Eigen::Vector3d & ref_pos )

inlinefinalvirtual

Reimplemented from votca::xtp::StaticSite.

Definition at line 61 of file polarsite.h.

setInduced_Dipole()

void votca::xtp::PolarSite::setInduced_Dipole ( const Eigen::Vector3d & induced_dipole )

inline

Definition at line 86 of file polarsite.h.

setpolarization()

void votca::xtp::PolarSite::setpolarization ( const Eigen::Matrix3d & pol )

finalvirtual

Reimplemented from votca::xtp::StaticSite.

Definition at line 58 of file polarsite.cc.

SetupCptTable()

void votca::xtp::PolarSite::SetupCptTable ( CptTable & table )

static

Definition at line 75 of file polarsite.cc.

V() [1/2]

Eigen::Vector3d & votca::xtp::PolarSite::V ( )

inline

Definition at line 68 of file polarsite.h.

V() [2/2]

const Eigen::Vector3d & votca::xtp::PolarSite::V ( ) const

inline

Definition at line 66 of file polarsite.h.

V_noE() [1/2]

Eigen::Vector3d & votca::xtp::PolarSite::V_noE ( )

inline

Definition at line 72 of file polarsite.h.

V_noE() [2/2]

const Eigen::Vector3d & votca::xtp::PolarSite::V_noE ( ) const

inline

Definition at line 70 of file polarsite.h.

WriteData() [1/2]

void votca::xtp::PolarSite::WriteData

(

data &

d

)

const

Definition at line 115 of file polarsite.cc.

WriteData() [2/2]

void votca::xtp::PolarSite::WriteData ( StaticSite::data & d ) const

delete

writepolarization()

std::string votca::xtp::PolarSite::writepolarization ( ) const

finalprivatevirtual

Reimplemented from votca::xtp::StaticSite.

Definition at line 66 of file polarsite.cc.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & out, const PolarSite & site )

friend

Definition at line 139 of file polarsite.h.

Member Data Documentation

eigendamp_invsqrt_

double votca::xtp::PolarSite::eigendamp_invsqrt_ = 0.0

private

Definition at line 160 of file polarsite.h.

induced_dipole_

Eigen::Vector3d votca::xtp::PolarSite::induced_dipole_ = Eigen::Vector3d::Zero()

private

Definition at line 158 of file polarsite.h.

pinv_

Eigen::Matrix3d votca::xtp::PolarSite::pinv_ = Eigen::Matrix3d::Zero()

private

Definition at line 159 of file polarsite.h.

V_

Eigen::Vector3d votca::xtp::PolarSite::V_ = Eigen::Vector3d::Zero()

private

Definition at line 152 of file polarsite.h.

V_noE_

Eigen::Vector3d votca::xtp::PolarSite::V_noE_ = Eigen::Vector3d::Zero()

private

Definition at line 156 of file polarsite.h.

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

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