#include <segment.h>

Inheritance diagram for votca::xtp::Segment:

Collaboration diagram for votca::xtp::Segment:

[legend]

Public Member Functions
	Segment (std::string name, Index id)

	Segment (CheckpointReader &r)

	~Segment () override=default

void	setU_xX_nN (double dU, QMStateType state)
	UxX - UnN.

void	setU_nX_nN (double dU, QMStateType state)
	UnX - UnN.

void	setU_xN_xX (double dU, QMStateType state)
	UxN - UxX.

const Atom *	getAtom (Index id) const

double	getU_xX_nN (QMStateType state) const

double	getU_nX_nN (QMStateType state) const

double	getU_xN_xX (QMStateType state) const

double	getSiteEnergy (QMStateType state) const

double	getEMpoles (QMStateType state) const

void	setEMpoles (QMStateType state, double energy)

void	AddMoleculeId (Index id)

const std::vector< Index > &	getMoleculeIds () const

double	getApproxSize () const

void	WriteToCpt (CheckpointWriter &w) const override

void	ReadFromCpt (CheckpointReader &r) override

Public Member Functions inherited from votca::xtp::AtomContainer< Atom >
	AtomContainer (std::string type, Index id)

	AtomContainer (CheckpointReader &r)

virtual	~AtomContainer ()=default

const std::string &	getType () const

void	setType (std::string type)

void	clearAtoms ()

Index	getId () const

Index	size () const

void	push_back (const Atom &atom)

void	push_back (Atom &&atom)

const Atom &	at (Index index) const

Atom &	at (Index index)

const Atom &	operator[] (Index index) const

Atom &	operator[] (Index index)

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

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

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

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

const Eigen::Vector3d &	getPos () const

std::pair< Eigen::Vector3d, Eigen::Vector3d >	CalcSpatialMinMax () const

std::vector< std::string >	FindUniqueElements () const

void	Translate (const Eigen::Vector3d &shift)

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

void	calcPos ()

Private Attributes
std::vector< Index >	molecule_ids_ = std::vector<Index>(0)

QMStateCarrierStorage< double >	U_xX_nN_

QMStateCarrierStorage< double >	U_nX_nN_

QMStateCarrierStorage< double >	U_xN_xX_

QMStateCarrierStorage< double >	site_eng_

Friends
std::ostream &	operator<< (std::ostream &out, const Segment &container)

Additional Inherited Members
Public Types inherited from votca::xtp::AtomContainer< Atom >
using	Atom_Type

using	iterator

Protected Attributes inherited from votca::xtp::AtomContainer< Atom >
std::vector< Atom >	atomlist_

std::string	type_

Index	id_

Detailed Description

Definition at line 36 of file segment.h.

Constructor & Destructor Documentation

◆ Segment() [1/2]

votca::xtp::Segment::Segment	(	std::string	name,
		Index	id )

inline

Definition at line 38 of file segment.h.

◆ Segment() [2/2]

votca::xtp::Segment::Segment ( CheckpointReader & r )

inline

Definition at line 41 of file segment.h.

◆ ~Segment()

votca::xtp::Segment::~Segment ( )

overridedefault

Member Function Documentation

◆ AddMoleculeId()

void votca::xtp::Segment::AddMoleculeId ( Index id )

inline

Definition at line 91 of file segment.h.

◆ getApproxSize()

double votca::xtp::Segment::getApproxSize ( ) const

Definition at line 27 of file segment.cc.

◆ getAtom()

const Atom * votca::xtp::Segment::getAtom ( Index id ) const

Definition at line 32 of file segment.cc.

◆ getEMpoles()

double votca::xtp::Segment::getEMpoles ( QMStateType state ) const

inline

Definition at line 83 of file segment.h.

◆ getMoleculeIds()

const std::vector< Index > & votca::xtp::Segment::getMoleculeIds ( ) const

inline

Definition at line 93 of file segment.h.

◆ getSiteEnergy()

double votca::xtp::Segment::getSiteEnergy ( QMStateType state ) const

inline

Definition at line 79 of file segment.h.

◆ getU_nX_nN()

double votca::xtp::Segment::getU_nX_nN ( QMStateType state ) const

inline

Definition at line 71 of file segment.h.

◆ getU_xN_xX()

double votca::xtp::Segment::getU_xN_xX ( QMStateType state ) const

inline

Definition at line 75 of file segment.h.

◆ getU_xX_nN()

double votca::xtp::Segment::getU_xX_nN ( QMStateType state ) const

inline

Definition at line 67 of file segment.h.

◆ ReadFromCpt()

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

overridevirtual

Reimplemented from votca::xtp::AtomContainer< Atom >.

Definition at line 64 of file segment.cc.

◆ setEMpoles()

void votca::xtp::Segment::setEMpoles	(	QMStateType	state,
		double	energy )

inline

Definition at line 87 of file segment.h.

◆ setU_nX_nN()

void votca::xtp::Segment::setU_nX_nN	(	double	dU,
		QMStateType	state )

inline

UnX - UnN.

Definition at line 57 of file segment.h.

◆ setU_xN_xX()

void votca::xtp::Segment::setU_xN_xX	(	double	dU,
		QMStateType	state )

inline

UxN - UxX.

Definition at line 61 of file segment.h.

◆ setU_xX_nN()

void votca::xtp::Segment::setU_xX_nN	(	double	dU,
		QMStateType	state )

inline

UxX - UnN.

Following notation can be observed in: [1. Victor, R. et al. Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors. J. Chem. Theory Comput. 7, 3335–3345 (2011).] Labeling of the following methods follows the following semantics: U - Energy n - neutral geometry N - neutral state x - excited geometry X - excited state

Definition at line 53 of file segment.h.

◆ WriteToCpt()

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

overridevirtual

Reimplemented from votca::xtp::AtomContainer< Atom >.

Definition at line 42 of file segment.cc.

Friends And Related Symbol Documentation

◆ operator<<

std::ostream & operator<<	(	std::ostream &	out,
		const Segment &	container )

friend

Definition at line 101 of file segment.h.

Member Data Documentation

◆ molecule_ids_

std::vector<Index> votca::xtp::Segment::molecule_ids_ = std::vector<Index>(0)

private

Definition at line 111 of file segment.h.

◆ site_eng_

QMStateCarrierStorage<double> votca::xtp::Segment::site_eng_

private

Definition at line 116 of file segment.h.

◆ U_nX_nN_

QMStateCarrierStorage<double> votca::xtp::Segment::U_nX_nN_

private

Definition at line 114 of file segment.h.

◆ U_xN_xX_

QMStateCarrierStorage<double> votca::xtp::Segment::U_xN_xX_

private

Definition at line 115 of file segment.h.

◆ U_xX_nN_

QMStateCarrierStorage<double> votca::xtp::Segment::U_xX_nN_

private

Definition at line 113 of file segment.h.

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

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

Public Member Functions

Private Attributes

Friends

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Segment() [1/2]

◆ Segment() [2/2]

◆ ~Segment()

Member Function Documentation

◆ AddMoleculeId()

◆ getApproxSize()

◆ getAtom()

◆ getEMpoles()

◆ getMoleculeIds()

◆ getSiteEnergy()

◆ getU_nX_nN()

◆ getU_xN_xX()

◆ getU_xX_nN()

◆ ReadFromCpt()

◆ setEMpoles()

◆ setU_nX_nN()

◆ setU_xN_xX()

◆ setU_xX_nN()

◆ WriteToCpt()

Friends And Related Symbol Documentation

◆ operator<<

Member Data Documentation

◆ molecule_ids_

◆ site_eng_

◆ U_nX_nN_

◆ U_xN_xX_

◆ U_xX_nN_