votca::xtp::EInternal Class Reference

#include <einternal.h>

Inheritance diagram for votca::xtp::EInternal:

Collaboration diagram for votca::xtp::EInternal:

Public Member Functions
	EInternal ()=default
	~EInternal ()=default
std::string	Identify () const
	Calculator name.
bool	WriteToStateFile () const
Public Member Functions inherited from votca::xtp::QMCalculator
	QMCalculator ()=default
	~QMCalculator () override=default
std::string	Identify () const override=0
	Calculator name.
std::string	Package () const final
	Package name.
virtual bool	WriteToStateFile () const =0
bool	EvaluateFrame (Topology &top)
void	Initialize (const tools::Property &opt) final
	Initializes a calculator from an XML file with options.
Public Member Functions inherited from votca::tools::Calculator
	Calculator ()=default
virtual	~Calculator ()=default
virtual std::string	Identify () const =0
	Calculator name.
virtual std::string	Package () const =0
	Package name.
virtual void	Initialize (const Property &user_options)=0
	Initializes a calculator from an XML file with options.
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Member Functions
void	ParseOptions (const tools::Property &user_options)
bool	Evaluate (Topology &top)
virtual void	ParseOptions (const tools::Property &opt)=0
virtual bool	Evaluate (Topology &top)=0

Private Member Functions
void	ParseEnergies ()

Private Attributes
std::map< std::string, QMStateCarrierStorage< double > >	seg_U_xX_nN_
std::map< std::string, QMStateCarrierStorage< double > >	seg_U_nX_nN_
std::map< std::string, QMStateCarrierStorage< double > >	seg_U_xN_xX_
std::map< std::string, QMStateCarrierStorage< bool > >	seg_has_state_
std::map< std::string, bool >	has_seg_
std::string	energies_file_

Additional Inherited Members
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 31 of file einternal.h.

Constructor & Destructor Documentation

EInternal()

votca::xtp::EInternal::EInternal ( )

default

~EInternal()

votca::xtp::EInternal::~EInternal ( )

default

Member Function Documentation

Evaluate()

bool votca::xtp::EInternal::Evaluate ( Topology &  top )

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 83 of file einternal.cc.

Identify()

std::string votca::xtp::EInternal::Identify ( ) const

inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns

calculator name

Implements votca::xtp::QMCalculator.

Definition at line 36 of file einternal.h.

ParseEnergies()

void votca::xtp::EInternal::ParseEnergies ( )

private

Definition at line 32 of file einternal.cc.

ParseOptions()

void votca::xtp::EInternal::ParseOptions ( const tools::Property &  user_options )

protectedvirtual

Implements votca::xtp::QMCalculator.

Definition at line 27 of file einternal.cc.

WriteToStateFile()

bool votca::xtp::EInternal::WriteToStateFile ( ) const

inlinevirtual

Implements votca::xtp::QMCalculator.

Definition at line 38 of file einternal.h.

Member Data Documentation

energies_file_

std::string votca::xtp::EInternal::energies_file_

private

Definition at line 55 of file einternal.h.

has_seg_

std::map<std::string, bool> votca::xtp::EInternal::has_seg_

private

Definition at line 53 of file einternal.h.

seg_has_state_

std::map<std::string, QMStateCarrierStorage<bool> > votca::xtp::EInternal::seg_has_state_

private

Definition at line 51 of file einternal.h.

seg_U_nX_nN_

std::map<std::string, QMStateCarrierStorage<double> > votca::xtp::EInternal::seg_U_nX_nN_

private

Definition at line 48 of file einternal.h.

seg_U_xN_xX_

std::map<std::string, QMStateCarrierStorage<double> > votca::xtp::EInternal::seg_U_xN_xX_

private

Definition at line 49 of file einternal.h.

seg_U_xX_nN_

std::map<std::string, QMStateCarrierStorage<double> > votca::xtp::EInternal::seg_U_xX_nN_

private

Definition at line 47 of file einternal.h.

---

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

• xtp/src/libxtp/calculators/einternal.h
• xtp/src/libxtp/calculators/einternal.cc