votca 2025.1-dev
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votca::xtp::EInternal Class Referencefinal

#include <einternal.h>

Inheritance diagram for votca::xtp::EInternal:
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Collaboration diagram for votca::xtp::EInternal:
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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 Package () const final
 Package name.
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
void setnThreads (Index nThreads)
 Sets number of threads to use.

Protected Member Functions

void ParseOptions (const tools::Property &user_options)
bool Evaluate (Topology &top)

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: