votca 2026-dev
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votca::xtp::LatticeGen Class Referencefinal

Writes a state file with a surrogate lattice hopping model (see LatticeModel), e.g. for time-of-flight tests. More...

#include <latticegen.h>

Inheritance diagram for votca::xtp::LatticeGen:
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Public Member Functions

 LatticeGen ()=default
 ~LatticeGen () override=default
std::string Identify () const override
 Calculator name.
Public Member Functions inherited from votca::xtp::QMTool
 QMTool ()=default
 ~QMTool () override=default
std::string Package () const final
 Package name.
void Initialize (const tools::Property &options) final
 Initializes a calculator from an XML file with options.
bool Evaluate ()
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 &options) override
bool Run () override

Private Attributes

LatticeModel::Options lattice_
std::string statefile_
std::string energyfile_
Logger log_

Additional Inherited Members

Protected Attributes inherited from votca::xtp::QMTool
std::string job_name_
Protected Attributes inherited from votca::tools::Calculator
Index nThreads_
bool maverick_

Detailed Description

Writes a state file with a surrogate lattice hopping model (see LatticeModel), e.g. for time-of-flight tests.

Definition at line 36 of file latticegen.h.

Constructor & Destructor Documentation

◆ LatticeGen()

votca::xtp::LatticeGen::LatticeGen ( )
default

◆ ~LatticeGen()

votca::xtp::LatticeGen::~LatticeGen ( )
overridedefault

Member Function Documentation

◆ Identify()

std::string votca::xtp::LatticeGen::Identify ( ) const
inlineoverridevirtual

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::QMTool.

Definition at line 41 of file latticegen.h.

◆ ParseOptions()

void votca::xtp::LatticeGen::ParseOptions ( const tools::Property & options)
overrideprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 38 of file latticegen.cc.

◆ Run()

bool votca::xtp::LatticeGen::Run ( )
overrideprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 85 of file latticegen.cc.

Member Data Documentation

◆ energyfile_

std::string votca::xtp::LatticeGen::energyfile_
private

Definition at line 50 of file latticegen.h.

◆ lattice_

LatticeModel::Options votca::xtp::LatticeGen::lattice_
private

Definition at line 48 of file latticegen.h.

◆ log_

Logger votca::xtp::LatticeGen::log_
private

Definition at line 51 of file latticegen.h.

◆ statefile_

std::string votca::xtp::LatticeGen::statefile_
private

Definition at line 49 of file latticegen.h.

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