votca::xtp::Orb2Fchk Class Reference

#include <orb2fchk.h>

Inheritance diagram for votca::xtp::Orb2Fchk:

Collaboration diagram for votca::xtp::Orb2Fchk:

Public Member Functions
	Orb2Fchk ()=default
	~Orb2Fchk ()=default
std::string	Identify () const
	Calculator name.
Public Member Functions inherited from votca::xtp::QMTool
	QMTool ()=default
	~QMTool () override=default
std::string	Identify () const override=0
	Calculator name.
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
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 &options)
bool	Run ()
virtual bool	Run ()=0
virtual void	ParseOptions (const tools::Property &opt)=0

Private Attributes
std::string	basename_
std::string	orbfile_
QMState	state_
bool	diff2gs_
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

Definition at line 34 of file orb2fchk.h.

Constructor & Destructor Documentation

Orb2Fchk()

votca::xtp::Orb2Fchk::Orb2Fchk ( )

default

~Orb2Fchk()

votca::xtp::Orb2Fchk::~Orb2Fchk ( )

default

Member Function Documentation

Identify()

std::string votca::xtp::Orb2Fchk::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::QMTool.

Definition at line 40 of file orb2fchk.h.

ParseOptions()

void votca::xtp::Orb2Fchk::ParseOptions ( const tools::Property &  options )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 33 of file orb2fchk.cc.

Run()

bool votca::xtp::Orb2Fchk::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 41 of file orb2fchk.cc.

Member Data Documentation

basename_

std::string votca::xtp::Orb2Fchk::basename_

private

Definition at line 47 of file orb2fchk.h.

diff2gs_

bool votca::xtp::Orb2Fchk::diff2gs_

private

Definition at line 50 of file orb2fchk.h.

log_

Logger votca::xtp::Orb2Fchk::log_

private

Definition at line 51 of file orb2fchk.h.

orbfile_

std::string votca::xtp::Orb2Fchk::orbfile_

private

Definition at line 48 of file orb2fchk.h.

state_

QMState votca::xtp::Orb2Fchk::state_

private

Definition at line 49 of file orb2fchk.h.

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

• xtp/src/libxtp/tools/orb2fchk.h
• xtp/src/libxtp/tools/orb2fchk.cc