votca::xtp::Coupling Class Reference

#include <coupling.h>

Inheritance diagram for votca::xtp::Coupling:

Collaboration diagram for votca::xtp::Coupling:

Public Member Functions
	Coupling ()=default
	~Coupling ()=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 &user_options)
bool	Run ()
virtual bool	Run ()=0
virtual void	ParseOptions (const tools::Property &opt)=0

Private Attributes
std::string	MOsA_
std::string	MOsB_
std::string	MOsAB_
std::string	logA_
std::string	logB_
std::string	logAB_
tools::Property	package_options_
tools::Property	dftcoupling_options_
std::string	output_file_
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 32 of file coupling.h.

Constructor & Destructor Documentation

Coupling()

votca::xtp::Coupling::Coupling ( )

default

~Coupling()

votca::xtp::Coupling::~Coupling ( )

default

Member Function Documentation

Identify()

std::string votca::xtp::Coupling::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 37 of file coupling.h.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 55 of file coupling.h.

Run()

bool votca::xtp::Coupling::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 74 of file coupling.h.

Member Data Documentation

dftcoupling_options_

tools::Property votca::xtp::Coupling::dftcoupling_options_

private

Definition at line 48 of file coupling.h.

log_

Logger votca::xtp::Coupling::log_

private

Definition at line 52 of file coupling.h.

logA_

std::string votca::xtp::Coupling::logA_

private

Definition at line 45 of file coupling.h.

logAB_

std::string votca::xtp::Coupling::logAB_

private

Definition at line 45 of file coupling.h.

logB_

std::string votca::xtp::Coupling::logB_

private

Definition at line 45 of file coupling.h.

MOsA_

std::string votca::xtp::Coupling::MOsA_

private

Definition at line 44 of file coupling.h.

MOsAB_

std::string votca::xtp::Coupling::MOsAB_

private

Definition at line 44 of file coupling.h.

MOsB_

std::string votca::xtp::Coupling::MOsB_

private

Definition at line 44 of file coupling.h.

output_file_

std::string votca::xtp::Coupling::output_file_

private

Definition at line 50 of file coupling.h.

package_options_

tools::Property votca::xtp::Coupling::package_options_

private

Definition at line 47 of file coupling.h.

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

• xtp/src/libxtp/tools/coupling.h