votca::xtp::ExcitonCoupling Class Reference

#include <excitoncoupling.h>

Inheritance diagram for votca::xtp::ExcitonCoupling:

Collaboration diagram for votca::xtp::ExcitonCoupling:

Public Member Functions
std::string	Identify () const
	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 &user_options)
bool	Run ()
Protected Member Functions inherited from votca::xtp::QMTool

Private Attributes
std::string	orbA_
std::string	orbB_
std::string	orbAB_
tools::Property	coupling_options_
std::string	output_file_
bool	classical_
std::string	mpsA_
std::string	mpsB_
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 38 of file excitoncoupling.h.

Member Function Documentation

Identify()

std::string votca::xtp::ExcitonCoupling::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 excitoncoupling.h.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 57 of file excitoncoupling.h.

Run()

bool votca::xtp::ExcitonCoupling::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 76 of file excitoncoupling.h.

Member Data Documentation

classical_

bool votca::xtp::ExcitonCoupling::classical_

private

Definition at line 51 of file excitoncoupling.h.

coupling_options_

tools::Property votca::xtp::ExcitonCoupling::coupling_options_

private

Definition at line 49 of file excitoncoupling.h.

log_

Logger votca::xtp::ExcitonCoupling::log_

private

Definition at line 54 of file excitoncoupling.h.

mpsA_

std::string votca::xtp::ExcitonCoupling::mpsA_

private

Definition at line 52 of file excitoncoupling.h.

mpsB_

std::string votca::xtp::ExcitonCoupling::mpsB_

private

Definition at line 53 of file excitoncoupling.h.

orbA_

std::string votca::xtp::ExcitonCoupling::orbA_

private

Definition at line 47 of file excitoncoupling.h.

orbAB_

std::string votca::xtp::ExcitonCoupling::orbAB_

private

Definition at line 47 of file excitoncoupling.h.

orbB_

std::string votca::xtp::ExcitonCoupling::orbB_

private

Definition at line 47 of file excitoncoupling.h.

output_file_

std::string votca::xtp::ExcitonCoupling::output_file_

private

Definition at line 50 of file excitoncoupling.h.

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

• xtp/src/libxtp/tools/excitoncoupling.h