votca::xtp::Diabatization Class Reference

#include <diabatization.h>

Inheritance diagram for votca::xtp::Diabatization:

Collaboration diagram for votca::xtp::Diabatization:

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

Private Attributes
std::string	orbfile1_
std::string	orbfile2_
Logger	log_
std::string	method_
std::string	qmtype_
Index	state_idx_1_
Index	state_idx_2_
bool	isQMMM_
double	E1_
double	E2_
bool	useRI_
std::vector< QMFragment< BSE_Population > >	fragments_

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 40 of file diabatization.h.

Constructor & Destructor Documentation

Diabatization()

votca::xtp::Diabatization::Diabatization ( )

default

~Diabatization()

votca::xtp::Diabatization::~Diabatization ( )

default

Member Function Documentation

Identify()

std::string votca::xtp::Diabatization::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 46 of file diabatization.h.

ParseOptions()

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

finalprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 26 of file diabatization.cc.

Run()

bool votca::xtp::Diabatization::Run ( )

finalprotectedvirtual

Implements votca::xtp::QMTool.

Definition at line 93 of file diabatization.cc.

Member Data Documentation

E1_

double votca::xtp::Diabatization::E1_

private

Definition at line 64 of file diabatization.h.

E2_

double votca::xtp::Diabatization::E2_

private

Definition at line 65 of file diabatization.h.

fragments_

std::vector<QMFragment<BSE_Population> > votca::xtp::Diabatization::fragments_

private

Definition at line 70 of file diabatization.h.

isQMMM_

bool votca::xtp::Diabatization::isQMMM_

private

Definition at line 62 of file diabatization.h.

log_

Logger votca::xtp::Diabatization::log_

private

Definition at line 55 of file diabatization.h.

method_

std::string votca::xtp::Diabatization::method_

private

Definition at line 56 of file diabatization.h.

orbfile1_

std::string votca::xtp::Diabatization::orbfile1_

private

Definition at line 53 of file diabatization.h.

orbfile2_

std::string votca::xtp::Diabatization::orbfile2_

private

Definition at line 54 of file diabatization.h.

qmtype_

std::string votca::xtp::Diabatization::qmtype_

private

Definition at line 57 of file diabatization.h.

state_idx_1_

Index votca::xtp::Diabatization::state_idx_1_

private

Definition at line 59 of file diabatization.h.

state_idx_2_

Index votca::xtp::Diabatization::state_idx_2_

private

Definition at line 60 of file diabatization.h.

useRI_

bool votca::xtp::Diabatization::useRI_

private

Definition at line 68 of file diabatization.h.

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

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