votca::xtp::Mol2Orb Class Reference

#include <mol2orb.h>

Inheritance diagram for votca::xtp::Mol2Orb:

Collaboration diagram for votca::xtp::Mol2Orb:

Public Member Functions
	Mol2Orb ()=default
	~Mol2Orb ()=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	moldenfile_
std::string	orbfile_
std::string	basisset_name_
std::string	aux_basisset_name_
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 33 of file mol2orb.h.

Constructor & Destructor Documentation

Mol2Orb()

votca::xtp::Mol2Orb::Mol2Orb ( )

default

~Mol2Orb()

votca::xtp::Mol2Orb::~Mol2Orb ( )

default

Member Function Documentation

Identify()

std::string votca::xtp::Mol2Orb::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 39 of file mol2orb.h.

ParseOptions()

void votca::xtp::Mol2Orb::ParseOptions ( const tools::Property &  user_options )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 14 of file mol2orb.cc.

Run()

bool votca::xtp::Mol2Orb::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 23 of file mol2orb.cc.

Member Data Documentation

aux_basisset_name_

std::string votca::xtp::Mol2Orb::aux_basisset_name_

private

Definition at line 49 of file mol2orb.h.

basisset_name_

std::string votca::xtp::Mol2Orb::basisset_name_

private

Definition at line 48 of file mol2orb.h.

log_

Logger votca::xtp::Mol2Orb::log_

private

Definition at line 50 of file mol2orb.h.

moldenfile_

std::string votca::xtp::Mol2Orb::moldenfile_

private

Definition at line 46 of file mol2orb.h.

orbfile_

std::string votca::xtp::Mol2Orb::orbfile_

private

Definition at line 47 of file mol2orb.h.

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

• xtp/src/libxtp/tools/mol2orb.h
• xtp/src/libxtp/tools/mol2orb.cc