votca::xtp::GenCube Class Reference

#include <gencube.h>

Inheritance diagram for votca::xtp::GenCube:

Collaboration diagram for votca::xtp::GenCube:

Public Member Functions
	GenCube ()=default
	~GenCube ()=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 Member Functions
void	calculateCube ()
void	subtractCubes ()

Private Attributes
std::string	orbfile_
std::string	output_file_
std::string	infile1_
std::string	infile2_
bool	dostateonly_
double	padding_
Eigen::Array< Index, 3, 1 >	steps_
QMState	state_
std::string	mode_
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 gencube.h.

Constructor & Destructor Documentation

GenCube()

votca::xtp::GenCube::GenCube ( )

default

~GenCube()

votca::xtp::GenCube::~GenCube ( )

default

Member Function Documentation

calculateCube()

void votca::xtp::GenCube::calculateCube ( )

private

Definition at line 67 of file gencube.cc.

Identify()

std::string votca::xtp::GenCube::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 gencube.h.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 42 of file gencube.cc.

Run()

bool votca::xtp::GenCube::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 282 of file gencube.cc.

subtractCubes()

void votca::xtp::GenCube::subtractCubes ( )

private

Definition at line 83 of file gencube.cc.

Member Data Documentation

dostateonly_

bool votca::xtp::GenCube::dostateonly_

private

Definition at line 54 of file gencube.h.

infile1_

std::string votca::xtp::GenCube::infile1_

private

Definition at line 51 of file gencube.h.

infile2_

std::string votca::xtp::GenCube::infile2_

private

Definition at line 52 of file gencube.h.

log_

Logger votca::xtp::GenCube::log_

private

Definition at line 60 of file gencube.h.

mode_

std::string votca::xtp::GenCube::mode_

private

Definition at line 59 of file gencube.h.

orbfile_

std::string votca::xtp::GenCube::orbfile_

private

Definition at line 49 of file gencube.h.

output_file_

std::string votca::xtp::GenCube::output_file_

private

Definition at line 50 of file gencube.h.

padding_

double votca::xtp::GenCube::padding_

private

Definition at line 56 of file gencube.h.

state_

QMState votca::xtp::GenCube::state_

private

Definition at line 58 of file gencube.h.

steps_

Eigen::Array<Index, 3, 1> votca::xtp::GenCube::steps_

private

Definition at line 57 of file gencube.h.

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

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