votca::xtp::Spectrum Class Reference

#include <spectrum.h>

Inheritance diagram for votca::xtp::Spectrum:

Collaboration diagram for votca::xtp::Spectrum:

Public Member Functions
	Spectrum ()=default
	~Spectrum ()=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
double	evtonm (double eV)
double	evtoinvcm (double eV)
double	nmtoinvcm (double nm)
double	invcmtonm (double invcm)
double	nmtoev (double nm)
double	Gaussian (double x, double center, double fwhm)
double	Lorentzian (double x, double center, double fwhm)

Private Attributes
std::string	orbfile_
std::string	output_file_ = "spectrum.dat"
Logger	log_
double	lower_ = 0.0
double	upper_
Index	n_pt_ = 100
Index	minexc_ = 0
Index	maxexc_ = std::numeric_limits<Index>::max()
double	fwhm_
double	shiftby_ = 0.0
std::string	spectrum_type_ = "energy"

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 36 of file spectrum.h.

Constructor & Destructor Documentation

Spectrum()

votca::xtp::Spectrum::Spectrum ( )

default

~Spectrum()

votca::xtp::Spectrum::~Spectrum ( )

default

Member Function Documentation

evtoinvcm()

double votca::xtp::Spectrum::evtoinvcm ( double  eV )

private

Definition at line 215 of file spectrum.cc.

evtonm()

double votca::xtp::Spectrum::evtonm ( double  eV )

private

Definition at line 213 of file spectrum.cc.

Gaussian()

double votca::xtp::Spectrum::Gaussian ( double  x, double  center, double  fwhm  )

private

Definition at line 206 of file spectrum.cc.

Identify()

std::string votca::xtp::Spectrum::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 42 of file spectrum.h.

invcmtonm()

double votca::xtp::Spectrum::invcmtonm ( double  invcm )

private

Definition at line 219 of file spectrum.cc.

Lorentzian()

double votca::xtp::Spectrum::Lorentzian ( double  x, double  center, double  fwhm  )

private

Definition at line 201 of file spectrum.cc.

nmtoev()

double votca::xtp::Spectrum::nmtoev ( double  nm )

private

Definition at line 221 of file spectrum.cc.

nmtoinvcm()

double votca::xtp::Spectrum::nmtoinvcm ( double  nm )

private

Definition at line 217 of file spectrum.cc.

ParseOptions()

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

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 35 of file spectrum.cc.

Run()

bool votca::xtp::Spectrum::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 55 of file spectrum.cc.

Member Data Documentation

fwhm_

double votca::xtp::Spectrum::fwhm_

private

Definition at line 67 of file spectrum.h.

log_

Logger votca::xtp::Spectrum::log_

private

Definition at line 52 of file spectrum.h.

lower_

double votca::xtp::Spectrum::lower_ = 0.0

private

Definition at line 60 of file spectrum.h.

maxexc_

Index votca::xtp::Spectrum::maxexc_ = std::numeric_limits<Index>::max()

private

Definition at line 65 of file spectrum.h.

minexc_

Index votca::xtp::Spectrum::minexc_ = 0

private

Definition at line 64 of file spectrum.h.

n_pt_

Index votca::xtp::Spectrum::n_pt_ = 100

private

Definition at line 62 of file spectrum.h.

orbfile_

std::string votca::xtp::Spectrum::orbfile_

private

Definition at line 49 of file spectrum.h.

output_file_

std::string votca::xtp::Spectrum::output_file_ = "spectrum.dat"

private

Definition at line 50 of file spectrum.h.

shiftby_

double votca::xtp::Spectrum::shiftby_ = 0.0

private

Definition at line 68 of file spectrum.h.

spectrum_type_

std::string votca::xtp::Spectrum::spectrum_type_ = "energy"

private

Definition at line 70 of file spectrum.h.

upper_

double votca::xtp::Spectrum::upper_

private

Definition at line 61 of file spectrum.h.

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

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