madness::VibrationalResults Class Reference

#include <Results.h>

Inheritance diagram for madness::VibrationalResults:

Collaboration diagram for madness::VibrationalResults:

Public Member Functions
	VibrationalResults ()=default
	VibrationalResults (const nlohmann::json &)
void	from_json (const nlohmann::json &j) override
bool	has_data () const
std::string	key () const override
nlohmann::json	to_json () const override
	serialize the results to a JSON object
Public Member Functions inherited from madness::ResultsBase
	ResultsBase ()=default
virtual	~ResultsBase ()=default

Public Attributes
std::optional< Tensor< double > >	frequencies
std::optional< Tensor< double > >	hessian
std::optional< Tensor< double > >	intensities
std::optional< Tensor< double > >	normalmodes
std::optional< Tensor< double > >	normalmodes_atomic
std::optional< Tensor< double > >	reducedmass

Static Public Attributes
static constexpr double	au2invm

Constructor & Destructor Documentation

VibrationalResults() [1/2]

madness::VibrationalResults::VibrationalResults ( )

default

VibrationalResults() [2/2]

madness::VibrationalResults::VibrationalResults ( const nlohmann::json & )

inline

Member Function Documentation

from_json()

void madness::VibrationalResults::from_json ( const nlohmann::json & j )

inlineoverridevirtual

Implements madness::ResultsBase.

References frequencies, madness::get_if_exists(), hessian, intensities, normalmodes, normalmodes_atomic, reducedmass, and madness::tensor_in().

Referenced by madness::PropertyResults::from_json().

has_data()

bool madness::VibrationalResults::has_data ( ) const

inlinenodiscard

References frequencies, hessian, intensities, normalmodes, normalmodes_atomic, and reducedmass.

Referenced by madness::PropertyResults::from_json().

key()

std::string madness::VibrationalResults::key ( ) const

inlinenodiscardoverridevirtual

Implements madness::ResultsBase.

to_json()

nlohmann::json madness::VibrationalResults::to_json ( ) const

inlineoverridevirtual

serialize the results to a JSON object

Implements madness::ResultsBase.

References madness::constants::au2invcm, frequencies, hessian, intensities, normalmodes, normalmodes_atomic, reducedmass, madness::set_if_exists(), and madness::tensor_out().

Member Data Documentation

au2invm

double madness::VibrationalResults::au2invm

staticconstexpr

Initial value:

=
      constants::au2invcm

frequencies

std::optional<Tensor<double> > madness::VibrationalResults::frequencies

Referenced by from_json(), has_data(), madness::Nemo::hessian(), and to_json().

hessian

std::optional<Tensor<double> > madness::VibrationalResults::hessian

Referenced by from_json(), has_data(), madness::Nemo::hessian(), and to_json().

intensities

std::optional<Tensor<double> > madness::VibrationalResults::intensities

Referenced by from_json(), has_data(), madness::Nemo::hessian(), and to_json().

normalmodes

std::optional<Tensor<double> > madness::VibrationalResults::normalmodes

Referenced by from_json(), has_data(), madness::Nemo::hessian(), and to_json().

normalmodes_atomic

std::optional<Tensor<double> > madness::VibrationalResults::normalmodes_atomic

Referenced by from_json(), has_data(), and to_json().

reducedmass

std::optional<Tensor<double> > madness::VibrationalResults::reducedmass

Referenced by from_json(), has_data(), madness::Nemo::hessian(), and to_json().

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

• Results.h