madness::PropertyResults Class Reference

#include <Results.h>

Inheritance diagram for madness::PropertyResults:

Collaboration diagram for madness::PropertyResults:

Public Member Functions
	PropertyResults ()=default
	PropertyResults (const nlohmann::json &j)
	construct from JSON
void	from_json (const nlohmann::json &j) override
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 > >	dipole
double	energy = 0.0
std::optional< Tensor< double > >	gradient
std::optional< nlohmann::json >	populations
	atomic charges and spin populations by scheme (SCF::population_analysis)
std::optional< RamanResults >	raman
std::optional< VibrationalResults >	vibrations

Constructor & Destructor Documentation

PropertyResults() [1/2]

madness::PropertyResults::PropertyResults ( )

default

PropertyResults() [2/2]

madness::PropertyResults::PropertyResults ( const nlohmann::json & j )

inline

construct from JSON

References dipole, energy, gradient, and populations.

Member Function Documentation

from_json()

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

inlineoverridevirtual

Implements madness::ResultsBase.

References dipole, energy, madness::VibrationalResults::from_json(), madness::get_if_exists(), gradient, madness::VibrationalResults::has_data(), populations, madness::tensor_in(), and vibrations.

key()

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

inlineoverridevirtual

Implements madness::ResultsBase.

to_json()

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

inlineoverridevirtual

serialize the results to a JSON object

Implements madness::ResultsBase.

References dipole, energy, gradient, populations, madness::set_if_exists(), madness::tensor_out(), and vibrations.

Referenced by madness::Nemo::analyze().

Member Data Documentation

dipole

std::optional<Tensor<double> > madness::PropertyResults::dipole

Referenced by PropertyResults(), madness::Nemo::analyze(), from_json(), and to_json().

energy

double madness::PropertyResults::energy = 0.0

Referenced by PropertyResults(), madness::Nemo::analyze(), from_json(), madness::OEP::solve(), and to_json().

gradient

std::optional<Tensor<double> > madness::PropertyResults::gradient

Referenced by PropertyResults(), madness::Nemo::analyze(), from_json(), and to_json().

populations

std::optional<nlohmann::json> madness::PropertyResults::populations

atomic charges and spin populations by scheme (SCF::population_analysis)

Referenced by PropertyResults(), madness::Nemo::analyze(), from_json(), and to_json().

raman

std::optional<RamanResults> madness::PropertyResults::raman

vibrations

std::optional<VibrationalResults> madness::PropertyResults::vibrations

Referenced by from_json(), and to_json().

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

• Results.h