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
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
Tensor< double >	dipole
double	energy = 0.0
Tensor< double >	gradient

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 madness::nonlinear_vector_solver().

Member Function Documentation

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, and madness::nonlinear_vector_solver().

Referenced by madness::SCFResults::to_json(), and madness::CC2Results::to_json().

Member Data Documentation

dipole

Tensor<double> madness::PropertyResults::dipole

Referenced by PropertyResults(), and to_json().

energy

double madness::PropertyResults::energy = 0.0

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

gradient

Tensor<double> madness::PropertyResults::gradient

Referenced by PropertyResults(), and to_json().

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

• Results.h