madness::CC2Results Class Reference

#include <Results.h>

Inheritance diagram for madness::CC2Results:

Collaboration diagram for madness::CC2Results:

Public Member Functions
	CC2Results ()
	CC2Results (const nlohmann::json &j)
	construct from JSON
	CC2Results (long nfreeze, const std::string &model)
	constructor with nfreeze and model
CC2Results &	set_correlation_energy (const double corr_energy)
	setters with chaining
CC2Results &	set_energies (const double scf_energy, const double corr_energy)
CC2Results &	set_model (const std::string &model)
CC2Results &	set_properties (const PropertyResults &props)
CC2Results &	set_total_energy (const double total_energy)
nlohmann::json	to_json () const override
	serialize the results to a JSON object
Public Member Functions inherited from madness::CISResults
	CISResults ()=default
	CISResults (const nlohmann::json &j)
	construct from JSON
	CISResults (long nfreeze, const std::string &model)
	constructor with nfreeze and model
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
double	correlation_energy = 0.0
PropertyResults	properties
double	total_energy = 0.0
Public Attributes inherited from madness::CISResults
std::vector< excitation_info >	excitations
std::string	model ="unknown"
long	nfreeze =-1

Constructor & Destructor Documentation

CC2Results() [1/3]

madness::CC2Results::CC2Results ( )

inline

References madness::CISResults::model.

CC2Results() [2/3]

madness::CC2Results::CC2Results ( const nlohmann::json &  j )

inline

construct from JSON

References correlation_energy, madness::CISResults::model, properties, and total_energy.

CC2Results() [3/3]

madness::CC2Results::CC2Results ( long  nfreeze, const std::string &  model  )

inline

constructor with nfreeze and model

Member Function Documentation

set_correlation_energy()

CC2Results & madness::CC2Results::set_correlation_energy ( const double  corr_energy )

inline

setters with chaining

References correlation_energy.

set_energies()

CC2Results & madness::CC2Results::set_energies ( const double  scf_energy, const double  corr_energy  )

inline

References correlation_energy, and total_energy.

Referenced by madness::CC2::solve().

set_model()

CC2Results & madness::CC2Results::set_model ( const std::string &  model )

inline

References madness::CISResults::model.

set_properties()

CC2Results & madness::CC2Results::set_properties ( const PropertyResults &  props )

inline

References properties.

set_total_energy()

CC2Results & madness::CC2Results::set_total_energy ( const double  total_energy )

inline

References total_energy.

to_json()

nlohmann::json madness::CC2Results::to_json ( ) const

inlineoverridevirtual

serialize the results to a JSON object

Implements madness::ResultsBase.

References correlation_energy, madness::CISResults::model, properties, madness::PropertyResults::to_json(), madness::CISResults::to_json(), and total_energy.

Member Data Documentation

correlation_energy

double madness::CC2Results::correlation_energy = 0.0

Referenced by CC2Results(), set_correlation_energy(), set_energies(), and to_json().

properties

PropertyResults madness::CC2Results::properties

Referenced by CC2Results(), set_properties(), and to_json().

total_energy

double madness::CC2Results::total_energy = 0.0

Referenced by CC2Results(), set_energies(), set_total_energy(), and to_json().

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

• Results.h