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
void	from_json (const nlohmann::json &j) override
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
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
double	correlation_energy
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::CISResults(), and madness::CISResults::model.

Referenced by set_correlation_energy(), set_energies(), set_model(), set_properties(), and set_total_energy().

CC2Results() [2/3]

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

inline

construct from JSON

References madness::CISResults::CISResults(), 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

References madness::CISResults::CISResults(), madness::CISResults::model, and madness::CISResults::nfreeze.

Member Function Documentation

from_json()

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

inlineoverridevirtual

Implements madness::ResultsBase.

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

set_correlation_energy()

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

inline

setters with chaining

References CC2Results(), and correlation_energy.

set_energies()

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

inline

References CC2Results().

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

set_model()

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

inline

References CC2Results(), and madness::CISResults::model.

set_properties()

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

inline

References CC2Results(), and properties.

set_total_energy()

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

inline

References CC2Results(), and 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::CISResults::to_json(), and total_energy.

Member Data Documentation

correlation_energy

double madness::CC2Results::correlation_energy

Initial value:

=
      0.0

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

properties

PropertyResults madness::CC2Results::properties

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

total_energy

double madness::CC2Results::total_energy = 0.0

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

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

• Results.h