madness::OEPResults Class Reference

#include <Results.h>

Inheritance diagram for madness::OEPResults:

Collaboration diagram for madness::OEPResults:

Public Member Functions
	OEPResults ()=default
	OEPResults (const nlohmann::json &j)
	construct from JSON
nlohmann::json	to_json () const override
	serialize the results to a JSON object
Public Member Functions inherited from madness::SCFResults
	SCFResults ()=default
	SCFResults (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
double	devir14 =0.0
double	devir17 =0.0
double	drho =0.0
double	E_kin_HF =0.0
double	E_kin_KS =0.0
double	Econv =0.0
double	Ex_conv =0.0
double	Ex_HF =0.0
double	Ex_vir =0.0
Public Attributes inherited from madness::SCFResults
Tensor< double >	aeps
Tensor< double >	afock
Tensor< double >	beps
Tensor< double >	bfock
std::string	model ="scf"
PropertyResults	properties
double	scf_total_energy =0.0

Constructor & Destructor Documentation

OEPResults() [1/2]

madness::OEPResults::OEPResults ( )

default

OEPResults() [2/2]

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

inlineexplicit

construct from JSON

References devir14, devir17, drho, E_kin_HF, E_kin_KS, Econv, Ex_conv, Ex_HF, Ex_vir, and madness::SCFResults::model.

Member Function Documentation

to_json()

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

inlineoverridevirtual

serialize the results to a JSON object

Implements madness::ResultsBase.

References devir14, devir17, drho, E_kin_HF, E_kin_KS, Econv, Ex_conv, Ex_HF, Ex_vir, madness::SCFResults::model, and madness::SCFResults::to_json().

Member Data Documentation

devir14

double madness::OEPResults::devir14 =0.0

Referenced by OEPResults(), madness::OEP::compute_and_print_final_energies(), and to_json().

devir17

double madness::OEPResults::devir17 =0.0

Referenced by OEPResults(), and to_json().

drho

double madness::OEPResults::drho =0.0

Referenced by OEPResults(), and to_json().

E_kin_HF

double madness::OEPResults::E_kin_HF =0.0

Referenced by OEPResults(), and to_json().

E_kin_KS

double madness::OEPResults::E_kin_KS =0.0

Referenced by OEPResults(), and to_json().

Econv

double madness::OEPResults::Econv =0.0

Referenced by OEPResults(), madness::OEP::solve(), and to_json().

Ex_conv

double madness::OEPResults::Ex_conv =0.0

Referenced by OEPResults(), and to_json().

Ex_HF

double madness::OEPResults::Ex_HF =0.0

Referenced by OEPResults(), and to_json().

Ex_vir

double madness::OEPResults::Ex_vir =0.0

Referenced by OEPResults(), and to_json().

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

• Results.h