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
void	from_json (const nlohmann::json &j) override
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
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	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
std::optional< Tensor< double > >	beps
std::optional< Tensor< double > >	bfock
bool	is_opt = false
std::string	model = "scf"
PropertyResults	properties
double	scf_dispersion_correction_energy = 0.0
Molecule	scf_molecule
double	scf_total_energy = 0.0
bool	uses_dftd3 = false
bool	uses_libxc = false
bool	uses_pcm = false

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

Member Function Documentation

from_json()

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

inlineoverridevirtual

Implements madness::ResultsBase.

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

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(), from_json(), and to_json().

devir17

double madness::OEPResults::devir17 = 0.0

Referenced by OEPResults(), from_json(), and to_json().

drho

double madness::OEPResults::drho = 0.0

Referenced by OEPResults(), from_json(), and to_json().

E_kin_HF

double madness::OEPResults::E_kin_HF = 0.0

Referenced by OEPResults(), from_json(), and to_json().

E_kin_KS

double madness::OEPResults::E_kin_KS = 0.0

Referenced by OEPResults(), from_json(), and to_json().

Econv

double madness::OEPResults::Econv = 0.0

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

Ex_conv

double madness::OEPResults::Ex_conv = 0.0

Referenced by OEPResults(), from_json(), and to_json().

Ex_HF

double madness::OEPResults::Ex_HF = 0.0

Referenced by OEPResults(), from_json(), and to_json().

Ex_vir

double madness::OEPResults::Ex_vir = 0.0

Referenced by OEPResults(), from_json(), and to_json().

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

• Results.h