madness::OptimizationResults Class Reference

#include <Results.h>

Inheritance diagram for madness::OptimizationResults:

Collaboration diagram for madness::OptimizationResults:

Public Member Functions
	OptimizationResults ()=default
	OptimizationResults (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	final_energy = 0.0
madness::Molecule	final_geometry
double	max_gradient = 0.0
double	max_step = 0.0
int	nsteps = 0
double	rms_gradient = 0.0
double	rms_step = 0.0

Constructor & Destructor Documentation

OptimizationResults() [1/2]

madness::OptimizationResults::OptimizationResults ( )

default

OptimizationResults() [2/2]

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

inline

construct from JSON

References final_energy, final_geometry, madness::Molecule::from_json(), max_gradient, max_step, and nsteps.

Member Function Documentation

from_json()

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

inlineoverridevirtual

Implements madness::ResultsBase.

References final_energy, final_geometry, madness::Molecule::from_json(), max_gradient, max_step, and nsteps.

key()

std::string madness::OptimizationResults::key ( ) const

inlineoverridevirtual

Implements madness::ResultsBase.

to_json()

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

inlineoverridevirtual

serialize the results to a JSON object

Implements madness::ResultsBase.

References final_energy, final_geometry, max_gradient, max_step, nsteps, and madness::Molecule::to_json().

Member Data Documentation

final_energy

double madness::OptimizationResults::final_energy = 0.0

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

final_geometry

madness::Molecule madness::OptimizationResults::final_geometry

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

max_gradient

double madness::OptimizationResults::max_gradient = 0.0

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

max_step

double madness::OptimizationResults::max_step = 0.0

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

nsteps

int madness::OptimizationResults::nsteps = 0

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

rms_gradient

double madness::OptimizationResults::rms_gradient = 0.0

rms_step

double madness::OptimizationResults::rms_step = 0.0

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

• Results.h