madness::ZnemoResults Class Reference

#include <Results.h>

Inheritance diagram for madness::ZnemoResults:

Collaboration diagram for madness::ZnemoResults:

Public Member Functions
	ZnemoResults ()=default
	ZnemoResults (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
std::string	key () const override
Public Member Functions inherited from madness::ResultsBase
	ResultsBase ()=default
virtual	~ResultsBase ()=default

Public Attributes
double	B = 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

ZnemoResults() [1/2]

madness::ZnemoResults::ZnemoResults ( )

default

ZnemoResults() [2/2]

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

inline

construct from JSON

References madness::SCFResults::SCFResults(), and B.

Member Function Documentation

from_json()

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

inlineoverridevirtual

Reimplemented from madness::SCFResults.

References B, and madness::SCFResults::from_json().

to_json()

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

inlineoverridevirtual

serialize the results to a JSON object

Reimplemented from madness::SCFResults.

References B, and madness::SCFResults::to_json().

Member Data Documentation

B

double madness::ZnemoResults::B = 0.0

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

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

• Results.h