madness::SCFResults Class Reference

#include <Results.h>

Inheritance diagram for madness::SCFResults:

Collaboration diagram for madness::SCFResults:

Public Member Functions
	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
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

SCFResults() [1/2]

madness::SCFResults::SCFResults ( )

default

SCFResults() [2/2]

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

inline

construct from JSON

References from_json().

Member Function Documentation

from_json()

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

inlineoverridevirtual

Implements madness::ResultsBase.

Reimplemented in madness::ZnemoResults.

References aeps, afock, beps, bfock, c, madness::Molecule::from_json(), madness::PropertyResults::from_json(), madness::get_if_exists(), madness::has_data(), is_opt, MADNESS_EXCEPTION, model, p(), properties, scf_dispersion_correction_energy, scf_molecule, scf_total_energy, uses_dftd3, uses_libxc, and uses_pcm.

Referenced by SCFResults(), madness::ZnemoResults::from_json(), and madness::OEPResults::from_json().

key()

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

inlineoverridevirtual

Implements madness::ResultsBase.

References model.

to_json()

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

inlineoverridevirtual

serialize the results to a JSON object

Implements madness::ResultsBase.

Reimplemented in madness::ZnemoResults.

References aeps, afock, beps, bfock, madness::has_data(), is_opt, model, properties, scf_dispersion_correction_energy, scf_molecule, scf_total_energy, madness::set_if_exists(), madness::Molecule::to_json(), madness::PropertyResults::to_json(), uses_dftd3, uses_libxc, and uses_pcm.

Referenced by madness::ZnemoResults::to_json(), and madness::OEPResults::to_json().

Member Data Documentation

aeps

Tensor<double> madness::SCFResults::aeps

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

afock

Tensor<double> madness::SCFResults::afock

Referenced by from_json(), and to_json().

beps

std::optional<Tensor<double> > madness::SCFResults::beps

Referenced by from_json(), and to_json().

bfock

std::optional<Tensor<double> > madness::SCFResults::bfock

Referenced by from_json(), and to_json().

is_opt

bool madness::SCFResults::is_opt = false

Referenced by from_json(), and to_json().

model

std::string madness::SCFResults::model = "scf"

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

properties

PropertyResults madness::SCFResults::properties

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

scf_dispersion_correction_energy

double madness::SCFResults::scf_dispersion_correction_energy = 0.0

Referenced by from_json(), and to_json().

scf_molecule

Molecule madness::SCFResults::scf_molecule

Referenced by from_json(), and to_json().

scf_total_energy

double madness::SCFResults::scf_total_energy = 0.0

Referenced by from_json(), and to_json().

uses_dftd3

bool madness::SCFResults::uses_dftd3 = false

Referenced by from_json(), and to_json().

uses_libxc

bool madness::SCFResults::uses_libxc = false

Referenced by from_json(), and to_json().

uses_pcm

bool madness::SCFResults::uses_pcm = false

Referenced by from_json(), and to_json().

---

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

• Results.h