occ::qm::OrbitalSmearing Struct Reference

#include <orbital_smearing.h>

Public Types
enum class	Kind { None , Fermi , Gaussian , Linear }

Public Member Functions
void	smear_orbitals (MolecularOrbitals &)
double	calculate_entropy (const MolecularOrbitals &) const
double	ec_entropy () const
Vec	calculate_fermi_occupations (const MolecularOrbitals &) const
Vec	calculate_gaussian_occupations (const MolecularOrbitals &) const
Vec	calculate_linear_occupations (const MolecularOrbitals &) const

Public Attributes
Kind	kind {Kind::None}
double	mu {0.0}
double	fermi_level {0.0}
double	sigma {0.095}
double	entropy {0.0}

Member Enumeration Documentation

Kind

enum class occ::qm::OrbitalSmearing::Kind

strong

Enumerator
None
Fermi
Gaussian
Linear

Member Function Documentation

calculate_entropy()

double occ::qm::OrbitalSmearing::calculate_entropy

(

const MolecularOrbitals &

)

const

calculate_fermi_occupations()

Vec occ::qm::OrbitalSmearing::calculate_fermi_occupations

(

const MolecularOrbitals &

)

const

calculate_gaussian_occupations()

Vec occ::qm::OrbitalSmearing::calculate_gaussian_occupations

(

const MolecularOrbitals &

)

const

calculate_linear_occupations()

Vec occ::qm::OrbitalSmearing::calculate_linear_occupations

(

const MolecularOrbitals &

)

const

ec_entropy()

double occ::qm::OrbitalSmearing::ec_entropy ( ) const

inline

smear_orbitals()

void occ::qm::OrbitalSmearing::smear_orbitals

(

MolecularOrbitals &

)

Member Data Documentation

entropy

double occ::qm::OrbitalSmearing::entropy {0.0}

fermi_level

double occ::qm::OrbitalSmearing::fermi_level {0.0}

kind

Kind occ::qm::OrbitalSmearing::kind {Kind::None}

mu

double occ::qm::OrbitalSmearing::mu {0.0}

sigma

double occ::qm::OrbitalSmearing::sigma {0.095}

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

• /home/runner/work/occ/occ/include/occ/qm/orbital_smearing.h