#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}

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

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

Public Types

Public Member Functions

Public Attributes