occ::xtb::OrbitalFilling Struct Reference

#include <occupation.h>

Public Attributes
Vec	occupations
	Occupation per orbital, each in [0, 1] — one spin channel.
double	fermi_level {0.0}
	Fermi level (Hartree); zero when no smearing was applied.
double	entropy_energy {0.0}
	−T·S for this channel (≤ 0): kT · Σ [f ln f + (1−f) ln(1−f)].

Member Data Documentation

entropy_energy

double occ::xtb::OrbitalFilling::entropy_energy {0.0}

−T·S for this channel (≤ 0): kT · Σ [f ln f + (1−f) ln(1−f)].

fermi_level

double occ::xtb::OrbitalFilling::fermi_level {0.0}

Fermi level (Hartree); zero when no smearing was applied.

occupations

Vec occ::xtb::OrbitalFilling::occupations

Occupation per orbital, each in [0, 1] — one spin channel.

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

• /home/runner/work/occ/occ/include/occ/xtb/occupation.h