occ::xtb::AlphaBetaOccupation Struct Reference

Split a total electron count into α and β occupations, e.g. More...

#include <occupation.h>

Public Attributes
double	n_alpha {0.0}
double	n_beta {0.0}

Detailed Description

Split a total electron count into α and β occupations, e.g.

(9, 1) → (5, 4). The unpaired count is clamped so β can't go negative.

Member Data Documentation

n_alpha

double occ::xtb::AlphaBetaOccupation::n_alpha {0.0}

n_beta

double occ::xtb::AlphaBetaOccupation::n_beta {0.0}

---

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

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