occupation.h File Reference

#include <occ/core/linear_algebra.h>

Include dependency graph for occupation.h:

Classes
struct	occ::xtb::AlphaBetaOccupation
	Split a total electron count into α and β occupations, e.g. More...
struct	occ::xtb::OrbitalFilling

Namespaces
namespace	occ
namespace	occ::xtb

Functions
AlphaBetaOccupation	occ::xtb::alpha_beta_occupation (double n_elec, double n_unpaired)
OrbitalFilling	occ::xtb::fermi_filling (double n_electrons, double kt, const Vec &orbital_energies)
	Fill n_electrons into one spin channel by Fermi-Dirac smearing at electronic temperature kt (this is kB·T in Hartree, not T in Kelvin).