qs_fod.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_fod
	Fractional occupation number weighted density (Grimme and Hansen).

Functions/Subroutines
pure real(dp) function, dimension(size(occupation)), public	qs_fod::fod_weights (occupation, eigenvalues, mu, maxocc)
	Hole weights below the chemical potential, particle weights above it.
subroutine, public	qs_fod::qs_fod_validate (input, logger, qs_env)
	Reject unsupported FOD settings before starting an expensive SCF calculation.
subroutine, public	qs_fod::qs_scf_post_fod (input, logger, qs_env, output_unit)
	Print the orbital FOD sum and, optionally, its real-space density.