fermi_utils.F File Reference

#include "base/base_uses.f90"

Go to the source code of this file.

Modules
module	fermi_utils
	deal with the Fermi distribution, compute it, fix mu, get derivs

Functions/Subroutines
subroutine, public	fermi_utils::fermi (f, N, kTS, e, mu, T, maxocc, estate, festate)
	returns occupations according to Fermi-Dirac statistics for a given set of energies and fermi level. Note that singly occupied orbitals are assumed More...
subroutine, public	fermi_utils::fermifixed (f, mu, kTS, e, N, T, maxocc, estate, festate)
	returns occupations according to Fermi-Dirac statistics for a given set of energies and number of electrons. Note that singly occupied orbitals are assumed. could fail if the fermi level lies out of the range of eigenvalues (to be fixed) More...
subroutine, public	fermi_utils::fermikp (f, mu, kTS, e, nel, wk, t, maxocc)
	Bisection search to find mu for a given nel (kpoint case) More...
subroutine, public	fermi_utils::fermikp2 (f, mu, kTS, e, nel, wk, t)
	Bisection search to find mu for a given nel (kpoint case) More...
subroutine, public	fermi_utils::fermifixedderiv (dfde, f, mu, kTS, e, N, T, maxocc, l, estate, festate)
	returns f and dfde for a given set of energies and number of electrons it is a numerical derivative, trying to use a reasonable step length it ought to yield an accuracy of approximately EPSILON()^(2/3) (~10^-11) l ~ 10*T yields best accuracy Note that singly occupied orbitals are assumed. To be fixed: this could be parallellized for better efficiency More...