! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine tabd (nt, occ_loc) !----------------------------------------------------------------------- ! ! This routine is a table (far from being complete) for the total number ! of localized electrons in transition metals or rare earths ! (PPs usually are built on non physical configurations) ! USE kinds, ONLY: DP USE uspp_param, ONLY: psd implicit none real(kind=DP) :: occ_loc ! output: the total number of d electrons integer :: nt ! ! TRANSITION METALS ! if (psd (nt) .eq.'Mn') then occ_loc = 5.d0 elseif (psd (nt) .eq.'Fe') then occ_loc = 6.d0 elseif (psd (nt) .eq.'Co') then occ_loc = 9.d0 elseif (psd (nt) .eq.'Ni') then occ_loc = 8.d0 elseif (psd (nt) .eq.'Cu') then occ_loc = 10.d0 ! ! RARE EARTHS ! elseif (psd (nt) .eq.'Ce') then occ_loc = 2.d0 ! ! OTHER ELEMENTS ! elseif (psd (nt) .eq.'H') then occ_loc = 1.d0 else occ_loc = 0.d0 call errore ('tabd', 'pseudopotential not yet inserted', 1) endif return end subroutine tabd