mirror of https://gitlab.com/QEF/q-e.git
58 lines
1.5 KiB
Fortran
58 lines
1.5 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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subroutine tabd (nt, occ_loc)
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!-----------------------------------------------------------------------
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!
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! This routine is a table (far from being complete) for the total number
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! of localized electrons in transition metals or rare earths
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! (PPs usually are built on non physical configurations)
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!
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USE kinds, ONLY: DP
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USE uspp_param, ONLY: upf
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implicit none
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real(DP) :: occ_loc
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! output: the total number of d electrons
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integer :: nt
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!
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! TRANSITION METALS
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!
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if (upf(nt)%psd .eq.'Mn') then
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occ_loc = 5.d0
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elseif (upf(nt)%psd .eq.'Fe') then
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occ_loc = 6.d0
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elseif (upf(nt)%psd .eq.'Co') then
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occ_loc = 7.d0
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elseif (upf(nt)%psd .eq.'Ni') then
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occ_loc = 8.d0
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elseif (upf(nt)%psd .eq.'Cu') then
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occ_loc = 10.d0
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!
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! RARE EARTHS
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!
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elseif (upf(nt)%psd .eq.'Ce') then
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occ_loc = 2.d0
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!
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! OTHER ELEMENTS
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!
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elseif (upf(nt)%psd .eq.'C') then
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occ_loc = 2.d0
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elseif (upf(nt)%psd .eq.'O') then
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occ_loc = 4.d0
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elseif (upf(nt)%psd .eq.'H') then
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occ_loc = 1.d0
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else
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occ_loc = 0.d0
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call errore ('tabd', 'pseudopotential not yet inserted', 1)
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endif
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return
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end subroutine tabd
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