mirror of https://gitlab.com/QEF/q-e.git
31 lines
718 B
Fortran
31 lines
718 B
Fortran
!
|
|
! 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 .
|
|
!
|
|
integer function set_hubbard_l(psd) result (hubbard_l)
|
|
!
|
|
implicit none
|
|
character(len=2) :: psd
|
|
!
|
|
! TRANSITION METALS
|
|
!
|
|
if (psd.eq.'V' .or. psd.eq.'Cr' .or. psd .eq.'Mn' .or. psd.eq.'Fe' .or. &
|
|
psd.eq.'Co' .or. psd.eq.'Ni' .or. psd .eq.'Cu' ) then
|
|
hubbard_l = 2
|
|
!
|
|
! RARE EARTHS
|
|
!
|
|
elseif (psd .eq.'Ce') then
|
|
hubbard_l = 3
|
|
!
|
|
else
|
|
hubbard_l = -1
|
|
call error ('set_hubbard_l','pseudopotential not yet inserted', 1)
|
|
endif
|
|
return
|
|
|
|
end function set_Hubbard_l
|