2003-01-20 05:58:50 +08:00
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!
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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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2003-02-10 16:58:33 +08:00
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subroutine tabd (nt, occ_loc)
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2004-01-15 23:50:19 +08:00
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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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2004-01-23 23:08:03 +08:00
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USE kinds, ONLY: DP
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The following pseudopotential-related variables in module uspp_param:
zp, psd, dion, betar, jjj, qqq, qfunc, qfcoef, vloc_at, rinner,
nbeta, kkbeta, nqf, nqlc, lll, tvanp
have been replaced by the corresponding variables in structure 'upf'.
There shouldn't be any side effects, but who knows. There is still a
copy of the above variables that will be removed sooner or later.
Basically : variable([i,j,k,..,]n) => upf(n)%variable [(i,j,k,..)]
Note that upf%qfunc has for the time being three indices instead of two,
and that upf%kkbeta is the analogous of kkbeta and not what it used to be.
The logic of this operation will be clearer when it will be completed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4308 c92efa57-630b-4861-b058-cf58834340f0
2007-10-05 17:26:23 +08:00
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USE uspp_param, ONLY: upf
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2004-01-15 23:50:19 +08:00
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implicit none
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2005-08-28 22:09:42 +08:00
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real(DP) :: occ_loc
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2004-01-15 23:50:19 +08:00
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! output: the total number of d electrons
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2003-01-20 05:58:50 +08:00
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2004-01-15 23:50:19 +08:00
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integer :: nt
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2009-05-08 16:28:39 +08:00
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SELECT CASE( TRIM(ADJUSTL(upf(nt)%psd)) )
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!
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! TRANSITION METALS
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!
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CASE( 'Mn' )
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occ_loc = 5.d0
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!
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CASE( 'Fe' )
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occ_loc = 6.d0
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!
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CASE( 'Co' )
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occ_loc = 7.d0
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!
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CASE( 'Ni' )
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occ_loc = 8.d0
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!
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CASE( 'Cu' )
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occ_loc = 10.d0
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2004-01-15 23:50:19 +08:00
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!
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! RARE EARTHS
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!
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2009-05-08 16:28:39 +08:00
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CASE( 'Ce' )
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occ_loc = 2.d0
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2004-01-15 23:50:19 +08:00
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!
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! OTHER ELEMENTS
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!
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2009-05-08 16:28:39 +08:00
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CASE( 'C' )
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occ_loc = 2.d0
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!
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CASE( 'O' )
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occ_loc = 4.d0
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!
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CASE( 'H' )
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occ_loc = 1.d0
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!
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! NOT INSERTED
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!
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CASE DEFAULT
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occ_loc = 0.d0
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call errore ('tabd', 'pseudopotential not yet inserted', 1)
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!
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END SELECT
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2004-01-15 23:50:19 +08:00
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return
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2003-01-20 05:58:50 +08:00
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end subroutine tabd
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