mirror of https://gitlab.com/QEF/q-e.git
78 lines
2.5 KiB
Fortran
78 lines
2.5 KiB
Fortran
!
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! Copyright (C) 2004 Vanderbilt's group at Rutgers University, NJ
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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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! Modified by PG - Oct.2007: removed obsolete comments
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!--------------------------------------------------------------------------
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subroutine qvan3(iv,jv,is,qg,ylm_k,qr)
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!--------------------------------------------------------------------------
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!
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! calculate qg = SUM_LM (-I)^L AP(LM,iv,jv) YR_LM QRAD(iv,jv,L,is)
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USE kinds, ONLY: DP
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USE ions_base, ONLY : ntyp => nsp
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USE us, ONLY: dq, qrad
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USE uspp_param, ONLY: lmaxq, nbetam
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USE uspp, ONLY: nlx, lpl, lpx, ap, indv, nhtol, nhtolm
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implicit none
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integer :: iv,jv,is
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complex(DP) :: qg,sig
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real(DP) :: ylm_k(lmaxq*lmaxq)
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real(DP) :: qr(nbetam,nbetam,lmaxq,ntyp)
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integer ivs,jvs,ivl,jvl,lp,l,i
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ivs = indv(iv,is)
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jvs = indv(jv,is)
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ivl = nhtolm(iv,is)
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jvl = nhtolm(jv,is)
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if (ivs > nbetam .OR. jvs > nbetam) &
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call errore (' qvan ', ' wrong dimensions (1)', MAX(ivs,jvs))
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if (ivl > nlx .OR. jvl > nlx) &
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call errore (' qvan ', ' wrong dimensions (2)', MAX(ivl,jvl))
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qg = (0.0d0,0.0d0)
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!odl Write(*,*) 'QVAN3 -- ivs jvs = ',ivs,jvs
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!odl Write(*,*) 'QVAN3 -- ivl jvl = ',ivl,jvl
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do i=1,lpx(ivl,jvl)
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!odl Write(*,*) 'QVAN3 -- i = ',i
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lp = lpl(ivl,jvl,i)
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!odl Write(*,*) 'QVAN3 -- lp = ',lp
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! EXTRACTION OF ANGULAR MOMENT L FROM LP:
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if (lp.eq.1) then
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l = 1
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else if ((lp.ge.2) .and. (lp.le.4)) then
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l = 2
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else if ((lp.ge.5) .and. (lp.le.9)) then
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l = 3
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else if ((lp.ge.10).and.(lp.le.16)) then
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l = 4
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else if ((lp.ge.17).and.(lp.le.25)) then
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l = 5
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else if ((lp.ge.26).and.(lp.le.36)) then
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l = 6
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else if ((lp.ge.37).and.(lp.le.49)) then
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l = 7
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else if (lp.gt.49) then
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call errore(' qvan3 ',' l not programmed ',lp)
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end if
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sig = (0.d0,-1.d0)**(l-1)
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sig = sig * ap(lp,ivl,jvl)
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!odl Write(*,*) 'QVAN3 -- sig = ',sig
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! WRITE( stdout,*) 'qvan3',ng1,LP,L,ivs,jvs
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qg = qg + sig * ylm_k(lp) * qr(ivs,jvs,l,is)
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end do
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return
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end subroutine qvan3
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