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Problem fix: the Berry phase routine did not support the US PPs and 

the PAW dataset generated by the ld1 code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5093 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2008-07-31 14:10:35 +00:00
parent c7a918361f
commit 09e514737c
1 changed files with 16 additions and 7 deletions
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23
PW/bp_calc_btq.f90
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@ -25,7 +25,7 @@ SUBROUTINE calc_btq(ql,qr_k,idbes)
REAL(DP) :: ql, qr_k(nbetam,nbetam,lmaxq,ntyp)
INTEGER :: idbes
!
INTEGER :: i, np, l, ilmin, ilmax, iv, jv, ijv
INTEGER :: i, np, l, ilmin, ilmax, iv, jv, ijv, ilast
REAL(DP) :: qrk
REAL(DP), ALLOCATABLE :: jl(:), aux(:)
!
@ -42,13 +42,22 @@ SUBROUTINE calc_btq(ql,qr_k,idbes)
! only need to calculate for l=lmin,lmin+2 ...lmax-2,lmax
DO l = ilmin,ilmax,2
aux(:) = 0.0_DP
DO i = upf(np)%kkbeta,2,-1
IF (rgrid(np)%r(i) .LT. upf(np)%rinner(l+1)) GOTO 100
aux(i) = upf(np)%qfunc(i,ijv)
ENDDO
100 CALL setqf ( upf(np)%qfcoef(1,l+1,iv,jv), aux(1), &
rgrid(np)%r, upf(np)%nqf, l, i )
IF (upf(np)%q_with_l .or. upf(np)%tpawp) then
aux(1:upf(np)%kkbeta) = &
upf(np)%qfuncl(1:upf(np)%kkbeta,ijv,l)
ELSE
DO i = 1, upf(np)%kkbeta
IF (rgrid(np)%r(i) >=upf(np)%rinner (l+1) ) THEN
aux (i) = upf(np)%qfunc(i,ijv)
ELSE
ilast = i
ENDIF
ENDDO
IF ( upf(np)%rinner (l+1) > 0.0_dp) &
CALL setqf ( upf(np)%qfcoef(1,l+1,iv,jv), aux(1), &
rgrid(np)%r, upf(np)%nqf, l, ilast )
ENDIF
IF (idbes == 1) THEN
!
CALL sph_dbes( upf(np)%kkbeta, rgrid(np)%r, ql, l, jl )