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quantum-espresso
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bugfix, thanks to GS 

LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4815 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2008-04-16 13:33:43 +00:00
parent 042309653b
commit ccb9711221
1 changed files with 1 additions and 20 deletions
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21
Modules/read_upf_v2.f90
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@ -221,6 +221,7 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
!INTEGER :: nb_=-1,mb_=-1,l_=-1,nmb_=-1
REAL(DP):: zeros(upf%mesh)
LOGICAL :: isnull, found
zeros=0._dp
!
IF (upf%tcoulombp) RETURN
!
@ -328,30 +329,10 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
DO l = abs(ln-lm),ln+lm,2 ! only even terms
CALL iotk_scan_dat(u, 'PP_QIJL'//iotk_index((/nb,mb,l/)),&
upf%qfuncl(:,nmb,l),default=zeros,attr=attr)
! IF (nb_ /= nb .or. mb_ /= mb .or. l_ /= l .or. nmb_ /= nmb) &
! CALL errore('read_upf_v1::read_nonlocal',&
! 'Wrong index for QIJL, expected: '//iotk_index((/nb,mb,l/))//&
! ', found: '//iotk_index((/nb_,mb_,l_/)),1)
! IF(ierr>0) THEN
! CALL iotk_scan_empty(u, 'PP_QIJL'//iotk_index((/nb,mb,l/)),attr=attr)
! CALL iotk_scan_attr(attr, 'is_null', isnull)
! IF(.not. isnull) &
! CALL errore('read_upf_v2::read_nonlocal',&
! 'QIJ'//iotk_index((/nb,mb/))//' not found and not null!',1)
! upf%qfuncl(:,nmb,l) = 0._dp
! ENDIF
ENDDO
ELSE q_with_l
CALL iotk_scan_dat(u, 'PP_QIJ'//iotk_index((/nb,mb/)),&
upf%qfunc(:,nmb),attr=attr,default=zeros)
! IF(ierr>0 .or. .not. found) THEN
! CALL iotk_scan_empty(u, 'PP_QIJ'//iotk_index((/nb,mb/)),attr=attr)
! CALL iotk_scan_attr(attr, 'is_null', isnull)
! IF(.not. isnull) &
! CALL errore('read_upf_v2::read_nonlocal',&
! 'QIJ'//iotk_index((/nb,mb/))//' not found and not null!',1)
! upf%qfunc(:,nmb) = 0._dp
! ENDIF
ENDIF q_with_l
ENDDO
ENDDO