From 8e111756710e14ae6e3d34036d79b8c3f68f7e94 Mon Sep 17 00:00:00 2001 From: kucukben Date: Thu, 26 May 2011 12:37:10 +0000 Subject: [PATCH] check for inconsistency in DFT added also for nonlocal correlation (in principle redundant as the check is now already made inside set_dft_from_name). Added an output line specifying which pseudo is being read. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7823 c92efa57-630b-4861-b058-cf58834340f0 --- PW/read_pseudo.f90 | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/PW/read_pseudo.f90 b/PW/read_pseudo.f90 index f6390e8bf..7fea49141 100644 --- a/PW/read_pseudo.f90 +++ b/PW/read_pseudo.f90 @@ -19,7 +19,7 @@ subroutine readpp USE atom, ONLY : msh, rgrid USE uspp_param, ONLY : newpseudo USE ions_base, ONLY : ntyp => nsp - USE funct, ONLY : get_iexch, get_icorr, get_igcx, get_igcc + USE funct, ONLY : get_iexch, get_icorr, get_igcx, get_igcc, get_inlc USE io_files, ONLY : pseudo_dir, psfile USE io_global, ONLY : stdout USE ions_base, ONLY : zv @@ -37,7 +37,7 @@ subroutine readpp real(DP), allocatable :: chi2r(:) real(DP):: norm integer :: iunps, isupf, l, nt, nb, ir, ios - integer :: iexch_, icorr_, igcx_, igcc_ + integer :: iexch_, icorr_, igcx_, igcc_, inlc_ integer, external :: pseudo_type ! iunps = 4 @@ -90,7 +90,7 @@ subroutine readpp file_pseudo = pseudo_dir (1:l) //psfile (nt) endif - + write (stdout,'(10x,a,/15x,a)') "Reading PseudoPotential from ",trim(file_pseudo) ! ! Try to open the pseudo ! @@ -161,9 +161,11 @@ subroutine readpp icorr_ = get_icorr() igcx_ = get_igcx() igcc_ = get_igcc() + inlc_ = get_inlc() else if ( iexch_ /= get_iexch() .or. icorr_ /= get_icorr() .or. & - igcx_ /= get_igcx() .or. igcc_ /= get_igcc() ) then + igcx_ /= get_igcx() .or. igcc_ /= get_igcc() .or. & + inlc_ /= get_inlc() ) then CALL errore( 'readpp','inconsistent DFT read',nt) end if end if @@ -312,7 +314,7 @@ SUBROUTINE check_atwfc_norm(nt) end do deallocate (work, gi ) if ( LEN_TRIM(renorm) > 0 ) WRITE( stdout, & - '(5x,"file ",a,": wavefunction(s) ",a," renormalized")') & + '(15x,"file ",a,": wavefunction(s) ",a," renormalized")') & trim(psfile(nt)),trim(renorm) return end subroutine check_atwfc_norm