mirror of https://gitlab.com/QEF/q-e.git
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
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@ -19,7 +19,7 @@ subroutine readpp
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USE atom, ONLY : msh, rgrid
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USE uspp_param, ONLY : newpseudo
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USE ions_base, ONLY : ntyp => nsp
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USE funct, ONLY : get_iexch, get_icorr, get_igcx, get_igcc
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USE funct, ONLY : get_iexch, get_icorr, get_igcx, get_igcc, get_inlc
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USE io_files, ONLY : pseudo_dir, psfile
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USE io_global, ONLY : stdout
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USE ions_base, ONLY : zv
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@ -37,7 +37,7 @@ subroutine readpp
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real(DP), allocatable :: chi2r(:)
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real(DP):: norm
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integer :: iunps, isupf, l, nt, nb, ir, ios
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integer :: iexch_, icorr_, igcx_, igcc_
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integer :: iexch_, icorr_, igcx_, igcc_, inlc_
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integer, external :: pseudo_type
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!
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iunps = 4
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@ -90,7 +90,7 @@ subroutine readpp
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file_pseudo = pseudo_dir (1:l) //psfile (nt)
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endif
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write (stdout,'(10x,a,/15x,a)') "Reading PseudoPotential from ",trim(file_pseudo)
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!
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! Try to open the pseudo
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!
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@ -161,9 +161,11 @@ subroutine readpp
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icorr_ = get_icorr()
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igcx_ = get_igcx()
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igcc_ = get_igcc()
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inlc_ = get_inlc()
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else
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if ( iexch_ /= get_iexch() .or. icorr_ /= get_icorr() .or. &
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igcx_ /= get_igcx() .or. igcc_ /= get_igcc() ) then
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igcx_ /= get_igcx() .or. igcc_ /= get_igcc() .or. &
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inlc_ /= get_inlc() ) then
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CALL errore( 'readpp','inconsistent DFT read',nt)
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end if
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end if
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@ -312,7 +314,7 @@ SUBROUTINE check_atwfc_norm(nt)
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end do
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deallocate (work, gi )
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if ( LEN_TRIM(renorm) > 0 ) WRITE( stdout, &
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'(5x,"file ",a,": wavefunction(s) ",a," renormalized")') &
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'(15x,"file ",a,": wavefunction(s) ",a," renormalized")') &
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trim(psfile(nt)),trim(renorm)
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return
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end subroutine check_atwfc_norm
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