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
This commit is contained in:
kucukben 2011-05-26 12:37:10 +00:00
parent b4cd2c9e41
commit 8e11175671
1 changed files with 7 additions and 5 deletions

View File

@ -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