Backward-compatibility with old PP format solved hopefully for good.

Lines like the following, present in old PPs:
'PZ'
read with "read(5,'(a)') dft" yield dft equal to 'PZ' instead of PZ


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7906 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-06-25 14:55:05 +00:00
parent 5ccd7cbdea
commit 846c50b13b
4 changed files with 6 additions and 4 deletions

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@ -1,6 +1,8 @@
Fixed in svn version
* More glitches with new xc functionals: HF, OEP, PZ
* Removed lines in iotk that confused some preprocessors
* More glitches with new xc functionals, compatibility with
previous cases: HF, OEP, PZ
* Variable-cell optimization at fixed volume broke hexagonal symmetry
* NEB: possible problem in parallel execution (if command-line arguments
are not available to all processors) avoided by broadcasting arguments

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@ -33,7 +33,7 @@ subroutine read_ncpp (iunps, np, upf)
!====================================================================
! read norm-conserving PPs
!
read (iunps, '(a)', end=300, err=300, iostat=ios) upf%dft
read (iunps, *, end=300, err=300, iostat=ios) upf%dft
if (upf%dft(1:2) .eq.'**') upf%dft = 'PZ'
read (iunps, *, err=300, iostat=ios) upf%psd, upf%zp, lmax, nlc, &
nnl, upf%nlcc, lloc, bhstype

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@ -1,4 +1,4 @@
PZ
'PZ'
'Si',4.0,2,2,3,.f.,2,.t. ! pseudo BHS
2.16 0.86 1.6054 -0.6054
2.48 2.81 3.09

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@ -79,7 +79,7 @@ SUBROUTINE read_ncpp(iunps)
CHARACTER (len=255) line
EXTERNAL qe_erf
READ(iunps, '(a)', end=300, err=300 ) dft_
READ(iunps, *, end=300, err=300 ) dft_
IF (dft_(1:2)=='**') dft_ = 'PZ'
READ (iunps, *, err=300) psd_, zp_, lmax_, nlc, nnl, nlcc_, &