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Yet another recently introduced bug in sym_bands; output in plotband improved 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12402 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2016-05-12 14:22:10 +00:00
parent a651f3c27f
commit 96069d9ca5
2 changed files with 7 additions and 21 deletions
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26
PP/src/plotband.f90
View File

@ -315,19 +315,14 @@ PROGRAM plotband
IF (.NOT.exist_rap) THEN
!
! Here the symmetry analysis has not been done. So simply save the bands
! on output. The odd one from left to right, the even one from right to
! left.
! on output.
!
OPEN (unit=2,file=filename,form='formatted',status='unknown',&
iostat=ios)
! draw bands
DO i=1,nbnd
IF (is_in_range(i)) THEN
IF ( mod(i,2) /= 0) THEN
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=1,nks)
ELSE
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=nks,1,-1)
ENDIF
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=1,nks)
WRITE (2,*)
ENDIF
ENDDO
@ -370,25 +365,16 @@ PROGRAM plotband
IF (is_in_range(i)) THEN
!!!
IF (exist_proj) THEN
IF ( mod(i,2) /= 0) THEN
WRITE (2,'(3f10.4)') (kx(n), e(i,n), sumproj(i,n), &
WRITE (2,'(3f10.4)') (kx(n), e(i,n), sumproj(i,n), &
n=point(ilines),point(ilines+1))
ELSE
WRITE (2,'(3f10.4)') (kx(n), e(i,n), sumproj(i,n), &
n=point(ilines+1),point(ilines),-1)
ENDIF
WRITE (2,*)
ELSE
!!!
IF ( mod(i,2) /= 0) THEN
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=point(ilines),&
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=point(ilines),&
point(ilines+1))
ELSE
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=point(ilines+1), &
point(ilines),-1 )
ENDIF
WRITE (2,*)
ENDIF
WRITE (2,*)
ENDIF
ENDDO
CLOSE (unit = 2)
@ -492,7 +478,7 @@ PROGRAM plotband
ENDDO
ENDDO
ENDIF
WRITE(*,'("bands in xmgr format written to file ",a)') filename
WRITE(*,'("bands in gnuplot/xmgr format written to file ",a)') filename
!
25 CONTINUE
IF (exist_rap) THEN

2
PP/src/sym_band.f90
View File

@ -558,6 +558,7 @@ SUBROUTINE rotate_all_psi(ik,psic,evcr,s,ftau,gk)
nr2x=dfftp%nr2x
nr3x=dfftp%nr3x
nrxx=dfftp%nnr
npw = ngk(ik)
!
ALLOCATE(psir(nrxx))
!
@ -613,7 +614,6 @@ SUBROUTINE rotate_all_psi(ik,psic,evcr,s,ftau,gk)
psic_collect(:,ibnd)=psir_collect(:)
ENDDO
!
npw = ngk(ik)
DO ibnd=1, nbnd
CALL cscatter_sym_many( dfftp, psic_collect, psir, ibnd, nbnd, &
nbnd_proc, start_band_proc )