mirror of https://gitlab.com/QEF/q-e.git
Added a small program to read the projections on the atomic wavefunctions file
and select the bands according to these projections. Small bug fix in plotband.f90. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3359 c92efa57-630b-4861-b058-cf58834340f0
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dalcorso
parent
1b02c150c9
commit
428d9fa4a9
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@ -281,7 +281,8 @@ PWOBJS = \
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TLDEPS= bindir mods libs pw
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all : tldeps average.x bands.x dos.x efg.x plotband.x plotrho.x wfdd.x \
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all : tldeps average.x bands.x dos.x efg.x plotband.x plotproj.x \
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plotrho.x wfdd.x \
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pmw.x pp.x projwfc.x pw2casino.x pw2wannier90.x pw_export.x \
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voronoy.x initial_state.x dipole.x sumpdos.x plan_avg.x pw2gw.x
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@ -321,6 +322,11 @@ plotband.x : plotband.o $(PPOBJS) $(PWOBJS) $(MODULES) $(LIBOBJS)
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plotband.o $(PPOBJS) $(PWOBJS) $(MODULES) $(LIBOBJS) $(LIBS)
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- ( cd ../bin ; ln -fs ../PP/$@ . )
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plotproj.x : plotproj.o $(PPOBJS) $(PWOBJS) $(MODULES) $(LIBOBJS)
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$(MPIF90) $(LDFLAGS) -o $@ \
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plotproj.o $(PPOBJS) $(PWOBJS) $(MODULES) $(LIBOBJS) $(LIBS)
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- ( cd ../bin ; ln -fs ../PP/$@ . )
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plotrho.x : plotrho.o $(PPOBJS) $(PWOBJS) $(MODULES) $(LIBOBJS)
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$(MPIF90) $(LDFLAGS) -o $@ \
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plotrho.o $(PPOBJS) $(PWOBJS) $(MODULES) $(LIBOBJS) $(LIBS)
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@ -133,6 +133,10 @@ program read_bands
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sqrt( k1(1)*k1(1) + k1(2)*k1(2) + k1(3)*k1(3) ) / &
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sqrt( k2(1)*k2(1) + k2(2)*k2(2) + k2(3)*k2(3) )
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high_symmetry(n) = abs(ps-1.0) .gt.1.0e-4
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!
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! The gamma point is a high symmetry point
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!
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if (k(1,n)**2+k(2,n)**2+k(3,n)**2 < 1.0e-4) high_symmetry(n)=.true.
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end if
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if (high_symmetry(n)) then
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@ -0,0 +1,166 @@
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!
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! Copyright (C) 2006 QUANTUM-ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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PROGRAM plotproj
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!
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! This small program is used to select the band eigenvalues whose
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! wavefunctions projected on atomic wavefunctions have projections larger
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! than a given threshold. It requires two input files. The first is a
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! file with the band eigenvalues, written in the output of pw.x.
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! The input file with the bands has the following format:
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! nbnd, nks ! number of bands, number of k points
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! --- blank line
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! kvector coordinates
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! --- blank line
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! bands eigenvalues
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! ...
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! --- blank line
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! kvector coordinates
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! --- blank line
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! bands eigenvalues
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! ...
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!
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! The second file is written by the projwfc.x program with the option
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! lsym=.false.
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!
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! The input of this program is:
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! filename ! name of the file with the band eigenvalues
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! filename1 ! name of the file with the projections
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! fileout ! name of the output file where the bands are written
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! ncri ! number of criterions for selecting the bands
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! for each criterion
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! first_atomic_wfc, last_atomic_wfc, threshold !the band is selected if the
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! sum of the projections on
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! the atomic wavefunctions between
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! first_atomic_wfc and
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! last_atomic_wfc is larger than
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! threshold.
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!
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#include "f_defs.h"
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USE kinds, ONLY : DP
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IMPLICIT NONE
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REAL(DP), ALLOCATABLE :: e(:,:), k(:,:), kx(:)
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INTEGER :: nks = 0, nbnd = 0, ios, n, i, ibnd, na, idum, nat, &
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natomwfc, nwfc, ntyp, ncri, icri
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LOGICAL, ALLOCATABLE :: toplot(:,:)
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CHARACTER(LEN=256) :: filename, filename1
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REAL(DP) :: psum
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REAL(DP), ALLOCATABLE :: proj(:,:,:), threshold(:)
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INTEGER, ALLOCATABLE :: first_atomic_wfc(:), last_atomic_wfc(:)
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CALL get_file ( filename )
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OPEN(UNIT=1,FILE=filename,FORM='formatted',status='old',iostat=ios)
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IF (ios.NE.0) STOP 'Error opening band file '
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READ(1,*, err=20, iostat=ios) nbnd, nks
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IF (nks <= 0 .OR. nbnd <= 0 ) THEN
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STOP 'Error reading file header'
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ELSE
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PRINT '("Reading ",i4," bands at ",i4," k-points")', nbnd, nks
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END IF
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ALLOCATE (e(nbnd,nks))
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ALLOCATE (k(3,nks))
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ALLOCATE (kx(nks))
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ALLOCATE (toplot(nbnd,nks))
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DO n=1,nks
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READ(1, *, ERR=20, IOSTAT=ios)
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READ(1, '(13x,3f7.4)', ERR=20, IOSTAT=ios) (k(i,n), i=1,3)
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READ(1, *, ERR=20, IOSTAT=ios)
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READ(1, '(2x,8f9.4)', END=20, ERR=20) (e(i,n),i=1,nbnd)
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IF (n==1) THEN
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kx(n) = SQRT (k(1,1)**2 + k(2,1)**2 + k(3,1)**2)
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ELSE
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kx(n) = kx(n-1) + SQRT ( (k(1,n)-k(1,n-1))**2 + &
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(k(2,n)-k(2,n-1))**2 + &
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(k(3,n)-k(3,n-1))**2 )
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END IF
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END DO
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20 IF (ios.ne.0) STOP "problem reading files"
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CLOSE(UNIT=1)
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CALL get_file ( filename1 )
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OPEN(UNIT=1, FILE=filename1, FORM='formatted', STATUS='old', IOSTAT=ios)
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IF (ios.ne.0) STOP 'Error opening projection file '
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READ(1, *, ERR=20, IOSTAT=ios)
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READ (1, '(8i8)', ERR=20, IOSTAT=ios) idum, idum, idum, idum, idum, &
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idum, nat, ntyp
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DO i=1,2+nat+ntyp
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READ(1, *, ERR=20, IOSTAT=ios)
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ENDDO
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READ (1, '(3i8)',ERR=20, IOSTAT=ios) natomwfc, nks, nbnd
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READ (1, *, ERR=20, IOSTAT=ios)
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ALLOCATE( proj(natomwfc,nbnd,nks) )
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DO nwfc = 1, natomwfc
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READ(1, *, ERR=20, IOSTAT=ios)
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DO n=1,nks
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DO ibnd=1,nbnd
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READ(1, '(2i8,f20.10)', ERR=20, IOSTAT=ios) idum,idum,proj(nwfc,ibnd,n)
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END DO
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END DO
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END DO
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CLOSE(1)
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PRINT '("output file > ",$)'
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READ(5,'(a)', END=25, ERR=25) filename
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IF (filename == ' ' ) THEN
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PRINT '("skipping ...")'
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GO TO 25
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END IF
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OPEN (UNIT=2,FILE=filename,FORM='formatted',STATUS='unknown',IOSTAT=ios)
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IF (ios.ne.0) STOP "Error opening output file "
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READ(5, *, ERR=20, IOSTAT=ios) ncri
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IF (ncri<1) STOP '("no orbital given ...")'
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ALLOCATE(first_atomic_wfc(ncri))
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ALLOCATE(last_atomic_wfc(ncri))
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ALLOCATE(threshold(ncri))
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DO icri=1,ncri
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READ(5, *, ERR=20, IOSTAT=ios) first_atomic_wfc(icri), &
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last_atomic_wfc(icri), threshold(icri)
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IF (first_atomic_wfc(icri)>nwfc .OR. last_atomic_wfc(icri)>nwfc .OR. &
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first_atomic_wfc(icri)<1 .OR. &
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last_atomic_wfc(icri)<first_atomic_wfc(icri) ) THEN
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PRINT '("Problem with ...",i5)', icri
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GO TO 25
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END IF
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END DO
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toplot=.FALSE.
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DO i=1,nbnd
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DO n=1,nks
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DO icri=1,ncri
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psum=0.d0
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DO nwfc=first_atomic_wfc(icri),last_atomic_wfc(icri)
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psum=psum+ABS(proj(nwfc,i,n))
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END DO
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toplot(i,n)=toplot(i,n).OR.(psum > threshold(icri))
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END DO
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END DO
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END DO
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DO i=1,nbnd
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DO n=1,nks
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IF (toplot(i,n)) WRITE (2,'(2f10.4)') kx(n), e(i,n)
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END DO
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END DO
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CLOSE (UNIT = 2)
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25 CONTINUE
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END PROGRAM plotproj
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