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quantum-espresso
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Compilation problems after recent commits. Postprocessing codes were not 

working any more.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7371 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2010-12-31 09:44:18 +00:00
parent 7dc11a6829
commit 792f15fbd8
3 changed files with 8 additions and 5 deletions
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3
PP/average.f90
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@ -49,6 +49,7 @@ PROGRAM average
USE gvecs, ONLY : doublegrid, gcutms, dual
USE wvfct, ONLY : ecutwfc
USE grid_dimensions, ONLY : nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
USE grid_subroutines, ONLY : realspace_grids_init
USE smooth_grid_dimensions,ONLY: nr1s, nr2s, nr3s
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE lsda_mod, ONLY : nspin
@ -175,7 +176,7 @@ PROGRAM average
CALL volume (alat, at (1, 1), at (1, 2), at (1, 3), omega)
CALL set_fft_dim( )
CALL realspace_grids_init (at, bg(1,1), bg(1,2), bg(1,3), gcutm, gcutms )
CALL allocate_fft ( )
!

4
PP/chdens.f90
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@ -27,6 +27,7 @@ SUBROUTINE chdens (filplot,plot_num)
USE fft_interfaces, ONLY : fwfft
USE gvect
USE grid_dimensions, ONLY: nr1,nr2,nr3, nr1x,nr2x,nr3x, nrxx
USE grid_subroutines, ONLY : realspace_grids_init
USE gvecs
USE wvfct, ONLY: ecutwfc
USE wavefunctions_module, ONLY: psic
@ -239,8 +240,7 @@ SUBROUTINE chdens (filplot,plot_num)
CALL recips (at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
CALL volume (alat, at(1,1), at(1,2), at(1,3), omega)
CALL set_fft_dim
CALL realspace_grids_init (at, bg(1,1), bg(1,2), bg(1,3), gcutm, gcutms )
ENDIF
ALLOCATE (rhor(nr1x*nr2x*nr3x))

6
PW/read_file.f90
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@ -29,10 +29,11 @@ SUBROUTINE read_file()
USE cellmd, ONLY : cell_factor, lmovecell
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
USE gvect, ONLY : gg, ngm, g, &
USE grid_subroutines, ONLY : realspace_grids_init
USE gvect, ONLY : gg, ngm, g, gcutm, &
eigts1, eigts2, eigts3, nl, gstart
USE grid_dimensions, ONLY : nr1, nr2, nr3
USE gvecs, ONLY : ngms, nls
USE gvecs, ONLY : ngms, nls, gcutms
USE spin_orb, ONLY : lspinorb, domag
USE scf, ONLY : rho, rho_core, rhog_core, v
USE wavefunctions_module, ONLY : psic
@ -113,6 +114,7 @@ SUBROUTINE read_file()
!-------------------------------------------------------------------------------
!
CALL set_dimensions()
CALL realspace_grids_init (at, bg(1,1), bg(1,2), bg(1,3), gcutm, gcutms )
!
! ... check whether LSDA
!