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syntax error fixed; prepare for write gvectors.hdf5 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12896 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
pietrodelugas 2016-09-01 07:08:32 +00:00
parent 9426c337f1
commit 2143f5ff86
1 changed files with 9 additions and 3 deletions
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12
PW/src/pw_restart_new.f90
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@ -478,11 +478,16 @@ MODULE pw_restart_new
CALL mp_sum( mill_g, intra_bgrp_comm )
!
IF ( ionode ) THEN
#if defined __HDF5
#else
!
filename = TRIM( dirname ) // '/gvectors.dat'
CALL write_gvecs( iunpun, filename, dfftp%nr1,dfftp%nr2, dfftp%nr3,&
ngm_g, gamma_only, mill_g(:,:) )
!
#endif
END IF
!
! ... now write wavefunctions and k+G vectors
@ -628,6 +633,7 @@ MODULE pw_restart_new
!
INTEGER, ALLOCATABLE :: igwk(:)
INTEGER, ALLOCATABLE :: itmp(:)
INTEGER :: ierr
!
!
ALLOCATE( itmp( npw_g ) )
@ -660,9 +666,9 @@ MODULE pw_restart_new
#ifdef __HDF5
CALL prepare_for_writing_final ( gk_hdf5_write, inter_pool_comm,&
TRIM(filename)//'.hdf5',ik)
CALL write_gkhdf5(gk_hdf5_write,xk(:,ik),igwk(1:ngk_g(ik),ik), &
mill_g(1:3,igwk(1:ngk_g(ik),ik)),ik)
CALL h5fclose_f(gk_hdf5_write%file_id,error)
CALL write_gkhdf5(gk_hdf5_write,xk(:,ik),igwk(1:ngk_g(ik)), &
mill_g(1:3,igwk(1:ngk_g(ik))),ik)
CALL h5fclose_f(gk_hdf5_write%file_id, ierr )
#else
!
CALL iotk_open_write( iun, FILE = TRIM(filename)//'.dat', &