mirror of https://gitlab.com/QEF/q-e.git
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
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@ -478,11 +478,16 @@ MODULE pw_restart_new
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CALL mp_sum( mill_g, intra_bgrp_comm )
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!
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IF ( ionode ) THEN
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#if defined __HDF5
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#else
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!
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filename = TRIM( dirname ) // '/gvectors.dat'
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CALL write_gvecs( iunpun, filename, dfftp%nr1,dfftp%nr2, dfftp%nr3,&
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ngm_g, gamma_only, mill_g(:,:) )
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!
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#endif
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END IF
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!
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! ... now write wavefunctions and k+G vectors
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@ -628,6 +633,7 @@ MODULE pw_restart_new
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!
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INTEGER, ALLOCATABLE :: igwk(:)
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INTEGER, ALLOCATABLE :: itmp(:)
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INTEGER :: ierr
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!
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!
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ALLOCATE( itmp( npw_g ) )
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@ -660,9 +666,9 @@ MODULE pw_restart_new
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#ifdef __HDF5
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CALL prepare_for_writing_final ( gk_hdf5_write, inter_pool_comm,&
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TRIM(filename)//'.hdf5',ik)
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CALL write_gkhdf5(gk_hdf5_write,xk(:,ik),igwk(1:ngk_g(ik),ik), &
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mill_g(1:3,igwk(1:ngk_g(ik),ik)),ik)
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CALL h5fclose_f(gk_hdf5_write%file_id,error)
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CALL write_gkhdf5(gk_hdf5_write,xk(:,ik),igwk(1:ngk_g(ik)), &
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mill_g(1:3,igwk(1:ngk_g(ik))),ik)
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CALL h5fclose_f(gk_hdf5_write%file_id, ierr )
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#else
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!
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CALL iotk_open_write( iun, FILE = TRIM(filename)//'.dat', &
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