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Fixing KCW io when using HDF5. The new hdf5 implementation is used now.

This commit is contained in:
Nicola Colonna 2022-06-03 15:12:29 +02:00
parent 5f4a223f0d
commit 98c978e49e
1 changed files with 75 additions and 37 deletions
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112
KCW/src/kcw_io_new.f90
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@ -38,9 +38,10 @@ MODULE io_kcw
! ... on a single proc.
!
USE mp, ONLY : mp_get, mp_sum, mp_rank, mp_size
#if defined __HDF5
USE hdf5_qe, ONLY : write_rho_hdf5, h5fclose_f, &
prepare_for_writing_final, add_attributes_hdf5, rho_hdf5_write
#if defined(__HDF5)
USE qeh5_base_module, ONLY : qeh5_file, qeh5_dataset, qeh5_openfile, qeh5_open_dataset, &
qeh5_add_attribute, qeh5_write_dataset, qeh5_close, qeh5_set_space, &
qeh5_set_file_hyperslab
#endif
USE fft_types
!
@ -64,7 +65,12 @@ MODULE io_kcw
io_group_id, io_group2, io_group3
INTEGER, EXTERNAL :: find_free_unit
!
#if defined(__HDF5)
TYPE (qeh5_file) :: h5file
TYPE (qeh5_dataset) :: rhowann_dset
!
#endif
!
my_group_id = mp_rank( inter_group_comm )
me_group = fft_desc%mype ; me_group2 = fft_desc%mype2 ; me_group3 = fft_desc%mype3
@ -80,12 +86,11 @@ MODULE io_kcw
rhounit = find_free_unit ()
!
IF ( ionode ) THEN
#if defined __HDF5
rho_file_hdf5 = TRIM( file_base ) // '.hdf5'
CALL prepare_for_writing_final(rho_hdf5_write, 0 ,rho_file_hdf5)
CALL add_attributes_hdf5(rho_hdf5_write,nr1,"nr1")
CALL add_attributes_hdf5(rho_hdf5_write,nr2,"nr2")
CALL add_attributes_hdf5(rho_hdf5_write,nr3,"nr3")
#if defined(__HDF5)
CALL qeh5_openfile(h5file, TRIM(file_base)//'.hdf5',action = 'write')
CALL qeh5_add_attribute( h5file%id, "nr1", nr1 )
CALL qeh5_add_attribute( h5file%id, "nr2", nr2 )
CALL qeh5_add_attribute( h5file%id, "nr3", nr3 )
#else
IF (rho_binary) OPEN (rhounit, FILE=rho_file, IOSTAT=ierr, FORM='unformatted')
IF (.NOT. rho_binary) OPEN (rhounit, FILE=rho_file, IOSTAT=ierr, FORM='formatted')
@ -93,7 +98,7 @@ MODULE io_kcw
#endif
END IF
!
#if !defined __HDF5
#if !defined(__HDF5)
IF ( ionode ) THEN
!
IF (rho_binary) THEN
@ -106,8 +111,17 @@ MODULE io_kcw
#endif
!
ALLOCATE( rho_plane( nr1*nr2 ) )
rho_plane = (0.D0, 0.D0)
ALLOCATE( kowner( nr3 ) )
!
#if defined(__HDF5)
IF ( ionode ) THEN
CALL qeh5_set_space ( rhowann_dset, rho_plane(1), 2, [nr1*nr2, nr3], MODE = 'f')
CALL qeh5_set_space ( rhowann_dset, rho_plane(1), 1, [nr1*nr2], MODE = 'm')
CALL qeh5_open_dataset (h5file, rhowann_dset, ACTION = 'write', NAME = 'rhowann' )
END IF
#endif
!
! ... find the index of the group (pool) that will write rho
!
io_group_id = 0
@ -164,8 +178,10 @@ MODULE io_kcw
CALL mp_get( rho_plane, rho_plane, me_group3, io_group3, kowner(k), k, fft_desc%comm3 )
!
IF ( ionode ) THEN
#if defined __HDF5
CALL write_rho_hdf5(rho_hdf5_write,k,rho_plane)
#if defined(__HDF5)
CALL qeh5_set_file_hyperslab ( rhowann_dset, OFFSET = [0,k-1], COUNT = [2*nr1*nr2,1] )
CALL qeh5_write_dataset ( rho_plane, rhowann_dset)
write(*,*) "NICOLA", rho_plane(1:3)
#else
!
IF (rho_binary) THEN
@ -187,8 +203,9 @@ MODULE io_kcw
DEALLOCATE( kowner )
!
IF ( ionode ) THEN
#if defined __HDF5
CALL h5fclose_f(rho_hdf5_write%file_id,ierr)
#if defined(__HDF5)
CALL qeh5_close (rhowann_dset)
CALL qeh5_close (h5file)
#else
CLOSE (rhounit, STATUS='keep')
#endif
@ -209,9 +226,8 @@ MODULE io_kcw
USE io_global, ONLY : ionode, ionode_id
USE mp_images, ONLY : intra_image_comm
USE mp, ONLY : mp_put, mp_sum, mp_rank, mp_size
#if defined __HDF5
USE hdf5_qe, ONLY : read_rho_hdf5, read_attributes_hdf5, &
prepare_for_reading_final, h5fclose_f, rho_hdf5_write, hdf5_type
#if defined(__HDF5)
USE qeh5_base_module
#endif
USE fft_types
USE io_files, ONLY : check_file_exist
@ -232,11 +248,13 @@ MODULE io_kcw
INTEGER, ALLOCATABLE :: kowner(:)
LOGICAL :: exst
INTEGER, EXTERNAL :: find_free_unit
#if defined(__HDF5)
TYPE(hdf5_type),ALLOCATABLE :: h5desc
#endif
CHARACTER(LEN=256) :: string
CHARACTER(LEN=10) :: rho_extension
#if defined(__HDF5)
INTEGER :: nr1_, nr2_, nr3_
TYPE (qeh5_file) :: h5file
TYPE (qeh5_dataset) :: rhowann_dset
#endif
!
me_group = fft_desc%mype ; me_group2 = fft_desc%mype2 ; me_group3 = fft_desc%mype3
nproc_group = fft_desc%nproc ; nproc_group2 = fft_desc%nproc2 ; nproc_group3 = fft_desc%nproc3
@ -259,29 +277,45 @@ MODULE io_kcw
#endif
!
IF ( ionode ) THEN
#if defined (__HDF5)
ALLOCATE ( h5desc)
CALL prepare_for_reading_final(h5desc, 0 ,rho_file_hdf5)
CALL read_attributes_hdf5(h5desc, nr1_,"nr1")
CALL read_attributes_hdf5(h5desc, nr2_,"nr2")
CALL read_attributes_hdf5(h5desc, nr3_,"nr3")
#if defined(__HDF5)
!ALLOCATE ( h5desc)
!CALL prepare_for_reading_final(h5desc, 0 ,rho_file_hdf5)
!CALL read_attributes_hdf5(h5desc, nr1_,"nr1")
!CALL read_attributes_hdf5(h5desc, nr2_,"nr2")
!CALL read_attributes_hdf5(h5desc, nr3_,"nr3")
!nr = [nr1_,nr2_,nr3_]
CALL qeh5_openfile( h5file, TRIM(rho_file_hdf5), ACTION = 'read', ERROR = ierr)
CALL errore( 'read_rhowann', 'cannot open ' // TRIM( rho_file_hdf5 ) // ' file for reading', ierr )
CALL qeh5_read_attribute (h5file%id, "nr1", nr1_)
CALL qeh5_read_attribute (h5file%id, "nr2", nr2_)
CALL qeh5_read_attribute (h5file%id, "nr3", nr3_)
nr = [nr1_,nr2_,nr3_]
#else
IF (rho_binary) OPEN (rhounit, FILE=rho_file, IOSTAT=ierr, FORM='unformatted', STATUS='old')
IF (.NOT. rho_binary) OPEN (rhounit, FILE=rho_file, IOSTAT=ierr, FORM='formatted', STATUS='old')
CALL errore( 'read_rho_xml', 'cannot open ' // TRIM( rho_file ) // ' file for reading', ierr )
CALL errore( 'read_rhowann', 'cannot open ' // TRIM( rho_file ) // ' file for reading', ierr )
IF (rho_binary) READ(rhounit) nr(1), nr(2), nr(3)
IF (.NOT. rho_binary) READ(rhounit,*) string,nr(1), nr(2), nr(3)
#endif
!
IF ( nr1 /= nr(1) .OR. nr2 /= nr(2) .OR. nr3 /= nr(3) ) &
CALL errore( 'read_rhowann', 'dimensions do not match', 1 )
!
!
END IF
!
CALL mp_bcast( nr, ionode_id, intra_image_comm )
!
IF ( nr1 /= nr(1) .OR. nr2 /= nr(2) .OR. nr3 /= nr(3) ) &
CALL errore( 'read_rhowann', 'dimensions do not match', 1 )
!
!
ALLOCATE( rho_plane( nr1*nr2 ) )
ALLOCATE( kowner( nr3 ) )
!
#if defined(__HDF5)
IF (ionode ) THEN
CALL qeh5_open_dataset( h5file, rhowann_dset, ACTION = 'read', NAME = 'rhowann')
CALL qeh5_set_space ( rhowann_dset, rho_plane(1), RANK = 1, DIMENSIONS = [nr1*nr2], MODE = 'm')
ENDIF
#endif
!
DO ip = 1, nproc_group3
!
kowner( (fft_desc%i0r3p(ip)+1):(fft_desc%i0r3p(ip)+fft_desc%nr3p(ip)) ) = ip - 1
@ -300,8 +334,10 @@ MODULE io_kcw
! ... only ionode reads the charge planes
!
IF ( ionode ) THEN
#if defined __HDF5
CALL read_rho_hdf5(h5desc , k,rho_plane)
#if defined(__HDF5)
!CALL read_rho_hdf5(h5desc , k,rho_plane)
CALL qeh5_set_file_hyperslab (rhowann_dset, OFFSET = [0,k-1], COUNT = [2*nr1*nr2,1] )
CALL qeh5_read_dataset (rho_plane, rhowann_dset )
#else
IF (rho_binary) THEN
READ(rhounit) k_
@ -336,9 +372,11 @@ MODULE io_kcw
!
IF ( ionode ) THEN
!
#if defined __HDF5
CALL h5fclose_f(h5desc%file_id,ierr)
DEALLOCATE ( h5desc)
#if defined(__HDF5)
CALL qeh5_close(rhowann_dset)
CALL qeh5_close(h5file)
!CALL h5fclose_f(h5desc%file_id,ierr)
!DEALLOCATE ( h5desc)
#else
CLOSE (rhounit)
#endif