mirror of https://gitlab.com/QEF/q-e.git
1042 lines
38 KiB
Fortran
1042 lines
38 KiB
Fortran
! Copyright (C) 2003-2016 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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#if defined(__HDF5) && defined (__MPI)
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module hdf5_qe
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!
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!! This module contains some common subroutines used to read and write
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!! in HDF5 format the data produced by Quantum ESPRESSO package.
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!
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!! Written by: Nicola Varini 2016
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USE HDF5
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USE, intrinsic :: ISO_C_binding
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USE Kinds, ONLY : DP
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implicit none
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TYPE HDF5_type
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INTEGER(HID_T) :: file_id ! File identifier
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INTEGER(HID_T) :: dset_id ! Dataset identifier
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INTEGER(HID_T) :: filespace ! Dataspace identifier in file
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INTEGER(HID_T) :: memspace ! Dataspace identifier in memory
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INTEGER(HID_T) :: plist_id ! Property list identifier
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INTEGER(HID_T) :: group_id ! Group identifier
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CHARACTER(LEN=40) :: dsetname ! Dataset name
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INTEGER :: rank
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INTEGER(HSIZE_T), DIMENSION(2) :: counts, counts_g, offset
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INTEGER(HSIZE_T), DIMENSION(1:2) :: size
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INTEGER(HID_T) :: crp_list ! Dataset creation property identifier
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INTEGER :: comm
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INTEGER(HSIZE_T), DIMENSION(1:2) :: maxdims
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INTEGER(HSIZE_T), DIMENSION(1:2) :: chunk_dim
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character(len=256) filename
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END TYPE HDF5_type
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TYPE(HDF5_type), save :: evc_hdf5, evc_hdf5_write, evq_hdf5_write
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TYPE(HDF5_type), save :: rho_hdf5_write, eig_hdf5_write
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TYPE(HDF5_type), save :: g_hdf5_write, gk_hdf5_write
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INTEGER, save :: off_npw, npw_g, idone_debug
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INTERFACE add_attributes_hdf5
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MODULE PROCEDURE add_attributes_hdf5_i, add_attributes_hdf5_r, &
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add_attributes_hdf5_c, add_attributes_hdf5_boolean
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END INTERFACE
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INTERFACE read_attributes_hdf5
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MODULE PROCEDURE read_attributes_hdf5_i, read_attributes_hdf5_r, read_attributes_hdf5_c, &
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read_attributes_hdf5_boolean
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END INTERFACE
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contains
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subroutine initialize_hdf5()
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implicit none
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integer :: error
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call h5open_f(error)
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end subroutine initialize_hdf5
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subroutine finalize_hdf5(hdf5desc)
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implicit none
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type(HDF5_type), intent(in) :: hdf5desc
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integer :: error
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call h5pclose_f(hdf5desc%plist_id,error)
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call h5close_f(error)
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end subroutine finalize_hdf5
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subroutine h5_write_gvecs(hdf5desc, filename, nr1, nr2, nr3, ngm, gamma_only, mill)
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implicit none
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type (hdf5_type), intent(inout) :: hdf5desc
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character(len=*), intent (in) :: filename
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integer, intent(in) :: nr1, nr2, nr3, ngm
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logical, intent(in) :: gamma_only
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integer,intent(in) :: mill (3,ngm)
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continue
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end subroutine h5_write_gvecs
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subroutine setup_file_property_hdf5(hdf5desc ,filename, hyperslab, write, kpoint, ierr )
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use parallel_include
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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character(len=*), intent(inout) :: filename
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integer,optional,intent(out) :: ierr
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logical, intent(in) :: hyperslab, write
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integer, intent(in) :: kpoint
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integer(HID_T) :: plist_id
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integer :: error, info
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character*12 kstring
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write(kstring,'(I0)') kpoint
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kstring='KPOINT'//kstring
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info = MPI_INFO_NULL
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if(hyperslab .eqv. .true. ) then
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#if !defined (__HDF5_SERIAL)
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CALL h5pcreate_f(H5P_FILE_ACCESS_F, hdf5desc%plist_id, error) ! Properties for file creation
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CALL h5pset_fapl_mpio_f(hdf5desc%plist_id, hdf5desc%comm, info, error) ! Stores MPI IO communicator information to the file access property list
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if(kpoint.eq.1)then
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CALL h5fcreate_f(filename, H5F_ACC_TRUNC_F, hdf5desc%file_id, error, access_prp = hdf5desc%plist_id) ! create the file collectively
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else
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CALL h5fopen_f(filename, H5F_ACC_RDWR_F, hdf5desc%file_id, error, access_prp = hdf5desc%plist_id) ! create the file collectively
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endif
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CALL h5pclose_f(hdf5desc%plist_id, error)
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#endif
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else
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if(write .eqv. .true.)then
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if(kpoint.eq.1)then
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!CALL h5pcreate_f(H5P_FILE_ACCESS_F, hdf5desc%plist_id, error)
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!CALL h5pset_fapl_mpio_f(hdf5desc%plist_id, hdf5desc%comm, info, error)
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!CALL h5fcreate_f(filename, H5F_ACC_TRUNC_F, hdf5desc%file_id, error, access_prp=hdf5desc%plist_id) ! create the file collectively
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CALL h5fcreate_f(filename, H5F_ACC_TRUNC_F, hdf5desc%file_id, error)
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endif
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else
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CALL h5fopen_f(filename, H5F_ACC_RDWR_F, hdf5desc%file_id, error)
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IF (PRESENT(ierr) ) THEN
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ierr = error
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ELSE IF (error /= 0) THEN
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CALL errore ('setup_file_property_hdf5','error opening '//filename,error)
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END IF
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endif
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endif
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end subroutine setup_file_property_hdf5
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subroutine define_dataset_hdf5_hyperslab(hdf5desc, kpoint)
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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integer,intent(in) :: kpoint
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integer :: error
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character*12 :: kstring
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write(kstring,'(I0)') kpoint
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kstring=trim('KPOINT')//kstring
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hdf5desc%dsetname = 'evc'
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CALL h5gcreate_f(hdf5desc%file_id, kstring, hdf5desc%group_id, error)
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CALL h5screate_simple_f(hdf5desc%rank, hdf5desc%counts_g, hdf5desc%filespace, error) !define HDF5 dataset
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CALL h5dcreate_f(hdf5desc%group_id, hdf5desc%dsetname, H5T_NATIVE_DOUBLE, hdf5desc%filespace, &
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hdf5desc%dset_id, error)
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CALL h5sclose_f(hdf5desc%filespace, error)
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CALL h5dclose_f(hdf5desc%dset_id, error)
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CALL h5gclose_f(hdf5desc%group_id, error)
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end subroutine define_dataset_hdf5_hyperslab
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#if !defined (__HDF5_SERIAL)
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subroutine write_data_hdf5(hdf5desc, data, kpoint)
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USE kinds, ONLY : DP
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USE ISO_C_BINDING
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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complex(kind=dp), target, intent(inout) :: data(:,:)
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integer, intent(in) :: kpoint
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integer :: error, datadim1, datadim2
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real(kind=dp) :: tmp
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integer(HID_T) :: complex_id, double_id
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integer(HSIZE_T) :: double_size, complex_size
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TYPE(C_PTR) :: f_ptr
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character*12 :: kstring
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write(kstring,'(I0)') kpoint
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kstring=trim('KPOINT')//kstring
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CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
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CALL h5dopen_f(hdf5desc%group_id, hdf5desc%dsetname, hdf5desc%dset_id, error)
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CALL h5screate_simple_f(hdf5desc%rank, hdf5desc%counts, hdf5desc%memspace, error)
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CALL h5dget_space_f(hdf5desc%dset_id, hdf5desc%filespace, error)
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CALL h5sselect_hyperslab_f(hdf5desc%filespace, H5S_SELECT_SET_F, hdf5desc%offset, hdf5desc%counts, error) ! create hyperslab to read from more than 1 proc
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CALL h5pcreate_f(H5P_DATASET_XFER_F, hdf5desc%plist_id, error)
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CALL h5pset_dxpl_mpio_f(hdf5desc%plist_id, H5FD_MPIO_COLLECTIVE_F, error)
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f_ptr = C_LOC(data(1,1))
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CALL h5dwrite_f(hdf5desc%dset_id, H5T_NATIVE_DOUBLE, f_ptr, error,&
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file_space_id = hdf5desc%filespace, mem_space_id = hdf5desc%memspace, &
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xfer_prp = hdf5desc%plist_id)
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CALL h5dclose_f(hdf5desc%dset_id, error)
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CALL h5gclose_f(hdf5desc%group_id, error)
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end subroutine write_data_hdf5
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#endif
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subroutine read_data_hdf5(hdf5desc, data, kpoint)
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type(HDF5_type), intent(inout) :: hdf5desc
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complex(kind=dp),target, intent(inout) :: data(:,:)
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integer,intent(in) :: kpoint
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integer :: error
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TYPE(C_PTR) :: f_ptr
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character*12 :: kstring
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write(kstring,'(I0)') kpoint
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kstring=trim('KPOINT')//kstring
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CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
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CALL h5dopen_f(hdf5desc%group_id, hdf5desc%dsetname, hdf5desc%dset_id, error)
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CALL h5dget_space_f(hdf5desc%dset_id, hdf5desc%filespace, error)
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CALL h5sselect_hyperslab_f(hdf5desc%filespace, H5S_SELECT_SET_F, hdf5desc%offset, hdf5desc%counts, error)
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CALL h5screate_simple_f(hdf5desc%rank, hdf5desc%counts, hdf5desc%memspace, error)
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f_ptr = C_LOC(data(1,1))
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CALL H5dread_f(hdf5desc%dset_id, H5T_NATIVE_DOUBLE, f_ptr, error, &
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mem_space_id = hdf5desc%memspace, file_space_id = hdf5desc%filespace ,&
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xfer_prp = hdf5desc%plist_id)
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CALL h5dclose_f(hdf5desc%dset_id, error)
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CALL h5gclose_f(hdf5desc%group_id, error)
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end subroutine read_data_hdf5
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SUBROUTINE prepare_index_hdf5(sendm,recm,globalm,comm,nproc)
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USE parallel_include
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USE mp, ONLY : mp_sum
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: comm, nproc
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INTEGER, INTENT(INOUT) :: sendm, recm, globalm
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INTEGER :: errore
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call mpi_scan(sendm,recm,1,MPI_INTEGER,MPI_SUM,comm,errore)
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recm=recm-sendm
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globalm=sendm
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call mp_sum(globalm,comm)
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END SUBROUTINE prepare_index_hdf5
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subroutine prepare_for_writing_final(hdf5desc,comm,filename_input,kpoint,add_group)
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USE io_files, ONLY : wfc_dir, prefix, tmp_dir
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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character(len=*), intent(in):: filename_input
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integer, intent(in) :: comm
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integer, intent(in), optional :: kpoint
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logical, intent(in), optional :: add_group
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character(len=256) filename
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integer :: ik, error
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logical :: add_group_internal = .true.
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character*12 kstring
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hdf5desc%comm=comm
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hdf5desc%filename=filename_input
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if ( present (add_group) ) add_group_internal = add_group
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if(present(kpoint)) then
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write(kstring,'(I0)') kpoint
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kstring=trim('KPOINT')//kstring
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IF ( add_group_internal) THEN
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CALL setup_file_property_hdf5(hdf5desc,hdf5desc%filename ,.false.,.true.,kpoint)
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ELSE
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CALL setup_file_property_hdf5(hdf5desc,hdf5desc%filename ,.false.,.true.,1)
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END IF
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CALL h5fopen_f(hdf5desc%filename, H5F_ACC_RDWR_F, hdf5desc%file_id, error) ! create the file collectively
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CALL h5gcreate_f(hdf5desc%file_id, kstring, hdf5desc%group_id, error)
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CALL h5gclose_f(hdf5desc%group_id, error)
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else
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CALL setup_file_property_hdf5(hdf5desc,hdf5desc%filename ,.false.,.true.,1)
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endif
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end subroutine prepare_for_writing_final
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subroutine prepare_for_reading_final(hdf5desc,comm,filename_input,kpoint, ierr)
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USE io_files, ONLY : wfc_dir, prefix, tmp_dir
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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character(len=*), intent(in):: filename_input
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integer, intent(in) :: comm
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integer, intent(in), optional :: kpoint
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integer, intent(out), optional :: ierr
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character(len=256) filename
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integer :: ik, ierr_
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hdf5desc%comm=comm
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hdf5desc%rank =1
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!filename = trim(filename_input) //".wfchdf5"
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filename=filename_input
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if(present(kpoint)) then
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CALL setup_file_property_hdf5(hdf5desc,filename ,.false.,.false.,KPOINT = kpoint, IERR = ierr_ )
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else
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CALL setup_file_property_hdf5(hdf5desc,filename ,.false.,.false.,1, IERR = ierr_)
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end if
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IF (PRESENT (ierr)) THEN
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ierr = ierr_
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ELSE
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IF ( ierr_ /= 0 ) CALL errore ('prepare_for_reading_final', 'error while opening h5 file for reading',ierr_)
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END IF
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end subroutine prepare_for_reading_final
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subroutine read_rho_hdf5(hdf5desc,dsetname,var)
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USE kinds, ONLY : DP
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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integer, intent(in) :: dsetname
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real(kind=DP), target, intent(in) :: var(:)
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INTEGER(HID_T) :: dspace_id, dset_id, dtype_id ! Dataspace identifier
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integer :: error
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INTEGER(HSIZE_T), DIMENSION(1) :: counts
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character*12 dset_name
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TYPE(C_PTR) :: f_ptr
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write(dset_name,'(I0)') dsetname
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dset_name='K'//dset_name
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counts=size(var)
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CALL h5dopen_f(hdf5desc%file_id, dset_name, dset_id, error)
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CALL h5dget_type_f(dset_id, dtype_id, error)
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f_ptr = C_LOC(var(1))
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CALL h5dread_f(dset_id, dtype_id, f_ptr, error)
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CALL h5dclose_f(dset_id, error)
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end subroutine read_rho_hdf5
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subroutine write_rho_hdf5(hdf5desc,dsetname,var)
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USE kinds, ONLY : DP
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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integer, intent(in) :: dsetname
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real(kind=DP), target, intent(in) :: var(:)
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INTEGER(HID_T) :: dspace_id, dset_id ! Dataspace identifier
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integer :: error
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INTEGER(HSIZE_T), DIMENSION(1) :: counts
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character*12 dset_name
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TYPE(C_PTR) :: f_ptr
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write(dset_name,'(I0)') dsetname
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dset_name='K'//dset_name
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counts=size(var)
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CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
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CALL h5dcreate_f(hdf5desc%file_id, dset_name, H5T_NATIVE_DOUBLE, dspace_id, &
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dset_id, error)
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f_ptr = C_LOC(var(1))
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CALL h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE, f_ptr, error)
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CALL h5dclose_f(dset_id, error)
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CALL h5sclose_f(dspace_id, error)
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end subroutine write_rho_hdf5
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subroutine write_eig(hdf5desc,var,kpoint)
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USE kinds, ONLY : DP
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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integer, intent(in) :: kpoint
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real(kind=DP), target, intent(in) :: var(:)
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INTEGER(HID_T) :: dspace_id, dset_id ! Dataspace identifier
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integer :: error
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INTEGER(HSIZE_T), DIMENSION(1) :: counts
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TYPE(C_PTR) :: f_ptr
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character*12 kstring
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write(kstring,'(I0)') kpoint
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kstring='KPOINT'//kstring
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counts=size(var)
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CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
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CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
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CALL h5dcreate_f(hdf5desc%group_id, kstring, H5T_NATIVE_DOUBLE, dspace_id, &
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dset_id, error)
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f_ptr = C_LOC(var(1))
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CALL h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE, f_ptr, error)
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CALL h5dclose_f(dset_id, error)
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CALL h5sclose_f(dspace_id, error)
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CALL h5gclose_f(hdf5desc%group_id, error)
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end subroutine write_eig
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subroutine read_eig(hdf5desc,var,kpoint)
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USE kinds, ONLY : DP
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implicit none
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type(HDF5_type), intent(inout) :: hdf5desc
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integer, intent(in) :: kpoint
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real(kind=DP), target, intent(inout) :: var(:)
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INTEGER(HID_T) :: dtype_id, dset_id ! Dataspace identifier
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integer :: error
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INTEGER(HSIZE_T), DIMENSION(1) :: counts
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TYPE(C_PTR) :: f_ptr
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character*12 kstring
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character*100 errmsg
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write(kstring,'(I0)') kpoint
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kstring='KPOINT'//kstring
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counts=size(var)
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CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
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CALL h5dopen_f(hdf5desc%group_id, kstring, dset_id, error)
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CALL h5dget_type_f(dset_id, dtype_id, error)
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f_ptr = C_LOC(var(1))
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!CALL h5dread_f(dset_id, H5T_NATIVE_DOUBLE, f_ptr, error)
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CALL h5dread_f(dset_id, dtype_id, f_ptr, error)
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CALL h5dclose_f(dset_id, error)
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CALL h5gclose_f(hdf5desc%group_id, error)
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end subroutine read_eig
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|
|
|
|
|
subroutine write_evc(hdf5desc,dsetname,var,kpoint)
|
|
USE kinds, ONLY : DP
|
|
implicit none
|
|
type(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in) :: dsetname
|
|
integer, intent(in), optional :: kpoint
|
|
complex(kind=DP), target, intent(in) :: var(:)
|
|
INTEGER(HID_T) :: dspace_id, dset_id ! Dataspace identifier
|
|
integer :: error
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: counts
|
|
character*12 dset_name
|
|
TYPE(C_PTR) :: f_ptr
|
|
character*12 kstring
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
write(dset_name,'(I0)') dsetname
|
|
dset_name='BAND'//dset_name
|
|
counts=size(var)*2
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
if(present(kpoint))CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
if(present(kpoint)) then
|
|
CALL h5dcreate_f(hdf5desc%group_id, dset_name, H5T_NATIVE_DOUBLE, dspace_id, &
|
|
dset_id, error)
|
|
else
|
|
CALL h5dcreate_f(hdf5desc%file_id, dset_name, H5T_NATIVE_DOUBLE, dspace_id, &
|
|
dset_id, error)
|
|
endif
|
|
f_ptr = C_LOC(var(1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
if(present(kpoint))CALL h5gclose_f(hdf5desc%group_id, error)
|
|
end subroutine write_evc
|
|
|
|
subroutine read_evc(hdf5desc,dsetname,var,kpoint)
|
|
USE kinds, ONLY : DP
|
|
implicit none
|
|
type(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in) :: dsetname, kpoint
|
|
complex(kind=DP), target ,intent(inout) :: var(:)
|
|
INTEGER(HID_T) :: dtype_id, dset_id ! Dataspace identifier
|
|
integer :: error
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: counts
|
|
character*12 dset_name
|
|
TYPE(C_PTR) :: f_ptr
|
|
character*12 kstring
|
|
character*100 errmsg
|
|
|
|
write(dset_name,'(I0)') dsetname
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
dset_name='BAND'//dset_name
|
|
|
|
counts=size(var)*2
|
|
CALL h5gopen_f(hdf5desc%file_id, kstring, hdf5desc%group_id, error)
|
|
!if(error.ne.0) call errore('error in h5gopen_f',' ',error)
|
|
CALL h5dopen_f(hdf5desc%group_id, dset_name, dset_id, error)
|
|
!if(error.ne.0) call errore('error in h5dopen_f',' ',error)
|
|
!CALL h5dget_type_f(dset_id, dtype_id, error)
|
|
f_ptr = C_LOC(var(1))
|
|
CALL h5dread_f(dset_id, H5T_NATIVE_DOUBLE, f_ptr, error)
|
|
if(error.ne.0) call errore('error in h5dread_f',' ',error)
|
|
!CALL h5dread_f(dset_id, dtype_id, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
|
|
end subroutine read_evc
|
|
|
|
subroutine write_g(hdf5desc,var,kpoint)
|
|
USE kinds, ONLY : DP
|
|
implicit none
|
|
type(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in), optional :: kpoint
|
|
integer, target, intent(in) :: var(:,:)
|
|
INTEGER(HID_T) :: dspace_id, dset_id ! Dataspace identifier
|
|
integer :: error
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: counts
|
|
TYPE(C_PTR) :: f_ptr
|
|
character*12 kstring
|
|
|
|
counts=size(var,1)*size(var,2)
|
|
if(present(kpoint))then
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL h5dcreate_f(hdf5desc%group_id, kstring, H5T_NATIVE_INTEGER, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(var(1,1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
else
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5dcreate_f(hdf5desc%file_id, 'Miller indexes', H5T_NATIVE_INTEGER, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(var(1,1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
endif
|
|
end subroutine write_g
|
|
|
|
|
|
|
|
subroutine write_gkhdf5(hdf5desc,xk,igwk,mill_g,kpoint)
|
|
USE kinds, ONLY : DP
|
|
implicit none
|
|
type(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in), optional :: kpoint
|
|
real(kind=DP), target, intent(in) :: xk(:)
|
|
integer, target, intent(in) :: igwk(:), mill_g(:,:)
|
|
INTEGER(HID_T) :: dspace_id, dset_id ! Dataspace identifier
|
|
integer :: error
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: counts
|
|
TYPE(C_PTR) :: f_ptr
|
|
character*12 kstring
|
|
|
|
if(present(kpoint))then
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='xk'//kstring
|
|
counts=size(xk)
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5dcreate_f(hdf5desc%group_id, kstring, H5T_NATIVE_DOUBLE, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(xk(1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='igwk'//kstring
|
|
counts=size(igwk)
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5dcreate_f(hdf5desc%group_id, kstring, H5T_NATIVE_INTEGER, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(igwk(1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='mill_g'//kstring
|
|
counts=size(mill_g)
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5dcreate_f(hdf5desc%group_id, kstring, H5T_NATIVE_INTEGER, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(mill_g(1,1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
|
|
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
else
|
|
counts=size(xk)
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5dcreate_f(hdf5desc%file_id, 'xk', H5T_NATIVE_DOUBLE, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(xk(1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
|
|
counts=size(igwk)
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5dcreate_f(hdf5desc%file_id, 'igwk', H5T_NATIVE_INTEGER, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(igwk(1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
|
|
counts=size(mill_g)
|
|
CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
|
|
CALL h5dcreate_f(hdf5desc%group_id, 'mill_g', H5T_NATIVE_INTEGER, dspace_id, &
|
|
dset_id, error)
|
|
f_ptr = C_LOC(mill_g(1,1))
|
|
CALL h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, f_ptr, error)
|
|
CALL h5dclose_f(dset_id, error)
|
|
CALL h5sclose_f(dspace_id, error)
|
|
|
|
endif
|
|
end subroutine write_gkhdf5
|
|
|
|
|
|
subroutine initialize_io_hdf5(hdf5desc,comm, data, write,kpoint)
|
|
USE io_files, ONLY : wfc_dir, prefix, tmp_dir
|
|
USE kinds, ONLY : dp
|
|
USE mp_world, ONLY : nproc
|
|
implicit none
|
|
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
complex(kind=dp), intent(in) :: data(:,:)
|
|
integer, intent(in) :: comm, kpoint
|
|
logical, intent(in) :: write
|
|
character(len=80) :: filename
|
|
integer :: npwx, nbnd
|
|
npwx=size(data(:,1))
|
|
nbnd=size(data(1,:))
|
|
|
|
filename=trim(tmp_dir) //TRIM(prefix) //".wfchdf5"
|
|
call initialize_hdf5_array(hdf5desc,comm,npwx,nbnd)
|
|
if(write .eqv. .true.)then
|
|
CALL setup_file_property_hdf5(hdf5desc, filename,.true.,.true.,kpoint)
|
|
else
|
|
CALL setup_file_property_hdf5(hdf5desc, filename,.false.,.false.,kpoint)
|
|
endif
|
|
CALL prepare_index_hdf5(npwx,off_npw,npw_g,hdf5desc%comm,nproc)
|
|
CALL set_index_hdf5(hdf5desc,data,off_npw,npw_g,2)
|
|
|
|
end subroutine initialize_io_hdf5
|
|
|
|
subroutine initialize_hdf5_array(hdf5desc,comm,n1,n2)
|
|
implicit none
|
|
integer, intent(in) :: n1, n2, comm
|
|
type(HDF5_type), intent(inout) :: hdf5desc
|
|
hdf5desc%dsetname="evc"
|
|
hdf5desc%comm=comm
|
|
hdf5desc%rank =2
|
|
hdf5desc%chunk_dim=(/n1,n2/)
|
|
hdf5desc%size(1) = n1*2
|
|
hdf5desc%size(2) = n2
|
|
hdf5desc%offset(1) = 0
|
|
hdf5desc%offset(2) = 0
|
|
|
|
end subroutine initialize_hdf5_array
|
|
|
|
SUBROUTINE set_index_hdf5(hdf5desc, var, offset, nglobal,tsize)
|
|
|
|
USE kinds, only : DP
|
|
implicit none
|
|
COMPLEX(DP), intent(in) :: var(:,:)
|
|
type(HDF5_type), intent(inout) :: hdf5desc
|
|
INTEGER, intent(in) :: offset, nglobal,tsize
|
|
|
|
hdf5desc%counts(1) = size(var(:,1))*tsize
|
|
hdf5desc%counts(2) = size(var(1,:))
|
|
hdf5desc%counts_g(1) = nglobal*tsize
|
|
hdf5desc%counts_g(2) = size(var(1,:))
|
|
hdf5desc%offset(1) = offset*tsize
|
|
hdf5desc%offset(2) = 0
|
|
|
|
END SUBROUTINE set_index_hdf5
|
|
|
|
|
|
SUBROUTINE add_attributes_hdf5_i(hdf5desc, attr_data, attr_name, kpoint)
|
|
implicit none
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in) :: attr_data
|
|
integer, intent(in),optional :: kpoint
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
character*12 kstring
|
|
integer :: error
|
|
INTEGER :: arank = 1 ! Attribure rank
|
|
INTEGER(HID_T) :: aspace_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: adims = (/1/) ! Attribute dimension
|
|
INTEGER(SIZE_T) :: attrlen ! Length of the attribute string
|
|
INTEGER(HID_T) :: atype_id ! Attribute Dataspace identifier
|
|
INTEGER(HID_T) :: attr_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: data_dims
|
|
|
|
data_dims(1) = 1
|
|
|
|
if(present(kpoint)) then
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL h5screate_simple_f(arank, adims, aspace_id, error)
|
|
CALL h5acreate_f(hdf5desc%group_id, attr_name, H5T_NATIVE_INTEGER, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, H5T_NATIVE_INTEGER, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! Terminate access to the data space.
|
|
!
|
|
CALL h5sclose_f(aspace_id, error)
|
|
!
|
|
! End access to the dataset and release resources used by it.
|
|
!
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
else
|
|
CALL h5screate_simple_f(arank, adims, aspace_id, error)
|
|
CALL h5acreate_f(hdf5desc%file_id, attr_name, H5T_NATIVE_INTEGER, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, H5T_NATIVE_INTEGER, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! Terminate access to the data space.
|
|
!
|
|
CALL h5sclose_f(aspace_id, error)
|
|
|
|
endif
|
|
|
|
END SUBROUTINE add_attributes_hdf5_i
|
|
|
|
SUBROUTINE add_attributes_hdf5_r(hdf5desc, attr_data, attr_name, kpoint)
|
|
implicit none
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in), optional :: kpoint
|
|
real(DP), intent(in) :: attr_data
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
character*12 kstring
|
|
integer :: error
|
|
INTEGER :: arank = 1 ! Attribure rank
|
|
INTEGER(HID_T) :: aspace_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: adims = (/1/) ! Attribute dimension
|
|
INTEGER(SIZE_T) :: attrlen ! Length of the attribute string
|
|
INTEGER(HID_T) :: atype_id ! Attribute Dataspace identifier
|
|
INTEGER(HID_T) :: attr_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: data_dims
|
|
|
|
data_dims(1) = 1
|
|
|
|
if(present(kpoint)) then
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL h5screate_simple_f(arank, adims, aspace_id, error)
|
|
CALL h5acreate_f(hdf5desc%group_id, attr_name, H5T_NATIVE_DOUBLE, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, H5T_NATIVE_DOUBLE, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! Terminate access to the data space.
|
|
!
|
|
CALL h5sclose_f(aspace_id, error)
|
|
!
|
|
! End access to the dataset and release resources used by it.
|
|
!
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
else
|
|
CALL h5screate_simple_f(arank, adims, aspace_id, error)
|
|
CALL h5acreate_f(hdf5desc%file_id, attr_name, H5T_NATIVE_DOUBLE, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, H5T_NATIVE_DOUBLE, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! Terminate access to the data space.
|
|
!
|
|
CALL h5sclose_f(aspace_id, error)
|
|
!
|
|
! End access to the dataset and release resources used by it.
|
|
!
|
|
|
|
endif
|
|
|
|
END SUBROUTINE add_attributes_hdf5_r
|
|
|
|
SUBROUTINE add_attributes_hdf5_c(hdf5desc, attr_data, attr_name, kpoint)
|
|
IMPLICIT NONE
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
INTEGER, INTENT(IN), OPTIONAL :: kpoint
|
|
CHARACTER(LEN=*),TARGET, INTENT(IN) :: attr_data
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
CHARACTER*100 kstring
|
|
INTEGER :: error
|
|
INTEGER :: arank = 1 ! Attribure rank
|
|
INTEGER(HID_T) :: aspace_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T) :: attrlen ! Length of the attribute string
|
|
INTEGER(HID_T) :: atype_id ! Attribute Dataspace identifier
|
|
INTEGER(HID_T) :: attr_id ! Attribute Dataspace identifier
|
|
TYPE(C_PTR) :: buf
|
|
!
|
|
buf = C_LOC(attr_data)
|
|
attrlen = LEN(TRIM(attr_data) )
|
|
CALL H5Screate_f( H5S_SCALAR_F, aspace_id, error)
|
|
CALL H5Tcopy_f ( H5T_FORTRAN_S1, atype_id, error )
|
|
CALL H5Tset_size_f( atype_id, attrlen, error)
|
|
|
|
IF(PRESENT(kpoint)) THEN
|
|
WRITE(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
!write(attrdata,'(I0)') attr_data
|
|
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL h5acreate_f(hdf5desc%group_id, attr_name, atype_id, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, atype_id, buf, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! End access to the dataset and release resources used by it.
|
|
!
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
ELSE
|
|
!write(attrdata,'(I0)') attr_data
|
|
CALL h5acreate_f(hdf5desc%file_id, attr_name, atype_id, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, atype_id, buf, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! Terminate access to the data space.
|
|
!
|
|
ENDIF
|
|
CALL H5Sclose_f(aspace_id, error)
|
|
CALL H5Tclose_f(atype_id, error )
|
|
END SUBROUTINE add_attributes_hdf5_c
|
|
!
|
|
SUBROUTINE add_attributes_hdf5_boolean(hdf5desc, attr_data, attr_name, kpoint)
|
|
IMPLICIT NONE
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
INTEGER, INTENT(IN), OPTIONAL :: kpoint
|
|
LOGICAL,INTENT(IN) :: attr_data
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
CHARACTER*100 kstring
|
|
INTEGER :: error
|
|
INTEGER :: arank = 1 ! Attribure rank
|
|
INTEGER(HID_T) :: aspace_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T) :: attrlen ! Length of the attribute string
|
|
INTEGER(HID_T) :: atype_id ! Attribute Dataspace identifier
|
|
INTEGER(HID_T) :: attr_id ! Attribute Dataspace identifier
|
|
CHARACTER(LEN=7),TARGET :: string_data
|
|
TYPE(C_PTR) :: buf
|
|
!
|
|
IF (attr_data) THEN
|
|
string_data = '.TRUE.'
|
|
ELSE
|
|
string_data ='.FALSE.'
|
|
END IF
|
|
buf = C_LOC(string_data)
|
|
attrlen = LEN(TRIM(string_data) )
|
|
CALL H5Screate_f( H5S_SCALAR_F, aspace_id, error)
|
|
CALL H5Tcopy_f ( H5T_FORTRAN_S1, atype_id, error )
|
|
CALL H5Tset_size_f( atype_id, attrlen, error)
|
|
|
|
IF(PRESENT(kpoint)) THEN
|
|
WRITE(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
!write(attrdata,'(I0)') attr_data
|
|
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL h5acreate_f(hdf5desc%group_id, attr_name, atype_id, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, atype_id, buf, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! End access to the dataset and release resources used by it.
|
|
!
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
ELSE
|
|
!write(attrdata,'(I0)') attr_data
|
|
CALL h5acreate_f(hdf5desc%file_id, attr_name, atype_id, aspace_id, attr_id, error)
|
|
CALL h5awrite_f(attr_id, atype_id, buf, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
!
|
|
! Terminate access to the data space.
|
|
!
|
|
ENDIF
|
|
CALL H5Sclose_f(aspace_id, error)
|
|
CALL H5Tclose_f(atype_id, error )
|
|
END SUBROUTINE add_attributes_hdf5_boolean
|
|
|
|
|
|
|
|
SUBROUTINE read_attributes_hdf5_i(hdf5desc, attr_data, attr_name, kpoint, debug)
|
|
implicit none
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in), optional :: kpoint, debug
|
|
integer, intent(out) :: attr_data
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
character*12 kstring
|
|
integer :: error
|
|
INTEGER :: arank = 1 ! Attribure rank
|
|
INTEGER(HID_T) :: aspace_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: adims = (/1/) ! Attribute dimension
|
|
INTEGER(SIZE_T) :: attrlen ! Length of the attribute string
|
|
INTEGER(HID_T) :: atype_id ! Attribute Dataspace identifier
|
|
INTEGER(HID_T) :: attr_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: data_dims
|
|
|
|
data_dims(1) = 1
|
|
attrlen = 1
|
|
if(present(kpoint))then
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL h5aopen_name_f(hdf5desc%group_id,attr_name,attr_id,error)
|
|
CALL h5aread_f(attr_id, H5T_NATIVE_INTEGER, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
else
|
|
CALL h5aopen_name_f(hdf5desc%file_id,attr_name,attr_id,error)
|
|
CALL h5aget_type_f(attr_id, atype_id, error)
|
|
CALL h5aread_f(attr_id, atype_id, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
endif
|
|
|
|
END SUBROUTINE read_attributes_hdf5_i
|
|
|
|
SUBROUTINE read_attributes_hdf5_c(hdf5desc, attr_data, attr_name, kpoint, debug)
|
|
implicit none
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in), optional :: kpoint, debug
|
|
CHARACTER(LEN=*),INTENT(OUT) :: attr_data
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
character*12 kstring
|
|
integer :: error
|
|
INTEGER(HID_T) :: aspace_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T) :: attrlen ! Length of the attribute string
|
|
INTEGER(HID_T) :: atype_id ! Attribute Dataspace identifier
|
|
INTEGER(HID_T) :: attr_id ! Attribute Dataspace identifier
|
|
CHARACTER,TARGET,ALLOCATABLE :: chars(:)
|
|
TYPE(C_PTR) :: buf
|
|
|
|
IF(PRESENT( kpoint )) THEN
|
|
WRITE(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
CALL H5Gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL H5Aopen_by_name_f(hdf5desc%group_id,'.', TRIM(attr_name) , attr_id, error)
|
|
CALL extract_string
|
|
CALL H5Aclose_f(attr_id, error)
|
|
CALL H5Gclose_f(hdf5desc%group_id, error)
|
|
ELSE
|
|
CALL h5aopen_by_name_f(hdf5desc%file_id,'.',TRIM(attr_name), attr_id, error)
|
|
CALL extract_string
|
|
CALL h5aclose_f(attr_id, error)
|
|
ENDIF
|
|
CALL H5Tclose_f( atype_id, error )
|
|
CONTAINS
|
|
SUBROUTINE extract_string
|
|
IMPLICIT NONE
|
|
INTEGER :: i
|
|
CALL H5Aget_type_f (attr_id , atype_id, error )
|
|
CALL H5Tget_size_f (atype_id, attrlen, error )
|
|
IF ( attrlen .GT. LEN(attr_data) ) CALL infomsg ('read_attributes_hdf5',&
|
|
'string attribute on file too long, it will be truncated on reading')
|
|
ALLOCATE ( chars(attrlen) )
|
|
buf = C_LOC (chars)
|
|
CALL H5Aread_f( attr_id, atype_id, buf, error )
|
|
DO i =1, attrlen
|
|
IF ( i .GT. LEN( attr_data) ) EXIT
|
|
attr_data(i:i) = chars(i)
|
|
END DO
|
|
DEALLOCATE(chars)
|
|
buf = C_NULL_PTR
|
|
END SUBROUTINE extract_string
|
|
END SUBROUTINE read_attributes_hdf5_c
|
|
|
|
SUBROUTINE read_attributes_hdf5_boolean( hdf5desc, attr_data, attr_name, kpoint, debug)
|
|
IMPLICIT NONE
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
INTEGER, INTENT(IN), OPTIONAL :: kpoint, debug
|
|
LOGICAL,INTENT(OUT) :: attr_data
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
!
|
|
CHARACTER(LEN=10) :: attr_string
|
|
CALL read_attributes_hdf5_c( hdf5desc, attr_string, attr_name, kpoint, debug)
|
|
SELECT CASE (TRIM( attr_string) )
|
|
CASE ('.TRUE.' )
|
|
attr_data = .TRUE.
|
|
CASE ('.FALSE.')
|
|
attr_data = .FALSE.
|
|
CASE DEFAULT
|
|
attr_data = .FALSE.
|
|
CALL infomsg ( 'read_attributes_hdf5' , 'error reading attribute '//TRIM(attr_name)//' value set to .FALSE.')
|
|
END SELECT
|
|
END SUBROUTINE read_attributes_hdf5_boolean
|
|
|
|
|
|
|
|
SUBROUTINE read_attributes_hdf5_r(hdf5desc, attr_data, attr_name, kpoint)
|
|
implicit none
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
integer, intent(in), optional :: kpoint
|
|
real(DP), intent(out) :: attr_data
|
|
CHARACTER(LEN=*), intent(in) :: attr_name
|
|
character*12 kstring
|
|
integer :: error
|
|
INTEGER :: arank = 1 ! Attribure rank
|
|
INTEGER(HID_T) :: aspace_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: adims = (/1/) ! Attribute dimension
|
|
INTEGER(SIZE_T) :: attrlen ! Length of the attribute string
|
|
INTEGER(HID_T) :: atype_id ! Attribute Dataspace identifier
|
|
INTEGER(HID_T) :: attr_id ! Attribute Dataspace identifier
|
|
INTEGER(HSIZE_T), DIMENSION(1) :: data_dims
|
|
|
|
data_dims(1) = 1
|
|
attrlen = 1
|
|
if(present(kpoint))then
|
|
write(kstring,'(I0)') kpoint
|
|
kstring='KPOINT'//kstring
|
|
CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
|
|
CALL h5aopen_name_f(hdf5desc%group_id,attr_name,attr_id,error)
|
|
CALL h5aread_f(attr_id, H5T_NATIVE_DOUBLE, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
CALL h5gclose_f(hdf5desc%group_id, error)
|
|
else
|
|
CALL h5aopen_name_f(hdf5desc%file_id,attr_name,attr_id,error)
|
|
CALL h5aread_f(attr_id, H5T_NATIVE_DOUBLE, attr_data, data_dims, error)
|
|
CALL h5aclose_f(attr_id, error)
|
|
endif
|
|
|
|
END SUBROUTINE read_attributes_hdf5_r
|
|
|
|
SUBROUTINE hdf5_close(hdf5desc)
|
|
implicit none
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
integer :: errore
|
|
CALL h5fclose_f(hdf5desc%file_id,errore)
|
|
END SUBROUTINE hdf5_close
|
|
|
|
SUBROUTINE write_attributes(hdf5desc, ngw, gamma_only, igwx, &
|
|
nbnd, ik, nk, ispin, nspin, scalef)
|
|
implicit none
|
|
INTEGER, INTENT(IN) :: ik, nk, ispin, nspin
|
|
REAL(DP), INTENT(IN) :: scalef
|
|
LOGICAL, INTENT(IN) :: gamma_only
|
|
INTEGER, INTENT(IN) :: nbnd, ngw, igwx
|
|
TYPE(HDF5_type), intent(inout) :: hdf5desc
|
|
CALL add_attributes_hdf5(hdf5desc,ngw,"ngw",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,gamma_only,"gamma_only",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,igwx,"igwx",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,nbnd,"nbnd",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,ik,"ik",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,nk,"nk",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,ispin,"ispin",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,nspin,"nspin",ik)
|
|
CALL add_attributes_hdf5(evc_hdf5_write,scalef,"scale_factor",ik)
|
|
|
|
|
|
END SUBROUTINE write_attributes
|
|
|
|
end module hdf5_qe
|
|
#else
|
|
module hdf5_qe
|
|
implicit none
|
|
integer :: pippo
|
|
end module hdf5_qe
|
|
#endif
|
|
|