cdnpot_io_hdf.F90 130 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

MODULE m_cdnpot_io_hdf

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   USE m_constants
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   USE m_types
   USE m_juDFT
#ifdef CPP_HDF
   USE hdf5
   USE m_hdf_tools
#endif
   IMPLICIT NONE

   PRIVATE
#ifdef CPP_HDF
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   PUBLIC openCDN_HDF, openPOT_HDF, closeCDNPOT_HDF
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   PUBLIC writeStarsHDF, readStarsHDF, peekStarsHDF
   PUBLIC writeLatharmsHDF, readLatharmsHDF, peekLatharmsHDF
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   PUBLIC writeStructureHDF, readStructureHDF
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   PUBLIC writeStepfunctionHDF, readStepfunctionHDF, peekStepfunctionHDF
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   PUBLIC writeDensityHDF, readDensityHDF
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   PUBLIC writePotentialHDF, readPotentialHDF
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   PUBLIC writeCoreDensityHDF, readCoreDensityHDF
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   PUBLIC writeCDNHeaderData, writePOTHeaderData
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   PUBLIC isCoreDensityPresentHDF, deleteDensityEntryHDF
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   PUBLIC isDensityEntryPresentHDF, isPotentialEntryPresentHDF
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   PUBLIC peekDensityEntryHDF
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#endif

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   PUBLIC DENSITY_TYPE_UNDEFINED_const
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   PUBLIC DENSITY_TYPE_IN_const, DENSITY_TYPE_OUT_const
   PUBLIC DENSITY_TYPE_NOCO_IN_const, DENSITY_TYPE_NOCO_OUT_const
   PUBLIC DENSITY_TYPE_PRECOND_const
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   PUBLIC POTENTIAL_TYPE_IN_const, POTENTIAL_TYPE_OUT_const
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   INTEGER,          PARAMETER :: DENSITY_TYPE_UNDEFINED_const = 0
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   INTEGER,          PARAMETER :: DENSITY_TYPE_IN_const = 1
   INTEGER,          PARAMETER :: DENSITY_TYPE_OUT_const = 2
   INTEGER,          PARAMETER :: DENSITY_TYPE_NOCO_IN_const = 3
   INTEGER,          PARAMETER :: DENSITY_TYPE_NOCO_OUT_const = 4
   INTEGER,          PARAMETER :: DENSITY_TYPE_PRECOND_const = 5

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   INTEGER,          PARAMETER :: POTENTIAL_TYPE_IN_const = 1
   INTEGER,          PARAMETER :: POTENTIAL_TYPE_OUT_const = 2

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   INTEGER,          PARAMETER :: FILE_FORMAT_VERSION_const = 29
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   CONTAINS

#ifdef CPP_HDF

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   SUBROUTINE openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex,inFilename)
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      INTEGER(HID_T), INTENT(OUT) :: fileID
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      INTEGER, INTENT(OUT) :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
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      INTEGER, INTENT(OUT) :: currentStepfunctionIndex, readDensityIndex,lastDensityIndex
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      CHARACTER(LEN=*), OPTIONAL, INTENT(IN)  :: inFilename

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      INTEGER(HID_T) :: generalGroupID
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      INTEGER        :: hdfError, fileFormatVersion
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      LOGICAL        :: l_exist
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      CHARACTER(LEN=30) :: filename
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      currentStarsIndex = 0
      currentLatharmsIndex = 0
      currentStructureIndex = 0
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      currentStepfunctionIndex = 0
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      readDensityIndex = 0
      lastDensityIndex = 0
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      fileFormatVersion = 0
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      filename = 'cdn.hdf'
      IF(PRESENT(inFilename)) filename = TRIM(ADJUSTL(inFilename))//'.hdf'

      INQUIRE(FILE=TRIM(ADJUSTL(filename)),EXIST=l_exist)
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      IF(l_exist) THEN ! only open file
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         CALL h5fopen_f(TRIM(ADJUSTL(filename)), H5F_ACC_RDWR_F, fileID, hdfError, H5P_DEFAULT_F)
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         CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
         ! read in primary attributes from the header '/general'
         CALL io_read_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
         CALL io_read_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
         CALL io_read_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
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         CALL io_read_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
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         CALL io_read_attint0(generalGroupID,'readDensityIndex',readDensityIndex)
         CALL io_read_attint0(generalGroupID,'lastDensityIndex',lastDensityIndex)
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         CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
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         CALL h5gclose_f(generalGroupID, hdfError)
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         IF(fileFormatVersion.GT.FILE_FORMAT_VERSION_const) THEN
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            WRITE(*,'(a,i4)') TRIM(ADJUSTL(filename))//' has file format version ', fileFormatVersion
            CALL juDFT_error(TRIM(ADJUSTL(filename))//' file format not readable.' ,calledby ="openCDN_HDF")
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         END IF
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      ELSE ! create file
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         CALL h5fcreate_f(TRIM(ADJUSTL(filename)), H5F_ACC_TRUNC_F, fileID, hdfError, H5P_DEFAULT_F, H5P_DEFAULT_F)
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         CALL h5gcreate_f(fileID, '/general', generalGroupID, hdfError)
         ! write initial values to primary attributes in the header '/general'
         CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
         CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
         CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
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         CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
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         CALL io_write_attint0(generalGroupID,'readDensityIndex',readDensityIndex)
         CALL io_write_attint0(generalGroupID,'lastDensityIndex',lastDensityIndex)
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         CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
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         CALL h5gclose_f(generalGroupID, hdfError)
      END IF

   END SUBROUTINE openCDN_HDF

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   SUBROUTINE openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,&
                          currentStructureIndex,currentStepfunctionIndex)
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      INTEGER(HID_T), INTENT(OUT) :: fileID
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      INTEGER, INTENT(OUT) :: currentStarsIndex,currentLatharmsIndex
      INTEGER, INTENT(OUT) :: currentStructureIndex, currentStepfunctionIndex
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      INTEGER(HID_T) :: generalGroupID
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      INTEGER        :: hdfError, fileFormatVersion
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      LOGICAL        :: l_exist

      currentStarsIndex = 0
      currentLatharmsIndex = 0
      currentStructureIndex = 0
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      currentStepfunctionIndex = 0
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      fileFormatVersion = 0
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      INQUIRE(FILE='pot.hdf',EXIST=l_exist)
      IF(l_exist) THEN ! only open file
         CALL h5fopen_f('pot.hdf', H5F_ACC_RDWR_F, fileID, hdfError, H5P_DEFAULT_F)

         CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
         ! read in primary attributes from the header '/general'
         CALL io_read_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
         CALL io_read_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
         CALL io_read_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
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         CALL io_read_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
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         CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
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         CALL h5gclose_f(generalGroupID, hdfError)
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         IF(fileFormatVersion.NE.FILE_FORMAT_VERSION_const) THEN
            WRITE(*,'(a,i4)') 'pot.hdf has file format version ', fileFormatVersion
            CALL juDFT_error('pot.hdf file format not readable.' ,calledby ="openPOT_HDF")
         END IF
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      ELSE ! create file
         CALL h5fcreate_f('pot.hdf', H5F_ACC_TRUNC_F, fileID, hdfError, H5P_DEFAULT_F, H5P_DEFAULT_F)

         CALL h5gcreate_f(fileID, '/general', generalGroupID, hdfError)
         ! write initial values to primary attributes in the header '/general'
         CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
         CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
         CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
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         CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
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         CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
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         CALL h5gclose_f(generalGroupID, hdfError)
      END IF

   END SUBROUTINE openPOT_HDF

   SUBROUTINE closeCDNPOT_HDF(fileID)
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      INTEGER(HID_T), INTENT(IN) :: fileID

      INTEGER hdfError

      CALL h5fclose_f(fileID, hdfError)

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   END SUBROUTINE closeCDNPOT_HDF
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   SUBROUTINE writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                                 currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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      INTEGER(HID_T), INTENT(IN) :: fileID
      INTEGER, INTENT(IN)        :: currentStarsIndex
      INTEGER, INTENT(IN)        :: currentLatharmsIndex
      INTEGER, INTENT(IN)        :: currentStructureIndex
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      INTEGER, INTENT(IN)        :: currentStepfunctionIndex
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      INTEGER, INTENT(IN)        :: readDensityIndex
      INTEGER, INTENT(IN)        :: lastDensityIndex
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      INTEGER(HID_T) :: generalGroupID
      INTEGER        :: hdfError

      CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)

      CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
      CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
      CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
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      CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
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      CALL io_write_attint0(generalGroupID,'readDensityIndex',readDensityIndex)
      CALL io_write_attint0(generalGroupID,'lastDensityIndex',lastDensityIndex)
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      CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
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      CALL h5gclose_f(generalGroupID, hdfError)

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   END SUBROUTINE writeCDNHeaderData

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   SUBROUTINE writePOTHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,&
                                 currentStructureIndex,currentStepfunctionIndex)
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      INTEGER(HID_T), INTENT(IN) :: fileID
      INTEGER, INTENT(IN)        :: currentStarsIndex
      INTEGER, INTENT(IN)        :: currentLatharmsIndex
      INTEGER, INTENT(IN)        :: currentStructureIndex
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      INTEGER, INTENT(IN)        :: currentStepfunctionIndex
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      INTEGER(HID_T) :: generalGroupID
      INTEGER        :: hdfError

      CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)

      CALL io_write_attint0(generalGroupID,'currentStarsIndex',currentStarsIndex)
      CALL io_write_attint0(generalGroupID,'currentLatharmsIndex',currentLatharmsIndex)
      CALL io_write_attint0(generalGroupID,'currentStructureIndex',currentStructureIndex)
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      CALL io_write_attint0(generalGroupID,'currentStepfunctionIndex',currentStepfunctionIndex)
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      CALL io_write_attint0(generalGroupID,'fileFormatVersion',FILE_FORMAT_VERSION_const)
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      CALL h5gclose_f(generalGroupID, hdfError)

   END SUBROUTINE writePOTHeaderData
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   SUBROUTINE writeStarsHDF(fileID, starsIndex, structureIndex, stars)
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      INTEGER(HID_T), INTENT(IN) :: fileID
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      INTEGER,        INTENT(IN) :: starsIndex, structureIndex
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      TYPE(t_stars),  INTENT(IN) :: stars

      INTEGER(HID_T)            :: groupID
      INTEGER                   :: hdfError, ft2_gf_dim, dimsInt(7)
      CHARACTER(LEN=30)         :: groupName
      INTEGER(HSIZE_T)          :: dims(7)
      LOGICAL        :: l_exist

      INTEGER(HID_T)                   :: kv3SpaceID, kv3SetID
      INTEGER(HID_T)                   :: kv2SpaceID, kv2SetID
      INTEGER(HID_T)                   :: sk3SpaceID, sk3SetID
      INTEGER(HID_T)                   :: sk2SpaceID, sk2SetID
      INTEGER(HID_T)                   :: igSpaceID, igSetID
      INTEGER(HID_T)                   :: ig2SpaceID, ig2SetID
      INTEGER(HID_T)                   :: nstrSpaceID, nstrSetID
      INTEGER(HID_T)                   :: nstr2SpaceID, nstr2SetID
      INTEGER(HID_T)                   :: phi2SpaceID, phi2SetID
      INTEGER(HID_T)                   :: rgphsSpaceID, rgphsSetID
      INTEGER(HID_T)                   :: igfftSpaceID, igfftSetID
      INTEGER(HID_T)                   :: igfft2SpaceID, igfft2SetID
      INTEGER(HID_T)                   :: pgfftSpaceID, pgfftSetID
      INTEGER(HID_T)                   :: pgfft2SpaceID, pgfft2SetID
      INTEGER(HID_T)                   :: ft2_gfxSpaceID, ft2_gfxSetID
      INTEGER(HID_T)                   :: ft2_gfySpaceID, ft2_gfySetID

      WRITE(groupname,'(a,i0)') '/stars-', starsIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (l_exist) THEN
         CALL juDFT_error('stars entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeStarsHDF")
      END IF

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      INQUIRE(FILE='broyd',EXIST=l_exist)
      IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
      IF (l_exist) CALL juDFT_warn('Stars change but broyden files detected!')

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      CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

      ft2_gf_dim = SIZE(stars%ft2_gfx,1)

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      CALL io_write_attint0(groupID,'structureIndex',structureIndex)

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      CALL io_write_attreal0(groupID,'gmax',stars%gmax)
      CALL io_write_attreal0(groupID,'gmaxInit',stars%gmaxInit)
      CALL io_write_attint0(groupID,'ng3',stars%ng3)
      CALL io_write_attint0(groupID,'ng2',stars%ng2)
      CALL io_write_attint0(groupID,'mx1',stars%mx1)
      CALL io_write_attint0(groupID,'mx2',stars%mx2)
      CALL io_write_attint0(groupID,'mx3',stars%mx3)
      CALL io_write_attint0(groupID,'kimax',stars%kimax)
      CALL io_write_attint0(groupID,'kimax2',stars%kimax2)
      CALL io_write_attint0(groupID,'kq1_fft',stars%kq1_fft)
      CALL io_write_attint0(groupID,'kq2_fft',stars%kq2_fft)
      CALL io_write_attint0(groupID,'kq3_fft',stars%kq3_fft)
      CALL io_write_attint0(groupID,'kmxq_fft',stars%kmxq_fft)
      CALL io_write_attint0(groupID,'kxc1_fft',stars%kxc1_fft)
      CALL io_write_attint0(groupID,'kxc2_fft',stars%kxc2_fft)
      CALL io_write_attint0(groupID,'kxc3_fft',stars%kxc3_fft)
      CALL io_write_attint0(groupID,'ng3_fft',stars%ng3_fft)
      CALL io_write_attint0(groupID,'kmxxc_fft',stars%kmxxc_fft)
      CALL io_write_attint0(groupID,'nxc3_fft',stars%nxc3_fft)
      CALL io_write_attint0(groupID,'ft2_gf_dim',ft2_gf_dim)

      dims(:2)=(/3,stars%ng3/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),kv3SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "kv3", H5T_NATIVE_INTEGER, kv3SpaceID, kv3SetID, hdfError)
      CALL h5sclose_f(kv3SpaceID,hdfError)
      CALL io_write_integer2(kv3SetID,(/1,1/),dimsInt(:2),stars%kv3)
      CALL h5dclose_f(kv3SetID, hdfError)

      dims(:2)=(/2,stars%ng2/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),kv2SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "kv2", H5T_NATIVE_INTEGER, kv2SpaceID, kv2SetID, hdfError)
      CALL h5sclose_f(kv2SpaceID,hdfError)
      CALL io_write_integer2(kv2SetID,(/1,1/),dimsInt(:2),stars%kv2)
      CALL h5dclose_f(kv2SetID, hdfError)

      dims(:1)=(/stars%ng3/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),sk3SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "sk3", H5T_NATIVE_DOUBLE, sk3SpaceID, sk3SetID, hdfError)
      CALL h5sclose_f(sk3SpaceID,hdfError)
      CALL io_write_real1(sk3SetID,(/1/),dimsInt(:1),stars%sk3)
      CALL h5dclose_f(sk3SetID, hdfError)

      dims(:1)=(/stars%ng2/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),sk2SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "sk2", H5T_NATIVE_DOUBLE, sk2SpaceID, sk2SetID, hdfError)
      CALL h5sclose_f(sk2SpaceID,hdfError)
      CALL io_write_real1(sk2SetID,(/1/),dimsInt(:1),stars%sk2)
      CALL h5dclose_f(sk2SetID, hdfError)

      dims(:3)=(/2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
      dimsInt=dims
      CALL h5screate_simple_f(3,dims(:3),igSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ig", H5T_NATIVE_INTEGER, igSpaceID, igSetID, hdfError)
      CALL h5sclose_f(igSpaceID,hdfError)
      CALL io_write_integer3(igSetID,(/1,1,1/),dimsInt(:3),stars%ig)
      CALL h5dclose_f(igSetID, hdfError)

      dims(:1)=(/stars%ng3/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),ig2SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ig2", H5T_NATIVE_INTEGER, ig2SpaceID, ig2SetID, hdfError)
      CALL h5sclose_f(ig2SpaceID,hdfError)
      CALL io_write_integer1(ig2SetID,(/1/),dimsInt(:1),stars%ig2)
      CALL h5dclose_f(ig2SetID, hdfError)

      dims(:1)=(/stars%ng3/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),nstrSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "nstr", H5T_NATIVE_INTEGER, nstrSpaceID, nstrSetID, hdfError)
      CALL h5sclose_f(nstrSpaceID,hdfError)
      CALL io_write_integer1(nstrSetID,(/1/),dimsInt(:1),stars%nstr)
      CALL h5dclose_f(nstrSetID, hdfError)

      dims(:1)=(/stars%ng2/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),nstr2SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "nstr2", H5T_NATIVE_INTEGER, nstr2SpaceID, nstr2SetID, hdfError)
      CALL h5sclose_f(nstr2SpaceID,hdfError)
      CALL io_write_integer1(nstr2SetID,(/1/),dimsInt(:1),stars%nstr2)
      CALL h5dclose_f(nstr2SetID, hdfError)

      dims(:1)=(/stars%ng2/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),phi2SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "phi2", H5T_NATIVE_DOUBLE, phi2SpaceID, phi2SetID, hdfError)
      CALL h5sclose_f(phi2SpaceID,hdfError)
      CALL io_write_real1(phi2SetID,(/1/),dimsInt(:1),stars%phi2)
      CALL h5dclose_f(phi2SetID, hdfError)

      dims(:4)=(/2,2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
      dimsInt=dims
      CALL h5screate_simple_f(4,dims(:4),rgphsSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "rgphs", H5T_NATIVE_DOUBLE, rgphsSpaceID, rgphsSetID, hdfError)
      CALL h5sclose_f(rgphsSpaceID,hdfError)
      CALL io_write_complex3(rgphsSetID,(/-1,1,1,1/),dimsInt(:4),stars%rgphs)
      CALL h5dclose_f(rgphsSetID, hdfError)

      dims(:2)=(/stars%kimax+1,2/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),igfftSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "igfft", H5T_NATIVE_INTEGER, igfftSpaceID, igfftSetID, hdfError)
      CALL h5sclose_f(igfftSpaceID,hdfError)
      CALL io_write_integer2(igfftSetID,(/1,1/),dimsInt(:2),stars%igfft(0:stars%kimax,:))
      CALL h5dclose_f(igfftSetID, hdfError)

      dims(:2)=(/stars%kimax2+1,2/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),igfft2SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "igfft2", H5T_NATIVE_INTEGER, igfft2SpaceID, igfft2SetID, hdfError)
      CALL h5sclose_f(igfft2SpaceID,hdfError)
      CALL io_write_integer2(igfft2SetID,(/1,1/),dimsInt(:2),stars%igfft2(0:stars%kimax2,:))
      CALL h5dclose_f(igfft2SetID, hdfError)

      dims(:2)=(/2,stars%kimax+1/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),pgfftSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "pgfft", H5T_NATIVE_DOUBLE, pgfftSpaceID, pgfftSetID, hdfError)
      CALL h5sclose_f(pgfftSpaceID,hdfError)
      CALL io_write_complex1(pgfftSetID,(/-1,1/),dimsInt(:2),stars%pgfft(0:stars%kimax))
      CALL h5dclose_f(pgfftSetID, hdfError)

      dims(:2)=(/2,stars%kimax2+1/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),pgfft2SpaceID,hdfError)
      CALL h5dcreate_f(groupID, "pgfft2", H5T_NATIVE_DOUBLE, pgfft2SpaceID, pgfft2SetID, hdfError)
      CALL h5sclose_f(pgfft2SpaceID,hdfError)
      CALL io_write_complex1(pgfft2SetID,(/-1,1/),dimsInt(:2),stars%pgfft2(0:stars%kimax2))
      CALL h5dclose_f(pgfft2SetID, hdfError)

      dims(:1)=(/ft2_gf_dim/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),ft2_gfxSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ft2_gfx", H5T_NATIVE_DOUBLE, ft2_gfxSpaceID, ft2_gfxSetID, hdfError)
      CALL h5sclose_f(ft2_gfxSpaceID,hdfError)
      CALL io_write_real1(ft2_gfxSetID,(/1/),dimsInt(:1),stars%ft2_gfx)
      CALL h5dclose_f(ft2_gfxSetID, hdfError)

      dims(:1)=(/ft2_gf_dim/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),ft2_gfySpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ft2_gfy", H5T_NATIVE_DOUBLE, ft2_gfySpaceID, ft2_gfySetID, hdfError)
      CALL h5sclose_f(ft2_gfySpaceID,hdfError)
      CALL io_write_real1(ft2_gfySetID,(/1/),dimsInt(:1),stars%ft2_gfy)
      CALL h5dclose_f(ft2_gfySetID, hdfError)

      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE writeStarsHDF

   SUBROUTINE readStarsHDF(fileID, starsIndex, stars)

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      INTEGER(HID_T), INTENT(IN)    :: fileID
      INTEGER,        INTENT(IN)    :: starsIndex
      TYPE(t_stars),  INTENT(INOUT) :: stars
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      INTEGER(HID_T)            :: groupID
      INTEGER                   :: hdfError, ft2_gf_dim
      INTEGER                   :: dimsInt(7)
      CHARACTER(LEN=30)         :: groupName
      LOGICAL                   :: l_exist

      INTEGER(HID_T)                   :: kv3SetID
      INTEGER(HID_T)                   :: kv2SetID
      INTEGER(HID_T)                   :: sk3SetID
      INTEGER(HID_T)                   :: sk2SetID
      INTEGER(HID_T)                   :: igSetID
      INTEGER(HID_T)                   :: ig2SetID
      INTEGER(HID_T)                   :: nstrSetID
      INTEGER(HID_T)                   :: nstr2SetID
      INTEGER(HID_T)                   :: phi2SetID
      INTEGER(HID_T)                   :: rgphsSetID
      INTEGER(HID_T)                   :: igfftSetID
      INTEGER(HID_T)                   :: igfft2SetID
      INTEGER(HID_T)                   :: pgfftSetID
      INTEGER(HID_T)                   :: pgfft2SetID
      INTEGER(HID_T)                   :: ft2_gfxSetID
      INTEGER(HID_T)                   :: ft2_gfySetID

      WRITE(groupname,'(a,i0)') '/stars-', starsIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (.NOT.l_exist) THEN
         CALL juDFT_error('stars entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStarsHDF")
      END IF

      CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

      CALL io_read_attreal0(groupID,'gmax',stars%gmax)
      CALL io_read_attreal0(groupID,'gmaxInit',stars%gmaxInit)
      CALL io_read_attint0(groupID,'ng3',stars%ng3)
      CALL io_read_attint0(groupID,'ng2',stars%ng2)
      CALL io_read_attint0(groupID,'mx1',stars%mx1)
      CALL io_read_attint0(groupID,'mx2',stars%mx2)
      CALL io_read_attint0(groupID,'mx3',stars%mx3)
      CALL io_read_attint0(groupID,'kimax',stars%kimax)
      CALL io_read_attint0(groupID,'kimax2',stars%kimax2)
      CALL io_read_attint0(groupID,'kq1_fft',stars%kq1_fft)
      CALL io_read_attint0(groupID,'kq2_fft',stars%kq2_fft)
      CALL io_read_attint0(groupID,'kq3_fft',stars%kq3_fft)
      CALL io_read_attint0(groupID,'kmxq_fft',stars%kmxq_fft)
      CALL io_read_attint0(groupID,'kxc1_fft',stars%kxc1_fft)
      CALL io_read_attint0(groupID,'kxc2_fft',stars%kxc2_fft)
      CALL io_read_attint0(groupID,'kxc3_fft',stars%kxc3_fft)
      CALL io_read_attint0(groupID,'ng3_fft',stars%ng3_fft)
      CALL io_read_attint0(groupID,'kmxxc_fft',stars%kmxxc_fft)
      CALL io_read_attint0(groupID,'nxc3_fft',stars%nxc3_fft)
      CALL io_read_attint0(groupID,'ft2_gf_dim',ft2_gf_dim)

      IF(ALLOCATED(stars%kv3)) DEALLOCATE(stars%kv3)
      IF(ALLOCATED(stars%kv2)) DEALLOCATE(stars%kv2)
      IF(ALLOCATED(stars%sk3)) DEALLOCATE(stars%sk3)
      IF(ALLOCATED(stars%sk2)) DEALLOCATE(stars%sk2)
      IF(ALLOCATED(stars%ig)) DEALLOCATE(stars%ig)
      IF(ALLOCATED(stars%ig2)) DEALLOCATE(stars%ig2)
      IF(ALLOCATED(stars%nstr)) DEALLOCATE(stars%nstr)
      IF(ALLOCATED(stars%nstr2)) DEALLOCATE(stars%nstr2)
      IF(ALLOCATED(stars%phi2)) DEALLOCATE(stars%phi2)
      IF(ALLOCATED(stars%rgphs)) DEALLOCATE(stars%rgphs)
      IF(ALLOCATED(stars%igfft)) DEALLOCATE(stars%igfft)
      IF(ALLOCATED(stars%igfft2)) DEALLOCATE(stars%igfft2)
      IF(ALLOCATED(stars%pgfft)) DEALLOCATE(stars%pgfft)
      IF(ALLOCATED(stars%pgfft2)) DEALLOCATE(stars%pgfft2)
      IF(ALLOCATED(stars%ft2_gfx)) DEALLOCATE(stars%ft2_gfx)
      IF(ALLOCATED(stars%ft2_gfy)) DEALLOCATE(stars%ft2_gfy)

      ALLOCATE(stars%kv3(3,stars%ng3))
      ALLOCATE(stars%kv2(2,stars%ng2))
      ALLOCATE(stars%sk3(stars%ng3))
      ALLOCATE(stars%sk2(stars%ng2))
      ALLOCATE(stars%ig(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3))
      ALLOCATE(stars%ig2(stars%ng3))
      ALLOCATE(stars%nstr(stars%ng3))
      ALLOCATE(stars%nstr2(stars%ng2))
      ALLOCATE(stars%phi2(stars%ng2))
      ALLOCATE(stars%rgphs(-stars%mx1:stars%mx1,-stars%mx2:stars%mx2,-stars%mx3:stars%mx3))
      ALLOCATE(stars%igfft(0:stars%kimax,2))
      ALLOCATE(stars%igfft2(0:stars%kimax2,2))
      ALLOCATE(stars%pgfft(0:stars%kimax))
      ALLOCATE(stars%pgfft2(0:stars%kimax2))
      ALLOCATE(stars%ft2_gfx(0:ft2_gf_dim-1))
      ALLOCATE(stars%ft2_gfy(0:ft2_gf_dim-1))

      dimsInt(:2)=(/3,stars%ng3/)
      CALL h5dopen_f(groupID, 'kv3', kv3SetID, hdfError)
      CALL io_read_integer2(kv3SetID,(/1,1/),dimsInt(:2),stars%kv3)
      CALL h5dclose_f(kv3SetID, hdfError)

      dimsInt(:2)=(/2,stars%ng2/)
      CALL h5dopen_f(groupID, 'kv2', kv2SetID, hdfError)
      CALL io_read_integer2(kv2SetID,(/1,1/),dimsInt(:2),stars%kv2)
      CALL h5dclose_f(kv2SetID, hdfError)

      dimsInt(:1)=(/stars%ng3/)
      CALL h5dopen_f(groupID, 'sk3', sk3SetID, hdfError)
      CALL io_read_real1(sk3SetID,(/1/),dimsInt(:1),stars%sk3)
      CALL h5dclose_f(sk3SetID, hdfError)

      dimsInt(:1)=(/stars%ng2/)
      CALL h5dopen_f(groupID, 'sk2', sk2SetID, hdfError)
      CALL io_read_real1(sk2SetID,(/1/),dimsInt(:1),stars%sk2)
      CALL h5dclose_f(sk2SetID, hdfError)

      dimsInt(:3)=(/2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
      CALL h5dopen_f(groupID, 'ig', igSetID, hdfError)
      CALL io_read_integer3(igSetID,(/1,1,1/),dimsInt(:3),stars%ig)
      CALL h5dclose_f(igSetID, hdfError)

      dimsInt(:1)=(/stars%ng3/)
      CALL h5dopen_f(groupID, 'ig2', ig2SetID, hdfError)
      CALL io_read_integer1(ig2SetID,(/1/),dimsInt(:1),stars%ig2)
      CALL h5dclose_f(ig2SetID, hdfError)

      dimsInt(:1)=(/stars%ng3/)
      CALL h5dopen_f(groupID, 'nstr', nstrSetID, hdfError)
      CALL io_read_integer1(nstrSetID,(/1/),dimsInt(:1),stars%nstr)
      CALL h5dclose_f(nstrSetID, hdfError)

      dimsInt(:1)=(/stars%ng2/)
      CALL h5dopen_f(groupID, 'nstr2', nstr2SetID, hdfError)
      CALL io_read_integer1(nstr2SetID,(/1/),dimsInt(:1),stars%nstr2)
      CALL h5dclose_f(nstr2SetID, hdfError)

      dimsInt(:1)=(/stars%ng2/)
      CALL h5dopen_f(groupID, 'phi2', phi2SetID, hdfError)
      CALL io_read_real1(phi2SetID,(/1/),dimsInt(:1),stars%phi2)
      CALL h5dclose_f(phi2SetID, hdfError)

      dimsInt(:4)=(/2,2*stars%mx1+1,2*stars%mx2+1,2*stars%mx3+1/)
      CALL h5dopen_f(groupID, 'rgphs', rgphsSetID, hdfError)
      CALL io_read_complex3(rgphsSetID,(/-1,1,1,1/),dimsInt(:4),stars%rgphs)
      CALL h5dclose_f(rgphsSetID, hdfError)

      dimsInt(:2)=(/stars%kimax+1,2/)
      CALL h5dopen_f(groupID, 'igfft', igfftSetID, hdfError)
      CALL io_read_integer2(igfftSetID,(/1,1/),dimsInt(:2),stars%igfft(0:stars%kimax,:))
      CALL h5dclose_f(igfftSetID, hdfError)

      dimsInt(:2)=(/stars%kimax2+1,2/)
      CALL h5dopen_f(groupID, 'igfft2', igfft2SetID, hdfError)
      CALL io_read_integer2(igfft2SetID,(/1,1/),dimsInt(:2),stars%igfft2(0:stars%kimax2,:))
      CALL h5dclose_f(igfft2SetID, hdfError)

      dimsInt(:2)=(/2,stars%kimax+1/)
      CALL h5dopen_f(groupID, 'pgfft', pgfftSetID, hdfError)
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      CALL io_read_complex1(pgfftSetID,(/-1,1/),dimsInt(:2),stars%pgfft(0:stars%kimax))
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      CALL h5dclose_f(pgfftSetID, hdfError)

      dimsInt(:2)=(/2,stars%kimax2+1/)
      CALL h5dopen_f(groupID, 'pgfft2', pgfft2SetID, hdfError)
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      CALL io_read_complex1(pgfft2SetID,(/-1,1/),dimsInt(:2),stars%pgfft2(0:stars%kimax2))
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      CALL h5dclose_f(pgfft2SetID, hdfError)

      dimsInt(:1)=(/ft2_gf_dim/)
      CALL h5dopen_f(groupID, 'ft2_gfx', ft2_gfxSetID, hdfError)
      CALL io_read_real1(ft2_gfxSetID,(/1/),dimsInt(:1),stars%ft2_gfx)
      CALL h5dclose_f(ft2_gfxSetID, hdfError)

      dimsInt(:1)=(/ft2_gf_dim/)
      CALL h5dopen_f(groupID, 'ft2_gfy', ft2_gfySetID, hdfError)
      CALL io_read_real1(ft2_gfySetID,(/1/),dimsInt(:1),stars%ft2_gfy)
      CALL h5dclose_f(ft2_gfySetID, hdfError)

      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE readStarsHDF

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   SUBROUTINE peekStarsHDF(fileID, starsIndex, structureIndex)

      INTEGER(HID_T), INTENT(IN)    :: fileID
      INTEGER,        INTENT(IN)    :: starsIndex
      INTEGER,        INTENT(OUT)   :: structureIndex

      INTEGER(HID_T)            :: groupID
      INTEGER                   :: hdfError
      CHARACTER(LEN=30)         :: groupName
      LOGICAL                   :: l_exist

      WRITE(groupname,'(a,i0)') '/stars-', starsIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (.NOT.l_exist) THEN
         CALL juDFT_error('stars entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStarsHDF")
      END IF

      CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
      CALL io_read_attint0(groupID,'structureIndex',structureIndex)
      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE peekStarsHDF

634
   SUBROUTINE writeStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex, stars)
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      INTEGER(HID_T), INTENT(IN)    :: fileID
637
      INTEGER,        INTENT(IN)    :: stepfunctionIndex, starsIndex, structureIndex
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      TYPE(t_stars),  INTENT(IN)    :: stars

      INTEGER                   :: ifftd

      INTEGER                   :: hdfError
      INTEGER(HID_T)            :: groupID
      INTEGER(HID_T)            :: ustepSpaceID, ustepSetID
      INTEGER(HID_T)            :: ufftSpaceID, ufftSetID
      CHARACTER(LEN=30)         :: groupName
      INTEGER(HSIZE_T)          :: dims(7)
      INTEGER                   :: dimsInt(7)
      LOGICAL                   :: l_exist

      WRITE(groupname,'(a,i0)') '/stepfunction-', stepfunctionIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (l_exist) THEN
         CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeStepfunctionHDF")
      END IF

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      INQUIRE(FILE='broyd',EXIST=l_exist)
      IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
      IF (l_exist) CALL juDFT_warn('Stepfunction change but broyden files detected!')

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      ifftd = size(stars%ufft)

      CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

      CALL io_write_attint0(groupID,'starsIndex',starsIndex)
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      CALL io_write_attint0(groupID,'structureIndex',structureIndex)
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      CALL io_write_attint0(groupID,'ifftd',ifftd)
      CALL io_write_attint0(groupID,'ng3',stars%ng3)

      dims(:2)=(/2,stars%ng3/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),ustepSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ustep", H5T_NATIVE_DOUBLE, ustepSpaceID, ustepSetID, hdfError)
      CALL h5sclose_f(ustepSpaceID,hdfError)
      CALL io_write_complex1(ustepSetID,(/-1,1/),dimsInt(:2),stars%ustep)
      CALL h5dclose_f(ustepSetID, hdfError)

      dims(:1)=(/ifftd/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),ufftSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ufft", H5T_NATIVE_DOUBLE, ufftSpaceID, ufftSetID, hdfError)
      CALL h5sclose_f(ufftSpaceID,hdfError)
      CALL io_write_real1(ufftSetID,(/1/),dimsInt(:1),stars%ufft)
      CALL h5dclose_f(ufftSetID, hdfError)

      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE writeStepfunctionHDF

   SUBROUTINE readStepfunctionHDF(fileID, stepfunctionIndex, stars)

      INTEGER(HID_T), INTENT(IN)    :: fileID
      INTEGER,        INTENT(IN)    :: stepfunctionIndex
      TYPE(t_stars),  INTENT(INOUT) :: stars

      INTEGER                   :: starsIndex, ng3Temp, ifftd, ifftdStars
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      INTEGER                   :: structureIndex
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      INTEGER(HID_T)            :: groupID
      INTEGER                   :: hdfError
      INTEGER                   :: dimsInt(7)
      CHARACTER(LEN=30)         :: groupName
      LOGICAL                   :: l_exist

      INTEGER(HID_T)            :: ustepSetID
      INTEGER(HID_T)            :: ufftSetID

      WRITE(groupname,'(a,i0)') '/stepfunction-', stepfunctionIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (.NOT.l_exist) THEN
         CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStepfunctionHDF")
      END IF

      CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

      ifftdStars = 27*stars%mx1*stars%mx2*stars%mx3

      CALL io_read_attint0(groupID,'starsIndex',starsIndex)
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      CALL io_read_attint0(groupID,'structureIndex',structureIndex)
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      CALL io_read_attint0(groupID,'ng3',ng3Temp)
      CALL io_read_attint0(groupID,'ifftd',ifftd)

      IF((ng3Temp.NE.stars%ng3).OR.(ifftd.NE.ifftdStars)) THEN
         WRITE(*,'(a,i7,a,i7)') 'ng3   (stepfunction): ', ng3Temp, ' ng3   (stars) :', stars%ng3
         WRITE(*,'(a,i7,a,i7)') 'ifftd (stepfunction): ', ifftd,   ' ifftd (stars) :', ifftdStars
         CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' does not fit to stars.' ,calledby ="readStepfunctionHDF")
      END IF

      IF(ALLOCATED(stars%ustep)) DEALLOCATE(stars%ustep)
      IF(ALLOCATED(stars%ufft)) DEALLOCATE(stars%ufft)

      ALLOCATE(stars%ustep(stars%ng3))
      ALLOCATE(stars%ufft(0:ifftd-1))

      dimsInt(:2)=(/2,ng3Temp/)
      CALL h5dopen_f(groupID, 'ustep', ustepSetID, hdfError)
      CALL io_read_complex1(ustepSetID,(/-1,1/),dimsInt(:2),stars%ustep)
      CALL h5dclose_f(ustepSetID, hdfError)

      dimsInt(:1)=(/ifftd/)
      CALL h5dopen_f(groupID, 'ufft', ufftSetID, hdfError)
      CALL io_read_real1(ufftSetID,(/1/),dimsInt(:1),stars%ufft(0:ifftd-1))
      CALL h5dclose_f(ufftSetID, hdfError)

      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE readStepfunctionHDF

753
   SUBROUTINE peekStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex)
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      INTEGER(HID_T), INTENT(IN)    :: fileID
      INTEGER,        INTENT(IN)    :: stepfunctionIndex
757
      INTEGER,        INTENT(OUT)   :: starsIndex, structureIndex
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      INTEGER(HID_T)            :: groupID
      INTEGER                   :: hdfError
      CHARACTER(LEN=30)         :: groupName
      LOGICAL                   :: l_exist

      WRITE(groupname,'(a,i0)') '/stepfunction-', stepfunctionIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (.NOT.l_exist) THEN
         CALL juDFT_error('stepfunction entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStepfunctionHDF")
      END IF

      CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
      CALL io_read_attint0(groupID,'starsIndex',starsIndex)
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      CALL io_read_attint0(groupID,'structureIndex',structureIndex)
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      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE peekStepfunctionHDF

779
   SUBROUTINE writeLatharmsHDF(fileID, latharmsIndex, structureIndex, latharms)
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      INTEGER(HID_T), INTENT(IN)  :: fileID
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      INTEGER,        INTENT(IN)  :: latharmsIndex, structureIndex
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      TYPE(t_sphhar), INTENT(IN)  :: latharms

      INTEGER                   :: hdfError
      INTEGER(HID_T)            :: groupID
      INTEGER(HID_T)            :: nlhSpaceID, nlhSetID
      INTEGER(HID_T)            :: llhSpaceID, llhSetID
      INTEGER(HID_T)            :: nmemSpaceID, nmemSetID
      INTEGER(HID_T)            :: mlhSpaceID, mlhSetID
      INTEGER(HID_T)            :: clnuSpaceID, clnuSetID
      CHARACTER(LEN=30)         :: groupName
      INTEGER(HSIZE_T)          :: dims(7)
      INTEGER                   :: dimsInt(7)
      LOGICAL                   :: l_exist

      WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (l_exist) THEN
         CALL juDFT_error('latharms entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeLatharmsHDF")
      END IF

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      INQUIRE(FILE='broyd',EXIST=l_exist)
      IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
      IF (l_exist) CALL juDFT_warn('Lattice harmonics change but broyden files detected!')

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      CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

811
      CALL io_write_attint0(groupID,'structureIndex',structureIndex)
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      CALL io_write_attint0(groupID,'ntypsd',latharms%ntypsd)
      CALL io_write_attint0(groupID,'memd',latharms%memd)
      CALL io_write_attint0(groupID,'nlhd',latharms%nlhd)

      dims(:1)=(/latharms%ntypsd/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),nlhSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "nlh", H5T_NATIVE_INTEGER, nlhSpaceID, nlhSetID, hdfError)
      CALL h5sclose_f(nlhSpaceID,hdfError)
      CALL io_write_integer1(nlhSetID,(/1/),dimsInt(:1),latharms%nlh)
      CALL h5dclose_f(nlhSetID, hdfError)

      dims(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),llhSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "llh", H5T_NATIVE_INTEGER, llhSpaceID, llhSetID, hdfError)
      CALL h5sclose_f(llhSpaceID,hdfError)
      CALL io_write_integer2(llhSetID,(/1,1/),dimsInt(:2),latharms%llh)
      CALL h5dclose_f(llhSetID, hdfError)

      dims(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),nmemSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "nmem", H5T_NATIVE_INTEGER, nmemSpaceID, nmemSetID, hdfError)
      CALL h5sclose_f(nmemSpaceID,hdfError)
      CALL io_write_integer2(nmemSetID,(/1,1/),dimsInt(:2),latharms%nmem)
      CALL h5dclose_f(nmemSetID, hdfError)

      dims(:3)=(/latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
      dimsInt = dims
      CALL h5screate_simple_f(3,dims(:3),mlhSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "mlh", H5T_NATIVE_INTEGER, mlhSpaceID, mlhSetID, hdfError)
      CALL h5sclose_f(mlhSpaceID,hdfError)
      CALL io_write_integer3(mlhSetID,(/1,1,1/),dimsInt(:3),latharms%mlh)
      CALL h5dclose_f(mlhSetID, hdfError)

      dims(:4)=(/2,latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
      dimsInt = dims
      CALL h5screate_simple_f(4,dims(:4),clnuSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "clnu", H5T_NATIVE_DOUBLE, clnuSpaceID, clnuSetID, hdfError)
      CALL h5sclose_f(clnuSpaceID,hdfError)
      CALL io_write_complex3(clnuSetID,(/-1,1,1,1/),dimsInt(:4),latharms%clnu)
      CALL h5dclose_f(clnuSetID, hdfError)

      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE writeLatharmsHDF

   SUBROUTINE readLatharmsHDF(fileID, latharmsIndex, latharms)

      INTEGER(HID_T), INTENT(IN)  :: fileID
      INTEGER,        INTENT(IN)  :: latharmsIndex
      TYPE(t_sphhar), INTENT(INOUT) :: latharms

      INTEGER(HID_T)            :: nlhSetID, llhSetID, nmemSetID
      INTEGER(HID_T)            :: mlhSetID, clnuSetID, groupID
      CHARACTER(LEN=30)         :: groupName
      INTEGER                   :: hdfError
      INTEGER                   :: dimsInt(7)
      LOGICAL                   :: l_exist

      WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (.NOT.l_exist) THEN
         CALL juDFT_error('latharms entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readLatharmsHDF")
      END IF

      CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

      CALL io_read_attint0(groupID,'ntypsd',latharms%ntypsd)
      CALL io_read_attint0(groupID,'memd',latharms%memd)
      CALL io_read_attint0(groupID,'nlhd',latharms%nlhd)

      IF(ALLOCATED(latharms%nlh)) DEALLOCATE(latharms%nlh)
      IF(ALLOCATED(latharms%llh)) DEALLOCATE(latharms%llh)
      IF(ALLOCATED(latharms%nmem)) DEALLOCATE(latharms%nmem)
      IF(ALLOCATED(latharms%mlh)) DEALLOCATE(latharms%mlh)
      IF(ALLOCATED(latharms%clnu)) DEALLOCATE(latharms%clnu)

      ALLOCATE(latharms%clnu(latharms%memd,0:latharms%nlhd,latharms%ntypsd))
      ALLOCATE(latharms%llh(0:latharms%nlhd,latharms%ntypsd))
      ALLOCATE(latharms%mlh(latharms%memd,0:latharms%nlhd,latharms%ntypsd))
      ALLOCATE(latharms%nlh(latharms%ntypsd),latharms%nmem(0:latharms%nlhd,latharms%ntypsd))

      dimsInt(:1)=(/latharms%ntypsd/)
      CALL h5dopen_f(groupID, 'nlh', nlhSetID, hdfError)
      CALL io_read_integer1(nlhSetID,(/1/),dimsInt(:1),latharms%nlh)
      CALL h5dclose_f(nlhSetID, hdfError)

      dimsInt(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
      CALL h5dopen_f(groupID, 'llh', llhSetID, hdfError)
      CALL io_read_integer2(llhSetID,(/1,1/),dimsInt(:2),latharms%llh)
      CALL h5dclose_f(llhSetID, hdfError)

      dimsInt(:2)=(/latharms%nlhd+1,latharms%ntypsd/)
      CALL h5dopen_f(groupID, 'nmem', nmemSetID, hdfError)
      CALL io_read_integer2(nmemSetID,(/1,1/),dimsInt(:2),latharms%nmem)
      CALL h5dclose_f(nmemSetID, hdfError)

      dimsInt(:3)=(/latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
      CALL h5dopen_f(groupID, 'mlh', mlhSetID, hdfError)
      CALL io_read_integer3(mlhSetID,(/1,1,1/),dimsInt(:3),latharms%mlh)
      CALL h5dclose_f(mlhSetID, hdfError)

      dimsInt(:4)=(/2,latharms%memd,latharms%nlhd+1,latharms%ntypsd/)
      CALL h5dopen_f(groupID, 'clnu', clnuSetID, hdfError)
      CALL io_read_complex3(clnuSetID,(/-1,1,1,1/),dimsInt(:4),latharms%clnu)
      CALL h5dclose_f(clnuSetID, hdfError)

      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE readLatharmsHDF

927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951
   SUBROUTINE peekLatharmsHDF(fileID, latharmsIndex, structureIndex)

      INTEGER(HID_T), INTENT(IN)    :: fileID
      INTEGER,        INTENT(IN)    :: latharmsIndex
      INTEGER,        INTENT(OUT)   :: structureIndex

      INTEGER(HID_T)            :: groupID
      INTEGER                   :: hdfError
      CHARACTER(LEN=30)         :: groupName
      LOGICAL                   :: l_exist

      WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (.NOT.l_exist) THEN
         CALL juDFT_error('latharms entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readLatharmsHDF")
      END IF

      CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
      CALL io_read_attint0(groupID,'structureIndex',structureIndex)
      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE peekLatharmsHDF

952
   SUBROUTINE writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, structureIndex)
953 954 955 956 957 958 959 960

      INTEGER(HID_T), INTENT(IN) :: fileID
      INTEGER, INTENT(IN)        :: structureIndex
      TYPE(t_input),INTENT(IN)   :: input
      TYPE(t_atoms), INTENT(IN)  :: atoms
      TYPE(t_cell), INTENT(IN)   :: cell
      TYPE(t_vacuum), INTENT(IN) :: vacuum
      TYPE(t_oneD),INTENT(IN)    :: oneD
961
      TYPE(t_sym),INTENT(IN)     :: sym
962 963

      INTEGER(HID_T)            :: groupID
964
      INTEGER                   :: hdfError, i
965 966 967 968 969
      CHARACTER(LEN=30)         :: groupName
      INTEGER(HSIZE_T)          :: dims(7)
      INTEGER                   :: dimsInt(7)
      LOGICAL                   :: l_exist

970 971 972 973 974 975 976 977
      !LDA+U arrays (start)
      INTEGER                   :: ldau_AtomType(MAX(1,atoms%n_u))
      INTEGER                   :: ldau_l(MAX(1,atoms%n_u))
      INTEGER                   :: ldau_l_amf(MAX(1,atoms%n_u)) ! 1 = true, 0 = false
      REAL                      :: ldau_U(MAX(1,atoms%n_u))
      REAL                      :: ldau_J(MAX(1,atoms%n_u))
      !LDA+U arrays (end)

978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993
      INTEGER(HID_T)                   :: amatSpaceID, amatSetID
      INTEGER(HID_T)                   :: nzSpaceID, nzSetID
      INTEGER(HID_T)                   :: neqSpaceID, neqSetID
      INTEGER(HID_T)                   :: jriSpaceID, jriSetID
      INTEGER(HID_T)                   :: lmaxSpaceID, lmaxSetID
      INTEGER(HID_T)                   :: ngoprSpaceID, ngoprSetID
      INTEGER(HID_T)                   :: ntypsySpaceID, ntypsySetID
      INTEGER(HID_T)                   :: nlhtypSpaceID, nlhtypSetID
      INTEGER(HID_T)                   :: invsatSpaceID, invsatSetID
      INTEGER(HID_T)                   :: rmtSpaceID, rmtSetID
      INTEGER(HID_T)                   :: dxSpaceID, dxSetID
      INTEGER(HID_T)                   :: volmtsSpaceID, volmtsSetID
      INTEGER(HID_T)                   :: rmshSpaceID, rmshSetID
      INTEGER(HID_T)                   :: zatomSpaceID, zatomSetID
      INTEGER(HID_T)                   :: posSpaceID, posSetID
      INTEGER(HID_T)                   :: taualSpaceID, taualSetID
994 995
      INTEGER(HID_T)                   :: mrotSpaceID, mrotSetID
      INTEGER(HID_T)                   :: tauSpaceID, tauSetID
996

997 998 999 1000 1001 1002 1003 1004
      !LDA+U IDs (start)
      INTEGER(HID_T)                   :: ldau_AtomTypeSpaceID, ldau_AtomTypeSetID
      INTEGER(HID_T)                   :: ldau_lSpaceID, ldau_lSetID
      INTEGER(HID_T)                   :: ldau_l_amfSpaceID, ldau_l_amfSetID
      INTEGER(HID_T)                   :: ldau_USpaceID, ldau_USetID
      INTEGER(HID_T)                   :: ldau_JSpaceID, ldau_JSetID
      !LDA+U IDs (end)

1005 1006 1007 1008 1009 1010 1011 1012
      WRITE(groupname,'(a,i0)') '/structure-', structureIndex

      l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))

      IF (l_exist) THEN
         CALL juDFT_error('structure entry '//TRIM(ADJUSTL(groupName))//' already exists.' ,calledby ="writeStructureHDF")
      END IF

1013 1014
      INQUIRE(FILE='broyd',EXIST=l_exist)
      IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
1015
      IF (l_exist) CALL juDFT_warn('Structure / parameter change but broyden files detected!')
1016

1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030
      CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

      CALL io_write_attlog0(groupID,'l_film',input%film)

      CALL io_write_attreal0(groupID,'omtil',cell%omtil)
      CALL io_write_attreal0(groupID,'area',cell%area)
      CALL io_write_attreal0(groupID,'z1',cell%z1)
      CALL io_write_attreal0(groupID,'vol',cell%vol)
      CALL io_write_attreal0(groupID,'volint',cell%volint)

      CALL io_write_attint0(groupID,'ntype',atoms%ntype)
      CALL io_write_attint0(groupID,'nat',atoms%nat)
      CALL io_write_attint0(groupID,'lmaxd',atoms%lmaxd)
      CALL io_write_attint0(groupID,'jmtd',atoms%jmtd)
1031
      CALL io_write_attint0(groupID,'n_u',atoms%n_u)
1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047

      CALL io_write_attint0(groupID,'nmz',vacuum%nmz)
      CALL io_write_attint0(groupID,'nmzd',vacuum%nmzd)
      CALL io_write_attint0(groupID,'nmzxy',vacuum%nmzxy)
      CALL io_write_attint0(groupID,'nmzxyd',vacuum%nmzxyd)
      CALL io_write_attint0(groupID,'layerd',vacuum%layerd)
      CALL io_write_attint0(groupID,'layers',vacuum%layers)
      CALL io_write_attint0(groupID,'nvac',vacuum%nvac)
      CALL io_write_attint0(groupID,'nvacd',vacuum%nvacd)
      CALL io_write_attint0(groupID,'nstars',vacuum%nstars)
      CALL io_write_attint0(groupID,'nstm',vacuum%nstm)
      CALL io_write_attreal0(groupID,'delz',vacuum%delz)
      CALL io_write_attreal0(groupID,'dvac',vacuum%dvac)

      CALL io_write_attint0(groupID,'od_nq2',oneD%odi%nq2)

1048 1049 1050 1051 1052 1053 1054 1055
      CALL io_write_attlog0(groupID,'invs2',sym%invs2)
      CALL io_write_attlog0(groupID,'invs',sym%invs)
      CALL io_write_attlog0(groupID,'zrfs',sym%zrfs)
      CALL io_write_attint0(groupID,'nop',sym%nop)
      CALL io_write_attint0(groupID,'nop2',sym%nop2)
      CALL io_write_attchar0(groupID,'latnam',sym%latnam)
      CALL io_write_attchar0(groupID,'namgrp',sym%namgrp)

1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183
      dims(:2)=(/3,3/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),amatSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "amat", H5T_NATIVE_DOUBLE, amatSpaceID, amatSetID, hdfError)
      CALL h5sclose_f(amatSpaceID,hdfError)
      CALL io_write_real2(amatSetID,(/1,1/),dimsInt(:2),cell%amat)
      CALL h5dclose_f(amatSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),nzSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "nz", H5T_NATIVE_INTEGER, nzSpaceID, nzSetID, hdfError)
      CALL h5sclose_f(nzSpaceID,hdfError)
      CALL io_write_integer1(nzSetID,(/1/),dimsInt(:1),atoms%nz)
      CALL h5dclose_f(nzSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),neqSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "neq", H5T_NATIVE_INTEGER, neqSpaceID, neqSetID, hdfError)
      CALL h5sclose_f(neqSpaceID,hdfError)
      CALL io_write_integer1(neqSetID,(/1/),dimsInt(:1),atoms%neq)
      CALL h5dclose_f(neqSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),jriSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "jri", H5T_NATIVE_INTEGER, jriSpaceID, jriSetID, hdfError)
      CALL h5sclose_f(jriSpaceID,hdfError)
      CALL io_write_integer1(jriSetID,(/1/),dimsInt(:1),atoms%jri)
      CALL h5dclose_f(jriSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),lmaxSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "lmax", H5T_NATIVE_INTEGER, lmaxSpaceID, lmaxSetID, hdfError)
      CALL h5sclose_f(lmaxSpaceID,hdfError)
      CALL io_write_integer1(lmaxSetID,(/1/),dimsInt(:1),atoms%lmax)
      CALL h5dclose_f(lmaxSetID, hdfError)

      dims(:1)=(/atoms%nat/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),ngoprSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ngopr", H5T_NATIVE_INTEGER, ngoprSpaceID, ngoprSetID, hdfError)
      CALL h5sclose_f(ngoprSpaceID,hdfError)
      CALL io_write_integer1(ngoprSetID,(/1/),dimsInt(:1),atoms%ngopr)
      CALL h5dclose_f(ngoprSetID, hdfError)

      dims(:1)=(/atoms%nat/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),ntypsySpaceID,hdfError)
      CALL h5dcreate_f(groupID, "ntypsy", H5T_NATIVE_INTEGER, ntypsySpaceID, ntypsySetID, hdfError)
      CALL h5sclose_f(ntypsySpaceID,hdfError)
      CALL io_write_integer1(ntypsySetID,(/1/),dimsInt(:1),atoms%ntypsy)
      CALL h5dclose_f(ntypsySetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),nlhtypSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "nlhtyp", H5T_NATIVE_INTEGER, nlhtypSpaceID, nlhtypSetID, hdfError)
      CALL h5sclose_f(nlhtypSpaceID,hdfError)
      CALL io_write_integer1(nlhtypSetID,(/1/),dimsInt(:1),atoms%nlhtyp)
      CALL h5dclose_f(nlhtypSetID, hdfError)

      dims(:1)=(/atoms%nat/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),invsatSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "invsat", H5T_NATIVE_INTEGER, invsatSpaceID, invsatSetID, hdfError)
      CALL h5sclose_f(invsatSpaceID,hdfError)
      CALL io_write_integer1(invsatSetID,(/1/),dimsInt(:1),atoms%invsat)
      CALL h5dclose_f(invsatSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),rmtSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "rmt", H5T_NATIVE_DOUBLE, rmtSpaceID, rmtSetID, hdfError)
      CALL h5sclose_f(rmtSpaceID,hdfError)
      CALL io_write_real1(rmtSetID,(/1/),dimsInt(:1),atoms%rmt)
      CALL h5dclose_f(rmtSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),dxSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "dx", H5T_NATIVE_DOUBLE, dxSpaceID, dxSetID, hdfError)
      CALL h5sclose_f(dxSpaceID,hdfError)
      CALL io_write_real1(dxSetID,(/1/),dimsInt(:1),atoms%dx)
      CALL h5dclose_f(dxSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),volmtsSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "volmts", H5T_NATIVE_DOUBLE, volmtsSpaceID, volmtsSetID, hdfError)
      CALL h5sclose_f(volmtsSpaceID,hdfError)
      CALL io_write_real1(volmtsSetID,(/1/),dimsInt(:1),atoms%volmts)
      CALL h5dclose_f(volmtsSetID, hdfError)

      dims(:2)=(/atoms%jmtd,atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),rmshSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "rmsh", H5T_NATIVE_DOUBLE, rmshSpaceID, rmshSetID, hdfError)
      CALL h5sclose_f(rmshSpaceID,hdfError)
      CALL io_write_real2(rmshSetID,(/1,1/),dimsInt(:2),atoms%rmsh)
      CALL h5dclose_f(rmshSetID, hdfError)

      dims(:1)=(/atoms%ntype/)
      dimsInt = dims
      CALL h5screate_simple_f(1,dims(:1),zatomSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "zatom", H5T_NATIVE_DOUBLE, zatomSpaceID, zatomSetID, hdfError)
      CALL h5sclose_f(zatomSpaceID,hdfError)
      CALL io_write_real1(zatomSetID,(/1/),dimsInt(:1),atoms%zatom)
      CALL h5dclose_f(zatomSetID, hdfError)

      dims(:2)=(/3,atoms%nat/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),posSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "pos", H5T_NATIVE_DOUBLE, posSpaceID, posSetID, hdfError)
      CALL h5sclose_f(posSpaceID,hdfError)
      CALL io_write_real2(posSetID,(/1,1/),dimsInt(:2),atoms%pos)
      CALL h5dclose_f(posSetID, hdfError)

      dims(:2)=(/3,atoms%nat/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),taualSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "taual", H5T_NATIVE_DOUBLE, taualSpaceID, taualSetID, hdfError)
      CALL h5sclose_f(taualSpaceID,hdfError)
      CALL io_write_real2(taualSetID,(/1,1/),dimsInt(:2),atoms%taual)
      CALL h5dclose_f(taualSetID, hdfError)

1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199
      dims(:3)=(/3,3,sym%nop/)
      dimsInt = dims
      CALL h5screate_simple_f(3,dims(:3),mrotSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "mrot", H5T_NATIVE_INTEGER, mrotSpaceID, mrotSetID, hdfError)
      CALL h5sclose_f(mrotSpaceID,hdfError)
      CALL io_write_integer3(mrotSetID,(/1,1,1/),dimsInt(:3),sym%mrot)
      CALL h5dclose_f(mrotSetID, hdfError)

      dims(:2)=(/3,sym%nop/)
      dimsInt = dims
      CALL h5screate_simple_f(2,dims(:2),tauSpaceID,hdfError)
      CALL h5dcreate_f(groupID, "tau", H5T_NATIVE_DOUBLE, tauSpaceID, tauSetID, hdfError)
      CALL h5sclose_f(tauSpaceID,hdfError)
      CALL io_write_real2(tauSetID,(/1,1/),dimsInt(:2),sym%tau)
      CALL h5dclose_f(tauSetID, hdfError)

1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252
      !LDA+U data (start)
      IF(atoms%n_u.GT.0) THEN
         ldau_l_amf = 0
         DO i = 1, atoms%n_u
            ldau_AtomType(i) = atoms%lda_u(i)%atomType
            ldau_l(i) = atoms%lda_u(i)%l
            ldau_U(i) = atoms%lda_u(i)%u
            ldau_J(i) = atoms%lda_u(i)%j
            IF(atoms%lda_u(i)%l_amf) ldau_l_amf(i) = 1
         END DO

         dims(:1)=(/atoms%n_u/)
         dimsInt = dims
         CALL h5screate_simple_f(1,dims(:1),ldau_AtomTypeSpaceID,hdfError)
         CALL h5dcreate_f(groupID, "ldau_AtomType", H5T_NATIVE_INTEGER, ldau_AtomTypeSpaceID, ldau_AtomTypeSetID, hdfError)
         CALL h5sclose_f(ldau_AtomTypeSpaceID,hdfError)
         CALL io_write_integer1(ldau_AtomTypeSetID,(/1/),dimsInt(:1),ldau_AtomType(:atoms%n_u))
         CALL h5dclose_f(ldau_AtomTypeSetID, hdfError)

         dims(:1)=(/atoms%n_u/)
         dimsInt = dims
         CALL h5screate_simple_f(1,dims(:1),ldau_lSpaceID,hdfError)
         CALL h5dcreate_f(groupID, "ldau_l", H5T_NATIVE_INTEGER, ldau_lSpaceID, ldau_lSetID, hdfError)
         CALL h5sclose_f(ldau_lSpaceID,hdfError)
         CALL io_write_integer1(ldau_lSetID,(/1/),dimsInt(:1),ldau_l(:atoms%n_u))
         CALL h5dclose_f(ldau_lSetID, hdfError)

         dims(:1)=(/atoms%n_u/)
         dimsInt = dims
         CALL h5screate_simple_f(1,dims(:1),ldau_l_amfSpaceID,hdfError)
         CALL h5dcreate_f(groupID, "ldau_l_amf", H5T_NATIVE_INTEGER, ldau_l_amfSpaceID, ldau_l_amfSetID, hdfError)
         CALL h5sclose_f(ldau_l_amfSpaceID,hdfError)
         CALL io_write_integer1(ldau_l_amfSetID,(/1/),dimsInt(:1),ldau_l_amf(:atoms%n_u))
         CALL h5dclose_f(ldau_l_amfSetID, hdfError)

         dims(:1)=(/atoms%n_u/)
         dimsInt = dims
         CALL h5screate_simple_f(1,dims(:1),ldau_USpaceID,hdfError)
         CALL h5dcreate_f(groupID, "ldau_U", H5T_NATIVE_DOUBLE, ldau_USpaceID, ldau_USetID, hdfError)
         CALL h5sclose_f(ldau_USpaceID,hdfError)
         CALL io_write_real1(ldau_USetID,(/1/),dimsInt(:1),ldau_U(:atoms%n_u))
         CALL h5dclose_f(ldau_USetID, hdfError)

         dims(:1)=(/atoms%n_u/)
         dimsInt = dims
         CALL h5screate_simple_f(1,dims(:1),ldau_JSpaceID,hdfError)
         CALL h5dcreate_f(groupID, "ldau_J", H5T_NATIVE_DOUBLE, ldau_JSpaceID, ldau_JSetID, hdfError)
         CALL h5sclose_f(ldau_JSpaceID,hdfError)
         CALL io_write_real1(ldau_JSetID,(/1/),dimsInt(:1),ldau_J(:atoms%n_u))
         CALL h5dclose_f(ldau_JSetID, hdfError)
      END IF
      !LDA+U data (end)

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      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE writeStructureHDF

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   SUBROUTINE readStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, structureIndex)
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      INTEGER(HID_T), INTENT(IN)    :: fileID
      INTEGER, INTENT(IN)           :: structureIndex
      TYPE(t_input),INTENT(INOUT)   :: input
      TYPE(t_atoms), INTENT(INOUT)  :: atoms
      TYPE(t_cell), INTENT(INOUT)   :: cell
      TYPE(t_vacuum), INTENT(INOUT) :: vacuum
      TYPE(t_oneD),INTENT(INOUT)    :: oneD
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      TYPE(t_sym),INTENT(INOUT)     :: sym
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      INTEGER(HID_T)            :: groupID, generalGroupID
      INTEGER                   :: hdfError, fileFormatVersion, i
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      CHARACTER(LEN=30)         :: groupName
      INTEGER                   :: dimsInt(7)
      LOGICAL                   :: l_exist

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      !LDA+U arrays (start)
      INTEGER, ALLOCATABLE             :: ldau_AtomType(:)
      INTEGER, ALLOCATABLE             :: ldau_l(:)
      INTEGER, ALLOCATABLE             :: ldau_l_amf(:) ! 1 = true, 0 = false
      REAL, ALLOCATABLE                :: ldau_U(:)
      REAL, ALLOCATABLE                :: ldau_J(:)

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      INTEGER(HID_T)                   :: amatSetID
      INTEGER(HID_T)                   :: nzSetID
      INTEGER(HID_T)                   :: neqSetID
      INTEGER(HID_T)                   :: jriSetID
      INTEGER(HID_T)                   :: lmaxSetID
      INTEGER(HID_T)                   :: ngoprSetID
      INTEGER(HID_T)                   :: ntypsySetID
      INTEGER(HID_T)                   :: nlhtypSetID
      INTEGER(HID_T)                   :: invsatSetID
      INTEGER(HID_T)                   :: rmtSetID
      INTEGER(HID_T)                   :: dxSetID
      INTEGER(HID_T)                   :: volmtsSetID
      INTEGER(HID_T)                   :: rmshSetID
      INTEGER(HID_T)                   :: zatomSetID
      INTEGER(HID_T)                   :: posSetID
      INTEGER(HID_T)                   :: taualSetID
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      INTEGER(HID_T)                   :: mrotSetID
      INTEGER(HID_T)                   :: tauSetID
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      !LDA+U IDs (start)
      INTEGER(HID_T)                   :: ldau_AtomTypeSetID
      INTEGER(HID_T)                   :: ldau_lSetID
      INTEGER(HID_T)                   :: ldau_l_amfSetID
      INTEGER(HID_T)                   :: ldau_USetID
      INTEGER(HID_T)                   :: ldau_JSetID
      !LDA+U IDs (end)

      CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
      ! read in file format version from the header '/general'
      CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)

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