cdnpot_io_hdf.F90 129 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)
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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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      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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      readDensityIndex = 0
      lastDensityIndex = 0
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      fileFormatVersion = 0
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      INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
      IF(l_exist) THEN ! only open file
         CALL h5fopen_f('cdn.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,'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)') 'cdn.hdf has file format version ', fileFormatVersion
            CALL juDFT_error('cdn.hdf file format not readable.' ,calledby ="openCDN_HDF")
         END IF
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      ELSE ! create file
         CALL h5fcreate_f('cdn.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,'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)

427 428 429
      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

628
   SUBROUTINE writeStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex, stars)
629 630

      INTEGER(HID_T), INTENT(IN)    :: fileID
631
      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)
662
      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
693
      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)
717
      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

747
   SUBROUTINE peekStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex)
748 749 750

      INTEGER(HID_T), INTENT(IN)    :: fileID
      INTEGER,        INTENT(IN)    :: stepfunctionIndex
751
      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)
768
      CALL io_read_attint0(groupID,'structureIndex',structureIndex)
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      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE peekStepfunctionHDF

773
   SUBROUTINE writeLatharmsHDF(fileID, latharmsIndex, structureIndex, latharms)
774 775

      INTEGER(HID_T), INTENT(IN)  :: fileID
776
      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!')

803 804
      CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)

805
      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

921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945
   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

946
   SUBROUTINE writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, structureIndex)
947 948 949 950 951 952 953 954

      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
955
      TYPE(t_sym),INTENT(IN)     :: sym
956 957

      INTEGER(HID_T)            :: groupID
958
      INTEGER                   :: hdfError, i
959 960 961 962 963
      CHARACTER(LEN=30)         :: groupName
      INTEGER(HSIZE_T)          :: dims(7)
      INTEGER                   :: dimsInt(7)
      LOGICAL                   :: l_exist

964 965 966 967 968 969 970 971
      !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)

972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987
      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
988 989
      INTEGER(HID_T)                   :: mrotSpaceID, mrotSetID
      INTEGER(HID_T)                   :: tauSpaceID, tauSetID
990

991 992 993 994 995 996 997 998
      !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)

999 1000 1001 1002 1003 1004 1005 1006
      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

1007 1008
      INQUIRE(FILE='broyd',EXIST=l_exist)
      IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
1009
      IF (l_exist) CALL juDFT_warn('Structure / parameter change but broyden files detected!')
1010

1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024
      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)
1025
      CALL io_write_attint0(groupID,'n_u',atoms%n_u)
1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041

      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)

1042 1043 1044 1045 1046 1047 1048 1049
      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)

1050 1051 1052 1053 1054 1055 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
      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)

1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193
      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)

1194 1195 1196 1197 1198 1199 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
      !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)

1247 1248 1249 1250
      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE writeStructureHDF

1251
   SUBROUTINE readStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, structureIndex)
1252 1253 1254 1255 1256 1257 1258 1259

      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
1260
      TYPE(t_sym),INTENT(INOUT)     :: sym
1261

1262 1263
      INTEGER(HID_T)            :: groupID, generalGroupID
      INTEGER                   :: hdfError, fileFormatVersion, i
1264 1265 1266 1267
      CHARACTER(LEN=30)         :: groupName
      INTEGER                   :: dimsInt(7)
      LOGICAL                   :: l_exist

1268 1269 1270 1271 1272 1273 1274
      !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
1293

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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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      WRITE(groupname,'(a,i0)') '/structure-', structureIndex

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

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

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

      CALL io_read_attlog0(groupID,'l_film',input%film)

      CALL io_read_attreal0(groupID,'omtil',cell%omtil)
      CALL io_read_attreal0(groupID,'area',cell%area)
      CALL io_read_attreal0(groupID,'z1',cell%z1)
      CALL io_read_attreal0(groupID,'vol',cell%vol)
      CALL io_read_attreal0(groupID,'volint',cell%volint)

      CALL io_read_attint0(groupID,'ntype',atoms%ntype)
      CALL io_read_attint0(groupID,'nat',atoms%nat)
      CALL io_read_attint0(groupID,'lmaxd',atoms%lmaxd)
      CALL io_read_attint0(groupID,'jmtd',atoms%jmtd)

      CALL io_read_attint0(groupID,'nmz',vacuum%nmz)
      CALL io_read_attint0(groupID,'nmzd',vacuum%nmzd)
      CALL io_read_attint0(groupID,'nmzxy',vacuum%nmzxy)
      CALL io_read_attint0(groupID,'nmzxyd',vacuum%nmzxyd)
      CALL io_read_attint0(groupID,'layerd',vacuum%layerd)
      CALL io_read_attint0(groupID,'layers',vacuum%layers)
      CALL io_read_attint0(groupID,'nvac',vacuum%nvac)
      CALL io_read_attint0(groupID,'nvacd',vacuum%nvacd)
      CALL io_read_attint0(groupID,'nstars',vacuum%nstars)
      CALL io_read_attint0(groupID,'nstm',vacuum%nstm)
      CALL io_read_attreal0(groupID,'delz',vacuum%delz)
      CALL io_read_attreal0(groupID,'dvac',vacuum%dvac)

      CALL io_read_attint0(groupID,'od_nq2',oneD%odi%nq2)

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      CALL io_read_attlog0(groupID,'invs2',sym%invs2)
      CALL io_read_attlog0(groupID,'invs',sym%invs)
      CALL io_read_attlog0(groupID,'zrfs',sym%zrfs)
      CALL io_read_attint0(groupID,'nop',sym%nop)
      CALL io_read_attint0(groupID,'nop2',sym%nop2)
      CALL io_read_attchar0(groupID,'latnam',sym%latnam)
      CALL io_read_attchar0(groupID,'namgrp',sym%namgrp)

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      IF(fileFormatVersion.GE.29) THEN
         CALL io_read_attint0(groupID,'n_u',atoms%n_u)
         IF(ALLOCATED(atoms%lda_u)) DEALLOCATE(atoms%lda_u)
         ALLOCATE(atoms%lda_u(atoms%n_u))
      END IF

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      IF(ALLOCATED(atoms%nz)) DEALLOCATE(atoms%nz)
      IF(ALLOCATED(atoms%neq)) DEALLOCATE(atoms%neq)
      IF(ALLOCATED(atoms%jri)) DEALLOCATE(atoms%jri)
      IF(ALLOCATED(atoms%lmax)) DEALLOCATE(atoms%lmax)
      IF(ALLOCATED(atoms%ngopr)) DEALLOCATE(atoms%ngopr)
      IF(ALLOCATED(atoms%ntypsy)) DEALLOCATE(atoms%ntypsy)
      IF(ALLOCATED(atoms%nlhtyp)) DEALLOCATE(atoms%nlhtyp)
      IF(ALLOCATED(atoms%invsat)) DEALLOCATE(atoms%invsat)
      IF(ALLOCATED(atoms%rmt)) DEALLOCATE(atoms%rmt)
      IF(ALLOCATED(atoms%dx)) DEALLOCATE(atoms%dx)
      IF(ALLOCATED(atoms%volmts)) DEALLOCATE(atoms%volmts)
      IF(ALLOCATED(atoms%rmsh)) DEALLOCATE(atoms%rmsh)
      IF(ALLOCATED(atoms%zatom)) DEALLOCATE(atoms%zatom)
      IF(ALLOCATED(atoms%pos)) DEALLOCATE(atoms%pos)
      IF(ALLOCATED(atoms%taual)) DEALLOCATE(atoms%taual)
1373 1374
      IF(ALLOCATED(sym%mrot)) DEALLOCATE(sym%mrot)
      IF(ALLOCATED(sym%tau)) DEALLOCATE(sym%tau)
1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390

      ALLOCATE(atoms%nz(atoms%ntype))
      ALLOCATE(atoms%neq(atoms%ntype))
      ALLOCATE(atoms%jri(atoms%ntype))
      ALLOCATE(atoms%lmax(atoms%ntype))
      ALLOCATE(atoms%ngopr(atoms%nat))
      ALLOCATE(atoms%ntypsy(atoms%nat))
      ALLOCATE(atoms%nlhtyp(atoms%ntype))
      ALLOCATE(atoms%invsat(atoms%nat))
      ALLOCATE(atoms%rmt(atoms%ntype))
      ALLOCATE(atoms%dx(atoms%ntype))
      ALLOCATE(atoms%volmts(atoms%ntype))
      ALLOCATE(atoms%rmsh(atoms%jmtd,atoms%ntype))
      ALLOCATE(atoms%zatom(atoms%ntype))
      ALLOCATE(atoms%pos(3,atoms%nat))
      ALLOCATE(atoms%taual(3,atoms%nat))
1391 1392
      ALLOCATE(sym%mrot(3,3,sym%nop))
      ALLOCATE(sym%tau(3,sym%nop))
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      dimsInt(:2)=(/3,3/)
      CALL h5dopen_f(groupID, 'amat', amatSetID, hdfError)
      CALL io_read_real2(amatSetID,(/1,1/),dimsInt(:2),cell%amat)
      CALL h5dclose_f(amatSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'nz', nzSetID, hdfError)
      CALL io_read_integer1(nzSetID,(/1/),dimsInt(:1),atoms%nz)
      CALL h5dclose_f(nzSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'neq', neqSetID, hdfError)
      CALL io_read_integer1(neqSetID,(/1/),dimsInt(:1),atoms%neq)
      CALL h5dclose_f(neqSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
1410
      CALL h5dopen_f(groupID, 'jri', jriSetID, hdfError)
1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473
      CALL io_read_integer1(jriSetID,(/1/),dimsInt(:1),atoms%jri)
      CALL h5dclose_f(jriSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'lmax', lmaxSetID, hdfError)
      CALL io_read_integer1(lmaxSetID,(/1/),dimsInt(:1),atoms%lmax)
      CALL h5dclose_f(lmaxSetID, hdfError)

      dimsInt(:1)=(/atoms%nat/)
      CALL h5dopen_f(groupID, 'ngopr', ngoprSetID, hdfError)
      CALL io_read_integer1(ngoprSetID,(/1/),dimsInt(:1),atoms%ngopr)
      CALL h5dclose_f(ngoprSetID, hdfError)

      dimsInt(:1)=(/atoms%nat/)
      CALL h5dopen_f(groupID, 'ntypsy', ntypsySetID, hdfError)
      CALL io_read_integer1(ntypsySetID,(/1/),dimsInt(:1),atoms%ntypsy)
      CALL h5dclose_f(ntypsySetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'nlhtyp', nlhtypSetID, hdfError)
      CALL io_read_integer1(nlhtypSetID,(/1/),dimsInt(:1),atoms%nlhtyp)
      CALL h5dclose_f(nlhtypSetID, hdfError)

      dimsInt(:1)=(/atoms%nat/)
      CALL h5dopen_f(groupID, 'invsat', invsatSetID, hdfError)
      CALL io_read_integer1(invsatSetID,(/1/),dimsInt(:1),atoms%invsat)
      CALL h5dclose_f(invsatSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'rmt', rmtSetID, hdfError)
      CALL io_read_real1(rmtSetID,(/1/),dimsInt(:1),atoms%rmt)
      CALL h5dclose_f(rmtSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'dx', dxSetID, hdfError)
      CALL io_read_real1(dxSetID,(/1/),dimsInt(:1),atoms%dx)
      CALL h5dclose_f(dxSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'volmts', volmtsSetID, hdfError)
      CALL io_read_real1(volmtsSetID,(/1/),dimsInt(:1),atoms%volmts)
      CALL h5dclose_f(volmtsSetID, hdfError)

      dimsInt(:2)=(/atoms%jmtd,atoms%ntype/)
      CALL h5dopen_f(groupID, 'rmsh', rmshSetID, hdfError)
      CALL io_read_real2(rmshSetID,(/1,1/),dimsInt(:2),atoms%rmsh)
      CALL h5dclose_f(rmshSetID, hdfError)

      dimsInt(:1)=(/atoms%ntype/)
      CALL h5dopen_f(groupID, 'zatom', zatomSetID, hdfError)
      CALL io_read_real1(zatomSetID,(/1/),dimsInt(:1),atoms%zatom)
      CALL h5dclose_f(zatomSetID, hdfError)

      dimsInt(:2)=(/3,atoms%nat/)
      CALL h5dopen_f(groupID, 'pos', posSetID, hdfError)
      CALL io_read_real2(posSetID,(/1,1/),dimsInt(:2),atoms%pos)
      CALL h5dclose_f(posSetID, hdfError)

      dimsInt(:2)=(/3,atoms%nat/)
      CALL h5dopen_f(groupID, 'taual', taualSetID, hdfError)
      CALL io_read_real2(taualSetID,(/1,1/),dimsInt(:2),atoms%taual)
      CALL h5dclose_f(taualSetID, hdfError)

1474 1475 1476 1477 1478 1479 1480 1481 1482 1483
      dimsInt(:3) = (/3,3,sym%nop/)
      CALL h5dopen_f(groupID, 'mrot', mrotSetID, hdfError)
      CALL io_read_integer3(mrotSetID,(/1,1,1/),dimsInt(:3),sym%mrot)
      CALL h5dclose_f(mrotSetID, hdfError)

      dimsInt(:2) = (/3,sym%nop/)
      CALL h5dopen_f(groupID, 'tau', tauSetID, hdfError)
      CALL io_read_real2(tauSetID,(/1,1/),dimsInt(:2),sym%tau)
      CALL h5dclose_f(tauSetID, hdfError)

1484 1485
      !LDA+U data (start)
      IF((fileFormatVersion.GE.29).AND.(atoms%n_u.GT.0)) THEN
1486 1487
         ALLOCATE(ldau_AtomType(atoms%n_u), ldau_l(atoms%n_u), ldau_l_amf(atoms%n_u))
         ALLOCATE(ldau_U(atoms%n_u), ldau_J(atoms%n_u))
1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525

         dimsInt(:1)=(/atoms%n_u/)
         CALL h5dopen_f(groupID, 'ldau_AtomType', ldau_AtomTypeSetID, hdfError)
         CALL io_read_integer1(ldau_AtomTypeSetID,(/1/),dimsInt(:1),ldau_AtomType)
         CALL h5dclose_f(ldau_AtomTypeSetID, hdfError)

         dimsInt(:1)=(/atoms%n_u/)
         CALL h5dopen_f(groupID, 'ldau_l', ldau_lSetID, hdfError)
         CALL io_read_integer1(ldau_lSetID,(/1/),dimsInt(:1),ldau_l)
         CALL h5dclose_f(ldau_lSetID, hdfError)

         dimsInt(:1)=(/atoms%n_u/)
         CALL h5dopen_f(groupID, 'ldau_l_amf', ldau_l_amfSetID, hdfError)
         CALL io_read_integer1(ldau_l_amfSetID,(/1/),dimsInt(:1),ldau_l_amf)
         CALL h5dclose_f(ldau_l_amfSetID, hdfError)

         dimsInt(:1)=(/atoms%n_u/)
         CALL h5dopen_f(groupID, 'ldau_U', ldau_USetID, hdfError)
         CALL io_read_real1(ldau_USetID,(/1/),dimsInt(:1),ldau_U)
         CALL h5dclose_f(ldau_USetID, hdfError)

         dimsInt(:1)=(/atoms%n_u/)
         CALL h5dopen_f(groupID, 'ldau_J', ldau_JSetID, hdfError)
         CALL io_read_real1(ldau_JSetID,(/1/),dimsInt(:1),ldau_J)
         CALL h5dclose_f(ldau_JSetID, hdfError)

         DO i = 1, atoms%n_u
            atoms%lda_u(i)%atomType = ldau_AtomType(i)
            atoms%lda_u(i)%l = ldau_l(i)
            atoms%lda_u(i)%u = ldau_U(i)
            atoms%lda_u(i)%j = ldau_J(i)
            atoms%lda_u(i)%l_amf = .FALSE.
            IF(ldau_l_amf(i).EQ.1) atoms%lda_u(i)%l_amf = .TRUE.
         END DO
         DEALLOCATE(ldau_AtomType,ldau_l,ldau_U,ldau_J,ldau_l_amf)
      END IF
      !LDA+U data (end)

1526 1527 1528 1529
      CALL h5gclose_f(groupID, hdfError)

   END SUBROUTINE readStructureHDF

1530
   SUBROUTINE writeDensityHDF(input, fileID, archiveName, densityType, previousDensityIndex,&
1531
                              starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
1532
                              date,time,distance,fermiEnergy,l_qfix,iter,den)
1533 1534

      TYPE(t_input),    INTENT(IN) :: input
1535
      TYPE(t_potden),   INTENT(IN) :: den
1536 1537 1538
      INTEGER(HID_T),   INTENT(IN) :: fileID
      INTEGER,          INTENT(IN) :: densityType, previousDensityIndex
      INTEGER,          INTENT(IN) :: starsIndex, latharmsIndex, structureIndex
1539
      INTEGER,          INTENT(IN) :: stepfunctionIndex
1540 1541
      CHARACTER(LEN=*), INTENT(IN) :: archiveName

1542
      INTEGER, INTENT (IN)         :: date, time, iter
1543
      REAL,    INTENT (IN)         :: fermiEnergy, distance
1544
      LOGICAL, INTENT (IN)         :: l_qfix
1545 1546

      INTEGER                      :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
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