cdn_io.F90 54.1 KB
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!--------------------------------------------------------------------------------
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! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
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! 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.
!--------------------------------------------------------------------------------

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! This module is a wrapper for the charge density I/O
!!!
!!!                             GM'17
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

MODULE m_cdn_io

   USE m_types
   USE m_juDFT
   USE m_loddop
   USE m_wrtdop
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   USE m_cdnpot_io_hdf
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   USE m_cdnpot_io_common
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#ifdef CPP_HDF
   USE hdf5
#endif
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   IMPLICIT NONE

   PRIVATE
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   PUBLIC printDensityFileInfo
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   PUBLIC readDensity, writeDensity
   PUBLIC isDensityFilePresent, isCoreDensityPresent
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   PUBLIC readCoreDensity, writeCoreDensity
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   PUBLIC readStars, writeStars
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   PUBLIC readStepfunction, writeStepfunction
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   PUBLIC setStartingDensity, readPrevEFermi, deleteDensities
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   PUBLIC storeStructureIfNew
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   PUBLIC CDN_INPUT_DEN_const, CDN_OUTPUT_DEN_const
   PUBLIC CDN_ARCHIVE_TYPE_CDN1_const, CDN_ARCHIVE_TYPE_NOCO_const
   PUBLIC CDN_ARCHIVE_TYPE_CDN_const

   INTEGER,          PARAMETER :: CDN_INPUT_DEN_const = 1
   INTEGER,          PARAMETER :: CDN_OUTPUT_DEN_const = 2

   INTEGER,          PARAMETER :: CDN_ARCHIVE_TYPE_CDN1_const = 1
   INTEGER,          PARAMETER :: CDN_ARCHIVE_TYPE_NOCO_const = 2
   INTEGER,          PARAMETER :: CDN_ARCHIVE_TYPE_CDN_const  = 3

   INTEGER,          PARAMETER :: CDN_DIRECT_MODE = 1
   INTEGER,          PARAMETER :: CDN_STREAM_MODE = 2
   INTEGER,          PARAMETER :: CDN_HDF5_MODE   = 3

   CONTAINS

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   SUBROUTINE printDensityFileInfo()

      INTEGER            :: mode, i
      LOGICAL            :: l_exist

#ifdef CPP_HDF
      INTEGER(HID_T)    :: fileID
#endif
      INTEGER           :: currentStarsIndex,currentLatharmsIndex
      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
      INTEGER           :: readDensityIndex, lastDensityIndex
      CHARACTER(LEN=30) :: archiveName

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      INTEGER           :: dateTemp, timeTemp
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      INTEGER           :: iterTemp, starsIndexTemp, latharmsIndexTemp 
      INTEGER           :: structureIndexTemp,stepfunctionIndexTemp
      INTEGER           :: previousDensityIndex, jspinsTemp
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      REAL              :: fermiEnergyTemp, distanceTemp
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      LOGICAL           :: l_qfixTemp
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      CHARACTER(LEN=10) :: dateString
      CHARACTER(LEN=10) :: timeString
      CHARACTER(LEN=19) :: timeStampString
      CHARACTER(LEN=15) :: distanceString
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      CALL getMode(mode)

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      WRITE(*,*) 'Available densities info:'
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      WRITE(*,*)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
         INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
         IF (l_exist) THEN
            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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            WRITE(*,*) 'densityIndex   iteration   prevDensity   prevDistance        timeStamp'
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            DO i = 1, lastDensityIndex
               archiveName = ''
               WRITE(archiveName,'(a,i0)') '/cdn-', i

               l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_UNDEFINED_const)
               IF(.NOT.l_exist) THEN
                  CYCLE
               END IF

               CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
                                        iterTemp, starsIndexTemp, latharmsIndexTemp, structureIndexTemp,&
                                        stepfunctionIndexTemp,previousDensityIndex, jspinsTemp,&
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                                        dateTemp, timeTemp, distanceTemp, fermiEnergyTemp, l_qfixTemp)
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               WRITE(dateString,'(i8)') dateTemp
               WRITE(timeString,'(i6)') timeTemp
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               distanceString = ''
               IF (distanceTemp.GE.-1e-10) THEN
                  WRITE(distanceString,'(f15.8)') distanceTemp
               END IF

               WRITE(timeStampString,'(a4,a1,a2,a1,a2,1x,a2,a1,a2,a1,a2)') &
                  dateString(1:4),'/',dateString(5:6),'/',dateString(7:8),&
                  timeString(1:2),':',timeString(3:4),':',timeString(5:6)

               WRITE(*,'(1x,i7,6x,i7,7x,i7,4x,a15,3x,a)') i, iterTemp, previousDensityIndex, distanceString,&
                                                            TRIM(ADJUSTL(timeStampString))
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            END DO
            CALL closeCDNPOT_HDF(fileID)
         ELSE
            WRITE(*,'(a)') "No cdn.hdf file found. Density file info is not available."
         END IF
#else
         WRITE(*,'(a)') "Fleur is not compiled with HDF5 support. Density file info is not available."
#endif
      ELSE
         WRITE(*,'(a)') "Density file info is only available if '-hdf_cdn' switch is used."
      END IF

   END SUBROUTINE printDensityFileInfo


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   SUBROUTINE readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,inOrOutCDN,&
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                          relCdnIndex,fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
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      TYPE(t_stars),INTENT(IN)  :: stars
      TYPE(t_vacuum),INTENT(IN) :: vacuum
      TYPE(t_atoms),INTENT(IN)  :: atoms
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      TYPE(t_cell), INTENT(IN)  :: cell
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      TYPE(t_sphhar),INTENT(IN) :: sphhar
      TYPE(t_input),INTENT(IN)  :: input
      TYPE(t_sym),INTENT(IN)    :: sym
      TYPE(t_oneD),INTENT(IN)   :: oneD

      INTEGER, INTENT (IN)      :: inOrOutCDN
      INTEGER, INTENT (IN)      :: relCdnIndex
      INTEGER, INTENT (OUT)     :: iter
      INTEGER, INTENT (IN)      :: archiveType
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      REAL,    INTENT (OUT)     :: fermiEnergy
      LOGICAL, INTENT (OUT)     :: l_qfix
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      !     ..
      !     .. Array Arguments ..
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      COMPLEX, INTENT (OUT) :: fpw(stars%ng3,input%jspins), fzxy(vacuum%nmzxyd,stars%ng2-1,2,input%jspins)
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      COMPLEX, INTENT (OUT) :: cdom(:), cdomvz(:,:), cdomvxy(:,:,:)
      REAL,    INTENT (OUT) :: fr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins), fz(vacuum%nmzd,2,input%jspins)

      ! local variables
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      INTEGER            :: mode, datend, k, i, iVac, j, iUnit, l
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      LOGICAL            :: l_exist, l_rhomatFile, l_DimChange
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      CHARACTER(LEN=30)  :: filename
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#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif
      INTEGER           :: currentStarsIndex,currentLatharmsIndex
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      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
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      INTEGER           :: readDensityIndex, lastDensityIndex
      INTEGER           :: previousDensityIndex, densityType
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      CHARACTER(LEN=30) :: archiveName
      TYPE(t_cell)      :: cellTemp

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      fermiEnergy = 0.0
      l_qfix = .FALSE.

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      CALL getMode(mode)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
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#ifdef CPP_HDF

         densityType = 0
         archiveName = ''

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         INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
         IF (l_exist) THEN
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            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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            IF (archiveType.EQ.CDN_ARCHIVE_TYPE_CDN_const) THEN
               archiveName = 'cdn'
            ELSE
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               WRITE(archiveName,'(a,i0)') '/cdn-', readDensityIndex
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            END IF

            SELECT CASE (inOrOutCDN)
               CASE (CDN_INPUT_DEN_const)
                  IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
                     densityType = DENSITY_TYPE_NOCO_IN_const
                  ELSE
                     densityType = DENSITY_TYPE_IN_const
                  END IF
               CASE (CDN_OUTPUT_DEN_const)
                  IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
                     densityType = DENSITY_TYPE_NOCO_OUT_const
                  ELSE
                     densityType = DENSITY_TYPE_OUT_const
                  END IF
               CASE DEFAULT
                  WRITE(*,*) 'inOrOutCDN = ', inOrOutCDN
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                  CALL juDFT_error("Invalid inOrOutCDN selected.",calledby ="readDensity")
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            END SELECT
            l_exist = isDensityEntryPresentHDF(fileID,archiveName,densityType)
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            CALL closeCDNPOT_HDF(fileID)
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         END IF
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         IF (l_exist) THEN
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            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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            CALL readDensityHDF(fileID, input, stars, sphhar, atoms, vacuum, oneD, archiveName, densityType,&
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                                fermiEnergy,l_qfix,l_DimChange,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
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            CALL closeCDNPOT_HDF(fileID)
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            IF(l_DimChange) THEN
               CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,inOrOutCDN,&
                           1,-1.0,fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
            END IF
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         ELSE
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            WRITE(*,*) 'cdn.hdf file or relevant density entry not found.'
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            WRITE(*,*) 'Falling back to stream access file cdn.str.'
            mode = CDN_STREAM_MODE
         END IF
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#endif
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      END IF

      IF(mode.EQ.CDN_STREAM_MODE) THEN
         INQUIRE(FILE='cdn.str',EXIST=l_exist)
         IF (l_exist) THEN
            !load density from cdn.str and exit subroutine

         ELSE
            WRITE(*,*) 'cdn.str file not found.'
            WRITE(*,*) 'Falling back to direct access file cdn1.'
            mode = CDN_DIRECT_MODE
         END IF
      END IF

      IF (mode.EQ.CDN_DIRECT_MODE) THEN
         filename = 'cdn1'
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         l_rhomatFile = .FALSE.
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         IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
            INQUIRE(file="rhomat_inp",EXIST=l_exist)
            IF (l_exist) filename = 'rhomat_inp'
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            IF (inOrOutCDN.EQ.CDN_OUTPUT_DEN_const) THEN
               INQUIRE(file="rhomat_out",EXIST=l_exist)
               IF (l_exist) filename = 'rhomat_out'
            END IF
            IF(l_exist) l_rhomatFile = .TRUE.
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         END IF
         IF (archiveType.EQ.CDN_ARCHIVE_TYPE_CDN_const) THEN
            filename = 'cdn'
         END IF

         INQUIRE(file=TRIM(ADJUSTL(filename)),EXIST=l_exist)
         IF(.NOT.l_exist) THEN
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            CALL juDFT_error("charge density file "//TRIM(ADJUSTL(filename))//" missing",calledby ="readDensity")
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         END IF

         iUnit = 93
         OPEN (iUnit,file=TRIM(ADJUSTL(filename)),FORM='unformatted',STATUS='old')

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         IF ((inOrOutCDN.EQ.CDN_OUTPUT_DEN_const).AND.(archiveType.NE.CDN_ARCHIVE_TYPE_NOCO_const)) THEN
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            ! call loddop to move the file position to the output density
            CALL loddop(stars,vacuum,atoms,sphhar,input,sym,&
                        iUnit,iter,fr,fpw,fz,fzxy)
         END IF

         ! read in the density
         CALL loddop(stars,vacuum,atoms,sphhar,input,sym,&
                     iUnit,iter,fr,fpw,fz,fzxy)

         ! read in additional data if l_noco and data is present
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         IF ((archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const).AND.l_rhomatFile) THEN
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            READ (iUnit,iostat=datend) (cdom(k),k=1,stars%ng3)
            IF (datend == 0) THEN
               IF (input%film) THEN
                  READ (iUnit) ((cdomvz(i,iVac),i=1,vacuum%nmz),iVac=1,vacuum%nvac)
                  READ (iUnit) (((cdomvxy(i,j-1,iVac),i=1,vacuum%nmzxy),j=2,oneD%odi%nq2), iVac=1,vacuum%nvac)
               END IF
            ELSE
               ! (datend < 0)  =>  no off-diagonal magnetisation stored
               !                   in "rhomat_inp"
               IF (datend > 0) THEN
                  WRITE(*,*) 'datend = ', datend
                  CALL juDFT_error("density file has illegal state.",calledby ="readDensity")
               END IF
               cdom = CMPLX(0.0,0.0)
               IF (input%film) THEN
                  cdomvz = CMPLX(0.0,0.0)
                  cdomvxy = CMPLX(0.0,0.0)
               END IF
            END IF
         ELSE IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
            cdom = CMPLX(0.0,0.0)
            IF (input%film) THEN
               cdomvz = CMPLX(0.0,0.0)
               cdomvxy = CMPLX(0.0,0.0)
            END IF
         END IF
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         CLOSE(iUnit)
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      END IF

   END SUBROUTINE readDensity

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   SUBROUTINE writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,inOrOutCDN,&
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                           relCdnIndex,distance,fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
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      TYPE(t_stars),INTENT(IN)  :: stars
      TYPE(t_vacuum),INTENT(IN) :: vacuum
      TYPE(t_atoms),INTENT(IN)  :: atoms
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      TYPE(t_cell), INTENT(IN)  :: cell
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      TYPE(t_sphhar),INTENT(IN) :: sphhar
      TYPE(t_input),INTENT(IN)  :: input
      TYPE(t_sym),INTENT(IN)    :: sym
      TYPE(t_oneD),INTENT(IN)   :: oneD

      INTEGER, INTENT (IN)      :: inOrOutCDN
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      INTEGER, INTENT (IN)      :: relCdnIndex, iter
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      INTEGER, INTENT (IN)      :: archiveType
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      REAL,    INTENT (IN)      :: fermiEnergy, distance
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      LOGICAL, INTENT (IN)      :: l_qfix
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      !     ..
      !     .. Array Arguments ..
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      COMPLEX, INTENT (IN) :: fpw(stars%ng3,input%jspins), fzxy(vacuum%nmzxyd,stars%ng2-1,2,input%jspins)
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      COMPLEX, INTENT (IN) :: cdom(:), cdomvz(:,:), cdomvxy(:,:,:)
      REAL,    INTENT (IN) :: fr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins), fz(vacuum%nmzd,2,input%jspins)

      TYPE(t_stars)        :: starsTemp
      TYPE(t_vacuum)       :: vacuumTemp
      TYPE(t_atoms)        :: atomsTemp
      TYPE(t_sphhar)       :: sphharTemp
      TYPE(t_input)        :: inputTemp
      TYPE(t_sym)          :: symTemp
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      TYPE(t_cell)         :: cellTemp
      TYPE(t_oneD)         :: oneDTemp
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      COMPLEX, ALLOCATABLE :: fpwTemp(:,:), fzxyTemp(:,:,:,:)
      REAL, ALLOCATABLE    :: frTemp(:,:,:,:), fzTemp(:,:,:)

      INTEGER           :: mode, iterTemp, k, i, iVac, j, iUnit
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      INTEGER           :: d1, d10, asciioffset, iUnitTemp
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      LOGICAL           :: l_exist, l_storeIndices, l_writeNew, l_same
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      LOGICAL           :: l_writeAll
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      CHARACTER(len=30) :: filename
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      CHARACTER(len=5)  :: cdnfile
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#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif
      INTEGER           :: currentStarsIndex,currentLatharmsIndex
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      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
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      INTEGER           :: readDensityIndex, writeDensityIndex, lastDensityIndex
      INTEGER           :: previousDensityIndex, densityType
      INTEGER           :: starsIndexTemp, latharmsIndexTemp, structureIndexTemp
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      INTEGER           :: stepfunctionIndexTemp
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      INTEGER           :: jspinsTemp
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      INTEGER           :: date, time, dateTemp, timeTemp
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      REAL              :: fermiEnergyTemp, distanceTemp
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      LOGICAL           :: l_qfixTemp
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      CHARACTER(LEN=30) :: archiveName
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      CHARACTER(LEN=8)  :: dateString
      CHARACTER(LEN=10) :: timeString
      CHARACTER(LEN=10) :: zone
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      CALL getMode(mode)
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      CALL DATE_AND_TIME(dateString,timeString,zone)
      READ(dateString,'(i8)') date
      READ(timeString,'(i6)') time
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      IF(mode.EQ.CDN_HDF5_MODE) THEN
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#ifdef CPP_HDF
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         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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         CALL checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, sphhar, sym,&
                                       currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                       currentStepfunctionIndex,l_storeIndices)

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         previousDensityIndex = readDensityIndex
         writeDensityIndex = readDensityIndex
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         IF(relCdnIndex.NE.0) THEN
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            writeDensityIndex = lastDensityIndex+relCdnIndex
            lastDensityIndex = writeDensityIndex
            readDensityIndex = writeDensityIndex
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            l_storeIndices = .TRUE.
         END IF

         archiveName = ''
         IF (archiveType.EQ.CDN_ARCHIVE_TYPE_CDN_const) THEN
            archiveName = 'cdn'
         ELSE
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            WRITE(archiveName,'(a,i0)') '/cdn-', writeDensityIndex
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         END IF

         densityType = 0
         SELECT CASE (inOrOutCDN)
            CASE (CDN_INPUT_DEN_const)
               IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
                  densityType = DENSITY_TYPE_NOCO_IN_const
               ELSE
                  densityType = DENSITY_TYPE_IN_const
               END IF
            CASE (CDN_OUTPUT_DEN_const)
               IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
                  densityType = DENSITY_TYPE_NOCO_OUT_const
               ELSE
                  densityType = DENSITY_TYPE_OUT_const
               END IF
            CASE DEFAULT
               WRITE(*,*) 'inOrOutCDN = ', inOrOutCDN
               CALL juDFT_error("Invalid inOrOutCDN selected.",calledby ="writeDensity")
         END SELECT

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         IF(relCdnIndex.EQ.0) THEN
            l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_UNDEFINED_const)
            IF(l_exist) THEN
               CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
                                        iterTemp, starsIndexTemp, latharmsIndexTemp, structureIndexTemp,&
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                                        stepfunctionIndexTemp,previousDensityIndex, jspinsTemp,&
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                                        dateTemp, timeTemp, distanceTemp, fermiEnergyTemp, l_qfixTemp)
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            END IF
         END IF

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         ALLOCATE (fzxyTemp(vacuum%nmzxyd,stars%ng2-1,2,input%jspins))
         ALLOCATE (fzTemp(vacuum%nmzd,2,input%jspins))
         fzTemp(:,:,:) = fz(:,:,:)
         fzxyTemp(:,:,:,:) = fzxy(:,:,:,:)
         IF(vacuum%nvac.EQ.1) THEN
            fzTemp(:,2,:)=fzTemp(:,1,:)
            IF (sym%invs) THEN
               fzxyTemp(:,:,2,:) = CONJG(fzxyTemp(:,:,1,:))
            ELSE
               fzxyTemp(:,:,2,:) = fzxyTemp(:,:,1,:)
            END IF
         END IF

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         CALL writeDensityHDF(input, fileID, archiveName, densityType, previousDensityIndex,&
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                              currentStarsIndex, currentLatharmsIndex, currentStructureIndex,&
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                              currentStepfunctionIndex,date,time,distance,fermiEnergy,l_qfix,iter+relCdnIndex,&
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                              fr,fpw,fzTemp,fzxyTemp,cdom,cdomvz,cdomvxy)
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         DEALLOCATE(fzTemp,fzxyTemp)
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         IF(l_storeIndices) THEN
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            CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                    currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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         END IF

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         CALL closeCDNPOT_HDF(fileID)
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#endif
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      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         ! Write density to cdn.str file
         STOP 'CDN_STREAM_MODE not yet implemented!'
      ELSE
         filename = 'cdn1'
         IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
            filename = 'rhomat_inp'
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            IF(inOrOutCDN.EQ.CDN_OUTPUT_DEN_const) filename = 'rhomat_out'
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         END IF
         IF (archiveType.EQ.CDN_ARCHIVE_TYPE_CDN_const) THEN
            filename = 'cdn'
         END IF

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         IF ((relCdnIndex.EQ.1).AND.(archiveType.EQ.CDN_ARCHIVE_TYPE_CDN1_const).AND.(iter.EQ.0)) THEN
            INQUIRE(file=TRIM(ADJUSTL(filename)),EXIST=l_exist)
            IF(l_exist) THEN
               CALL juDFT_error("Trying to generate starting density while a density exists.",calledby ="writeDensity")
            END IF
         END IF

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         iUnit = 93
         OPEN (iUnit,file=TRIM(ADJUSTL(filename)),FORM='unformatted',STATUS='unknown')

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         IF ((relCdnIndex.EQ.1).AND.(archiveType.EQ.CDN_ARCHIVE_TYPE_CDN1_const).AND.(iter.GE.1)) THEN
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            inputTemp%jspins = input%jspins
            vacuumTemp%nmzxyd = vacuum%nmzxyd
            atomsTemp%jmtd = atoms%jmtd
            sphharTemp%nlhd = sphhar%nlhd
            vacuumTemp%nmzd = vacuum%nmzd
            atomsTemp%ntype = atoms%ntype
            ALLOCATE (sphharTemp%nlh(SIZE(sphhar%nlh)))
            sphharTemp%nlh(:) = sphhar%nlh(:)
            ALLOCATE (atomsTemp%ntypsy(SIZE(atoms%ntypsy)))
            atomsTemp%ntypsy(:) = atoms%ntypsy(:)
            ALLOCATE (atomsTemp%jri(SIZE(atoms%jri)))
            atomsTemp%jri(:) = atoms%jri(:)
            ALLOCATE (atomsTemp%neq(SIZE(atoms%neq)))
            atomsTemp%neq(:) = atoms%neq(:)
            ALLOCATE (atomsTemp%zatom(SIZE(atoms%zatom)))
            atomsTemp%zatom(:) = atoms%zatom(:)
            ALLOCATE (atomsTemp%rmt(SIZE(atoms%rmt)))
            atomsTemp%rmt(:) = atoms%rmt(:)
            ALLOCATE (atomsTemp%dx(SIZE(atoms%dx)))
            atomsTemp%dx(:) = atoms%dx(:)
            starsTemp%ng3 = stars%ng3
            symTemp%invs = sym%invs
            inputTemp%film = input%film
            vacuumTemp%nvac = vacuum%nvac
            starsTemp%ng2 = stars%ng2
            symTemp%invs2 = sym%invs2
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            ALLOCATE (fpwTemp(stars%ng3,input%jspins))
            ALLOCATE (fzxyTemp(vacuum%nmzxyd,stars%ng2-1,2,input%jspins))
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            ALLOCATE (frTemp(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins))
            ALLOCATE (fzTemp(vacuum%nmzd,2,input%jspins))

            !--->    generate name of file to hold the results of this iteration
            d1 = MOD(iter,10)
            d10 = MOD(INT((iter+0.5)/10),10)
            asciioffset = IACHAR('1')-1
            IF ( d10.GE.10 ) asciioffset = IACHAR('7')
            cdnfile = 'cdn'//ACHAR(d10+asciioffset)//ACHAR(d1+IACHAR('1')-1)

            iUnitTemp = 72
            OPEN (iUnitTemp,file=cdnfile,form='unformatted',status='unknown')
            REWIND iUnitTemp


            CALL loddop(starsTemp,vacuumTemp,atomsTemp,sphharTemp,inputTemp,symTemp,&
                        iUnit,iterTemp,frTemp,fpwTemp,fzTemp,fzxyTemp)
            CALL wrtdop(starsTemp,vacuumTemp,atomsTemp,sphharTemp,inputTemp,symTemp,&
                        iUnitTemp,iterTemp,frTemp,fpwTemp,fzTemp,fzxyTemp)
            CALL loddop(starsTemp,vacuumTemp,atomsTemp,sphharTemp,inputTemp,symTemp,&
                        iUnit,iterTemp,frTemp,fpwTemp,fzTemp,fzxyTemp)
            CALL wrtdop(starsTemp,vacuumTemp,atomsTemp,sphharTemp,inputTemp,symTemp,&
                        iUnitTemp,iterTemp,frTemp,fpwTemp,fzTemp,fzxyTemp)

            CLOSE(iUnitTemp)
            REWIND iUnit

            DEALLOCATE (fzTemp, frTemp, fzxyTemp, fpwTemp)
            DEALLOCATE (atomsTemp%neq, atomsTemp%jri, atomsTemp%zatom, atomsTemp%ntypsy, sphharTemp%nlh)
            DEALLOCATE (atomsTemp%rmt, atomsTemp%dx)
         END IF

547
         IF ((inOrOutCDN.EQ.CDN_OUTPUT_DEN_const).AND.(archiveType.NE.CDN_ARCHIVE_TYPE_NOCO_const)) THEN
548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570

            ! Generate data in temp arrays and variables to be able to perform loddop call.
            ! loddop is called to move the file position to the output density position.
            inputTemp%jspins = input%jspins
            vacuumTemp%nmzxyd = vacuum%nmzxyd
            atomsTemp%jmtd = atoms%jmtd
            sphharTemp%nlhd = sphhar%nlhd
            vacuumTemp%nmzd = vacuum%nmzd
            atomsTemp%ntype = atoms%ntype
            ALLOCATE (sphharTemp%nlh(SIZE(sphhar%nlh)))
            sphharTemp%nlh(:) = sphhar%nlh(:)
            ALLOCATE (atomsTemp%ntypsy(SIZE(atoms%ntypsy)))
            atomsTemp%ntypsy(:) = atoms%ntypsy(:)
            ALLOCATE (atomsTemp%jri(SIZE(atoms%jri)))
            atomsTemp%jri(:) = atoms%jri(:)
            ALLOCATE (atomsTemp%neq(SIZE(atoms%neq)))
            atomsTemp%neq(:) = atoms%neq(:)
            starsTemp%ng3 = stars%ng3
            symTemp%invs = sym%invs
            inputTemp%film = input%film
            vacuumTemp%nvac = vacuum%nvac
            starsTemp%ng2 = stars%ng2
            symTemp%invs2 = sym%invs2
571 572
            ALLOCATE (fpwTemp(stars%ng3,input%jspins))
            ALLOCATE (fzxyTemp(vacuum%nmzxyd,stars%ng2-1,2,input%jspins))
573 574 575 576 577 578 579 580 581 582 583 584
            ALLOCATE (frTemp(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins))
            ALLOCATE (fzTemp(vacuum%nmzd,2,input%jspins))

            CALL loddop(starsTemp,vacuumTemp,atomsTemp,sphharTemp,inputTemp,symTemp,&
                        iUnit,iterTemp,frTemp,fpwTemp,fzTemp,fzxyTemp)

            DEALLOCATE (fzTemp, frTemp, fzxyTemp, fpwTemp)
            DEALLOCATE (atomsTemp%neq, atomsTemp%jri, atomsTemp%ntypsy, sphharTemp%nlh)
         END IF

         ! Write the density
         CALL wrtdop(stars,vacuum,atoms,sphhar, input,sym,&
585
                     iUnit,iter+relCdnIndex,fr,fpw,fz,fzxy)
586 587 588 589 590 591 592 593 594 595 596 597 598 599 600

         ! Write additional data if l_noco
         IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
            WRITE (iUnit) (cdom(k),k=1,stars%ng3)
            IF (input%film) THEN
               WRITE (iUnit) ((cdomvz(i,iVac),i=1,vacuum%nmz),iVac=1,vacuum%nvac)
               WRITE (iUnit) (((cdomvxy(i,j-1,iVac),i=1,vacuum%nmzxy),j=2,oneD%odi%nq2), iVac=1,vacuum%nvac)
            END IF
         END IF

         CLOSE(iUnit)
      END IF

   END SUBROUTINE writeDensity

601 602 603 604 605 606 607 608 609 610
   SUBROUTINE readPrevEFermi(eFermiPrev,l_error)

      REAL,    INTENT(OUT) :: eFermiPrev
      LOGICAL, INTENT(OUT) :: l_error

      INTEGER        :: mode
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif
      INTEGER        :: currentStarsIndex,currentLatharmsIndex
611
      INTEGER        :: currentStructureIndex,currentStepfunctionIndex
612 613 614
      INTEGER        :: readDensityIndex, lastDensityIndex

      INTEGER           :: starsIndex, latharmsIndex, structureIndex
615
      INTEGER           :: stepfunctionIndex
616
      INTEGER           :: date, time, iter, jspins, previousDensityIndex
617
      REAL              :: fermiEnergy, distance
618 619 620 621 622 623 624 625 626 627
      LOGICAL           :: l_qfix, l_exist
      CHARACTER(LEN=30) :: archiveName

      CALL getMode(mode)

      eFermiPrev = 0.0
      l_error = .FALSE.
      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
628
                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
629 630
         WRITE(archiveName,'(a,i0)') '/cdn-', readDensityIndex
         CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
631
                                  iter, starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
632
                                  previousDensityIndex, jspins, date, time, distance, fermiEnergy, l_qfix)
633 634 635 636 637
         archiveName = ''
         WRITE(archiveName,'(a,i0)') '/cdn-', previousDensityIndex
         l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_NOCO_OUT_const)
         IF(l_exist) THEN
            CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_NOCO_OUT_const,&
638
                                     iter, starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
639
                                     previousDensityIndex, jspins, date, time, distance, fermiEnergy, l_qfix)
640 641 642 643
            eFermiPrev = fermiEnergy
         ELSE
            l_error = .TRUE.
         END IF
644
         CALL closeCDNPOT_HDF(fileID)
645 646 647 648 649 650 651 652 653
#endif
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         STOP 'cdn.str not yet implemented!'
      ELSE
         l_error = .TRUE.
      END IF

   END SUBROUTINE

654 655 656 657 658 659 660 661 662 663 664 665 666 667
   SUBROUTINE readCoreDensity(input,atoms,dimension,rhcs,tecs,qints)

      TYPE(t_atoms),INTENT(IN)     :: atoms
      TYPE(t_input),INTENT(IN)     :: input
      TYPE(t_dimension),INTENT(IN) :: DIMENSION

      REAL, INTENT(OUT) :: rhcs(atoms%jmtd,atoms%ntype,DIMENSION%jspd)
      REAL, INTENT(OUT) :: tecs(atoms%ntype,DIMENSION%jspd)
      REAL, INTENT(OUT) :: qints(atoms%ntype,DIMENSION%jspd)

      INTEGER            :: mode, iUnit, iSpin, iAtom, i
      LOGICAL            :: l_exist
      CHARACTER(LEN=30)  :: filename

668 669 670 671
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif
      INTEGER        :: currentStarsIndex,currentLatharmsIndex
672
      INTEGER        :: currentStructureIndex,currentStepfunctionIndex
673
      INTEGER        :: readDensityIndex, lastDensityIndex
674

675 676 677
      CALL getMode(mode)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
678 679
#ifdef CPP_HDF
         l_exist = isCoreDensityPresentHDF()
680
         IF (l_exist) THEN
681
            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
682
                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
683
            CALL readCoreDensityHDF(fileID,input,atoms,dimension,rhcs,tecs,qints)
684
            CALL closeCDNPOT_HDF(fileID)
685 686
            RETURN
         ELSE
687
            WRITE(*,*) 'No core density is available in HDF5 format.'
688 689 690
            WRITE(*,*) 'Falling back to stream access file cdn.str.'
            mode = CDN_STREAM_MODE
         END IF
691
#endif
692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738
      END IF

      IF(mode.EQ.CDN_STREAM_MODE) THEN
         INQUIRE(FILE='cdn.str',EXIST=l_exist)
         IF (l_exist) THEN
            !load density from cdn.str and exit subroutine

            RETURN
         ELSE
            WRITE(*,*) 'cdn.str file not found.'
            WRITE(*,*) 'Falling back to direct access file cdnc.'
            mode = CDN_DIRECT_MODE
         END IF
      END IF

      IF (mode.EQ.CDN_DIRECT_MODE) THEN
         filename = 'cdnc'
         INQUIRE(file=TRIM(ADJUSTL(filename)),EXIST=l_exist)
         IF(.NOT.l_exist) THEN
            CALL juDFT_error("core charge density file "//TRIM(ADJUSTL(filename))//" missing",calledby ="readCoreDensity")
         END IF
         iUnit = 17
         OPEN (iUnit,file=TRIM(ADJUSTL(filename)),form='unformatted',status='unknown')
         DO iSpin = 1,input%jspins
            DO iAtom = 1,atoms%ntype
               READ (iUnit) (rhcs(i,iAtom,iSpin),i=1,atoms%jri(iAtom))
               READ (iUnit) tecs(iAtom,iSpin)
            END DO
            READ (iUnit) (qints(iAtom,iSpin),iAtom=1,atoms%ntype)
         END DO
         CLOSE (iUnit)
      END IF

   END SUBROUTINE readCoreDensity

   SUBROUTINE writeCoreDensity(input,atoms,dimension,rhcs,tecs,qints)

      TYPE(t_atoms),INTENT(IN)     :: atoms
      TYPE(t_input),INTENT(IN)     :: input
      TYPE(t_dimension),INTENT(IN) :: DIMENSION

      REAL, INTENT(IN) :: rhcs(atoms%jmtd,atoms%ntype,DIMENSION%jspd)
      REAL, INTENT(IN) :: tecs(atoms%ntype,DIMENSION%jspd)
      REAL, INTENT(IN) :: qints(atoms%ntype,DIMENSION%jspd)

      INTEGER :: mode, iUnit, iSpin, iAtom, i

739 740 741 742
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif
      INTEGER        :: currentStarsIndex,currentLatharmsIndex
743
      INTEGER        :: currentStructureIndex,currentStepfunctionIndex
744
      INTEGER        :: readDensityIndex, lastDensityIndex
745

746 747 748
      CALL getMode(mode)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
749
#ifdef CPP_HDF
750
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
751
                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
752
         CALL writeCoreDensityHDF(fileID,input,atoms,dimension,rhcs,tecs,qints)
753
         CALL closeCDNPOT_HDF(fileID)
754
#endif
755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         ! Write core density to cdn.str file
         STOP 'CDN_STREAM_MODE not yet implemented!'
      ELSE
         iUnit = 17
         OPEN (iUnit,file='cdnc',form='unformatted',status='unknown')
         DO iSpin = 1,input%jspins
            DO iAtom = 1,atoms%ntype
               WRITE (iUnit) (rhcs(i,iAtom,iSpin),i=1,atoms%jri(iAtom))
               WRITE (iUnit) tecs(iAtom,iSpin)
            END DO
            WRITE (iUnit) (qints(iAtom,iSpin),iAtom=1,atoms%ntype)
         END DO
         CLOSE (iUnit)
      END IF

   END SUBROUTINE writeCoreDensity

773
   SUBROUTINE storeStructureIfNew(input, atoms, cell, vacuum, oneD, sym)
774 775 776 777 778 779

      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
780
      TYPE(t_sym),INTENT(IN)     :: sym
781 782 783 784 785 786

      TYPE(t_input)              :: inputTemp
      TYPE(t_atoms)              :: atomsTemp
      TYPE(t_cell)               :: cellTemp
      TYPE(t_vacuum)             :: vacuumTemp
      TYPE(t_oneD)               :: oneDTemp
787
      TYPE(t_sym)                :: symTemp
788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808

      INTEGER        :: mode
      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
      LOGICAL        :: l_writeStructure, l_same
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif

      CALL getMode(mode)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
         l_writeStructure = .FALSE.
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)

         IF (currentStructureIndex.EQ.0) THEN
            currentStructureIndex = currentStructureIndex + 1
            l_writeStructure = .TRUE.
         ELSE
809 810
            CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, symTemp, currentStructureIndex)
            CALL compareStructure(atoms, vacuum, cell, sym, atomsTemp, vacuumTemp, cellTemp, symTemp, l_same)
811
            IF(.NOT.l_same) THEN
812
               currentStructureIndex = currentStructureIndex + 1
813 814 815 816 817
               l_writeStructure = .TRUE.
            END IF
         END IF

         IF (l_writeStructure) THEN
818
            CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex)
819 820 821 822 823 824 825 826 827 828 829 830 831
            CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                    currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
         END IF

         CALL closeCDNPOT_HDF(fileID)
#endif
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         ! Write stars to stars file
         STOP 'CDN_STREAM_MODE not yet implemented!'
      ELSE
         ! In direct access mode no structure information is written to any file.
      END IF

832
   END SUBROUTINE storeStructureIfNew
833

834 835 836 837 838
   SUBROUTINE writeStars(stars,l_xcExtended,l_ExtData)

      TYPE(t_stars),INTENT(IN)   :: stars
      LOGICAL, INTENT(IN)        :: l_xcExtended, l_ExtData

839 840 841
      INTEGER        :: mode, ngz, izmin, izmax

      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
842
      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
843 844 845
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif
846 847 848 849 850 851 852 853 854 855 856 857

      INTEGER :: igz(stars%ng3)

      ngz = 0
      izmin = 0
      izmax = 0
      igz = 0

      CALL getMode(mode)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
858
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
859
                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
860 861

         currentStarsIndex = currentStarsIndex + 1
862
         CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars)
863

864 865
         CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                 currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
866 867

         CALL closeCDNPOT_HDF(fileID)
868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900
#endif
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         ! Write stars to stars file
         STOP 'CDN_STREAM_MODE not yet implemented!'
      ELSE
         OPEN (51,file='stars',form='unformatted',status='unknown')
         WRITE (51) stars%gmax,stars%ng3,stars%ng2,ngz,izmin,izmax,stars%mx1,stars%mx2,stars%mx3
         IF(l_ExtData) THEN
            IF (.NOT.l_xcExtended) THEN
               WRITE (51) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%phi2,stars%kv3,stars%kv2,&
                          stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                          stars%igfft2,stars%pgfft2
            ELSE
               WRITE (51) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%phi2,stars%kv3,stars%kv2,&
                          stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                          stars%igfft2,stars%pgfft2,stars%ft2_gfx,stars%ft2_gfy
            END IF
         ELSE
            IF (.NOT.l_xcExtended) THEN
               WRITE (51) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%kv3,stars%kv2,&
                          stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                          stars%igfft2,stars%pgfft2
            ELSE
               WRITE (51) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%kv3,stars%kv2,&
                          stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                          stars%igfft2,stars%pgfft2,stars%ft2_gfx,stars%ft2_gfy
            END IF
         END IF
         CLOSE (51)
      END IF
   END SUBROUTINE writeStars

   SUBROUTINE readStars(stars,l_xcExtended,l_ExtData,l_error)
901

902 903 904 905
      TYPE(t_stars),INTENT(INOUT) :: stars
      LOGICAL, INTENT(IN)         :: l_xcExtended,l_ExtData
      LOGICAL, INTENT(OUT)        :: l_error

906 907

      TYPE(t_stars)               :: starsTemp
908
      INTEGER                     :: mode, ioStatus, ngz,izmin,izmax
909
      LOGICAL                     :: l_exist, l_same
910

911
      INTEGER        :: structureIndexTemp
912
      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
913
      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
914 915 916 917
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif

918 919 920 921 922 923 924 925 926 927 928 929 930 931
      INTEGER :: igz(stars%ng3)

      l_error = .FALSE.
      ngz = 0
      izmin = 0
      izmax = 0
      igz = 0

      CALL getMode(mode)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
         INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
         IF (l_exist) THEN
#ifdef CPP_HDF
932
            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
933
                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
934 935 936
            IF (currentStarsIndex.LT.1) THEN
               mode = CDN_DIRECT_MODE ! (no stars entry found in cdn.hdf file)
            ELSE
937 938 939 940 941 942
               CALL peekStarsHDF(fileID, currentStarsIndex, structureIndexTemp)
               l_same = structureIndexTemp.EQ.currentStructureIndex
               IF(l_same) THEN
                  CALL readStarsHDF(fileID, currentStarsIndex, starsTemp)
                  CALL compareStars(stars, starsTemp, l_same)
               END IF
943 944 945 946 947
               IF(l_same) THEN
                  CALL readStarsHDF(fileID, currentStarsIndex, stars)
               ELSE
                 mode = CDN_DIRECT_MODE ! (no adequate stars entry found in cdn.hdf file)
               END IF
948 949
            END IF
            CALL closeCDNPOT_HDF(fileID)
950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016
#endif
         END IF
         IF(.NOT.l_exist) THEN
            mode = CDN_STREAM_MODE
         END IF
      END IF

      IF(mode.EQ.CDN_STREAM_MODE) THEN
         INQUIRE(FILE='cdn.str',EXIST=l_exist)
         IF (l_exist) THEN
            STOP 'cdn.str code path not yet implemented!'
         END IF
         IF (.NOT.l_exist) THEN
            mode = CDN_DIRECT_MODE
         END IF
      END IF

      IF (mode.EQ.CDN_DIRECT_MODE) THEN
         INQUIRE(FILE='stars',EXIST=l_exist)
         IF(.NOT.l_exist) THEN
            l_error = .TRUE.
            RETURN
         END IF
         OPEN (51,file='stars',form='unformatted',status='unknown')

         READ (51,IOSTAT=ioStatus) stars%gmax,stars%ng3,stars%ng2,ngz,izmin,izmax,stars%mx1,stars%mx2,stars%mx3
         IF (ioStatus.NE.0) THEN
            l_error = .TRUE.
            RETURN
         END IF

         IF (l_ExtData) THEN
            IF (.NOT.l_xcExtended) THEN
               READ (51,IOSTAT=ioStatus) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%phi2,stars%kv3,stars%kv2,&
                                         stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                                         stars%igfft2,stars%pgfft2
               stars%ft2_gfx = 0.0
               stars%ft2_gfy = 0.0
            ELSE
               READ (51,IOSTAT=ioStatus) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%phi2,stars%kv3,stars%kv2,&
                                         stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                                         stars%igfft2,stars%pgfft2,stars%ft2_gfx,stars%ft2_gfy
            END IF
         ELSE
            IF (.NOT.l_xcExtended) THEN
               READ (51,IOSTAT=ioStatus) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%kv3,stars%kv2,&
                                         stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                                         stars%igfft2,stars%pgfft2
               stars%ft2_gfx = 0.0
               stars%ft2_gfy = 0.0
            ELSE
               READ (51,IOSTAT=ioStatus) stars%nstr,stars%nstr2,stars%rgphs,stars%sk3,stars%sk2,stars%kv3,stars%kv2,&
                                         stars%ig,stars%ig2,igz,stars%kimax,stars%igfft,stars%pgfft,stars%kimax2,&
                                         stars%igfft2,stars%pgfft2,stars%ft2_gfx,stars%ft2_gfy
            END IF
         END IF

         IF (ioStatus.NE.0) THEN
            l_error = .TRUE.
            RETURN
         END IF

         CLOSE (51)
      END IF

   END SUBROUTINE readStars

1017 1018 1019 1020 1021 1022 1023
   SUBROUTINE writeStepfunction(stars)

      TYPE(t_stars),INTENT(IN) :: stars

      INTEGER                  :: mode, ifftd, i

      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
1024
      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
1025 1026 1027 1028
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif

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      ifftd=size(stars%ufft)
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      CALL getMode(mode)
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      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)

         currentStepfunctionIndex = currentStepfunctionIndex + 1
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         CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, currentStructureIndex, stars)
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         CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                 currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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         CALL closeCDNPOT_HDF(fileID)
#endif
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         ! Write stars to stars file
         STOP 'CDN_STREAM_MODE not yet implemented!'
      ELSE
         OPEN (14,file='wkf2',form='unformatted',status='unknown')

         WRITE (14) stars%ng3,ifftd
         WRITE (14) (stars%ustep(i),i=1,stars%ng3)
         WRITE (14) (stars%ufft(i),i=0,ifftd-1)

         CLOSE (14)
      END IF

   END SUBROUTINE writeStepfunction

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   SUBROUTINE readStepfunction(stars, atoms, cell, vacuum, l_error)
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      TYPE(t_stars),INTENT(INOUT)   :: stars
      TYPE(t_atoms), INTENT(IN)     :: atoms
      TYPE(t_cell), INTENT(IN)      :: cell
      TYPE(t_vacuum), INTENT(IN)    :: vacuum
      LOGICAL, INTENT(OUT)          :: l_error

      TYPE(t_stars)                 :: starsTemp
      TYPE(t_input)                 :: inputTemp
      TYPE(t_atoms)                 :: atomsTemp
      TYPE(t_cell)                  :: cellTemp
      TYPE(t_vacuum)                :: vacuumTemp
      TYPE(t_oneD)                  :: oneDTemp
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      INTEGER        :: mode
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      INTEGER        :: ifftd, ng3Temp, ifftdTemp, ioStatus, i, starsIndexTemp
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      INTEGER        :: structureIndexTemp
      LOGICAL        :: l_exist, l_same, l_sameTemp
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      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
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      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
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#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif

      l_error = .FALSE.
      ioStatus = 0
      ifftd = 27*stars%mx1*stars%mx2*stars%mx3

      CALL getMode(mode)

      IF(mode.EQ.CDN_HDF5_MODE) THEN
         INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
         IF (l_exist) THEN
#ifdef CPP_HDF
            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
            IF(currentStepfunctionIndex.GT.0) THEN
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               CALL peekStepfunctionHDF(fileID, currentStepfunctionIndex, starsIndexTemp, structureIndexTemp)
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               IF((starsIndexTemp.EQ.currentStarsIndex).AND.(structureIndexTemp.EQ.currentStructureIndex)) THEN
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                  CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, stars)
               ELSE
                  mode = CDN_STREAM_MODE ! No adequate stepfunction entry found. Fall back to other IO modes.
               END IF
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            ELSE
               mode = CDN_STREAM_MODE ! No adequate stepfunction entry found. Fall back to other IO modes.
            END IF
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            CALL closeCDNPOT_HDF(fileID)
#endif
         END IF
         IF(.NOT.l_exist) THEN
            mode = CDN_STREAM_MODE
         END IF
      END IF

      IF(mode.EQ.CDN_STREAM_MODE) THEN
         INQUIRE(FILE='cdn.str',EXIST=l_exist)
         IF (l_exist) THEN
            STOP 'cdn.str code path not yet implemented!'
         END IF
         IF (.NOT.l_exist) THEN
            mode = CDN_DIRECT_MODE
         END IF
      END IF

      IF (mode.EQ.CDN_DIRECT_MODE) THEN
         INQUIRE(FILE='wkf2',EXIST=l_exist)
         IF(.NOT.l_exist) THEN
            l_error = .TRUE.
            RETURN
         END IF
         OPEN (14,file='wkf2',form='unformatted',status='unknown')