cdn_io.F90 56.1 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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   USE m_constants
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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 getIOMode
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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 getIOMode(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,den)

      TYPE(t_stars),INTENT(IN)     :: stars
      TYPE(t_vacuum),INTENT(IN)    :: vacuum
      TYPE(t_atoms),INTENT(IN)     :: atoms
      TYPE(t_cell), INTENT(IN)     :: cell
      TYPE(t_sphhar),INTENT(IN)    :: sphhar
      TYPE(t_input),INTENT(IN)     :: input
      TYPE(t_sym),INTENT(IN)       :: sym
      TYPE(t_oneD),INTENT(IN)      :: oneD
      TYPE(t_potden),INTENT(INOUT) :: den
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      INTEGER, INTENT (IN)      :: inOrOutCDN
      INTEGER, INTENT (IN)      :: relCdnIndex
      INTEGER, INTENT (IN)      :: archiveType
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      REAL,    INTENT (OUT)     :: fermiEnergy
      LOGICAL, INTENT (OUT)     :: l_qfix
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      ! local variables
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      INTEGER            :: mode, datend, k, i, iVac, j, iUnit, l, numLines, ioStatus, iofl
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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 getIOMode(mode)
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      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,den)
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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,&
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                           1,-1.0,fermiEnergy,l_qfix,den)
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            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,&
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                        iUnit,den%iter,den%mt,den%pw,den%vacz,den%vacxy)
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         END IF

         ! read in the density
         CALL loddop(stars,vacuum,atoms,sphhar,input,sym,&
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                     iUnit,den%iter,den%mt,den%pw,den%vacz,den%vacxy)
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         ! 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) (den%cdom(k),k=1,stars%ng3)
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            IF (datend == 0) THEN
               IF (input%film) THEN
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                  READ (iUnit) ((den%cdomvz(i,iVac),i=1,vacuum%nmz),iVac=1,vacuum%nvac)
                  READ (iUnit) (((den%cdomvxy(i,j-1,iVac),i=1,vacuum%nmzxy),j=2,oneD%odi%nq2), iVac=1,vacuum%nvac)
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               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
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               den%cdom = CMPLX(0.0,0.0)
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               IF (input%film) THEN
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                  den%cdomvz = CMPLX(0.0,0.0)
                  den%cdomvxy = CMPLX(0.0,0.0)
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               END IF
            END IF
         ELSE IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
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            den%cdom = CMPLX(0.0,0.0)
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            IF (input%film) THEN
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               den%cdomvz = CMPLX(0.0,0.0)
               den%cdomvxy = CMPLX(0.0,0.0)
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            END IF
         END IF
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         CLOSE(iUnit)
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      END IF

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      INQUIRE(FILE='n_mmp_mat',EXIST=l_exist)
      IF(l_exist.AND.atoms%n_u.GT.0) THEN
         OPEN (69,file='n_mmp_mat',status='unknown',form='formatted')
         READ (69,'(7f20.13)',IOSTAT=ioStatus) den%mmpMat
         REWIND(69)
         numLines = 0
         DO
            READ (69,*,iostat=iofl)
            IF (iofl < 0) EXIT
            numLines = numLines + 1
         END DO
         IF (MOD(numLines,14*input%jspins).NE.0) THEN
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            WRITE(*,*) 'The n_mmp_mat file could not be read.'
            WRITE(*,*) 'Was it an old style file with linear mixing parameter specification'
            WRITE(*,*) 'in the last line? Linear mixing for the density matrix can now be'
            WRITE(*,*) 'activated and specified in the inp.xml file.'
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            CALL juDFT_error("strange n_mmp_mat-file...", calledby = "readDensity")
         END IF
         CLOSE(69)
      END IF

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   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,den)
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      TYPE(t_stars),INTENT(IN)     :: stars
      TYPE(t_vacuum),INTENT(IN)    :: vacuum
      TYPE(t_atoms),INTENT(IN)     :: atoms
      TYPE(t_cell), INTENT(IN)     :: cell
      TYPE(t_sphhar),INTENT(IN)    :: sphhar
      TYPE(t_input),INTENT(IN)     :: input
      TYPE(t_sym),INTENT(IN)       :: sym
      TYPE(t_oneD),INTENT(IN)      :: oneD
      TYPE(t_potden),INTENT(INOUT) :: den
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      INTEGER, INTENT (IN)      :: inOrOutCDN
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      INTEGER, INTENT (IN)      :: relCdnIndex
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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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      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 getIOMode(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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         IF(vacuum%nvac.EQ.1) THEN
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            den%vacz(:,2,:)=den%vacz(:,1,:)
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            IF (sym%invs) THEN
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               den%vacxy(:,:,2,:) = CONJG(den%vacxy(:,:,1,:))
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            ELSE
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               den%vacxy(:,:,2,:) = den%vacxy(:,:,1,:)
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            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,&
                              den%iter+relCdnIndex,den)
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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.(den%iter.EQ.0)) THEN
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            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.(den%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
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            vacuumTemp%nmzxy = vacuum%nmzxy
            vacuumTemp%nmz = vacuum%nmz
            vacuumTemp%dvac = vacuum%dvac
            vacuumTemp%delz = vacuum%delz
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            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
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            d1 = MOD(den%iter,10)
            d10 = MOD(INT((den%iter+0.5)/10),10)
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            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)

            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

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         IF ((inOrOutCDN.EQ.CDN_OUTPUT_DEN_const).AND.(archiveType.NE.CDN_ARCHIVE_TYPE_NOCO_const)) THEN
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            ! 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
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            vacuumTemp%nmzxy = vacuum%nmzxy
            vacuumTemp%nmz = vacuum%nmz
            vacuumTemp%dvac = vacuum%dvac
            vacuumTemp%delz = vacuum%delz
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            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))

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

         CLOSE(iUnit)
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      END IF
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      !write density matrix to n_mmp_mat_out file
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      IF((inOrOutCDN.EQ.CDN_INPUT_DEN_const).AND.(relCdnIndex.EQ.1).AND.&
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         ((archiveType.EQ.CDN_ARCHIVE_TYPE_CDN1_const).OR.(archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const))) THEN
         IF(atoms%n_u.GT.0) THEN
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            filename = 'n_mmp_mat'
            IF (mode.EQ.CDN_HDF5_MODE) THEN
               filename = 'n_mmp_mat_out'
            END IF
            IF(ANY(den%mmpMat(:,:,:,:).NE.0.0)) THEN
               IF ((mode.EQ.CDN_HDF5_MODE).AND..NOT.(input%ldauLinMix.AND.(input%ldauMixParam.EQ.0.0))) THEN
                  INQUIRE(file='n_mmp_mat',exist=l_exist)
                  IF(l_exist) THEN
                     CALL system('mv n_mmp_mat n_mmp_mat_old')
                     PRINT *,"n_mmp_mat moved to n_mmp_mat_old"
                  END IF
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               END IF
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               OPEN (69,file=TRIM(ADJUSTL(filename)),status='replace',form='formatted')
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               WRITE (69,'(7f20.13)') den%mmpMat(:,:,:,:)
               CLOSE (69)
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            END IF
         END IF
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      END IF

   END SUBROUTINE writeDensity

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   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
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      INTEGER        :: currentStructureIndex,currentStepfunctionIndex
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      INTEGER        :: readDensityIndex, lastDensityIndex

      INTEGER           :: starsIndex, latharmsIndex, structureIndex
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      INTEGER           :: stepfunctionIndex
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      INTEGER           :: date, time, iter, jspins, previousDensityIndex
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      REAL              :: fermiEnergy, distance
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      LOGICAL           :: l_qfix, l_exist
      CHARACTER(LEN=30) :: archiveName

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      CALL getIOMode(mode)
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      eFermiPrev = 0.0
      l_error = .FALSE.
      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
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                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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         WRITE(archiveName,'(a,i0)') '/cdn-', readDensityIndex
         CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
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                                  iter, starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
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                                  previousDensityIndex, jspins, date, time, distance, fermiEnergy, l_qfix)
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         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,&
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                                     iter, starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
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                                     previousDensityIndex, jspins, date, time, distance, fermiEnergy, l_qfix)
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            eFermiPrev = fermiEnergy
         ELSE
            l_error = .TRUE.
         END IF
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         CALL closeCDNPOT_HDF(fileID)
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#endif
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         STOP 'cdn.str not yet implemented!'
      ELSE
         l_error = .TRUE.
      END IF

   END SUBROUTINE

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   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

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      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)
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      INTEGER            :: mode, iUnit, iSpin, iAtom, i
      LOGICAL            :: l_exist
      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
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      CALL getIOMode(mode)
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      IF(mode.EQ.CDN_HDF5_MODE) THEN
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#ifdef CPP_HDF
         l_exist = isCoreDensityPresentHDF()
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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 readCoreDensityHDF(fileID,input,atoms,dimension,rhcs,tecs,qints)
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            CALL closeCDNPOT_HDF(fileID)
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            RETURN
         ELSE
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            WRITE(*,*) 'No core density is available in HDF5 format.'
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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

            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

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

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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
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      CALL getIOMode(mode)
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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 writeCoreDensityHDF(fileID,input,atoms,dimension,rhcs,tecs,qints)
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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 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

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   SUBROUTINE storeStructureIfNew(input, atoms, cell, vacuum, oneD, sym)
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      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
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      TYPE(t_sym),INTENT(IN)     :: sym
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      TYPE(t_input)              :: inputTemp
      TYPE(t_atoms)              :: atomsTemp
      TYPE(t_cell)               :: cellTemp
      TYPE(t_vacuum)             :: vacuumTemp
      TYPE(t_oneD)               :: oneDTemp
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      TYPE(t_sym)                :: symTemp
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      INTEGER        :: mode
      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
      LOGICAL        :: l_writeStructure, l_same
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif

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      CALL getIOMode(mode)
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      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
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            CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, symTemp, currentStructureIndex)
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            CALL compareStructure(input, atoms, vacuum, cell, sym, inputTemp, atomsTemp, vacuumTemp, cellTemp, symTemp, l_same)
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            IF(.NOT.l_same) THEN
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               currentStructureIndex = currentStructureIndex + 1
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               l_writeStructure = .TRUE.
            END IF
         END IF

         IF (l_writeStructure) THEN
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            CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex)
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            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

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   END SUBROUTINE storeStructureIfNew
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   SUBROUTINE writeStars(stars,l_xcExtended,l_ExtData)

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

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      INTEGER        :: mode, ngz, izmin, izmax

      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
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      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
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#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif
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      INTEGER :: igz(stars%ng3)

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

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      CALL getIOMode(mode)
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      IF(mode.EQ.CDN_HDF5_MODE) THEN
#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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         currentStarsIndex = currentStarsIndex + 1
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         CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars)
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         CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                 currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
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         CALL closeCDNPOT_HDF(fileID)
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#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)
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      TYPE(t_stars),INTENT(INOUT) :: stars
      LOGICAL, INTENT(IN)         :: l_xcExtended,l_ExtData
      LOGICAL, INTENT(OUT)        :: l_error

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

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      INTEGER :: igz(stars%ng3)

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

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      CALL getIOMode(mode)
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      IF(mode.EQ.CDN_HDF5_MODE) THEN
         INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
         IF (l_exist) THEN
#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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            IF (currentStarsIndex.LT.1) THEN
               mode = CDN_DIRECT_MODE ! (no stars entry found in cdn.hdf file)
            ELSE
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               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
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               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
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            END IF
            CALL closeCDNPOT_HDF(fileID)
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#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

1049 1050 1051 1052 1053 1054 1055
   SUBROUTINE writeStepfunction(stars)

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

      INTEGER                  :: mode, ifftd, i

      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
1056
      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
1057 1058 1059 1060
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif

1061
      ifftd=size(stars%ufft)
1062

1063
      CALL getIOMode(mode)
1064 1065 1066 1067

      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
1068 1069 1070
                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)

         currentStepfunctionIndex = currentStepfunctionIndex + 1
1071
         CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, currentStructureIndex, stars)
1072 1073
         CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                 currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091

         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

1092
   SUBROUTINE readStepfunction(stars, atoms, cell, vacuum, l_error)
1093

1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105
      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
1106 1107

      INTEGER        :: mode
1108
      INTEGER        :: ifftd, ng3Temp, ifftdTemp, ioStatus, i, starsIndexTemp
1109 1110
      INTEGER        :: structureIndexTemp
      LOGICAL        :: l_exist, l_same, l_sameTemp
1111 1112

      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
1113
      INTEGER        :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
1114 1115 1116 1117 1118 1119 1120 1121
#ifdef CPP_HDF
      INTEGER(HID_T) :: fileID
#endif

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

1122
      CALL getIOMode(mode)
1123 1124 1125 1126 1127 1128

      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,&
1129 1130
                             currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
            IF(currentStepfunctionIndex.GT.0) THEN
1131
               CALL peekStepfunctionHDF(fileID, currentStepfunctionIndex, starsIndexTemp, structureIndexTemp)
1132
               IF((starsIndexTemp.EQ.currentStarsIndex).AND.(structureIndexTemp.EQ.currentStructureIndex)) THEN
1133 1134 1135 1136
                  CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, stars)
               ELSE
                  mode = CDN_STREAM_MODE ! No adequate stepfunction entry found. Fall back to other IO modes.
               END IF
1137 1138 1139
            ELSE
               mode = CDN_STREAM_MODE ! No adequate stepfunction entry found. Fall back to other IO modes.
            END IF
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
            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')
1165
         ng3temp=0;ifftdTemp=0
1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181
         READ (14,IOSTAT=ioStatus) ng3Temp, ifftdTemp
         IF (ng3Temp.NE.stars%ng3) ioStatus = 1
         IF (ifftdTemp.NE.ifftd) ioStatus = 1
         IF (ioStatus.NE.0) THEN
            l_error = .TRUE.
            CLOSE (14)
            RETURN
         END IF
         READ (14) (stars%ustep(i),i=1,stars%ng3)
         READ (14) (stars%ufft(i),i=0,ifftd-1)

         CLOSE (14)
      END IF

   END SUBROUTINE readStepfunction

1182 1183 1184 1185 1186 1187 1188 1189
   SUBROUTINE setStartingDensity(l_noco)

      LOGICAL,INTENT(IN) :: l_noco

#ifdef CPP_HDF
      INTEGER(HID_T)    :: fileID
#endif
      INTEGER           :: currentStarsIndex,currentLatharmsIndex
1190
      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
1191 1192 1193
      INTEGER           :: readDensityIndex, lastDensityIndex
      INTEGER           :: sdIndex, ioStatus, mode
      INTEGER           :: densityType
1194
      CHARACTER(LEN=1000) :: numberString
1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212
      CHARACTER(LEN=30) :: archiveName
      LOGICAL           :: l_exist

      IF (.NOT.juDFT_was_argument("-sd")) THEN
         RETURN
      END IF
      numberString = juDFT_string_for_argument("-sd")
      IF (TRIM(ADJUSTL(numberString)).EQ.'') THEN
         CALL juDFT_error("No number for starting density set in command line.",calledby ="setStartingDensity")
      END IF
      ioStatus = 0
      READ(numberString,'(i8)',iostat=ioStatus) sdIndex
      IF(ioStatus.NE.0) THEN
         CALL juDFT_error("Could not convert starting density index string to number.",calledby ="setStartingDensity")
      END IF

      WRITE(*,'(a,i0,a)') 'Using density ', sdIndex, ' as starting density.'

1213
      CALL getIOMode(mode)
1214 1215 1216 1217

      IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
1218
                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229
         densityType = DENSITY_TYPE_IN_const
         IF(l_noco) THEN
            densityType = DENSITY_TYPE_NOCO_IN_const
         END IF
         archiveName = ''
         WRITE(archiveName,'(a,i0)') '/cdn-', sdIndex
         l_exist = isDensityEntryPresentHDF(fileID,archiveName,densityType)
         IF(.NOT.l_exist) THEN
            WRITE(*,*) 'archiveName: ', TRIM(ADJUSTL(archiveName))
            CALL juDFT_error("For selected starting density index no in-density is present.",calledby ="setStartingDensity")
         END IF
1230 1231
         CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                                 currentStepfunctionIndex,sdIndex,lastDensityIndex)
1232
         CALL closeCDNPOT_HDF(fileID)
1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243
#endif
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         STOP 'CDN_STREAM_MODE not yet implemented!'
      ELSE      
         WRITE(*,*) 'Explicit setting of starting density in direct access mode'
         WRITE(*,*) 'not implemented.'
         WRITE(*,*) ''
         WRITE(*,*) 'Ignoring -sd command line argument.'
      END IF

   END SUBROUTINE setStartingDensity
1244

1245 1246 1247 1248 1249 1250 1251 1252 1253 1254
   SUBROUTINE deleteDensities()

#ifdef CPP_HDF
      INTEGER(HID_T)    :: fileID
#endif
      INTEGER           :: currentStarsIndex,currentLatharmsIndex
      INTEGER           :: currentStructureIndex,currentStepfunctionIndex
      INTEGER           :: readDensityIndex, lastDensityIndex
      INTEGER           :: ioStatus, mode, i
      INTEGER           :: startNumber, endNumber, separatorIndex
1255
      CHARACTER(LEN=1000) :: ddString
1256 1257 1258
      CHARACTER(LEN=30) :: archiveName
      LOGICAL           :: l_exist, l_deleted

1259
      IF (.NOT.juDFT_was_argument("-delden")) THEN
1260 1261
         RETURN
      END IF
1262
      ddString = juDFT_string_for_argument("-delden")
1263 1264 1265 1266 1267 1268 1269
      IF (TRIM(ADJUSTL(ddString)).EQ.'') THEN
         CALL juDFT_error("Densities to be deleted not specified.",calledby ="deleteDensities")
      END IF

      separatorIndex = -1
      startNumber = -1
      endNumber = -1
1270
      IF (TRIM(ADJUSTL(ddString)).EQ.'allbutlast') THEN
1271
         CALL getIOMode(mode)
1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282

         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,&
                                currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
               CALL closeCDNPOT_HDF(fileID)
               startNumber = 1
               endNumber = lastDensityIndex - 1
#endif
1283
            END IF
1284 1285
         END IF
      ELSE
1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302
         DO i = 1, LEN(TRIM(ADJUSTL(ddString)))
            IF(VERIFY(ddString(i:i),'1234567890').NE.0) THEN
               IF ((ddString(i:i).EQ.'-').AND.(separatorIndex.EQ.-1)) THEN
                  separatorIndex = i
               ELSE
                  CALL juDFT_error("density deletion string format error",calledby ="deleteDensities")
               END IF
            END IF
         END DO

         IF(separatorIndex.NE.-1) THEN
            READ(ddString(1:separatorIndex-1),'(i7)') startNumber
            READ(ddString(separatorIndex+1:LEN(TRIM(ADJUSTL(ddString)))),'(i7)') endNumber
         ELSE
            READ(ddString(1:LEN(TRIM(ADJUSTL(ddString)))),'(i7)') startNumber
            READ(ddString(1:LEN(TRIM(ADJUSTL(ddString)))),'(i7)') endNumber
         END IF
1303 1304
      END IF

1305
      CALL getIOMode(mode)
1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330

      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,&
                          currentStepfunctionIndex,readDensityIndex,lastDensityIndex)

            DO i = startNumber, endNumber
               archiveName = ''
               WRITE(archiveName,'(a,i0)') '/cdn-', i

               l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_UNDEFINED_const)
               IF(.NOT.l_exist) THEN
                  CYCLE
               END IF
               
               l_deleted = deleteDensityEntryHDF(fileID,archiveName)
               IF (l_deleted) THEN
                  WRITE(*,*) 'deleted density entry ', TRIM(ADJUSTL(archiveName))
               END IF
            END DO

            CALL closeCDNPOT_HDF(fileID)
#endif
1331 1332 1333 1334 1335 1336
            WRITE(*,*) 'Please note:'
            WRITE(*,*) 'The deletion of the densities does not free the associated disk space.'
            WRITE(*,*) 'To do this you have to repack the cdn.hdf file.'
            WRITE(*,*) 'It can be done by using the tool h5repack, e.g., by invoking'
            WRITE(*,*) 'h5repack -i cdn.hdf -o cdn-packed.hdf'
            WRITE(*,*) 'mv cdn-packed.hdf cdn.hdf'
1337 1338 1339 1340 1341 1342 1343 1344 1345
         ELSE
            WRITE(*,*) "No cdn.hdf file found. No density entry deleted."
         END IF
      ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
         STOP 'CDN_STREAM_MODE not yet implemented!'
      ELSE      
         WRITE(*,*) 'Explicit deletion of densities in direct access mode'
         WRITE(*,*) 'not implemented.'
         WRITE(*,*) ''
1346
         WRITE(*,*) 'Ignoring -delden command line argument.'
1347 1348
      END IF

1349
      CALL juDFT_end("Selected densities deleted.")
1350 1351 1352
      
   END SUBROUTINE deleteDensities

1353
   SUBROUTINE getIOMode(mode)
1354 1355 1356
      INTEGER, INTENT(OUT) :: mode

      mode = CDN_DIRECT_MODE
<