Even more steps towards changing structure, stars, stepfunction, lattice harmonics in cdn.hdf

This is surely still buggy. ...not as buggy as the last commit.
...There is light at the end of the tunnel.

io/CMakeLists.txt

@@ -15,6 +15,7 @@ io/nocoInputCheck.F90
 io/inpnoco.F90
 io/loddop.f90
 io/cdnpot_io_hdf.F90
+io/cdnpot_io_common.F90
 io/cdn_io.F90
 io/pot_io.F90
 io/rw_inp.f90

io/cdn_io.F90

@@ -19,6 +19,7 @@ MODULE m_cdn_io
    USE m_loddop
    USE m_wrtdop
    USE m_cdnpot_io_hdf
+   USE m_cdnpot_io_common
 #ifdef CPP_HDF
    USE hdf5
 #endif
@@ -385,79 +386,10 @@ MODULE m_cdn_io
          CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
                           currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
 
-         l_storeIndices = .FALSE.
-         l_writeAll = .FALSE.
-         IF(currentStructureIndex.EQ.0) THEN
-            currentStructureIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
-         ELSE
-            CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, currentStructureIndex)
-            l_writeNew = .FALSE.
-            IF(atoms%ntype.NE.atomsTemp%ntype) l_writeNew = .TRUE.
-            IF(atoms%nat.NE.atomsTemp%nat) l_writeNew = .TRUE.
-            IF(atoms%lmaxd.NE.atomsTemp%lmaxd) l_writeNew = .TRUE.
-            IF(atoms%jmtd.NE.atomsTemp%jmtd) l_writeNew = .TRUE.
-            IF(vacuum%dvac.NE.vacuumTemp%dvac) l_writeNew = .TRUE.
-            IF(ANY(ABS(cell%amat(:,:)-cellTemp%amat(:,:)).GT.1e-10)) l_writeNew = .TRUE.
-            IF(.NOT.l_writeNew) THEN
-               IF(ANY(atoms%nz(:).NE.atomsTemp%nz(:))) l_writeNew = .TRUE.
-               IF(ANY(atoms%lmax(:).NE.atomsTemp%lmax(:))) l_writeNew = .TRUE.
-            END IF
-            IF(.NOT.l_writeNew) THEN
-               DO i = 1, atoms%nat
-                  IF(ANY(ABS(atoms%pos(:,i)-atomsTemp%pos(:,i)).GT.1e-10)) l_writeNew = .TRUE.
-               END DO
-            END IF
-            IF(l_writeNew) THEN
-               currentStructureIndex = currentStructureIndex + 1
-               l_storeIndices = .TRUE.
-               l_writeAll = .TRUE.
-               CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
-            END IF
-         END IF
-         IF (currentStarsIndex.EQ.0) THEN
-            currentStarsIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeStarsHDF(fileID, currentStarsIndex, stars)
-         ELSE
-            CALL readStarsHDF(fileID, currentStarsIndex, starsTemp)
-            CALL compareStars(stars, starsTemp, l_same)
-            IF((.NOT.l_same).OR.l_writeAll) THEN
-               currentStarsIndex = currentStarsIndex + 1
-               l_storeIndices = .TRUE.
-               CALL writeStarsHDF(fileID, currentStarsIndex, stars)
-            END IF
-         END IF
-         IF (currentLatharmsIndex.EQ.0) THEN
-            currentLatharmsIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeLatharmsHDF(fileID, currentLatharmsIndex, sphhar)
-         ELSE
-            CALL readLatharmsHDF(fileID, currentLatharmsIndex, sphharTemp)
-            l_writeNew = .FALSE.
-            IF(sphhar%ntypsd.NE.sphharTemp%ntypsd) l_writeNew = .TRUE.
-            IF(sphhar%memd.NE.sphharTemp%memd) l_writeNew = .TRUE.
-            IF(sphhar%nlhd.NE.sphharTemp%nlhd) l_writeNew = .TRUE.
-            IF(l_writeNew.OR.l_writeAll) THEN
-               currentLatharmsIndex = currentLatharmsIndex + 1
-               l_storeIndices = .TRUE.
-               CALL writeLatharmsHDF(fileID, currentLatharmsIndex, sphhar)
-            END IF
-         END IF
-         IF(currentStepfunctionIndex.EQ.0) THEN
-            currentStepfunctionIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
-         ELSE
-            CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, starsTemp)
-            CALL compareStepfunctions(stars, starsTemp, l_same)
-            IF((.NOT.l_same).OR.l_writeAll) THEN
-               currentStepfunctionIndex = currentStepfunctionIndex + 1
-               l_storeIndices = .TRUE.
-               CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
-            END IF
-         END IF
+         CALL checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, sphhar, sym,&
+                                       currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
+                                       currentStepfunctionIndex,l_storeIndices)
+
          previousDensityIndex = readDensityIndex
          writeDensityIndex = readDensityIndex
          IF(relCdnIndex.NE.0) THEN
@@ -1019,24 +951,6 @@ MODULE m_cdn_io
 
    END SUBROUTINE readStars
 
-   SUBROUTINE compareStars(stars, refStars, l_same)
-
-      TYPE(t_stars),INTENT(IN)  :: stars
-      TYPE(t_stars),INTENT(IN)  :: refStars
-
-      LOGICAL,      INTENT(OUT) :: l_same
-
-      l_same = .TRUE.
-
-      IF(ABS(stars%gmaxInit-refStars%gmaxInit).GT.1e-10) l_same = .FALSE.
-      IF(stars%ng3.NE.refStars%ng3) l_same = .FALSE.
-      IF(stars%ng2.NE.refStars%ng2) l_same = .FALSE.
-      IF(stars%mx1.NE.refStars%mx1) l_same = .FALSE.
-      IF(stars%mx2.NE.refStars%mx2) l_same = .FALSE.
-      IF(stars%mx3.NE.refStars%mx3) l_same = .FALSE.
-
-   END SUBROUTINE compareStars
-
    SUBROUTINE writeStepfunction(stars)
 
       TYPE(t_stars),INTENT(IN) :: stars
@@ -1158,22 +1072,6 @@ MODULE m_cdn_io
 
    END SUBROUTINE readStepfunction
 
-   SUBROUTINE compareStepfunctions(stars, refStars, l_same)
-
-      TYPE(t_stars),INTENT(IN)  :: stars
-      TYPE(t_stars),INTENT(IN)  :: refStars
-
-      LOGICAL,      INTENT(OUT) :: l_same
-
-      l_same = .TRUE.
-
-      IF(stars%ng3.NE.refStars%ng3) l_same = .FALSE.
-      IF(stars%mx1.NE.refStars%mx1) l_same = .FALSE.
-      IF(stars%mx2.NE.refStars%mx2) l_same = .FALSE.
-      IF(stars%mx3.NE.refStars%mx3) l_same = .FALSE.
-
-   END SUBROUTINE compareStepfunctions
-
    SUBROUTINE setStartingDensity(l_noco)
 
       LOGICAL,INTENT(IN) :: l_noco

io/cdnpot_io_common.F90

+!--------------------------------------------------------------------------------
+! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!!!
+!!! This module contains common subroutines required for density IO
+!!! as well as for potential IO
+!!!
+!!!                             GM'17
+!!!
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+MODULE m_cdnpot_io_common
+
+   USE m_types
+   USE m_juDFT
+   USE m_cdnpot_io_hdf
+#ifdef CPP_HDF
+   USE hdf5
+#endif
+
+   CONTAINS
+
+   SUBROUTINE compareStars(stars, refStars, l_same)
+
+      TYPE(t_stars),INTENT(IN)  :: stars
+      TYPE(t_stars),INTENT(IN)  :: refStars
+
+      LOGICAL,      INTENT(OUT) :: l_same
+
+      l_same = .TRUE.
+
+      IF(ABS(stars%gmaxInit-refStars%gmaxInit).GT.1e-10) l_same = .FALSE.
+      IF(stars%ng3.NE.refStars%ng3) l_same = .FALSE.
+      IF(stars%ng2.NE.refStars%ng2) l_same = .FALSE.
+      IF(stars%mx1.NE.refStars%mx1) l_same = .FALSE.
+      IF(stars%mx2.NE.refStars%mx2) l_same = .FALSE.
+      IF(stars%mx3.NE.refStars%mx3) l_same = .FALSE.
+
+   END SUBROUTINE compareStars
+
+   SUBROUTINE compareStepfunctions(stars, refStars, l_same)
+
+      TYPE(t_stars),INTENT(IN)  :: stars
+      TYPE(t_stars),INTENT(IN)  :: refStars
+
+      LOGICAL,      INTENT(OUT) :: l_same
+
+      l_same = .TRUE.
+
+      IF(stars%ng3.NE.refStars%ng3) l_same = .FALSE.
+      IF(stars%mx1.NE.refStars%mx1) l_same = .FALSE.
+      IF(stars%mx2.NE.refStars%mx2) l_same = .FALSE.
+      IF(stars%mx3.NE.refStars%mx3) l_same = .FALSE.
+
+   END SUBROUTINE compareStepfunctions
+
+   SUBROUTINE compareStructure(atoms, vacuum, cell, refAtoms, refVacuum,&
+                               refCell, l_same)
+
+      TYPE(t_atoms),INTENT(IN)  :: atoms, refAtoms
+      TYPE(t_vacuum),INTENT(IN) :: vacuum, refVacuum
+      TYPE(t_cell),INTENT(IN)   :: cell, refCell
+
+      LOGICAL,      INTENT(OUT) :: l_same
+
+      l_same = .TRUE.
+
+      IF(atoms%ntype.NE.refAtoms%ntype) l_same = .FALSE.
+      IF(atoms%nat.NE.refAtoms%nat) l_same = .FALSE.
+      IF(atoms%lmaxd.NE.refAtoms%lmaxd) l_same = .FALSE.
+      IF(atoms%jmtd.NE.refAtoms%jmtd) l_same = .FALSE.
+      IF(vacuum%dvac.NE.refVacuum%dvac) l_same = .FALSE.
+      IF(ANY(ABS(cell%amat(:,:)-refCell%amat(:,:)).GT.1e-10)) l_same = .FALSE.
+      IF(l_same) THEN
+         IF(ANY(atoms%nz(:).NE.refAtoms%nz(:))) l_same = .FALSE.
+         IF(ANY(atoms%lmax(:).NE.refAtoms%lmax(:))) l_same = .FALSE.
+      END IF
+      IF(l_same) THEN
+         DO i = 1, atoms%nat
+            IF(ANY(ABS(atoms%pos(:,i)-refAtoms%pos(:,i)).GT.1e-10)) l_same = .FALSE.
+         END DO
+      END IF
+
+      ! NOTE: This subroutine certainly is not yet complete. Especially symmetry should
+      !       also be stored and compared for structure considerations.
+
+   END SUBROUTINE compareStructure
+
+   SUBROUTINE compareLatharms(latharms, refLatharms, l_same)
+
+      TYPE(t_sphhar)       :: latharms, refLatharms
+
+      LOGICAL,      INTENT(OUT) :: l_same
+
+      l_same = .TRUE.
+
+      IF(latharms%ntypsd.NE.refLatharms%ntypsd) l_same = .FALSE.
+      IF(latharms%memd.NE.refLatharms%memd) l_same = .FALSE.
+      IF(latharms%nlhd.NE.refLatharms%nlhd) l_same = .FALSE.
+
+   END SUBROUTINE compareLatharms
+
+#ifdef CPP_HDF
+   SUBROUTINE checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, latharms, sym,&
+                                       currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
+                                       currentStepfunctionIndex,l_storeIndices)
+
+      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
+      TYPE(t_stars),INTENT(IN)  :: stars
+      TYPE(t_sphhar),INTENT(IN) :: latharms
+      TYPE(t_sym),INTENT(IN)    :: sym
+
+      INTEGER(HID_T), INTENT(IN) :: fileID
+      INTEGER, INTENT(INOUT)     :: currentStarsIndex,currentLatharmsIndex
+      INTEGER, INTENT(INOUT)     :: currentStructureIndex,currentStepfunctionIndex
+      LOGICAL, INTENT(OUT)       :: l_storeIndices
+
+      TYPE(t_stars)        :: starsTemp
+      TYPE(t_vacuum)       :: vacuumTemp
+      TYPE(t_atoms)        :: atomsTemp
+      TYPE(t_sphhar)       :: latharmsTemp
+      TYPE(t_input)        :: inputTemp
+      TYPE(t_sym)          :: symTemp
+      TYPE(t_cell)         :: cellTemp
+      TYPE(t_oneD)         :: oneDTemp
+
+      LOGICAL                    :: l_same, l_writeAll
+
+      l_storeIndices = .FALSE.
+      l_writeAll = .FALSE.
+
+      IF(currentStructureIndex.EQ.0) THEN
+         currentStructureIndex = 1
+         l_storeIndices = .TRUE.
+         CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
+      ELSE
+         CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, currentStructureIndex)
+         CALL compareStructure(atoms, vacuum, cell, atomsTemp, vacuumTemp, cellTemp, l_same)
+
+         IF(.NOT.l_same) THEN
+            currentStructureIndex = currentStructureIndex + 1
+            l_storeIndices = .TRUE.
+            l_writeAll = .TRUE.
+            CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
+         END IF
+      END IF
+      IF (currentStarsIndex.EQ.0) THEN
+         currentStarsIndex = 1
+         l_storeIndices = .TRUE.
+         CALL writeStarsHDF(fileID, currentStarsIndex, stars)
+      ELSE
+         CALL readStarsHDF(fileID, currentStarsIndex, starsTemp)
+         CALL compareStars(stars, starsTemp, l_same)
+         IF((.NOT.l_same).OR.l_writeAll) THEN
+            currentStarsIndex = currentStarsIndex + 1
+            l_storeIndices = .TRUE.
+            CALL writeStarsHDF(fileID, currentStarsIndex, stars)
+         END IF
+      END IF
+      IF (currentLatharmsIndex.EQ.0) THEN
+         currentLatharmsIndex = 1
+         l_storeIndices = .TRUE.
+         CALL writeLatharmsHDF(fileID, currentLatharmsIndex, latharms)
+      ELSE
+         CALL readLatharmsHDF(fileID, currentLatharmsIndex, latharmsTemp)
+         CALL compareLatharms(latharms, latharmsTemp, l_same)
+         IF((.NOT.l_same).OR.l_writeAll) THEN
+            currentLatharmsIndex = currentLatharmsIndex + 1
+            l_storeIndices = .TRUE.
+            CALL writeLatharmsHDF(fileID, currentLatharmsIndex, latharms)
+         END IF
+      END IF
+      IF(currentStepfunctionIndex.EQ.0) THEN
+         currentStepfunctionIndex = 1
+         l_storeIndices = .TRUE.
+         CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
+      ELSE
+         CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, starsTemp)
+         CALL compareStepfunctions(stars, starsTemp, l_same)
+         IF((.NOT.l_same).OR.l_writeAll) THEN
+            currentStepfunctionIndex = currentStepfunctionIndex + 1
+            l_storeIndices = .TRUE.
+            CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
+         END IF
+      END IF
+
+   END SUBROUTINE checkAndWriteMetadataHDF
+#endif
+
+
+END MODULE m_cdnpot_io_common

io/cdnpot_io_hdf.F90

@@ -1289,11 +1289,14 @@ MODULE m_cdnpot_io_hdf
       INTEGER                      :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
       INTEGER                      :: nmz, nvac, od_nq2, nmzxy
       INTEGER                      :: hdfError
-      LOGICAL                      :: l_film, l_exist
+      LOGICAL                      :: l_film, l_exist, l_delete
       INTEGER(HID_T)               :: archiveID, groupID
       CHARACTER(LEN=30)            :: groupName, densityTypeName
       INTEGER(HSIZE_T)             :: dims(7)
       INTEGER                      :: dimsInt(7)
+      INTEGER                      :: starsIndexTemp, latharmsIndexTemp
+      INTEGER                      :: structureIndexTemp, stepfunctionIndexTemp
+      INTEGER                      :: jspinsTemp
 
       INTEGER(HID_T)               :: frSpaceID, frSetID
       INTEGER(HID_T)               :: fpwSpaceID, fpwSetID
@@ -1303,6 +1306,8 @@ MODULE m_cdnpot_io_hdf
       INTEGER(HID_T)               :: cdomvzSpaceID, cdomvzSetID
       INTEGER(HID_T)               :: cdomvxySpaceID, cdomvxySetID
 
+      WRITE(*,*) 'writeDensity - start'
+
       WRITE(groupname,'(a,i0)') '/structure-', structureIndex
       l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
       IF(.NOT.l_exist) THEN
@@ -1358,6 +1363,30 @@ MODULE m_cdnpot_io_hdf
 
       groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
 
+      l_delete = .FALSE.
+      IF(l_exist) THEN
+         CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
+
+         CALL io_read_attint0(archiveID,'starsIndex',starsIndexTemp)
+         CALL io_read_attint0(archiveID,'latharmsIndex',latharmsIndexTemp)
+         CALL io_read_attint0(archiveID,'structureIndex',structureIndexTemp)
+         CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndexTemp)
+         CALL io_read_attint0(archiveID,'spins',jspinsTemp)
+
+         IF (starsIndex.NE.starsIndexTemp) l_delete = .TRUE.
+         IF (latharmsIndex.NE.latharmsIndexTemp) l_delete = .TRUE.
+         IF (structureIndex.NE.structureIndexTemp) l_delete = .TRUE.
+         IF (stepfunctionIndex.NE.stepfunctionIndexTemp) l_delete = .TRUE.
+         IF (input%jspins.NE.jspinsTemp) l_delete = .TRUE.
+
+         CALL h5gclose_f(archiveID, hdfError)
+      END IF
+
+      IF(l_delete) THEN
+         CALL h5ldelete_f(fileID, archiveName, hdfError)
+         l_exist = .FALSE.
+      END IF
+
       IF(l_exist) THEN
          CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
 
@@ -1586,6 +1615,8 @@ MODULE m_cdnpot_io_hdf
          CALL h5gclose_f(archiveID, hdfError)
       END IF
 
+      WRITE(*,*) 'writeDensity - end'
+
    END SUBROUTINE writeDensityHDF
 
    SUBROUTINE writePotentialHDF(input, fileID, archiveName, potentialType,&
@@ -1609,17 +1640,23 @@ MODULE m_cdnpot_io_hdf
       INTEGER                      :: ntype,jmtd,nmzd,nmzxyd,nlhd,ng3,ng2
       INTEGER                      :: nmz, nvac, od_nq2, nmzxy
       INTEGER                      :: hdfError
-      LOGICAL                      :: l_film, l_exist
+      LOGICAL                      :: l_film, l_exist, l_delete
       INTEGER(HID_T)               :: archiveID, groupID
       CHARACTER(LEN=30)            :: groupName, potentialTypeName
       INTEGER(HSIZE_T)             :: dims(7)
       INTEGER                      :: dimsInt(7)
 
+      INTEGER                      :: starsIndexTemp, latharmsIndexTemp
+      INTEGER                      :: structureIndexTemp, stepfunctionIndexTemp
+      INTEGER                      :: jspinsTemp
+
       INTEGER(HID_T)               :: frSpaceID, frSetID
       INTEGER(HID_T)               :: fpwSpaceID, fpwSetID
       INTEGER(HID_T)               :: fzSpaceID, fzSetID
       INTEGER(HID_T)               :: fzxySpaceID, fzxySetID
 
+      WRITE(*,*) 'writePotential - start'
+
       WRITE(groupname,'(a,i0)') '/structure-', structureIndex
       l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
       IF(.NOT.l_exist) THEN
@@ -1669,6 +1706,30 @@ MODULE m_cdnpot_io_hdf
 
       groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(potentialTypeName))
 
+      l_delete = .FALSE.
+      IF(l_exist) THEN
+         CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
+
+         CALL io_read_attint0(archiveID,'starsIndex',starsIndexTemp)
+         CALL io_read_attint0(archiveID,'latharmsIndex',latharmsIndexTemp)
+         CALL io_read_attint0(archiveID,'structureIndex',structureIndexTemp)
+         CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndexTemp)
+         CALL io_read_attint0(archiveID,'spins',jspinsTemp)
+
+         IF (starsIndex.NE.starsIndexTemp) l_delete = .TRUE.
+         IF (latharmsIndex.NE.latharmsIndexTemp) l_delete = .TRUE.
+         IF (structureIndex.NE.structureIndexTemp) l_delete = .TRUE.
+         IF (stepfunctionIndex.NE.stepfunctionIndexTemp) l_delete = .TRUE.
+         IF (input%jspins.NE.jspinsTemp) l_delete = .TRUE.
+
+         CALL h5gclose_f(archiveID, hdfError)
+      END IF
+
+      IF(l_delete) THEN
+         CALL h5ldelete_f(fileID, archiveName, hdfError)
+         l_exist = .FALSE.
+      END IF
+
       IF(l_exist) THEN
          CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
 
@@ -1799,6 +1860,8 @@ MODULE m_cdnpot_io_hdf
          CALL h5gclose_f(archiveID, hdfError)
       END IF
 
+      WRITE(*,*) 'writePotential - end'
+
    END SUBROUTINE writePotentialHDF
 
    SUBROUTINE readDensityHDF(fileID, input, stars, latharms, atoms, vacuum, oneD,&
@@ -1857,6 +1920,8 @@ MODULE m_cdnpot_io_hdf
       cdomvz = CMPLX(0.0,0.0)
       cdomvxy = CMPLX(0.0,0.0)
 
+      WRITE(*,*) 'readDensity - start'
+
       l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
       IF(.NOT.l_exist) THEN
          CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="readDensityHDF")
@@ -2050,6 +2115,8 @@ MODULE m_cdnpot_io_hdf
       CALL h5gclose_f(groupID, hdfError)
       CALL h5gclose_f(archiveID, hdfError)
 
+      WRITE(*,*) 'readDensity - end'
+
    END SUBROUTINE readDensityHDF
 
    SUBROUTINE readPotentialHDF(fileID, archiveName, potentialType,&
@@ -2081,6 +2148,7 @@ MODULE m_cdnpot_io_hdf
       INTEGER(HID_T)              :: fzSetID
       INTEGER(HID_T)              :: fzxySetID
 
+      WRITE(*,*) 'readPotential - start'
 
       l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
       IF(.NOT.l_exist) THEN
@@ -2173,6 +2241,8 @@ MODULE m_cdnpot_io_hdf
       CALL h5gclose_f(groupID, hdfError)
       CALL h5gclose_f(archiveID, hdfError)
 
+      WRITE(*,*) 'readPotential - end'
+
    END SUBROUTINE readPotentialHDF
 
 
@@ -2280,6 +2350,8 @@ MODULE m_cdnpot_io_hdf
       INTEGER(HSIZE_T) :: dims(7)
       INTEGER          :: dimsInt(7)
 
+      WRITE(*,*) 'writeCoreDensity - start'
+
       l_exist = io_groupexists(fileID,'/cdnc')
 
       IF(l_exist) THEN ! replace current core density
@@ -2339,6 +2411,8 @@ MODULE m_cdnpot_io_hdf
          CALL h5gclose_f(cdncGroupID, hdfError)
       END IF
 
+      WRITE(*,*) 'writeCoreDensity - end'
+
    END SUBROUTINE writeCoreDensityHDF
 
    SUBROUTINE readCoreDensityHDF(fileID,input,atoms,dimension,rhcs,tecs,qints)
@@ -2358,6 +2432,8 @@ MODULE m_cdnpot_io_hdf
       LOGICAL l_exist
       INTEGER :: dimsInt(7)
 
+      WRITE(*,*) 'readCoreDensity - start'
+
       l_exist = io_groupexists(fileID,'/cdnc')
       IF(.NOT.l_exist) THEN
          CALL juDFT_error("no core density found",calledby ="readCoreDensityHDF")
@@ -2390,6 +2466,8 @@ MODULE m_cdnpot_io_hdf
 
       CALL h5gclose_f(cdncGroupID, hdfError)
 
+      WRITE(*,*) 'readCoreDensity - end'
+
    END SUBROUTINE readCoreDensityHDF
 
    LOGICAL FUNCTION deleteDensityEntryHDF(fileID,archiveName)

io/pot_io.F90

 !--------------------------------------------------------------------------------
-! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
 ! This file is part of FLEUR and available as free software under the conditions
 ! of the MIT license as expressed in the LICENSE file in more detail.
 !--------------------------------------------------------------------------------
@@ -19,6 +19,7 @@ MODULE m_pot_io
    USE m_loddop
    USE m_wrtdop
    USE m_cdnpot_io_hdf
+   USE m_cdnpot_io_common
 #ifdef CPP_HDF
    USE hdf5
 #endif
@@ -200,27 +201,9 @@ MODULE m_pot_io
          CALL openPOT_HDF(fileID,currentStarsIndex,currentLatharmsIndex,&
                           currentStructureIndex,currentStepfunctionIndex)
 
-         l_storeIndices = .FALSE.
-         IF (currentStarsIndex.EQ.0) THEN
-            currentStarsIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeStarsHDF(fileID, currentStarsIndex, stars)
-         END IF
-         IF (currentLatharmsIndex.EQ.0) THEN
-            currentLatharmsIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeLatharmsHDF(fileID, currentLatharmsIndex, sphhar)
-         END IF
-         IF(currentStructureIndex.EQ.0) THEN
-            currentStructureIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
-         END IF
-         IF(currentStepfunctionIndex.EQ.0) THEN
-            currentStepfunctionIndex = 1
-            l_storeIndices = .TRUE.
-            CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
-         END IF
+         CALL checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, sphhar, sym,&
+                                       currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
+                                       currentStepfunctionIndex,l_storeIndices)
 
          archiveName = 'illegalPotentialArchive'