Introduced I/O interface for stepfunction I/O

The elimination of the wkf2 file for cdn_hdf calculations
is not yet part of this commit.

init/stepf.F90

       MODULE m_stepf
       USE m_juDFT
+      USE m_cdn_io
       CONTAINS
         SUBROUTINE stepf(sym,stars,atoms,oneD, input,cell, vacuum)
           !
@@ -30,8 +31,9 @@
           COMPLEX c_c,c_phs
           REAL c,dd,gs,th,inv_omtil,r_phs
           REAL g_rmt,g_sqr,help,g_abs,fp_omtil,r_c,gr,gx,gy
-          INTEGER i,k,n,n3,na,nn,i1,i2,i3,ic,ifft2d,ifftd,kk
+          INTEGER i,k,n,na,nn,i1,i2,i3,ic,ifft2d,ifftd,kk
           INTEGER ic1,ic2,ic3,icc,im1,im2,im3,loopstart
+          LOGICAL l_error
           !     ..
           !     .. Local Arrays ..
           COMPLEX sf(stars%ng3)
@@ -40,21 +42,14 @@
           INTEGER, ALLOCATABLE :: icm(:,:,:)
           !     ..
           !     ..
-          !--->    if step function on unit14, then just read it in
+          !--->    if step function stored on disc, then just read it in
           !
           ifftd = 27*stars%mx1*stars%mx2*stars%mx3
-          !
-          OPEN (14,file='wkf2',form='unformatted',status='unknown')
-          REWIND 14
-          READ (14,END=10,err=10) n3,n
-          IF (n3.NE.stars%ng3) GO TO 10
-          IF (n.NE.ifftd) GO TO 10
-          READ (14) (stars%ustep(i),i=1,stars%ng3)
-          READ (14) (stars%ufft(i),i=0,ifftd-1)
-          CLOSE (14)
-          RETURN
 
-10        CONTINUE
+          CALL readStepfunction(stars,l_error)
+          IF(.NOT.l_error) THEN
+             RETURN
+          END IF
 
           IF (input%film) THEN
              dd = vacuum%dvac*cell%area/cell%omtil
@@ -262,13 +257,7 @@
 
           DEALLOCATE ( bfft , icm )
 
-          !--->    store on unit14
-          REWIND 14
-          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)
+          CALL writeStepfunction(stars)
 
         END SUBROUTINE stepf
       END MODULE m_stepf

io/cdn_io.F90

@@ -29,6 +29,7 @@ MODULE m_cdn_io
    PUBLIC isDensityFilePresent, isCoreDensityPresent
    PUBLIC readCoreDensity, writeCoreDensity
    PUBLIC readStars, writeStars
+   PUBLIC readStepfunction, writeStepfunction
    PUBLIC setStartingDensity, readPrevEFermi
    PUBLIC CDN_INPUT_DEN_const, CDN_OUTPUT_DEN_const
    PUBLIC CDN_ARCHIVE_TYPE_CDN1_const, CDN_ARCHIVE_TYPE_NOCO_const
@@ -748,6 +749,7 @@ MODULE m_cdn_io
    END SUBROUTINE writeStars
 
    SUBROUTINE readStars(stars,l_xcExtended,l_ExtData,l_error)
+
       TYPE(t_stars),INTENT(INOUT) :: stars
       LOGICAL, INTENT(IN)         :: l_xcExtended,l_ExtData
       LOGICAL, INTENT(OUT)        :: l_error
@@ -772,7 +774,6 @@ MODULE m_cdn_io
       CALL getMode(mode)
 
       IF(mode.EQ.CDN_HDF5_MODE) THEN
-
          INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
          IF (l_exist) THEN
 #ifdef CPP_HDF
@@ -851,6 +852,117 @@ MODULE m_cdn_io
 
    END SUBROUTINE readStars
 
+   SUBROUTINE writeStepfunction(stars)
+
+      TYPE(t_stars),INTENT(IN) :: stars
+
+      INTEGER                  :: mode, ifftd, i
+
+      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
+      INTEGER        :: readDensityIndex,lastDensityIndex
+#ifdef CPP_HDF
+      INTEGER(HID_T) :: fileID
+#endif
+
+      CALL getMode(mode)
+
+      WRITE(*,*) 'temporary fallback to direct mode for stepfunction file!'
+      mode = CDN_DIRECT_MODE
+
+      IF(mode.EQ.CDN_HDF5_MODE) THEN
+#ifdef CPP_HDF
+         CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
+                          readDensityIndex,lastDensityIndex)
+
+         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
+
+   SUBROUTINE readStepfunction(stars, l_error)
+
+      TYPE(t_stars),INTENT(INOUT) :: stars
+      LOGICAL, INTENT(OUT)        :: l_error
+
+      INTEGER        :: mode
+      INTEGER        :: ifftd, ng3Temp, ifftdTemp, ioStatus, i
+      LOGICAL        :: l_exist
+
+      INTEGER        :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
+      INTEGER        :: readDensityIndex,lastDensityIndex
+#ifdef CPP_HDF
+      INTEGER(HID_T) :: fileID
+#endif
+
+      l_error = .FALSE.
+      ioStatus = 0
+      ifftd = 27*stars%mx1*stars%mx2*stars%mx3
+
+      CALL getMode(mode)
+
+      IF(mode.EQ.CDN_HDF5_MODE) THEN
+         INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
+         IF (l_exist) THEN
+            WRITE(*,*) 'temporary fallback to direct mode for stepfunction file!'
+            mode = CDN_DIRECT_MODE
+#ifdef CPP_HDF
+            CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
+                             readDensityIndex,lastDensityIndex)
+
+            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')
+
+         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
+
    SUBROUTINE setStartingDensity(l_noco)
 
       LOGICAL,INTENT(IN) :: l_noco