Refactoring to make directory juDFT a standalone libraray

cmake/Files_and_Targets.txt

@@ -79,7 +79,8 @@ if (${FLEUR_USE_SERIAL})
    add_executable(fleur ${fleur_SRC} ${c_filesFleur})
    target_compile_definitions(fleur PUBLIC ${FLEUR_DEFINITIONS})
    target_link_libraries(fleur ${FLEUR_LIBRARIES})
-   set_target_properties(fleur PROPERTIES Fortran_MODULE_DIRECTORY fleur_modules COMPILE_OPTIONS -Ifleur_modules)
+   target_link_libraries(fleur juDFT)
+   set_target_properties(fleur PROPERTIES Fortran_MODULE_DIRECTORY fleur_modules COMPILE_OPTIONS "-IjuDFT_modules -Ifleur_modules")
    #inpgen executable
    add_executable(inpgen ${inpgen_F77} ${inpgen_F90} ${juDFT_SRC_F90} ${c_filesInpgen})
    target_compile_definitions(inpgen PUBLIC ${FLEUR_DEFINITIONS})

io/CMakeLists.txt

@@ -32,5 +32,6 @@ io/writeOutParameters.f90
 io/xsf_io.f90
 io/xmlIntWrapFort.f90
 io/xmlOutput.F90
+io/iomatrix_hdf.F90
 )
 

juDFT/CMakeLists.txt

-set(fleur_F77 ${fleur_F77}
-)
 if (${FLEUR_USE_HDF5})
-set(fleur_F90 ${fleur_F90}
+set(judft_HDF 
 juDFT/hdf_accessprp.F90
 juDFT/hdf_tools.F90
 juDFT/hdf_tools_attr.F90
@@ -10,8 +8,12 @@ juDFT/hdf_tools_misc.F90
 juDFT/hdf_tools_rw.F90
 juDFT/hdf_tools_rw_var.F90
 juDFT/hdf_tools_stride.F90)
+else()
+set(judft_HDF "")
 endif()
-set(fleur_F90 ${fleur_F90}
+
+add_library(juDFT STATIC
+${judft_HDF} 
 juDFT/usage_data.F90
 juDFT/info.F90
 juDFT/init.F90
@@ -21,4 +23,9 @@ juDFT/string.f90
 juDFT/time.F90
 juDFT/args.F90
 juDFT/sysinfo.F90
+main/fleur_arguments.F90
+juDFT/xmlOutput.F90
 )
+target_compile_definitions(juDFT PUBLIC ${FLEUR_DEFINITIONS})
+target_link_libraries(juDFT ${FLEUR_LIBRARIES})
+set_target_properties(juDFT PROPERTIES Fortran_MODULE_DIRECTORY juDFT_modules COMPILE_OPTIONS -IjuDFT_modules)

juDFT/hdf_accessprp.F90

@@ -37,6 +37,8 @@ module m_hdf_accessprp
       character(len=128)::path
 #ifdef CPP_HDFMPI
       INCLUDE 'mpif.h'
+      LOGICAL :: l_mpi
+      CALL MPI_INITALIZED(l_mpi,ierr)
 #endif
 
       IF (.not.present(setupfile)) THEN
@@ -61,7 +63,11 @@ module m_hdf_accessprp
       readloop:DO
         filename="default"
 #ifdef CPP_HDFMPI
-        driver="mpiio"
+        IF (l_mpi) THEN
+           driver="mpiio"
+        ELSE
+           driver='default'
+        ENDIF
 #else
         driver="default"
 #endif
@@ -96,6 +102,7 @@ module m_hdf_accessprp
             cycle readloop
         ENDIF
 #ifdef CPP_HDFMPI
+        IF (l_mpi) THEN
         CALL MPI_BARRIER(MPI_COMM_WORLD,hdferr)
         IF (index(driver,"mpiio")==1) THEN
             !create info object
@@ -122,6 +129,7 @@ module m_hdf_accessprp
             if (alignment>0) CALL h5pset_alignment_f(access_prp(n), INT(0,hsize_t),alignment, hdferr)
             cycle readloop
         ENDIF
+     ENDIF
 #endif
         write(0,*) "Driver name unkown:",driver
         call judft_error("Unkown driver",calledby="gf_io2dmat")

juDFT/hdf_tools_misc.F90

@@ -301,8 +301,14 @@
 #ifdef CPP_HDFMPI
       INCLUDE 'mpif.h' 
       INTEGER::hdferr 
-      CALL h5pcreate_f(H5P_DATASET_XFER_F, trans, hdferr) 
-      CALL h5pset_dxpl_mpio_f(trans,H5FD_MPIO_INDEPENDENT_F,hdferr) 
+      LOGICAL::l_mpi
+      CALL MPI_INITIALIZED(l_mpi,hdferr)
+      IF (l_mpi) THEN
+         CALL h5pcreate_f(H5P_DATASET_XFER_F, trans, hdferr) 
+         CALL h5pset_dxpl_mpio_f(trans,H5FD_MPIO_INDEPENDENT_F,hdferr)
+      ELSE
+         trans=H5P_DEFAULT_f 
+      ENDIF
 #else                                                                   
       trans=H5P_DEFAULT_f 
 #endif                                                                  
@@ -352,8 +358,12 @@
 #ifdef CPP_HDFMPI                                                          
       include 'mpif.h' 
       INTEGER             :: irank,nerr 
-      CALL MPI_COMM_rank(MPI_COMM_WORLD,irank,nerr) 
-      WRITE(pe,"(i4,a)") irank,":" 
+      LOGICAL             :: l_mpi
+      CALL MPI_INITIALIZED(l_mpi,nerr)
+      IF (l_mpi) THEN
+         CALL MPI_COMM_rank(MPI_COMM_WORLD,irank,nerr) 
+         WRITE(pe,"(i4,a)") irank,":" 
+      ENDIF
 #endif                                                                  
       n = 500 
       IF (err>=0) RETURN 

juDFT/info.F90

@@ -18,8 +18,8 @@ contains
     integer:: irank=0,ierr
 #ifdef CPP_MPI
     include 'mpif.h'
-    logical:: l_mpi=.true.
-
+    LOGICAL:: l_mpi
+    CALL mpi_initialized(l_mpi,ierr)
     CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,ierr)
 #else
     logical :: l_mpi=.false.

juDFT/init.F90

@@ -47,9 +47,14 @@
 #ifdef CPP_MPI
       include "mpif.h"
       INTEGER:: irank,ierr
-
-      CALL MPI_COMM_RANK (MPI_COMM_WORLD,irank,ierr)
-      WRITE(0,*) "Signal ",signal," detected on PE:",irank
+      LOGICAL:: mpi_init
+      CALL MPI_initialized(mpi_init,ierr)
+      IF (mpi_init) THEN
+         CALL MPI_COMM_RANK (MPI_COMM_WORLD,irank,ierr)
+         WRITE(0,*) "Signal ",signal," detected on PE:",irank
+      ELSE
+         WRITE(0,*) "Signal detected:",signal
+      END IF
 #else
       WRITE(0,*) "Signal detected:",signal
 #endif
@@ -62,7 +67,7 @@
       CALL writetimes()
       CALL PRINT_memory_info(0,.true.)
 #ifdef CPP_MPI
-      CALL MPI_ABORT(MPI_COMM_WORLD,ierr)
+      IF (mpi_init) CALL MPI_ABORT(MPI_COMM_WORLD,ierr)
 #endif      
       STOP "Signal"
       intel_signal_handler=0

juDFT/stop.F90

@@ -50,7 +50,7 @@ CONTAINS
 
   SUBROUTINE juDFT_error(message,calledby,hint,no,warning,file,line)
     USE m_judft_usage
-    USE m_xmloutput
+    USE m_judft_xmloutput
     IMPLICIT NONE
     CHARACTER*(*),INTENT(IN)          :: message
     CHARACTER*(*),OPTIONAL,INTENT(IN) :: calledby,hint
@@ -60,13 +60,21 @@ CONTAINS
     INTEGER,INTENT(IN),OPTIONAL       :: line
 
     LOGICAL                       :: callstop,warn,first_pe
+    LOGICAL                       :: l_mpi=.FALSE.
     INTEGER                       :: isize,irank,e,i
     CHARACTER(len=100),ALLOCATABLE::message_list(:)
 #ifdef CPP_MPI
     include 'mpif.h'
     LOGICAL :: first_parallel
-    CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,e)
-    CALL MPI_COMM_SIZE(MPI_COMM_WORLD,isize,e)
+    CALL MPI_INITALIZED(l_mpi,e)
+    IF (l_mpi) THEN
+       CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,e)
+       CALL MPI_COMM_SIZE(MPI_COMM_WORLD,isize,e)
+    ELSE
+       first_pe=.TRUE.
+       isize=1
+       irank=0
+    ENDIF
 #else
     first_pe=.TRUE.
     isize=1
@@ -87,7 +95,7 @@ CONTAINS
     ENDIF
     
 #ifdef CPP_MPI
-    CALL collect_messages(message,message_list,first_pe)
+    if (l_mpi) CALL collect_messages(message,message_list,first_pe)
 #endif
     
     IF (first_pe) THEN
@@ -114,18 +122,20 @@ CONTAINS
           ENDIF
        ENDIF
 #ifdef CPP_MPI
-       WRITE(0,'(a,i0,a,i0)') "Error from PE:",irank,"/",isize
-       first_parallel=.TRUE.
-       DO i=0,isize-1
-          IF (i==irank) CYCLE
-          IF (LEN_TRIM(message_list(i))>1)THEN
-             IF (first_parallel) THEN
-                WRITE(0,'(2a)') "Other PEs with error messages:"
-                first_parallel=.FALSE.
+       IF (l_mpi) THEN
+          WRITE(0,'(a,i0,a,i0)') "Error from PE:",irank,"/",isize
+          first_parallel=.TRUE.
+          DO i=0,isize-1
+             IF (i==irank) CYCLE
+             IF (LEN_TRIM(message_list(i))>1)THEN
+                IF (first_parallel) THEN
+                   WRITE(0,'(2a)') "Other PEs with error messages:"
+                   first_parallel=.FALSE.
+                END IF
+                WRITE(0,'(a,i4,2a)') "  ",i,"-",message_list(i)
              END IF
-             WRITE(0,'(a,i4,2a)') "  ",i,"-",message_list(i)
-          END IF
-       END DO
+          END DO
+       END IF
 #endif
        WRITE(0,'(2a)') "*****************************************"
        
@@ -174,18 +184,20 @@ CONTAINS
   SUBROUTINE juDFT_END(message, irank, l_endXML)
     ! If irank is present every mpi process has to call this routine.
     ! Otherwise only a single mpi process is allowed to call the routine.
-    USE m_xmlOutput
+    USE m_judft_xmlOutput
     USE m_judft_usage
     IMPLICIT NONE
-#ifdef CPP_MPI
-    INCLUDE 'mpif.h'
-    INTEGER :: ierr
-#endif
     CHARACTER*(*), INTENT(IN)      :: message
     INTEGER, OPTIONAL, INTENT(IN)  :: irank
     LOGICAL, OPTIONAL, INTENT(IN)  :: l_endXML
 
     LOGICAL l_endXML_local
+    LOGICAL :: l_mpi=.false.
+#ifdef CPP_MPI
+    INCLUDE 'mpif.h'
+    INTEGER :: ierr
+    CALL MPI_INITALIZED(l_mpi,ierr)
+#endif
 
     l_endXML_local = .TRUE.
     IF(PRESENT(l_endXML)) THEN
@@ -211,13 +223,15 @@ CONTAINS
     CALL print_memory_info(0,.true.)
     CALL send_usage_data()
 #ifdef CPP_MPI
-    IF(PRESENT(irank)) THEN
-       write (*,*) "Going into post send barrier"
-       CALL MPI_BARRIER(MPI_COMM_WORLD,ierr)
-       CALL MPI_FINALIZE(ierr)
-    ELSE
-       CALL juDFT_STOP(0)
-    END IF
+    IF (l_mpi) THEN
+       IF(PRESENT(irank)) THEN
+          WRITE (*,*) "Going into post send barrier"
+          CALL MPI_BARRIER(MPI_COMM_WORLD,ierr)
+          CALL MPI_FINALIZE(ierr)
+       ELSE
+          CALL juDFT_STOP(0)
+       END IF
+    ENDIF
 #endif
     STOP 'OK'
   END SUBROUTINE juDFT_END
@@ -227,16 +241,16 @@ CONTAINS
   SUBROUTINE juDFT_stop(errorCode)
 #ifdef __INTEL_COMPILER
     USE ifcore
-#endif
-#ifdef CPP_MPI
-    INCLUDE 'mpif.h'
 #endif
     INTEGER, OPTIONAL, INTENT(IN)  :: errorCode
     INTEGER :: error
     LOGICAL :: calltrace
     LOGICAL,ALLOCATABLE::a(:)
+    LOGICAL :: l_mpi=.FALSE.
 #ifdef CPP_MPI
     INTEGER :: ierr
+    INCLUDE 'mpif.h'
+    CALL mpi_initialized(l_mpi,ierr)
 #endif
     error = 0
 
@@ -258,14 +272,16 @@ CONTAINS
     ENDIF
 
 #if defined(CPP_MPI)
-    IF(error.EQ.0) THEN
-       WRITE(0,*) ""
-       WRITE(0,*) "Terminating all MPI processes."
-       WRITE(0,*) "Note: This is a normal procedure."
-       WRITE(0,*) "      Error messages in the following lines can be ignored."
-       WRITE(0,*) ""
-    END IF
-    CALL MPI_ABORT(MPI_COMM_WORLD,error,ierr)
+    IF (l_mpi) THEN
+       IF(error.EQ.0) THEN
+          WRITE(0,*) ""
+          WRITE(0,*) "Terminating all MPI processes."
+          WRITE(0,*) "Note: This is a normal procedure."
+          WRITE(0,*) "      Error messages in the following lines can be ignored."
+          WRITE(0,*) ""
+       END IF
+       CALL MPI_ABORT(MPI_COMM_WORLD,error,ierr)
+    ENDIF
 #endif
     STOP 'juDFT-STOPPED'
   END SUBROUTINE juDFT_stop

juDFT/sysinfo.F90

@@ -23,9 +23,15 @@ CONTAINS
     LOGICAL,INTENT(IN),OPTIONAL :: maxmem
     CHARACTER(LEN=1024):: line
     INTEGER            :: err,irank
+    LOGICAL :: l_mpi=.FALSE.
 #ifdef CPP_MPI
     INCLUDE 'mpif.h'
-    CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,err)
+    CALL mpi_initialized(l_mpi,err)
+    IF (l_mpi) THEN
+       CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,err)
+    ELSE
+       irank=0
+    ENDIF
 #else
     irank=0
 #endif
@@ -80,7 +86,7 @@ CONTAINS
   SUBROUTINE checkstack()
     CHARACTER(LEN=10):: l1,l2,l3,l4
     INTEGER          :: err
-    LOGICAL          :: unlimited
+    LOGICAL          :: unlimited,l_mpi
 #ifdef CPP_MPI
     include 'mpif.h'
     INTEGER:: ierr,irank
@@ -97,7 +103,9 @@ CONTAINS
     ENDDO
 999 CLOSE(99,IOSTAT=err)
 #ifdef CPP_MPI
-    CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,ierr)
+    CALL mpi_initialized(l_mpi,ierr)
+    irank=0
+    if (l_mpi) CALL MPI_COMM_RANK(MPI_COMM_WORLD,irank,ierr)
     IF (irank.NE.0) THEN
        IF (.NOT.unlimited) WRITE(*,*)"Warning, stacksize limited at PE:",irank
        RETURN

juDFT/time.F90

@@ -12,7 +12,7 @@ MODULE m_juDFT_time
    !     called with suitable names for timers
    !     Daniel Wortmann, Fri Sep  6 11:53:08 2002
    !*****************************************************************
-   USE m_xmlOutput
+   USE m_judft_xmlOutput
    IMPLICIT NONE
    !     List of different timers
    PRIVATE
@@ -95,10 +95,6 @@ CONTAINS
       INTEGER, INTENT(IN), OPTIONAL           :: line
 
       INTEGER::n
-#ifdef CPP_MPI
-      INTEGER::irank, ierr
-      INCLUDE 'mpif.h'
-#endif
       IF (PRESENT(file)) lastfile = file
       IF (PRESENT(line)) lastline = line
       IF (.NOT. ASSOCIATED(current_timer)) THEN
@@ -158,13 +154,19 @@ CONTAINS
       CHARACTER(LEN=*), INTENT(IN):: startstop, name
 #ifdef CPP_MPI
       INTEGER::irank, ierr
+      LOGICAL:: l_mpi
       INCLUDE 'mpif.h'
 #endif
       IF (.NOT. l_debug) RETURN
       if (debugtimestart < 0) debugtimestart = cputime()
 #ifdef CPP_MPI
-      CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, ierr)
-      WRITE (*, "(i3,3a,f20.2,5x,a)") irank, startstop, name, " at:", cputime() - debugtimestart, memory_usage_string()
+      CALL MPI_INITALIZED(l_mpi,ierr)
+      IF (l_mpi) THEN
+         CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, ierr)
+         WRITE (*, "(i3,3a,f20.2,5x,a)") irank, startstop, name, " at:", cputime() - debugtimestart, memory_usage_string()
+      ELSE
+         WRITE (*, "(3a,f20.2,5x,a)") startstop, name, " at:", cputime() - debugtimestart, memory_usage_string()
+      ENDIF
 #else
       WRITE (*, "(3a,f20.2,5x,a)") startstop, name, " at:", cputime() - debugtimestart, memory_usage_string()
 #endif
@@ -353,9 +355,10 @@ CONTAINS
       CHARACTER(len=:), allocatable :: json_str
 #ifdef CPP_MPI
       INCLUDE "mpif.h"
-      INTEGER::err, isize
-
-      CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
+      INTEGER::err,isize
+      LOGICAL:: l_mpi
+      CALL mpi_initialized(l_mpi,err)
+      if (l_mpi) CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
 #endif
       IF (.NOT. ASSOCIATED(globaltimer)) RETURN !write nothing if no timing recorded
       l_out = .FALSE.
@@ -376,8 +379,10 @@ CONTAINS
       WRITE (fn, "('Total execution time: ',i0,'sec, minimal timing printed:',i0,'sec')") &
          INT(globaltimer%time), INT(min_time*globaltimer%time)
 #ifdef CPP_MPI
-      CALL MPI_COMM_SIZE(MPI_COMM_WORLD, isize, err)
-      WRITE (fn, *) "Program used ", isize, " PE"
+      IF (l_mpi) THEN
+         CALL MPI_COMM_SIZE(MPI_COMM_WORLD, isize, err)
+         WRITE (fn, *) "Program used ", isize, " PE"
+      ENDIF
 #endif
       CALL priv_writetimes(globaltimer, 1, fn)
 
@@ -410,8 +415,9 @@ CONTAINS
 #ifdef CPP_MPI
       INCLUDE "mpif.h"
       INTEGER::err, isize
-
-      CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
+      LOGICAL:: l_mpi
+      CALL mpi_initialized(l_mpi,err)
+      IF (l_mpi) CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
 #endif
 
       IF (irank .NE. 0) RETURN
@@ -486,7 +492,9 @@ CONTAINS
 #ifdef CPP_MPI
       INCLUDE "mpif.h"
       INTEGER::err, isize
-      CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
+      LOGICAL:: l_mpi
+      CALL mpi_initialized(l_mpi,err)
+      if (l_mpi) CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
 #endif
 
       IF (.NOT. l_cont) RETURN !stop anyway
@@ -519,8 +527,9 @@ CONTAINS
 #ifdef CPP_MPI
       INCLUDE "mpif.h"
       INTEGER::err, isize
-
-      CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
+      LOGICAL:: l_mpi
+      CALL mpi_initialized(l_mpi,err)
+      if (l_mpi)  CALL MPI_COMM_RANK(MPI_COMM_WORLD, irank, err)
 #endif
       !Check if not enough time for another iteration is left
 

juDFT/usage_data.F90

@@ -88,9 +88,12 @@ CONTAINS
       INTEGER(8)         :: r