Cleanup to fix some small remaining bugs after change in juDFT

diagonalization/eigen_diag.F90

@@ -77,6 +77,7 @@ CONTAINS
     CASE default
        CALL judft_error("No solver available to diagonalize matrix")
     END SELECT
+    CALL timestop("Diagonalization")
 
   END SUBROUTINE eigen_diag
 

inpgen/inpgen.f90

@@ -74,11 +74,8 @@ PROGRAM inpgen
 
       bfh = 93
 
-      input%l_inpXML = .FALSE.
-      IF (.NOT.juDFT_was_argument("-old")) THEN
-         input%l_inpXML = .TRUE.
-      END IF
-
+      input%l_inpXML = .TRUE.
+   
       ALLOCATE ( mmrot(3,3,nop48), ttr(3,nop48) )
       ALLOCATE ( atompos(3,natmax),atomid(natmax) )
       ALLOCATE (atomLabel(natmax))
@@ -180,7 +177,7 @@ PROGRAM inpgen
       nops = sym%nop
       symfn = 'sym.out'
       IF (.not.input%film) sym%nop2=sym%nop
-      IF ((juDFT_was_argument("-old")).OR.(.NOT.juDFT_was_argument("-explicit"))) THEN
+      IF ((.NOT.juDFT_was_argument("-explicit"))) THEN
          CALL rw_symfile('W',symfh,symfn,nops,cell%bmat,sym%mrot,sym%tau,sym%nop,sym%nop2,sym%symor)
       END IF
 

io/xmlOutput.F90

@@ -51,7 +51,7 @@ MODULE m_xmlOutput
       CHARACTER(LEN=1000) :: compile_flagsTemp,link_flagsTemp
       CHARACTER(LEN=20) :: attributes(7)
       
-      CALL startxmloutput("out.xmL","FLEURoutput")
+      CALL startxmloutput("out.xml","FLEURoutput")
       CALL openXMLElement('programVersion',(/'version'/),(/version_const/))
       CALL get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags)
       gitdescTemp = gitdesc
@@ -100,7 +100,10 @@ MODULE m_xmlOutput
                                    attributes(:1),reshape((/13,8/),(/1,2/)))
 #endif
       CALL closeXMLElement('parallelSetup')
-
+      
+      CALL DATE_AND_TIME(date,time,zone)
+      WRITE(dateString,'(a4,a1,a2,a1,a2)') date(1:4),'/',date(5:6),'/',date(7:8)
+      WRITE(timeString,'(a2,a1,a2,a1,a2)') time(1:2),':',time(3:4),':',time(5:6)
       CALL writeXMLElement('startDateAndTime',(/'date','time','zone'/),(/dateString,timeString,zone/))
     END SUBROUTINE startfleur_XMLOutput
 

juDFT/CMakeLists.txt

@@ -33,5 +33,7 @@ target_compile_definitions(juDFT PUBLIC ${FLEUR_DEFINITIONS})
 target_link_libraries(juDFT ${FLEUR_LIBRARIES})
 target_compile_options(juDFT PUBLIC ${FLEUR_PRECISION_OPTION})
 include_directories("${CMAKE_CURRENT_BINARY_DIR}/modules/juDFT")
+if (${FLEUR_USE_HDF5})
 target_link_libraries(juDFT "hdf5;hdf5_fortran")
+endif()
 set_target_properties(juDFT PROPERTIES Fortran_MODULE_DIRECTORY modules/juDFT)

juDFT/xmlOutput.F90

@@ -60,11 +60,6 @@ MODULE m_judft_xmlOutput
 #endif
       INTEGER           :: numFlags
       INTEGER           :: nOMPThreads
-      CHARACTER(LEN=8)  :: date
-      CHARACTER(LEN=10) :: time
-      CHARACTER(LEN=10) :: zone
-      CHARACTER(LEN=10) :: dateString
-      CHARACTER(LEN=10) :: timeString
       CHARACTER(LEN=6)  :: precisionString
       CHARACTER(LEN=9)  :: flags(11)
       CHARACTER(LEN=20) :: structureSpecifiers(11)
@@ -81,9 +76,7 @@ MODULE m_judft_xmlOutput
       elementList = ''
       currentElementIndex = 0
       xmlOutputUnit = 53
-      CALL DATE_AND_TIME(date,time,zone)
-      WRITE(dateString,'(a4,a1,a2,a1,a2)') date(1:4),'/',date(5:6),'/',date(7:8)
-      WRITE(timeString,'(a2,a1,a2,a1,a2)') time(1:2),':',time(3:4),':',time(5:6)
+   
       IF (juDFT_was_argument("-info")) THEN
          OPEN (xmlOutputUnit,status='scratch')
       ELSE