Write out overall iteration number to out.xml

eigen/eigen.F90

@@ -43,6 +43,7 @@ CONTAINS
 #ifdef CPP_MPI
     USE m_mpimakegroups
 #endif
+    USE m_xmlOutput
 
     IMPLICIT NONE
     TYPE(t_results),INTENT(INOUT):: results
@@ -242,6 +243,8 @@ CONTAINS
 999 CONTINUE
     CALL loddop(stars,vacuum,atoms,sphhar, input,sym, nu, iter,vr,vpw,vz,vzxy)
     CLOSE(nu)
+    IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),(/it,iter/),&
+                                                    reshape((/19,13,5,5/),(/2,2/)))
 
     !
     ! some modifications for gw-calculations

io/xmlOutput.F90

@@ -24,7 +24,7 @@ MODULE m_xmlOutput
    PUBLIC openXMLElementFormPoly, openXMLElementPoly
    PUBLIC openXMLElementForm, openXMLElement
    PUBLIC openXMLElementNoAttributes, closeXMLElement
-   PUBLIC getXMLOutputUnitNumber
+   PUBLIC getXMLOutputUnitNumber, isCurrentXMLElement
 
    CONTAINS
 
@@ -486,4 +486,14 @@ MODULE m_xmlOutput
 
    END SUBROUTINE closeXMLElement
 
+   LOGICAL FUNCTION isCurrentXMLElement(elementName)
+
+      IMPLICIT NONE
+
+      CHARACTER(LEN=*), INTENT(IN) :: elementName
+
+      isCurrentXMLElement = (TRIM(ADJUSTL(elementList(currentElementIndex))).EQ.TRIM(ADJUSTL(elementName)))
+
+   END FUNCTION isCurrentXMLElement
+
 END MODULE m_xmlOutput

main/fleur.F90

@@ -245,7 +245,6 @@
           IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('scfLoop')
           DO 80 WHILE ( l_cont )
              it = it + 1
-             IF (mpi%irank.EQ.0) CALL openXMLElementPoly('iteration',(/'number'/),(/it/))
              !+t3e
              IF (input%alpha.LT.10.0) THEN
                 !
@@ -667,7 +666,9 @@
                 ENDIF
              ENDDO !qcount
              IF (stop80) THEN
-                IF (mpi%irank.EQ.0) CALL closeXMLElement('iteration')
+                IF ((mpi%irank.EQ.0).AND.(isCurrentXMLElement("iteration"))) THEN
+                   CALL closeXMLElement('iteration')
+                END IF
                 EXIT ! it
              ENDIF
 
@@ -861,7 +862,9 @@
        END IF
        CALL writeTimesXML()
        CALL resetIterationDependentTimers()
-       IF (mpi%irank.EQ.0) CALL closeXMLElement('iteration')
+       IF ((mpi%irank.EQ.0).AND.(isCurrentXMLElement("iteration"))) THEN
+          CALL closeXMLElement('iteration')
+       END IF
 80     CONTINUE
        IF (mpi%irank.EQ.0) CALL closeXMLElement('scfLoop')
        CALL juDFT_end("all done",mpi%irank)