Write out magnetic moments to out.xml

Also in this commit: small bug fixes for core states output and
introduction of valenceDensity hierarchy layer in out.xml.

cdn/cdnval.F90

@@ -88,6 +88,7 @@ CONTAINS
     USE m_mpi_col_den ! collect density data from parallel nodes
 #endif
     USE m_types
+    USE m_xmlOutput
     IMPLICIT NONE
     TYPE(t_results),INTENT(INOUT)   :: results
     TYPE(t_mpi),INTENT(IN)   :: mpi
@@ -325,8 +326,11 @@ CONTAINS
 
     ALLOCATE ( kveclo(atoms%nlotot) )
 
-    IF (mpi%irank==0) WRITE (6,FMT=8000) jspin
-    IF (mpi%irank==0) WRITE (16,FMT=8000) jspin
+    IF (mpi%irank==0) THEN
+       WRITE (6,FMT=8000) jspin
+       WRITE (16,FMT=8000) jspin
+       CALL openXMLElementPoly('valenceDensity',(/'spin'/),(/jspin/))
+    END IF
 8000 FORMAT (/,/,10x,'valence density: spin=',i2)
 
     CALL cdn_read0(&
@@ -971,6 +975,7 @@ enddo
                    ENDIF
                             !-for
                 ENDDO ! end of loop ispin = jsp_start,jsp_end
+       CALL closeXMLElement('valenceDensity')
              ENDIF ! end of (mpi%irank==0)
              !+t3e
              !Note: no deallocation anymore, we rely on Fortran08 :-)

core/cored.F90

@@ -230,12 +230,12 @@ CONTAINS
           fl = fj + (.5e0)*isign(1,kappa(korb))
           attributes = ''
           WRITE(attributes(1),'(i0)') nprnc(korb)
-          WRITE(attributes(2),'(i0)') fl
+          WRITE(attributes(2),'(i0)') NINT(fl)
           WRITE(attributes(3),'(f4.1)') fj
           WRITE(attributes(4),'(f20.10)') stateEnergies(korb)
           WRITE(attributes(5),'(f15.10)') weight
           CALL writeXMLElementForm('state',(/'n     ','l     ','j     ','energy','weight'/),&
-                                   attributes(1:5),reshape((/1,1,1,6,9,2,2,4,20,15/),(/5,2/)))
+                                   attributes(1:5),reshape((/1,1,1,6,6,2,2,4,20,15/),(/5,2/)))
        END DO
        CALL closeXMLElement('coreStates')
     ENDDO

main/cdngen.f90

@@ -32,6 +32,7 @@
       use m_coredr
       use m_m_perp
       USE m_types
+      USE m_xmlOutput
       IMPLICIT NONE
       TYPE(t_results),INTENT(INOUT):: results
       TYPE(t_mpi),INTENT(IN)       :: mpi
@@ -74,6 +75,7 @@
       COMPLEX,ALLOCATABLE :: vpw(:,:),vzxy(:,:,:,:)
       COMPLEX,ALLOCATABLE :: qpw(:,:),rhtxy(:,:,:,:)
       COMPLEX,ALLOCATABLE :: n_mmp(:,:,:,:)
+      CHARACTER(LEN=20)   :: attributes(4)
 !---> pk non-collinear
       REAL    rhoint,momint,alphdiff(atoms%ntypd)
       INTEGER igq2_fft(0:stars%kq1d*stars%kq2d-1)
@@ -351,17 +353,27 @@ enddo
             WRITE (6,FMT=8020)
             WRITE (16,FMT=8020)
             noco_new=noco
+            CALL openXMLElement('magneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
             DO  n = 1,atoms%ntype
                smom = chmom(n,1) - chmom(n,input%jspins)
                WRITE (6,FMT=8030) n,smom, (chmom(n,j),j=1,input%jspins)
                WRITE (16,FMT=8030) n,smom, (chmom(n,j),j=1,input%jspins)
+               attributes = ''
+               WRITE(attributes(1),'(i0)'), n
+               WRITE(attributes(2),'(f15.10)'), smom
+               WRITE(attributes(3),'(f15.10)'), chmom(n,1)
+               WRITE(attributes(4),'(f15.10)'), chmom(n,2)
+               CALL writeXMLElementFormPoly('magneticMoment',(/'atomType      ','moment        ','spinUpCharge  ',&
+                                                               'spinDownCharge'/),&
+                                            attributes,reshape((/8,6,12,14,6,15,15,15/),(/4,2/)))
                IF (noco%l_mperp) THEN
 !--->             calculate the perpendicular part of the local moment
 !--->             and relax the angle of the local moment or calculate
 !--->             the constraint B-field.
                   CALL m_perp(atoms,n,noco_new,vr(:,0,:,:),chmom,qa21,alphdiff)
                ENDIF
-            enddo
+            ENDDO
+            CALL closeXMLElement('magneticMomentsInMTSpheres')
 
 !--->       save the new nocoinp file if the dierctions of the local
 !--->       moments are relaxed or a constraint B-field is calculated.