Write out valence and all electron charges to out.xml

Note: The output for valenceDensity, valenceCharges, and allElectronCharges is
      preliminary. It does not look nice in out.xml. The date should be
      collected in the routines to enable a nicer output at a different place.

cdn/cdntot.f90

@@ -15,7 +15,8 @@
       USE m_qsf
       USE m_pwint
       USE m_types
-      use m_juDFT
+      USE m_juDFT
+      USE m_xmlOutput
       IMPLICIT NONE
 !     ..
 !     .. Scalar Arguments ..
@@ -43,15 +44,22 @@
 !     ..
 !     .. Local Arrays ..
       REAL qmt(atoms%ntypd),qvac(2),q2(vacuum%nmz),rht1(vacuum%nmzd,2,input%jspins)
+      INTEGER, ALLOCATABLE :: lengths(:,:)
+      CHARACTER(LEN=20) :: attributes(6), names(6)
 !     ..
 !     .. Intrinsic Functions ..
       INTRINSIC real
 !     ..
 !
+      IF (input%film) THEN
+         ALLOCATE(lengths(4+vacuum%nvac,2))
+      ELSE
+         ALLOCATE(lengths(4,2))
+      END IF
       CALL timestart("cdntot")
       qtot = 0.e0
       qistot = 0.e0
-      DO 40 jspin = 1,input%jspins
+      DO jspin = 1,input%jspins
          q = 0.e0
 !     -----mt charge
          CALL timestart("MT")
@@ -105,10 +113,28 @@
          IF (input%film) WRITE (6,FMT=8010) (i,qvac(i),i=1,vacuum%nvac)
          WRITE (16,FMT=8000) jspin,q,qis, (qmt(n),n=1,atoms%ntype)
          IF (input%film) WRITE (16,FMT=8010) (i,qvac(i),i=1,vacuum%nvac)
+         names(1) = 'spin'         ; WRITE(attributes(1),'(i0)') jspin                       ; lengths(1,1)=4  ; lengths(1,2)=1
+         names(2) = 'total'        ; WRITE(attributes(2),'(f17.10)') q                       ; lengths(2,1)=5  ; lengths(2,2)=17
+         names(3) = 'interstitial' ; WRITE(attributes(3),'(f17.10)') qis                     ; lengths(3,1)=12 ; lengths(3,2)=17
+         names(4) = 'mtSpheres'    ; WRITE(attributes(4),'(f17.10)') SUM(qmt(1:atoms%ntype)) ; lengths(4,1)=9  ; lengths(4,2)=17
+         IF(input%film) THEN
+            DO i = 1, vacuum%nvac
+               WRITE(names(4+i),'(a6,i0)') 'vacuum', i
+               WRITE(attributes(4+i),'(f17.10)') qvac(i)
+               lengths(4+i,1)=7
+               lengths(4+i,2)=17
+            END DO
+            CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4+vacuum%nvac),&
+                                         attributes(1:4+vacuum%nvac),lengths)
+         ELSE
+            CALL writeXMLElementFormPoly('spinDependentCharge',names(1:4),attributes(1:4),lengths)
+         END IF
          qtot = qtot + q
-   40 CONTINUE
+      END DO ! loop over spins
+      DEALLOCATE (lengths)
       WRITE (6,FMT=8020) qtot
       WRITE (16,FMT=8020) qtot
+      CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/)))
  8000 FORMAT (/,10x,'total charge for spin',i3,'=',f12.6,/,10x,&
      &       'interst. charge =   ',f12.6,/,&
      &       (10x,'mt charge=          ',4f12.6,/))

main/cdngen.f90

@@ -160,18 +160,16 @@
 !
          jspmax = input%jspins
          IF (noco%l_mperp) jspmax = 1
-         DO  jspin = 1,jspmax
-           CALL timestart("cdngen: cdnval")
-
-        CALL cdnval(eig_id,&
-             mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars, vacuum,dimension,&
-             sphhar, sym,obsolete, igq_fft, vr,vz(:,:,jspin), oneD,&
-             n_mmp(-3:,-3:,:,jspin),results, qpw,rhtxy,rho,rht,cdom,cdomvz,cdomvxy,qa21, chmom,clmom)
-        CALL timestop("cdngen: cdnval")
-        
+         DO jspin = 1,jspmax
+            CALL timestart("cdngen: cdnval")
 
+            CALL cdnval(eig_id,&
+                        mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars, vacuum,dimension,&
+                        sphhar, sym,obsolete, igq_fft, vr,vz(:,:,jspin), oneD,&
+                        n_mmp(-3:,-3:,:,jspin),results, qpw,rhtxy,rho,rht,cdom,cdomvz,cdomvxy,qa21, chmom,clmom)
+            CALL timestop("cdngen: cdnval")
 !-fo
-      enddo
+         END DO
 !-lda+U
       IF ( (atoms%n_u.GT.0).and. (mpi%irank.EQ.0)) CALL u_mix(atoms,input%jspins,n_mmp)
       DEALLOCATE (  n_mmp )
@@ -179,9 +177,11 @@
 !+t3e
       IF (mpi%irank.EQ.0) THEN
 !-t3e
-      IF (l_enpara) CLOSE (40)
+         IF (l_enpara) CLOSE (40)
 
-      CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy)
+         CALL openXMLElementNoAttributes('valenceCharges')
+         CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy)
+         CALL closeXMLElement('valenceCharges')
 !
 !---> changes
 !
@@ -313,7 +313,9 @@ enddo
       IF (mpi%irank.EQ.0) THEN
 !     block 2 unnecessary for slicing: begin
       IF (.NOT.sliceplot%slice) THEN
+         CALL openXMLElement('allElectronCharges',(/'comment'/),(/'inQFix'/))
          CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht, fix)
+         CALL closeXMLElement('allElectronCharges')
 !---> pk non-collinear
          IF (noco%l_noco) THEN
             !--->    fix also the off-diagonal part of the density matrix