Remove some charge output from out.xml

cdn/cdntot.f90

@@ -7,7 +7,7 @@
       SUBROUTINE cdntot(&
      &                  stars,atoms,sym,&
      &                  vacuum,input,cell,oneD,&
-     &                  qpw,rho,rht,&
+     &                  qpw,rho,rht,l_printData,&
      &                  qtot,qistot)
 
       USE m_intgr, ONLY : intgr3
@@ -27,6 +27,7 @@
       TYPE(t_input),INTENT(IN) :: input
       TYPE(t_oneD),INTENT(IN)  :: oneD
       TYPE(t_cell),INTENT(IN)  :: cell
+      LOGICAL,INTENT(IN)       :: l_printData
       REAL,    INTENT (OUT):: qtot,qistot
 !     ..
 !     .. Array Arguments ..
@@ -117,24 +118,28 @@
          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)
+         IF(l_printData) THEN
+            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
          END IF
          qtot = qtot + q
       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/)))
+      IF(l_printData) THEN
+         CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/)))
+      END IF
  8000 FORMAT (/,10x,'total charge for spin',i3,'=',f12.6,/,10x,&
      &       'interst. charge =   ',f12.6,/,&
      &       (10x,'mt charge=          ',4f12.6,/))

global/qfix.f90

@@ -7,7 +7,7 @@
       SUBROUTINE qfix(&
      &                stars,atoms,sym,vacuum,&
      &                sphhar,input,cell,oneD,&
-     &                qpw,rhtxy,rho,rht,&
+     &                qpw,rhtxy,rho,rht,l_printData,&
      &                fix)
 
       USE m_types
@@ -23,6 +23,7 @@
       TYPE(t_input),INTENT(IN) :: input
       TYPE(t_oneD),INTENT(IN)  :: oneD
       TYPE(t_cell),INTENT(IN)  :: cell
+      LOGICAL,INTENT(IN)       :: l_printData
       REAL,    INTENT (OUT) :: fix
 !-odim
 !+odim
@@ -41,7 +42,7 @@
       CALL cdntot(&
      &            stars,atoms,sym,&
      &            vacuum,input,cell,oneD,&
-     &            qpw,rho,rht,&
+     &            qpw,rho,rht,.FALSE.,&
      &            qtot,qis)
       zc = 0.
       DO 10 n = 1,atoms%ntype
@@ -99,7 +100,7 @@
          CALL cdntot(&
      &               stars,atoms,sym,&
      &               vacuum,input,cell,oneD,&
-     &               qpw,rho,rht,&
+     &               qpw,rho,rht,l_printData,&
      &               qtot,qis)
 !+roa 
       ELSE
@@ -113,7 +114,7 @@
          CALL cdntot(&
      &               stars,atoms,sym,&
      &               vacuum,input,cell,oneD,&
-     &               qpw,rho,rht,&
+     &               qpw,rho,rht,l_printData,&
      &               qtot,qis)
 
       ENDIF

main/cdngen.f90

@@ -181,7 +181,7 @@
 !-t3e
          IF (l_enpara) CLOSE (40)
 
-         CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy)
+         CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht,.TRUE., qtot,dummy)
          CALL closeXMLElement('valenceDensity')
 !
 !---> changes
@@ -314,8 +314,8 @@ 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 openXMLElementNoAttributes('allElectronCharges')
+         CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht,.TRUE., fix)
          CALL closeXMLElement('allElectronCharges')
 !---> pk non-collinear
          IF (noco%l_noco) THEN

main/mix.F90

@@ -360,7 +360,7 @@ CONTAINS
     !
     !     ---> fix the new density
     CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,&
-                   qpw,rhtxy,rho,rht, fix)
+                   qpw,rhtxy,rho,rht,.FALSE., fix)
 
     iter = iter + 1
     IF (noco%l_noco) THEN

main/vgen.F90

@@ -196,7 +196,7 @@ CONTAINS
 
        IF (.NOT.l_xyav) THEN
           CALL timestart("Qfix")
-          CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht, fix)
+          CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht,.FALSE., fix)
           CALL timestop("Qfix")
        ENDIF
        IF (input%total.OR.reap) REWIND nt

optional/pldngen.f90

@@ -148,7 +148,7 @@
              CALL qfix(&
                   &          stars,atoms,sym,vacuum,&
                   &          sphhar,input,cell,oneD,&
-                  &          qpw,rhtxy,rho,rht,&
+                  &          qpw,rhtxy,rho,rht,.FALSE.,&
                   &          fix)
           ENDIF
 

optional/stden.f90

@@ -236,7 +236,7 @@
              CALL qfix(&
                   &          stars,atoms,sym,vacuum,&
                   &          sphhar,input,cell,oneD,&
-                  &          qpw,rhtxy,rho,rht,&
+                  &          qpw,rhtxy,rho,rht,.FALSE.,&
                   &          fix)
              !
              ! Write superposed density onto density file

vgen/rhodirgen.f90

@@ -141,7 +141,7 @@ CONTAINS
     CALL qfix(&
          &          stars,atoms,sym,vacuum,&
          &          sphhar,input,cell,oneD,&
-         &          qpw,rhtxy,rho,rht,&
+         &          qpw,rhtxy,rho,rht,.FALSE.,&
          &          fix)
 
     !---> fouriertransform the diagonal part of the density matrix