The mpi variable added in the cdntot subroutine

cdn/cdntot.f90

@@ -4,7 +4,7 @@ MODULE m_cdntot
 !     vacuum, and mt regions      c.l.fu
 !     ********************************************************
 CONTAINS
-   SUBROUTINE cdntot(stars,atoms,sym,vacuum,input,cell,oneD,&
+   SUBROUTINE cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,&
                      den,l_printData,qtot,qistot)
 
       USE m_intgr, ONLY : intgr3
@@ -18,6 +18,7 @@ CONTAINS
       IMPLICIT NONE
 
 !     .. Scalar Arguments ..
+      TYPE(t_mpi),INTENT(IN)    :: mpi
       TYPE(t_stars),INTENT(IN)  :: stars
       TYPE(t_atoms),INTENT(IN)  :: atoms
       TYPE(t_sym),INTENT(IN)    :: sym

global/qfix.f90

@@ -11,7 +11,7 @@ MODULE m_qfix
   ! qfix file no longer supported!
 
 CONTAINS
-  SUBROUTINE qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
+  SUBROUTINE qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
                   den,l_noco,l_printData,force_fix,fix)
 
     USE m_types
@@ -20,6 +20,7 @@ CONTAINS
     IMPLICIT NONE
 
     !     .. Scalar Arguments ..
+    TYPE(t_mpi),INTENT(IN)       :: mpi
     TYPE(t_stars),INTENT(IN)     :: stars
     TYPE(t_atoms),INTENT(IN)     :: atoms
     TYPE(t_sym),INTENT(IN)       :: sym
@@ -51,7 +52,7 @@ CONTAINS
     ! qfix==0 means no qfix was given in inp.xml. 
     ! In this case do nothing except when forced to fix!
     
-    CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,den,.TRUE.,qtot,qis)
+    CALL cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,den,.TRUE.,qtot,qis)
 
     !The total nucleii charge
     zc=SUM(atoms%neq(:)*atoms%zatom(:))
@@ -92,7 +93,7 @@ CONTAINS
     IF (ABS(fix-1.0)<1.E-6) RETURN !no second calculation of cdntot as nothing was fixed
 
     CALL openXMLElementNoAttributes('fixedCharges')
-    CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,den,l_printData,qtot,qis)
+    CALL cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,den,l_printData,qtot,qis)
     CALL closeXMLElement('fixedCharges')
 
     IF (fix>1.1) CALL juDFT_WARN("You lost too much charge")

main/cdngen.F90

@@ -137,7 +137,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    IF (vacuum%nstm.EQ.3) CALL juDFT_end("VACWAVE OK",mpi%irank)
 
    IF (mpi%irank.EQ.0) THEN
-      CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,outDen,.TRUE.,qtot,dummy)
+      CALL cdntot(mpi,stars,atoms,sym,vacuum,input,cell,oneD,outDen,.TRUE.,qtot,dummy)
       CALL closeXMLElement('valenceDensity')
    END IF ! mpi%irank = 0
 
@@ -158,7 +158,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
 
    IF (mpi%irank.EQ.0) THEN
       CALL openXMLElementNoAttributes('allElectronCharges')
-      CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,outDen,noco%l_noco,.TRUE.,.true.,fix)
+      CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,outDen,noco%l_noco,.TRUE.,.true.,fix)
       CALL closeXMLElement('allElectronCharges')
 
       IF (input%jspins.EQ.2) THEN

main/fleur.F90

@@ -148,7 +148,7 @@ CONTAINS
        CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
                         0,results%ef,l_qfix,inDen)
        CALL timestart("Qfix")
-       CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false.,fix)
+       CALL qfix(mpi,stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false.,fix)
        CALL timestop("Qfix")
        CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
                          0,-1.0,results%ef,.FALSE.,inDen)

main/mix.F90

@@ -265,7 +265,7 @@ contains
         if( input%jspins == 2 ) call resDen%ChargeAndMagnetisationToSpins()
         ! fix the preconditioned density
         call outDen%addPotDen( resDen, inDen )
-        call qfix( stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .false., .true., fix )
+        call qfix(mpi,stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .false., .true., fix )
         call resDen%subPotDen( outDen, inDen )
         call brysh1( input, stars, atoms, sphhar, noco, vacuum, sym, oneD, &
                      intfac, vacfac, resDen, nmap, nmaph, mapmt, mapvac, mapvac2, fsm )
@@ -297,7 +297,7 @@ contains
       DEALLOCATE (sm,fsm)
 
       !fix charge of the new density
-      CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false., fix)
+      CALL qfix(mpi,stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false., fix)
 
       IF(atoms%n_u.NE.n_u_keep) THEN
          inDen%mmpMat = n_mmpTemp

main/optional.F90

@@ -96,7 +96,7 @@ CONTAINS
 
     IF (sliceplot%iplot .AND. (mpi%irank==0) ) THEN
        IF (noco%l_noco) THEN
-          CALL pldngen(sym,stars,atoms,sphhar,vacuum,&
+          CALL pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
                cell,input,noco,oneD,sliceplot)
        ENDIF
     ENDIF

optional/pldngen.f90

@@ -24,7 +24,7 @@ MODULE m_pldngen
 
 CONTAINS
 
-SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
+SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
                    cell,input,noco,oneD,sliceplot)
 
           !******** ABBREVIATIONS ***********************************************
@@ -52,6 +52,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
 
    IMPLICIT NONE
 
+   TYPE(t_mpi),INTENT(IN)    :: mpi
    TYPE(t_sym),INTENT(IN)    :: sym
    TYPE(t_stars),INTENT(IN)  :: stars
    TYPE(t_vacuum),INTENT(IN) :: vacuum
@@ -153,7 +154,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
          den%vacz(:,:,4) = AIMAG(cdomvz(:,:))
          den%vacxy(:,:,:,3) = cdomvxy
       END IF
-      CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,noco%l_noco,.FALSE.,.true.,fix)
+      CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,noco%l_noco,.FALSE.,.true.,fix)
       rho(:,0:,1:,:input%jspins) = den%mt(:,0:,1:,:input%jspins)
       qpw(1:,:input%jspins) = den%pw(1:,:input%jspins)
       rht(1:,1:,:input%jspins) = den%vacz(1:,1:,:input%jspins)

optional/stden.f90

@@ -198,7 +198,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
    IF (mpi%irank == 0) THEN
 
       ! Check the normalization of total density
-      CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,.true.,fix)
+      CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,.true.,fix)
       z=SUM(atoms%neq(:)*atoms%zatom(:))
       IF (ABS(fix*z-z)>0.5) THEN
          CALL judft_warn("Starting density not charge neutral",hint= &

rdmft/rdmft.F90

@@ -156,7 +156,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
       CALL cdncore(mpi,dimension,oneD,input,vacuum,noco,sym,&
                    stars,cell,sphhar,atoms,vTot,overallDen,moments,results)
       IF (mpi%irank.EQ.0) THEN
-         CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,overallDen,noco%l_noco,.TRUE.,.true.,fix)
+         CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,overallDen,noco%l_noco,.TRUE.,.true.,fix)
       END IF
 #ifdef CPP_MPI
       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,overallDen)