now with files

force/fix_by_gaussian.F90

@@ -67,7 +67,7 @@ CONTAINS
        END DO
     END DO
     CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
-         den,noco%l_noco,mpi%isize==1,.FALSE.,force_fix=.TRUE.,fix=fix,fix_pw_only=.true.)
+         den,noco%l_noco,mpi%isize==1,l_par=.FALSE.,force_fix=.TRUE.,fix=fix,fix_pw_only=.true.)
   END SUBROUTINE fix_by_gaussian
 
   FUNCTION gaussian_r(r,alpha)

mix/kerker.F90

@@ -86,7 +86,7 @@ CONTAINS
        IF( input%jspins == 2 ) CALL resDen%ChargeAndMagnetisationToSpins()
        ! fix the preconditioned density
        CALL outDen%addPotDen( resDen, inDen )
-       CALL qfix(mpi,stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .FALSE.,.FALSE., .TRUE., fix )
+       CALL qfix(mpi,stars, atoms, sym, vacuum, sphhar, input, cell, oneD, outDen, noco%l_noco, .FALSE., l_par=.FALSE., force_fix=.TRUE., fix=fix )
        CALL resDen%subPotDen( outDen, inDen )
     END IF MPI0_c
     CALL precon_v%from_density(resden)

optional/stden.f90

@@ -202,7 +202,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,vacuum,&
    IF (mpi%irank == 0) THEN
 
       ! Check the normalization of total density
-      CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,.FALSE.,.true.,fix)
+      CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,den,.FALSE.,.FALSE.,l_par=.FALSE.,force_fix=.TRUE.,fix=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

@@ -450,7 +450,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
       CALL cdncore(mpi,fi%oned,fi%input,fi%vacuum,fi%noco,nococonv,fi%sym,&
                    stars,fi%cell,sphhar,fi%atoms,vTot,overallDen,moments,results)
       IF (mpi%irank.EQ.0) THEN
-         CALL qfix(mpi,stars,fi%atoms,fi%sym,fi%vacuum,sphhar,fi%input,fi%cell,fi%oned,overallDen,fi%noco%l_noco,.TRUE.,.FALSE.,.true.,fix)
+         CALL qfix(mpi,stars,fi%atoms,fi%sym,fi%vacuum,sphhar,fi%input,fi%cell,fi%oned,overallDen,&
+                   fi%noco%l_noco,.TRUE.,l_par=.FALSE.,force_fix=.TRUE.,fix=fix)
       END IF
 #ifdef CPP_MPI
       CALL mpi_bc_potden(mpi,stars,sphhar,fi%atoms,fi%input,fi%vacuum,fi%oned,fi%noco,overallDen)