Quick fix for the relaxation of the noco alpha and beta angles.

...the usage has to be changed at some point. At the moment a
nocoinp file is generated. The noco input from that file overwrites
the noco input in inp.xml

cdn/genNewNocoInp.f90

@@ -34,7 +34,7 @@ SUBROUTINE genNewNocoInp(input,atoms,noco,noco_new)
          alphdiff = 2.0*pi_const*(noco%qss(1)*atoms%taual(1,iAtom) + &
                                   noco%qss(2)*atoms%taual(2,iAtom) + &
                                   noco%qss(3)*atoms%taual(3,iAtom) )
-         noco_new%alph(iType) = noco%alph(iType) - alphdiff
+         noco_new%alph(iType) = noco_new%alph(iType) - alphdiff
          DO WHILE (noco_new%alph(iType) > +pi_const)
             noco_new%alph(iType)= noco_new%alph(iType) - 2.0*pi_const
          END DO
@@ -42,7 +42,7 @@ SUBROUTINE genNewNocoInp(input,atoms,noco,noco_new)
             noco_new%alph(iType)= noco_new%alph(iType) + 2.0*pi_const
          END DO
       ELSE
-         noco_new%alph(iType) = noco%alph(iType)
+         noco_new%alph(iType) = noco_new%alph(iType)
       END IF
       iatom= iatom + atoms%neq(iType)
    END DO

main/cdngen.F90

@@ -44,6 +44,10 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
 
    IMPLICIT NONE
 
+#ifdef CPP_MPI
+   INCLUDE 'mpif.h'
+#endif
+
    ! Type instance arguments
    TYPE(t_results),INTENT(INOUT)    :: results
    TYPE(t_mpi),INTENT(IN)           :: mpi
@@ -54,7 +58,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    TYPE(t_sliceplot),INTENT(IN)     :: sliceplot
    TYPE(t_input),INTENT(IN)         :: input
    TYPE(t_vacuum),INTENT(IN)        :: vacuum
-   TYPE(t_noco),INTENT(IN)          :: noco
+   TYPE(t_noco),INTENT(INOUT)       :: noco
    TYPE(t_sym),INTENT(IN)           :: sym
    TYPE(t_stars),INTENT(IN)         :: stars
    TYPE(t_cell),INTENT(IN)          :: cell
@@ -81,7 +85,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
 
    !Local Scalars
    REAL                  :: fix, qtot, dummy,eFermiPrev
-   INTEGER               :: jspin, jspmax
+   INTEGER               :: jspin, jspmax, ierr
 #ifdef CPP_HDF
    INTEGER(HID_T)        :: banddosFile_id
 #endif
@@ -161,6 +165,8 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
          !Calculate and write out spin densities at the nucleus and magnetic moments in the spheres
          CALL magMoms(dimension,input,atoms,noco_new,vTot,moments)
 
+         noco = noco_new
+
          !Generate and save the new nocoinp file if the directions of the local
          !moments are relaxed or a constraint B-field is calculated.
          IF (ANY(noco%l_relax(:atoms%ntype)).OR.noco%l_constr) THEN
@@ -168,10 +174,23 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
          END IF
 
          IF (noco%l_soc) CALL orbMagMoms(input,atoms,noco,moments%clmom)
+         
       END IF
    END IF ! mpi%irank.EQ.0
 
 #ifdef CPP_MPI
+   CALL MPI_BCAST(noco%l_ss,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%l_mperp,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%l_constr,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%mix_b,1,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
+
+   CALL MPI_BCAST(noco%alphInit,atoms%ntype,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%alph,atoms%ntype,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%beta,atoms%ntype,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%b_con,atoms%ntype*2,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%l_relax,atoms%ntype,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(noco%qss,3,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
+
    CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,outDen)
 #endif