optional MPI in init/stepf.F90

init/setup.f90

       MODULE m_setup
       USE m_juDFT
       CONTAINS
-        SUBROUTINE setup(atoms,kpts,DIMENSION,sphhar,&
+        SUBROUTINE setup(mpi,atoms,kpts,DIMENSION,sphhar,&
                   obsolete,sym,stars,oneD, input,noco,vacuum,cell,xcpot, sliceplot,enpara,l_opti)
           !
           !----------------------------------------
@@ -55,6 +55,7 @@
           IMPLICIT NONE
           !     ..
           !     .. Scalars Arguments ..
+          TYPE(t_mpi),INTENT(IN)         :: mpi
           TYPE(t_atoms),INTENT(INOUT)    :: atoms
           TYPE(t_kpts),INTENT(INOUT)     :: kpts
           TYPE(t_dimension),INTENT(INOUT):: DIMENSION
@@ -77,6 +78,7 @@
           INTEGER    :: ntp1,ii,i,j,n1,n2,na,np1,n
           INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
           !
+        IF ( mpi%irank == 0 ) THEN
           IF (sym%namgrp.EQ.'any ') THEN
              CALL rw_symfile('R',94,'sym.out',sym%nop,cell%bmat, sym%mrot,sym%tau,sym%nop,sym%nop2,sym%symor)
           ELSE
@@ -173,16 +175,18 @@
          
           CALL  prp_xcfft(stars,input, cell, xcpot)
           !
+        ENDIF ! (mpi%irank == 0)
           IF (.NOT.sliceplot%iplot) THEN
              !
-             CALL stepf(sym,stars,atoms,oneD, input,cell, vacuum)
+             CALL stepf(sym,stars,atoms,oneD, input,cell, vacuum,mpi)
              !
-             CALL convn(DIMENSION,atoms,stars)
-             !
-             !--->    set up electric field parameters (if needed) 
-             !
-             CALL efield(atoms, DIMENSION, stars, sym, vacuum, cell, input)
-
+             IF ( mpi%irank == 0 ) THEN
+                CALL convn(DIMENSION,atoms,stars)
+                !
+                !--->    set up electric field parameters (if needed) 
+                !
+                CALL efield(atoms, DIMENSION, stars, sym, vacuum, cell, input)
+             ENDIF
           ENDIF
 
         END SUBROUTINE setup

main/fleur_init.F90

@@ -315,11 +315,13 @@
                 IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
                      &    (input%lflip).OR.(obsolete%l_f2u).OR.(obsolete%l_u2f).OR.(input%l_bmt)) l_opti = .TRUE.
                 !
+             END IF ! mpi%irank.eq.0
                 CALL setup(&
-                     &     atoms,kpts,DIMENSION,sphhar,&
+                     &     mpi,atoms,kpts,DIMENSION,sphhar,&
                      &     obsolete,sym,stars,oneD,input,noco,&
                      &     vacuum,cell,xcpot,&
                      &     sliceplot,enpara,l_opti)
+             IF (mpi%irank.EQ.0) THEN
                 !
                 stars%ng3=stars%ng3 ; stars%ng2=stars%ng2 
                 !+t3e