Fix mix and broadcast parameter

main/fleur.F90

@@ -112,7 +112,7 @@ CONTAINS
 #endif
 
     mpi%mpi_comm = mpi_comm
- 
+
     CALL timestart("Initialization")
     CALL fleur_init(mpi,input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
          sliceplot,banddos,obsolete,enpara,xcpot,results,kpts,hybrid,&
@@ -241,7 +241,6 @@ CONTAINS
 
 
 
-
 #ifdef CPP_MPI
        CALL MPI_BARRIER(mpi%mpi_comm,ierr)
 #endif
@@ -250,7 +249,6 @@ CONTAINS
 
        forcetheoloop:DO WHILE(forcetheo%next_job(it==input%itmax,noco))
 
-
           CALL timestart("generation of hamiltonian and diagonalization (total)")
           CALL timestart("eigen")
           vTemp = vTot
@@ -299,6 +297,7 @@ CONTAINS
           IF ( (mpi%irank.EQ.0)) THEN
              CALL timestart("determination of fermi energy")
 
+             write(657,*) 'before fermie'
              IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) THEN
                 input%zelec = input%zelec*2
                 CALL fermie(eig_id,mpi,kpts,obsolete,&
@@ -311,6 +310,7 @@ CONTAINS
                      input,noco,enpara%epara_min,cell,results)
              ENDIF
              CALL timestop("determination of fermi energy")
+             write(657,*) 'after fermie'
 !!$             
 !!$          !+Wannier
 !!$          IF(wann%l_bs_comf)THEN
@@ -365,9 +365,11 @@ CONTAINS
                enpara,cell,noco,vTot,results,oneD,coreSpecInput,&
                archiveType,outDen)
 
+       write(657,*) 'before rdmft'
           IF (.FALSE.) CALL rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,dimension,&
                                   sphhar,sym,field,vTot,oneD,noco,results)
 
+       write(657,*) 'after rdmft'
           IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) DIMENSION%neigd=DIMENSION%neigd/2
           !+t3e
 #ifdef CPP_MPI
@@ -419,6 +421,7 @@ CONTAINS
        CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)
        field2 = field
        !          ----> mix input and output densities
+       write(657,*) 'before mix'
        CALL timestart("mixing")
        CALL mix( field2, xcpot, dimension, obsolete, sliceplot, mpi, &
                  stars, atoms, sphhar, vacuum, input, sym, cell, noco, &

main/fleur_init.F90

@@ -250,6 +250,7 @@
           CALL MPI_BCAST(input%jspins,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
           CALL MPI_BCAST(atoms%n_u,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
           CALL MPI_BCAST(atoms%lmaxd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+          call MPI_BCAST( input%preconditioning_param, 1, MPI_DOUBLE, 0, mpi%mpi_comm, ierr )
 #endif
           CALL ylmnorm_init(atoms%lmaxd)
           !

main/mix.F90

@@ -36,6 +36,9 @@ contains
     use m_xmlOutput
     use m_umix
     use m_vgen_coulomb
+#ifdef CPP_MPI
+    use m_mpi_bc_potden
+#endif
     implicit none
 
     type(t_oneD),      intent(in)    :: oneD
@@ -172,24 +175,27 @@ contains
     if( input%preconditioning_param /= 0 ) then
       call resDen%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 1001 )
       call vYukawa%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 4 )
-      if( mpi%irank == 0 ) then 
+      MPI0_b: if( mpi%irank == 0 ) then 
         call resDen%Residual( outDen, inDen )
         if( input%jspins == 2 ) call resDen%SpinsToChargeAndMagnetisation()
-      end if
+      end if MPI0_b
+#ifdef CPP_MPI
+      call mpi_bc_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, resDen )
+#endif
       call vgen_coulomb( 1, mpi, dimension, oneD, input, field, vacuum, sym, stars, cell, &
                          sphhar, atoms, resDen, vYukawa )
-      resDen%pw(1:stars%ng3,1) = resDen%pw(1:stars%ng3,1) - input%preconditioning_param ** 2 / fpi_const * vYukawa%pw(1:stars%ng3,1)
-      do n = 1, atoms%ntype
-        do lh = 0, sphhar%nlhd
-          resDen%mt(1:atoms%jri(n),lh,n,1) = resDen%mt(1:atoms%jri(n),lh,n,1) &
-                  - input%preconditioning_param ** 2 / fpi_const &
-                  * vYukawa%mt(1:atoms%jri(n),lh,n,1) * atoms%rmsh(1:atoms%jri(n),n) ** 2
-        end do
-      end do
-      if( input%jspins == 2 ) call resDen%ChargeAndMagnetisationToSpins()
     end if
-    MPI0_b: if( mpi%irank == 0 ) then
+    MPI0_c: if( mpi%irank == 0 ) then
       if( input%preconditioning_param /= 0 ) then
+        resDen%pw(1:stars%ng3,1) = resDen%pw(1:stars%ng3,1) - input%preconditioning_param ** 2 / fpi_const * vYukawa%pw(1:stars%ng3,1)
+        do n = 1, atoms%ntype
+          do lh = 0, sphhar%nlhd
+            resDen%mt(1:atoms%jri(n),lh,n,1) = resDen%mt(1:atoms%jri(n),lh,n,1) &
+                    - input%preconditioning_param ** 2 / fpi_const &
+                    * vYukawa%mt(1:atoms%jri(n),lh,n,1) * atoms%rmsh(1:atoms%jri(n),n) ** 2
+          end do
+        end do
+        if( input%jspins == 2 ) call resDen%ChargeAndMagnetisationToSpins()
         call brysh1( input, stars, atoms, sphhar, noco, vacuum, sym, oneD, &
                      intfac, vacfac, resDen, nmap, nmaph, mapmt, mapvac, mapvac2, fsm )
       end if
@@ -320,7 +326,7 @@ contains
       8020 FORMAT (4d25.14)
       8030 FORMAT (10i10)
 
-    end if MPI0_b
+    end if MPI0_c
 
   end subroutine mix
 

main/vgen.F90

@@ -59,7 +59,6 @@ CONTAINS
     if (mpi%irank==0) WRITE (6,FMT=8000)
 8000 FORMAT (/,/,t10,' p o t e n t i a l   g e n e r a t o r',/)
 
-    
     CALL vTot%resetPotDen()
     CALL vCoul%resetPotDen()
     CALL vx%resetPotDen()
@@ -70,7 +69,7 @@ CONTAINS
 
     !sum up both spins in den into workden
     CALL den%sum_both_spin( workden )
-    
+   
     CALL vgen_coulomb( 1, mpi, DIMENSION, oneD, input, field, vacuum, sym, stars, cell, &
          sphhar, atoms, workden, vCoul, results )