Calculate sphere integral in vmts only for mpi rank 0

main/fleur_init.F90

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

mpi/mpi_bc_potden.F90

@@ -27,6 +27,7 @@ CONTAINS
    LOGICAL :: l_nocoAlloc, l_denMatAlloc, l_vaczAlloc, l_pw_wAlloc
 
    CALL MPI_BCAST(potden%iter,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(potden%potdenType,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
 
    l_nocoAlloc = .FALSE.
    l_denMatAlloc = .FALSE.
@@ -51,7 +52,7 @@ CONTAINS
    CALL MPI_BCAST(potden%pw,n,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)
 
    n = atoms%jmtd * (sphhar%nlhd+1) * atoms%ntype * input%jspins
-   CALL MPI_BCAST(potden%mt,n,MPI_DOUBLE,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(potden%mt,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
 
    IF (l_pw_wAlloc) THEN
       n = stars%ng3 * SIZE(potden%pw_w,2)
@@ -60,7 +61,7 @@ CONTAINS
 
    IF (l_vaczAlloc) THEN
       n = vacuum%nmzd * 2 * SIZE(potden%vacz,3)
-      CALL MPI_BCAST(potden%vacz,n,MPI_DOUBLE,0,mpi%mpi_comm,ierr)
+      CALL MPI_BCAST(potden%vacz,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
 
       n = vacuum%nmzxyd * (stars%ng2-1) * 2 * SIZE(potden%vacxy,4)
       CALL MPI_BCAST(potden%vacxy,n,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)

mpi/mpi_reduce_potden.F90

@@ -45,7 +45,7 @@ CONTAINS
     ! reduce mt
     n = atoms%jmtd * ( sphhar%nlhd + 1 ) * atoms%ntype * input%jspins
     allocate( r_b(n) )
-    call MPI_REDUCE( potden%mt, r_b, n, MPI_DOUBLE, MPI_SUM, 0, mpi%mpi_comm, ierr )
+    call MPI_REDUCE( potden%mt, r_b, n, MPI_DOUBLE_PRECISION, MPI_SUM, 0, mpi%mpi_comm, ierr )
     if( mpi%irank == 0 ) call CPP_BLAS_scopy( n, r_b, 1, potden%mt, 1 )
     deallocate( r_b )
 
@@ -62,7 +62,7 @@ CONTAINS
     if( allocated( potden%vacz ) ) then
       n = vacuum%nmzd * 2 * size( potden%vacz, 3 )
       allocate( r_b(n) )
-      call MPI_REDUCE( potden%vacz, r_b, n, MPI_DOUBLE, MPI_SUM, 0, mpi%mpi_comm, ierr )
+      call MPI_REDUCE( potden%vacz, r_b, n, MPI_DOUBLE_PRECISION, MPI_SUM, 0, mpi%mpi_comm, ierr )
       if( mpi%irank == 0 ) call CPP_BLAS_scopy( n, r_b, 1, potden%vacz, 1 )
       deallocate( r_b )
     end if

tests/Testing/Temporary/CTestCostData.txt

----

tests/Testing/Temporary/LastTest.log

-Start testing: Jun 08 16:47 CEST
-----------------------------------------------------------
-End testing: Jun 08 16:47 CEST

vgen/psqpw.F90

@@ -98,6 +98,7 @@ contains
     end do
 
     ! q=0 term: see (A12) (Coulomb case) or (A13) (Yukawa case)
+    if( mpi%irank == 0 ) then
     s = 0.
     do n = 1, atoms%ntype
       if ( potdenType /= POTDEN_TYPE_POTYUK ) then
@@ -106,7 +107,7 @@ contains
         s = s + atoms%neq(n) * real( qlm(0,0,n) ) * g0(n)
       end if
     end do
-    if ( mpi%irank == 0 ) then
+    !if( mpi%irank == 0 ) then
       psq(1) = qpw(1) + ( sfp_const / cell%omtil ) * s
     end if
 

vgen/vmts.F90

@@ -142,6 +142,7 @@ contains
     ! SPHERE INTERIOR CONTRIBUTION to the coefficients calculated from the 
     ! values of the sphere Coulomb/Yukawa potential on the sphere boundary
 
+    if( mpi%irank == 0 ) then
     if ( potdenType == POTDEN_TYPE_POTYUK ) then
       allocate( il(0:atoms%lmaxd, 1:atoms%jmtd), kl(0:atoms%lmaxd, 1:atoms%jmtd) )
     end if
@@ -189,6 +190,8 @@ contains
       end do
     end if
 
+    end if
+
   end subroutine vmts
 
 end module m_vmts