Commit 5589f8b8 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfixes for MPI part

parent b9c27918
......@@ -137,9 +137,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
ALLOCATE(kpts%ntetra(4,kpts%ntet))
ALLOCATE(kpts%voltet(kpts%ntet))
ALLOCATE(enpara%lchg_v(2,input%jspins),enpara%skiplo(atoms%ntype,input%jspins))
ALLOCATE(enpara%enmix(input%jspins))
ALLOCATE(sym%mrot(3,3,sym%nop),sym%tau(3,sym%nop))
ALLOCATE(sym%invarop(atoms%nat,sym%nop),sym%invarind(atoms%nat))
ALLOCATE(sym%multab(sym%nop,sym%nop),sym%invtab(sym%nop))
......@@ -147,10 +145,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
ALLOCATE(atoms%llo(atoms%nlod,atoms%ntype))
ALLOCATE(atoms%ulo_der(atoms%nlod,atoms%ntype))
ALLOCATE(enpara%ello0(atoms%nlod,atoms%ntype,input%jspins))
ALLOCATE(enpara%llochg(atoms%nlod,atoms%ntype,input%jspins))
ALLOCATE(enpara%el0(0:atoms%lmaxd,atoms%ntype,input%jspins))
ALLOCATE(enpara%lchange(0:atoms%lmaxd,atoms%ntype,input%jspins))
ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this?
ALLOCATE(atoms%lo1l(0:atoms%llod,atoms%ntype))
ALLOCATE(atoms%nlol(0:atoms%llod,atoms%ntype))
......
......@@ -278,7 +278,6 @@
ALLOCATE ( oneD%igfft1(0:oneD%odd%nn2d-1,2),oneD%pgfft1(0:oneD%odd%nn2d-1) )
stars%sk2(:) = 0.0 ; stars%phi2(:) = 0.0
!-odim
! HF/hybrid functionals/EXX
ALLOCATE ( hybrid%nindx(0:atoms%lmaxd,atoms%ntype) )
......@@ -406,7 +405,8 @@
END IF ! end of else branch of "IF (input%l_inpXML) THEN"
!
!-odim
IF (.NOT.mpi%irank==0) CALL enpara%init(atoms,dimension%jspd)
!-odim
oneD%odd%nq2 = oneD%odd%n2d
oneD%odd%kimax2 = oneD%odd%nq2 - 1
oneD%odd%nat = atoms%nat
......
......@@ -172,6 +172,10 @@ CONTAINS
CALL MPI_BCAST(enpara%el0,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
n = atoms%nlod*atoms%ntype*dimension%jspd
CALL MPI_BCAST(enpara%ello0,n,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(enpara%qn_el,SIZE(enpara%qn_el),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(enpara%qn_ello,SIZE(enpara%qn_ello),MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%rmsh,atoms%jmtd*atoms%ntype,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
!
CALL MPI_BCAST(kpts%nkpt,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
......
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