Commit 0398f39b authored by Gregor Michalicek's avatar Gregor Michalicek

Some bug fixes for fleur_MPI

(The bugs were somehow introduced due to the inclusion of the hybrid code.)
parent 1a151f89
......@@ -446,6 +446,7 @@ CONTAINS
IF (PRESENT(eig).OR.PRESENT(w_iks)) THEN
ALLOCATE(tmp_real(d%size_eig))
tmp_real=1E99
n3 = 1
if (PRESENT(EIG)) THEN
n1=1;n3=1
IF (PRESENT(n_rank)) n1=n_rank+1
......
......@@ -586,7 +586,9 @@ CONTAINS
! ------------------------------------------
! ----> muffin tin spheres region
IF (mpi%irank == 0) THEN
CALL timestart ("Vxc in MT")
END IF
#ifdef CPP_MPI
CALL MPI_BCAST(atoms%vr0,atoms%ntype,MPI_DOUBLE_PRECISION,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(input%efield%vslope,1,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)
......
......@@ -65,9 +65,10 @@ CONTAINS
r(19)=cell%volint ; r(20)=hybrid%gcutm1 ; r(21)=hybrid%tolerance1 ; r(22)=0.0
r(23)=0.0 ; r(24)=input%delgau ; r(25)=input%tkb ; r(26)=input%efield%vslope
r(27)=aMix_VHSE() ; r(28)=omega_VHSE() ; r(29)=input%minDistance ; r(30)=obsolete%chng
l(1)=input%eonly ; l(2)=input%l_useapw ; l(3)=input%secvar ; l(4)=sym%zrfs ; l(5)=input%film
l(6)=sym%invs ; l(7)=sym%invs2 ; l(8)=input%l_bmt ; l(9)=input%l_f ; l(10)=input%cdinf
l(11)=banddos%dos ; l(13)=banddos%vacdos ; l(14)=input%integ ; l(15)=sliceplot%iplot
l(11)=banddos%dos ; l(12) = hybrid%l_hybrid ; l(13)=banddos%vacdos ; l(14)=input%integ ; l(15)=sliceplot%iplot
l(16)=input%strho ; l(17)=input%swsp ; l(18)=input%lflip ; l(19)=obsolete%l_f2u ; l(20)=obsolete%l_u2f
l(21)=input%pallst ; l(22)=sliceplot%slice ; l(23)=noco%l_soc ; l(24)=vacuum%starcoeff
l(25)=noco%l_noco ; l(26)=noco%l_ss; l(27)=noco%l_mperp; l(28)=noco%l_constr
......@@ -108,7 +109,7 @@ CONTAINS
noco%l_noco=l(25) ; noco%l_ss=l(26) ; noco%l_mperp=l(27) ; noco%l_constr=l(28)
input%pallst=l(21) ; sliceplot%slice=l(22) ; noco%l_soc=l(23) ; vacuum%starcoeff=l(24)
input%strho=l(16) ; input%swsp=l(17) ; input%lflip=l(18) ; obsolete%l_f2u=l(19) ; obsolete%l_u2f=l(20)
banddos%dos=l(11) ; banddos%vacdos=l(13) ; banddos%l_orb=l(33) ; banddos%l_mcd=l(34)
banddos%dos=l(11) ; hybrid%l_hybrid=l(12) ; banddos%vacdos=l(13) ; banddos%l_orb=l(33) ; banddos%l_mcd=l(34)
input%integ=l(14) ; sliceplot%iplot=l(15)
sym%invs=l(6) ; sym%invs2=l(7) ; input%l_bmt=l(8) ; input%l_f=l(9) ; input%cdinf=l(10)
input%eonly=l(1) ; input%secvar=l(3) ; sym%zrfs=l(4) ; input%film=l(5)
......@@ -258,10 +259,12 @@ CONTAINS
ENDIF
!--- J>
!--- HF<
CALL MPI_BCAST(hybrid%lcutwf,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(kpts%nkpt3,3,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(hybrid%select1,4*atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(hybrid%lcutm1,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
IF(hybrid%l_hybrid) THEN
CALL MPI_BCAST(hybrid%lcutwf,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(hybrid%select1,4*atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(hybrid%lcutm1,atoms%ntype,MPI_INTEGER,0,mpi%mpi_comm,ierr)
END IF
!--- HF>
CALL MPI_BCAST(atoms%relcor,atoms%ntype,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
......
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