Merge branch 'develop' of fleur-git:fleur into develop

hybrid/exchange_val_hf.F90

@@ -64,7 +64,7 @@
       USE m_olap
       USE m_spmvec
       USE m_hsefunctional ,ONLY: dynamic_hse_adjustment
-#ifdef CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
       USE m_mpi_work_dist
       USE m_mpi_tags
 #endif
@@ -139,7 +139,7 @@
       COMPLEX                 ::  dcprod(hybrid%nbands(nk),hybrid%nbands(nk),3) 
 
       COMPLEX(8)              ::  exch_vv(hybrid%nbands(nk),hybrid%nbands(nk))
-#ifdef CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
       COMPLEX(8)              ::  buf_vv(hybrid%nbands(nk),nbands(nk))
 #endif
       COMPLEX                 ::  hessian(3,3)
@@ -176,7 +176,7 @@
 #endif
 
       LOGICAL                 ::  occup(dimension%neigd)
-#ifdef CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
       INCLUDE "mpif.h"
       INTEGER                 :: ierr,ierr2,length,rank
       CHARACTER(LEN=MPI_MAX_ERROR_STRING) :: errmsg

hybrid/hf_setup.F90

@@ -31,7 +31,7 @@ CONTAINS
     REAL,ALLOCATABLE,INTENT(OUT):: eig_irr(:,:)
  
 
-    INTEGER:: ok,nk,nrec1,i,j,ll,l1,l2,ng,itype,n,l,n1,n2,nn
+    INTEGER :: ok,nk,nrec1,i,j,ll,l1,l2,ng,itype,n,l,n1,n2,nn
 
 
     TYPE(t_zmat),ALLOCATABLE :: zmat(:)
@@ -43,6 +43,14 @@ CONTAINS
   
     LOGICAL:: skip_kpt(kpts%nkpt)
     REAL   :: g(3)
+
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
+    INTEGER :: sndreqd, rcvreqd, rcvreq(kpts%nkpt)
+    INTEGER(KIND=MPI_ADDRESS_KIND) :: addr
+    INTEGER :: ierr(3)
+    INCLUDE 'mpif.h'
+#endif
+
     skip_kpt=.FALSE.
 
     IF( hybrid%l_calhf ) THEN
@@ -63,10 +71,10 @@ CONTAINS
        zmat(:)%l_real=l_real
       ! Reading the eig file
        DO nk = 1,kpts%nkpt
-#               ifdef CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
           ! jump to next k-point if this process is not present in communicator
           IF ( skip_kpt(nk) ) CYCLE
-#               endif
+#endif
           nrec1 = kpts%nkpt*(jsp-1) + nk
           zmat(nk)%nbasfcn=dimension%nbasfcn
           zmat(nk)%nbands=dimension%neigd2
@@ -105,10 +113,10 @@ CONTAINS
        degenerat = 1
        hybrid%nobd      = 0
        DO nk=1 ,kpts%nkpt
-#               ifdef CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
           ! jump to next k-point if this k-point is not treated at this process
           IF ( skip_kpt(nk) ) CYCLE
-#               endif
+#endif
           DO i=1,hybrid%ne_eig(nk)
              DO j=i+1,hybrid%ne_eig(nk)
                 IF( ABS(eig_irr(i,nk)-eig_irr(j,nk)) < 1E-07) THEN !0.015
@@ -153,7 +161,7 @@ CONTAINS
           PRINT *,"bands:",nk, hybrid%nobd(nk),hybrid%nbands(nk),hybrid%ne_eig(nk)
        END DO
 
-#             ifdef CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
        ! send results for occupied bands to all processes
        sndreqd = 0 ; rcvreqd = 0
        DO nk = 1,kpts%nkpt
@@ -175,7 +183,7 @@ CONTAINS
        CALL MPI_GET_ADDRESS( hybrid%nobd, addr, ierr(1) )
        rcvreqd = 0
 
-#             endif
+#endif
 
        ! spread hybrid%nobd from IBZ to whole BZ
        DO nk = 1,kpts%nkptf
@@ -202,10 +210,10 @@ CONTAINS
             &                    hybdat%lmaxcd,hybdat%maxindxc,mpi,&
             &                    hybdat%lmaxc,hybdat%nindxc,hybdat%core1,hybdat%core2,hybdat%eig_c)
 
-#             ifdef CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
        ! wait until all files are written in gen_wavf
        CALL MPI_BARRIER(mpi%mpi_comm,ierr)
-#             endif
+#endif
 
        !
        ! check olap between core-basis/core-valence/basis-basis

hybrid/hybrid.F90

@@ -59,7 +59,7 @@ CONTAINS
        RETURN
     ENDIF
     !Check if we are converged well enough to calculate a new potential
-#ifdef   CPP_MPI
+#if defined(CPP_MPI)&&defined(CPP_NEVER)
     CALL judft_error("Hybrid functionals do not work in parallel version yet")
     CALL MPI_BCAST(results%last_distance .... 
 #endif

init/initParallelProcesses.F90

@@ -189,8 +189,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
 
       ALLOCATE(hybrid%nindx(0:atoms%lmaxd,atoms%ntype))
       ALLOCATE(hybrid%select1(4,atoms%ntype),hybrid%lcutm1(atoms%ntype))
-      ALLOCATE(hybrid%select2(4,atoms%ntype),hybrid%lcutm2(atoms%ntype),hybrid%lcutwf(atoms%ntype))
-      ALLOCATE(hybrid%ddist(dimension%jspd))
+      ALLOCATE(hybrid%lcutwf(atoms%ntype))
 
       IF (xcpot%igrd.NE.0) THEN
          ALLOCATE (stars%ft2_gfx(0:dimension%nn2d-1),stars%ft2_gfy(0:dimension%nn2d-1))
@@ -222,7 +221,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
       jij%nmagn=1
       jij%mtypes=1
       jij%phnd=1
-      hybrid%ddist     = 1.0
       stars%sk2(:) = 0.0
       stars%phi2(:) = 0.0
    END IF

io/eig66_mpi.F90

@@ -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

main/fleur.F90

@@ -103,7 +103,7 @@ CONTAINS
 
     !     .. Local Scalars ..
     INTEGER:: eig_id
-    INTEGER:: it,ithf,pc
+    INTEGER:: n,it,ithf,pc
     LOGICAL:: stop80,reap,l_endit,l_opti,l_cont
     !--- J<
     INTEGER             :: phn

main/vgen.F90

@@ -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)

mpi/mpi_bc_all.F90

@@ -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)
+    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)