Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

diagonalization/eigen_diag.F90

@@ -30,9 +30,9 @@ CONTAINS
     IMPLICIT NONE
     INTEGER,                   INTENT(INOUT) :: solver
     CLASS(t_mat),              INTENT(INOUT) :: smat,hmat
-    CLASS(t_mat), ALLOCATABLE, INTENT(OUT)   :: ev
-    INTEGER,                   INTENT(INOUT) :: ne
-    REAL,                      INTENT(OUT)   :: eig(:)
+    CLASS(t_mat), ALLOCATABLE, INTENT(OUT)   :: ev         ! eigenvectors
+    INTEGER,                   INTENT(INOUT) :: ne         ! number of eigenpairs to be found
+    REAL,                      INTENT(OUT)   :: eig(:)     ! eigenvalues
 
     !Only for chase
     INTEGER,OPTIONAL,          INTENT(IN)    :: ikpt
@@ -64,7 +64,7 @@ CONTAINS
     CASE (diag_scalapack)
        CALL scalapack(hmat,smat,ne,eig,ev)
     CASE (diag_magma)
-       !CALL magma_diag(hmat,smat,ne,eig,ev)
+       CALL magma_diag(hmat,smat,ne,eig,ev)
     CASE (diag_cusolver)
        CALL cusolver_diag(hmat,smat,ne,eig,ev)
     CASE (diag_lapack)

diagonalization/elpa.F90

@@ -18,8 +18,8 @@ CONTAINS
     ! ne ....... number of ev's searched (and found) on this node
     !            On input, overall number of ev's searched,
     !            On output, local number of ev's found
-    ! eig ...... eigenvalues, output
-    ! ev ....... eigenvectors, output
+    ! eig ...... all eigenvalues, output
+    ! ev ....... local eigenvectors, output
     !
     !----------------------------------------------------
 
@@ -453,21 +453,23 @@ CONTAINS
     CALL MPI_COMM_FREE(mpi_comm_cols,err)
 #endif
     !
-    !     Put those eigenvalues expected by chani to eig, i.e. for
-    !     process i these are eigenvalues i+1, np+i+1, 2*np+i+1...
-    !     Only num=num2/np eigenvalues per process
+    !     Each process has all eigenvalues in output
+    eig(:num2) = eig2(:num2)    
+    DEALLOCATE(eig2)
+    !
+    !
+    !     Redistribute eigenvectors  from ScaLAPACK distribution to each process, i.e. for
+    !     process i these are eigenvectors i+1, np+i+1, 2*np+i+1...
+    !     Only num=num2/np eigenvectors per process
     !
     num=FLOOR(REAL(num2)/np)
     IF (myid.LT.num2-(num2/np)*np) num=num+1
     ne=0
     DO i=myid+1,num2,np
        ne=ne+1
-       eig(ne)=eig2(i)
+       !eig(ne)=eig2(i)
     ENDDO
-    DEALLOCATE(eig2)
     !
-    !     Redistribute eigvec from ScaLAPACK distribution to each process
-    !     having all eigenvectors corresponding to his eigenvalues as above
     !
     ALLOCATE(t_mpimat::ev)
     CALL ev%init(hmat%l_real,hmat%global_size1,hmat%global_size1,hmat%blacsdata%mpi_com,.FALSE.)

diagonalization/scalapack.F90

@@ -17,8 +17,8 @@ CONTAINS
     ! ne ....... number of ev's searched (and found) on this node
     !            On input, overall number of ev's searched,
     !            On output, local number of ev's found
-    ! eig ...... eigenvalues, output
-    ! ev ....... eigenvectors, output
+    ! eig ...... all eigenvalues, output
+    ! ev ....... local eigenvectors, output
     !
     !----------------------------------------------------
     !
@@ -238,22 +238,22 @@ CONTAINS
        !ENDIF
     ENDIF
     !
-    !     Put those eigenvalues expected by chani to eig, i.e. for
-    !     process i these are eigenvalues i+1, np+i+1, 2*np+i+1...
-    !     Only num=num2/np eigenvalues per process
+    !     Each process has all eigenvalues in output
+    eig(:num2) = eig2(:num2)    
+    DEALLOCATE(eig2)
+    !
+    !
+    !     Redistribute eigenvectors  from ScaLAPACK distribution to each process, i.e. for
+    !     process i these are eigenvectors i+1, np+i+1, 2*np+i+1...
+    !     Only num=num2/np eigenvectors per process
     !
     num=FLOOR(REAL(num2)/np)
     IF (myid.LT.num2-(num2/np)*np) num=num+1
     ne=0
     DO i=myid+1,num2,np
        ne=ne+1
-       eig(ne)=eig2(i)
+       !eig(ne)=eig2(i)
     ENDDO
-    DEALLOCATE(eig2)
-    !
-    !     Redistribute eigvec from ScaLAPACK distribution to each process
-    !     having all eigenvectors corresponding to his eigenvalues as above
-    !
     ALLOCATE(t_mpimat::ev)
     CALL ev%init(ev_dist%l_real,ev_dist%global_size1,ev_dist%global_size1,ev_dist%blacsdata%mpi_com,.FALSE.)
     CALL ev%copy(ev_dist,1,1)

eigen/eigen.F90

@@ -199,6 +199,12 @@ CONTAINS
                end select
             END IF
 
+            ! Solve generalized eigenvalue problem.
+            !     ne_all ... number of eigenpairs searched (and found) on this node
+            !                on input, overall number of eigenpairs searched,
+            !                on output, local number of eigenpairs found
+            !     eig ...... all eigenvalues, output
+            !     zMat ..... local eigenvectors, output
             CALL eigen_diag(solver,hmat,smat,ne_all,eig,zMat,nk,jsp,iter)
               
             CALL smat%free()
@@ -220,8 +226,18 @@ CONTAINS
             IF (.NOT.zMat%l_real) THEN
                zMat%data_c(:lapw%nmat,:ne_found) = CONJG(zMat%data_c(:lapw%nmat,:ne_found))
             END IF
+            IF (mpi%n_rank == 0) THEN
+                ! Only process 0 writes out the value of ne_all and the
+                ! eigenvalues. 
+                ! Trying to use MPI_PUT for the very same slot by all processes
+                ! causes problems with IntelMPI/2019
+                !        Mai 2019                 U. Alekseeva      
                 CALL write_eig(eig_id, nk,jsp,ne_found,ne_all,&
-                           eig(:ne_found),n_start=mpi%n_size,n_end=mpi%n_rank,zMat=zMat)
+                           eig(:ne_all),n_start=mpi%n_size,n_end=mpi%n_rank,zMat=zMat)
+            ELSE
+                CALL write_eig(eig_id, nk,jsp,ne_found,&
+                           n_start=mpi%n_size,n_end=mpi%n_rank,zMat=zMat)
+            ENDIF
             neigBuffer(nk,jsp) = ne_found
 #if defined(CPP_MPI)
             ! RMA synchronization

io/eig66_mpi.F90

@@ -265,7 +265,8 @@ CONTAINS
 
     pe=d%pe_basis(nk,jspin)
     slot=d%slot_basis(nk,jspin)
-    !write the number of eigenvalues values
+    !write the number of eigenvalues 
+    !only one process needs to do it
     IF (PRESENT(neig_total)) THEN
        CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%neig_handle,e)
        ALLOCATE(tmp_int(1))
@@ -275,25 +276,15 @@ CONTAINS
        DEALLOCATE(tmp_int)
     ENDIF
 
+    !write the eigenvalues 
+    !only one process needs to do it
     IF (PRESENT(eig).OR.PRESENT(w_iks)) THEN
        ALLOCATE(tmp_real(d%size_eig))
        tmp_real=1E99
        if (PRESENT(EIG)) THEN
-          n1=1;n3=1
-          IF (PRESENT(n_rank)) n1=n_rank+1
-          IF (PRESENT(n_size)) n3=n_size
-          n2=SIZE(eig)*n3+n1-1
-          nn=1
-          DO n=n1,min(n2,d%size_eig),n3
-             tmp_real(n)=eig(nn)
-             nn=nn+1
-          ENDDO
+          tmp_real(:d%size_eig) = eig(:d%size_eig)
           CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%eig_handle,e)
-          IF (n3.ne.1) THEN
-             CALL MPI_ACCUMULATE(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,MPI_MIN,d%eig_handle,e)
-          ELSE
           CALL MPI_PUT(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,d%eig_handle,e)
-          ENDIF
           CALL MPI_WIN_UNLOCK(pe,d%eig_handle,e)
        END if
        IF (PRESENT(w_iks)) THEN
@@ -304,6 +295,9 @@ CONTAINS
        END IF
        DEALLOCATE(tmp_real)
     ENDIF
+
+    !write the eigenvectors
+    !all procceses participate 
     IF (PRESENT(zmat)) THEN
        tmp_size=zmat%matsize1
        ALLOCATE(tmp_real(tmp_size))