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

cmake/CompilerConfig.txt

@@ -15,6 +15,7 @@ include("cmake/tests/test_Wannier5.cmake")
 include("cmake/tests/test_MAGMA.cmake")
 include("cmake/tests/test_GPU.cmake")
 include("cmake/tests/test_LibXC.cmake")
+include("cmake/tests/test_ELPA_onenode.cmake")
 if (FLEUR_USE_MPI)
 include("cmake/tests/test_SCALAPACK.cmake")
 include("cmake/tests/test_ELPA.cmake")

cmake/ReportConfig.txt

@@ -15,29 +15,30 @@ message("${Green}Compiler ID: ${CReset} ${CMAKE_Fortran_COMPILER_ID}")
 message("${Green}Flags      : ${CReset} ${CMAKE_Fortran_FLAGS}")
 message("${Green}Libraries  : ${CReset} ${FLEUR_LIBRARIES}")
 message("\n${Red}These Libraries are required:${CReset}")
-message("${Green}  XML Library found           : ${CReset}    ${FLEUR_USE_XML}")
-message("${Green}  LAPACK Library found        : ${CReset}    ${FLEUR_USE_LAPACK}")
+message("${Green}  XML Library found       : ${CReset}    ${FLEUR_USE_XML}")
+message("${Green}  LAPACK Library found    : ${CReset}    ${FLEUR_USE_LAPACK}")
 message("${Red}These Libraries are optional:${CReset}")
-message("${Green}  FFT from MKL found          : ${CReset}    ${FLEUR_USE_FFTMKL}")
-message("${Green}  LibXC Library found         : ${CReset}    ${FLEUR_USE_LIBXC}")
-message("${Green}  HDF5 Library found          : ${CReset}    ${FLEUR_USE_HDF5}")
-message("${Green}  Wannier90 1.2 Library found : ${CReset}    ${FLEUR_USE_WANN}")
-message("${Green}  Wannier90-4   Library found : ${CReset}    ${FLEUR_USE_WANN4}")
-message("${Green}  Wannier90-5   Library found : ${CReset}    ${FLEUR_USE_WANN5}")
-message("${Green}  MAGMA Library found         : ${CReset}    ${FLEUR_USE_MAGMA}")
-message("${Green}  MPI Library found           : ${CReset}    ${FLEUR_USE_MPI}")
+message("${Green}  ELPA (one node) Library found : ${CReset}    ${FLEUR_USE_ELPA_ONENODE}")
+message("${Green}  FFT from MKL found            : ${CReset}    ${FLEUR_USE_FFTMKL}")
+message("${Green}  LibXC Library found           : ${CReset}    ${FLEUR_USE_LIBXC}")
+message("${Green}  HDF5 Library found            : ${CReset}    ${FLEUR_USE_HDF5}")
+message("${Green}  Wannier90 1.2 Library found   : ${CReset}    ${FLEUR_USE_WANN}")
+message("${Green}  Wannier90-4   Library found   : ${CReset}    ${FLEUR_USE_WANN4}")
+message("${Green}  Wannier90-5   Library found   : ${CReset}    ${FLEUR_USE_WANN5}")
+message("${Green}  MAGMA Library found           : ${CReset}    ${FLEUR_USE_MAGMA}")
+message("${Green}  MPI Library found             : ${CReset}    ${FLEUR_USE_MPI}")
 if (FLEUR_USE_MPI)
-  message("${Green}    SCALAPACK Library found   : ${CReset}    ${FLEUR_USE_SCALAPACK}")
-  message("${Green}    ELPA Library found        : ${CReset}    ${FLEUR_USE_ELPA}")
-  message("${Green}    ChASE Library found       : ${CReset}    ${FLEUR_USE_CHASE}")
+  message("${Green}    SCALAPACK Library found     : ${CReset}    ${FLEUR_USE_SCALAPACK}")
+  message("${Green}    ELPA Library found          : ${CReset}    ${FLEUR_USE_ELPA}")
+  message("${Green}    ChASE Library found         : ${CReset}    ${FLEUR_USE_CHASE}")
 else()
-  message("${Green}    SCALAPACK Library found   : ${CReset}    ---")
-  message("${Green}    ELPA Library found        : ${CReset}    ---")
-  message("${Green}    ChASE Library found       : ${CReset}    ---")
+  message("${Green}    SCALAPACK Library found     : ${CReset}    ---")
+  message("${Green}    ELPA Library found          : ${CReset}    ---")
+  message("${Green}    ChASE Library found         : ${CReset}    ---")
 endif()
-message("${Green}  Compile GPU version         :  ${CReset}   ${FLEUR_USE_GPU}")
+message("${Green}  Compile GPU version           :  ${CReset}   ${FLEUR_USE_GPU}")
 if (FLEUR_USE_GPU)
-  message("${Green}  CuSolver Library found      : ${CReset}    ${FLEUR_USE_CUSOLVER}")
+  message("${Green}  CuSolver Library found        : ${CReset}    ${FLEUR_USE_CUSOLVER}")
 endif()
 message("\n")
 message("${Green}Compile serial version        : ${CReset}    ${FLEUR_USE_SERIAL}")

cmake/tests/test_ELPA_onenode.cmake

+#First check if we can compile with ELPA
+try_compile(FLEUR_USE_ELPA_ONENODE ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_ELPA.f90
+LINK_LIBRARIES ${FLEUR_LIBRARIES})
+
+if (NOT FLEUR_USE_ELPA_ONENODE)
+   if (DEFINED CLI_ELPA_OPENMP)
+      set(TEST_LIBRARIES "-lelpa_onenode_openmp;${FLEUR_LIBRARIES}")
+   #else()
+   #   set(TEST_LIBRARIES "-lelpa;${FLEUR_LIBRARIES}")
+   endif()
+   try_compile(FLEUR_USE_ELPA_ONENODE ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_ELPA.f90
+LINK_LIBRARIES ${TEST_LIBRARIES})
+   if (FLEUR_USE_ELPA_ONENODE)
+      set(FLEUR_LIBRARIES "${TEST_LIBRARIES}")
+   endif()
+endif()
+
+message("ELPA (one node) Library found:${FLEUR_USE_ELPA_ONENODE}")
+
+#Now check for version of elpa
+if (FLEUR_USE_ELPA_ONENODE)
+    set(FLEUR_USE_ELPA_ONENODE false)
+try_compile(FLEUR_USE_ELPA_ONENODE_20180525 ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_ELPA_20180525.f90
+LINK_LIBRARIES ${FLEUR_LIBRARIES})
+    message("Version check for ELPA:")
+    message("20180525  ELPA: ${FLEUR_USE_ELPA_ONENODE_20180525}")
+   if (FLEUR_USE_ELPA_ONENODE_20180525)
+       set(FLEUR_USE_ELPA_ONENODE TRUE)
+       set(FLEUR_DEFINITIONS ${FLEUR_DEFINITIONS} "CPP_ELPA_ONENODE")
+   endif()
+endif() 

diagonalization/CMakeLists.txt

@@ -8,8 +8,8 @@ diagonalization/scalapack.F90
 diagonalization/chase_diag.F90
 diagonalization/symmetrize_matrix.f90
 diagonalization/cusolver_diag.F90
-diagonalization/elemental.F90)
-
+diagonalization/elemental.F90
+diagonalization/elpa_20180525_onenode.F90)
 if (FLEUR_USE_ELPA_20180525)
  set(fleur_F90 ${fleur_F90}
   diagonalization/elpa_20180525.F90

diagonalization/eigen_diag.F90

@@ -41,6 +41,11 @@ MODULE m_eigen_diag
 #endif
   
   INTEGER,PARAMETER:: diag_lapack=4
+#ifdef CPP_ELPA_ONENODE
+  INTEGER,PARAMETER:: diag_elpa_1node=14
+#else
+  INTEGER,PARAMETER:: diag_elpa_1node=-14
+#endif 
   INTEGER,PARAMETER:: diag_debugout=99
   PUBLIC eigen_diag,parallel_solver_available
 CONTAINS
@@ -53,6 +58,7 @@ CONTAINS
     USE m_lapack_diag
     USE m_magma
     USE m_elpa
+    USE m_elpa_onenode
     USE m_scalapack
     USE m_elemental
     USE m_chase_diag
@@ -105,6 +111,8 @@ CONTAINS
     SELECT CASE (priv_select_solver(parallel))
     CASE (diag_elpa)
        CALL elpa_diag(hmat,smat,ne,eig,ev)
+    CASE (diag_elpa_1node)
+       CALL elpa_diag_onenode(hmat,smat,ne,eig,ev)
     CASE (diag_elemental)
        !CALL ELEMENTAL(hmat,smat,ne,eig,ev)
     CASE (diag_scalapack)
@@ -229,20 +237,22 @@ CONTAINS
     ENDIF
 
     !check if a special solver was requested
-    IF (TRIM(juDFT_string_for_argument("-diag"))=="elpa")      diag_solver=diag_elpa
-    IF (trim(juDFT_string_for_argument("-diag"))=="scalapack") diag_solver=diag_scalapack
-    IF (trim(juDFT_string_for_argument("-diag"))=="elemental") diag_solver=diag_elemental
-    IF (trim(juDFT_string_for_argument("-diag"))=="lapack")    diag_solver=diag_lapack
-    IF (trim(juDFT_string_for_argument("-diag"))=="magma")     diag_solver=diag_magma
-    IF (trim(juDFT_string_for_argument("-diag"))=="chase")     diag_solver=diag_chase
-    IF (trim(juDFT_string_for_argument("-diag"))=="cusolver")  diag_solver=diag_cusolver
-    IF (trim(juDFT_string_for_argument("-diag"))=="debugout")  diag_solver=diag_debugout
+    IF (TRIM(juDFT_string_for_argument("-diag"))=="elpa")       diag_solver=diag_elpa
+    IF (TRIM(juDFT_string_for_argument("-diag"))=="elpa_1node") diag_solver=diag_elpa_1node
+    IF (trim(juDFT_string_for_argument("-diag"))=="scalapack")  diag_solver=diag_scalapack
+    IF (trim(juDFT_string_for_argument("-diag"))=="elemental")  diag_solver=diag_elemental
+    IF (trim(juDFT_string_for_argument("-diag"))=="lapack")     diag_solver=diag_lapack
+    IF (trim(juDFT_string_for_argument("-diag"))=="magma")      diag_solver=diag_magma
+    IF (trim(juDFT_string_for_argument("-diag"))=="chase")      diag_solver=diag_chase
+    IF (trim(juDFT_string_for_argument("-diag"))=="cusolver")   diag_solver=diag_cusolver
+    IF (trim(juDFT_string_for_argument("-diag"))=="debugout")   diag_solver=diag_debugout
     
     !Check if solver is possible
     IF (diag_solver<0)  CALL juDFT_error("You selected a solver for the eigenvalue problem that is not available",hint="You most probably did not provide the appropriate libraries for compilation/linking")
     IF (ANY((/diag_lapack,diag_magma,diag_cusolver/)==diag_solver).AND.parallel) CALL judft_error("You selected an eigensolver that does not support distributed memory parallism",hint="Try scalapack,elpa or another supported solver for parallel matrices")
     IF (ANY((/diag_elpa,diag_elemental,diag_scalapack/)==diag_solver).AND..NOT.parallel) CALL judft_error("You selected an eigensolver for matrices that are memory distributed",hint="Try lapack, cusolver or another supported solver for non-distributed matrices")
 
+
   END FUNCTION priv_select_solver
 
 

diagonalization/elpa_20180525_onenode.F90

+!-------------------------------------------------------------------------------
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+
+MODULE m_elpa_onenode
+CONTAINS
+  SUBROUTINE elpa_diag_onenode(hmat,smat,ne,eig,ev)
+    !
+    !----------------------------------------------------
+    ! Sigensystem solver 
+    !  Uses the ELPA (1 node version)
+    !
+    !
+    ! hmat ..... Hamiltonian matrix
+    ! smat ..... overlap matrix
+    ! 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
+    !
+    ! U.Alekseeva     Nov. 2018
+    !----------------------------------------------------
+    USE m_juDFT
+    USE m_types_mat
+    USE m_types
+#ifdef CPP_ELPA_ONENODE
+    USE elpa
+#endif
+    IMPLICIT NONE
+
+    CLASS(t_mat),INTENT(INOUT)    :: hmat,smat
+    CLASS(t_mat),ALLOCATABLE,INTENT(OUT)::ev
+    REAL,INTENT(OUT)              :: eig(:)
+    INTEGER,INTENT(INOUT)         :: ne
+    
+#ifdef CPP_ELPA_ONENODE
+    !...  Local variables
+    !
+    INTEGER           :: err
+    REAL,ALLOCATABLE  :: eig2(:)
+    TYPE(t_mat)       :: ev_dist
+    INTEGER           :: kernel
+    CLASS(elpa_t),pointer :: elpa_obj
+
+    err = elpa_init(20180525)
+    elpa_obj => elpa_allocate()
+       
+    ALLOCATE ( eig2(hmat%matsize1), stat=err ) ! The eigenvalue array
+    IF (err.NE.0) CALL juDFT_error('Failed to allocated "eig2"', calledby ='elpa')
+
+    CALL ev_dist%init(hmat)! Eigenvectors
+    IF (err.NE.0) CALL juDFT_error('Failed to allocated "ev_dist"',calledby ='elpa')
+       
+    CALL elpa_obj%set("na", hmat%matsize1, err)
+    CALL elpa_obj%set("nev", ne, err)
+    CALL elpa_obj%set("local_nrows", hmat%matsize1, err)
+    CALL elpa_obj%set("local_ncols", hmat%matsize2, err)
+    CALL elpa_obj%set("nblk",hmat%matsize1, err)
+    CALL elpa_obj%set("blacs_context", -1, err)
+    err = elpa_obj%setup()
+
+    CALL hmat%add_transpose(hmat)       
+    CALL smat%add_transpose(smat)       
+
+    IF (hmat%l_real) THEN
+        CALL elpa_obj%generalized_eigenvectors(hmat%data_r,smat%data_r,eig2, ev_dist%data_r, .FALSE.,err)
+    ELSE
+        CALL elpa_obj%generalized_eigenvectors(hmat%data_c,smat%data_c,eig2, ev_dist%data_c, .FALSE., err)
+    ENDIF
+       
+    CALL elpa_deallocate(elpa_obj)
+    CALL elpa_uninit()
+    ! END of ELPA stuff
+
+    eig(1:ne) = eig2(1:ne)
+    DEALLOCATE(eig2)
+       
+    ALLOCATE(t_mat::ev)
+    CALL ev%alloc(hmat%l_real,hmat%matsize1,ne)
+    CALL ev%copy(ev_dist,1,1)
+
+#endif
+ 
+END SUBROUTINE elpa_diag_onenode
+END MODULE m_elpa_onenode

eigen/eigen.F90

@@ -150,6 +150,9 @@ CONTAINS
                            WRITE(1233,'(2i7,2f15.8)') i, j, hmat%data_r(i,j), hmat%data_r(j,i)
                         END IF
                      ELSE
+                        IF ((i.LE.5).AND.(j.LE.5)) THEN
+                           WRITE(1233,'(2i7,4f15.8)') i, j, hmat%data_c(i,j), hmat%data_c(j,i)
+                        END IF
                      ENDIF
                   END DO
                END DO
@@ -170,6 +173,8 @@ CONTAINS
 
             l_wu=.FALSE.
             ne_all=DIMENSION%neigd
+            IF(ne_all < 0) ne_all = lapw%nmat
+            IF(ne_all > lapw%nmat) ne_all = lapw%nmat
 
             !Try to symmetrize matrix
             CALL symmetrize_matrix(mpi,noco,kpts,nk,hmat,smat)

external/xml2/install_xml2.sh

+libxml2_version=2.7.2
+if [ ! -r libxml2-${libxml2_version} ]
+then
+    #Get the file with the code
+    curl -LO "ftp://xmlsoft.org/libxml2/libxml2-${libxml2_version}.tar.gz"
+   
+    tar xzf libxml2-${libxml2_version}.tar.gz
+    cd libxml2-${libxml2_version}
+    #Compile&test (This will take a while)
+    ./configure  --disable-shared
+    make 
+else
+    cd libxml2-${libxml2_version}    
+fi
+#Store the installation location
+FLEUR_LIBDIR="$PWD/.libs $FLEUR_LIBDIR"
+FLEUR_INCLUDEDIR="$PWD/include $FLEUR_INCLUDEDIR"

kpoints/kpoints.f90

@@ -35,20 +35,20 @@ contains
        END IF
     END IF
 
-     IF (.NOT.l_kpts) THEN
+    IF (.NOT.l_kpts) THEN
        IF (.NOT.oneD%odd%d1) THEN
           IF (input%l_wann) THEN
              sym_hlp=sym
              sym_hlp%nop=1
              sym_hlp%nop2=1
-             CALL kptgen_hybrid(kpts,sym_hlp%invs,noco%l_soc,sym_hlp%nop,sym_hlp%mrot,sym_hlp%tau)
+             CALL kptgen_hybrid(input,cell,sym_hlp,kpts,noco%l_soc)
           ELSE IF (.FALSE.) THEN !this was used to generate q-points in jij case
              sym_hlp=sym
              sym_hlp%nop=1
              sym_hlp%nop2=1
              CALL julia(sym_hlp,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
           ELSE IF (kpts%l_gamma.and.(banddos%ndir.eq.0)) THEN
-             CALL kptgen_hybrid(kpts,sym%invs,noco%l_soc,sym%nop,sym%mrot,sym%tau)
+             CALL kptgen_hybrid(input,cell,sym,kpts,noco%l_soc)
           ELSE
              IF (banddos%unfoldband) THEN
                CALL unfold_band_kpts(banddos,p_cell,cell,p_kpts,kpts)
@@ -64,19 +64,19 @@ contains
           CALL od_kptsgen (kpts%nkpt)
        END IF
 
-    !Rescale weights and kpoints
-    IF (.not.banddos%unfoldband) THEN
-    	kpts%wtkpt(:) = kpts%wtkpt(:) / sum(kpts%wtkpt)
+       !Rescale weights and kpoints
+       IF (.not.banddos%unfoldband) THEN
+          kpts%wtkpt(:) = kpts%wtkpt(:) / sum(kpts%wtkpt)
+       END IF
+       kpts%bk(:,:) = kpts%bk(:,:) / kpts%posScale
+       kpts%posScale = 1.0
+       IF (kpts%nkpt3(3).EQ.0) kpts%nkpt3(3) = 1
+    ELSE
+       IF (banddos%unfoldband) THEN
+          CALL unfold_band_kpts(banddos,p_cell,cell,p_kpts,kpts)
+          CALL find_supercell_kpts(banddos,p_cell,cell,p_kpts,kpts)
+       END IF
     END IF
-   	 kpts%bk(:,:) = kpts%bk(:,:) / kpts%posScale
-   	 kpts%posScale = 1.0
-    	IF (kpts%nkpt3(3).EQ.0) kpts%nkpt3(3) = 1
-  ELSE
-             IF (banddos%unfoldband) THEN
-               CALL unfold_band_kpts(banddos,p_cell,cell,p_kpts,kpts)
-               CALL find_supercell_kpts(banddos,p_cell,cell,p_kpts,kpts)
-             END IF
-  END IF
 
 end subroutine kpoints
 end module m_kpoints

kpoints/kptgen_hybrid.f

@@ -16,18 +16,19 @@
       !Modified for types D.W.
 
 
-      SUBROUTINE kptgen_hybrid(kpts,invs,l_soc,nop,mrot,tau)
+      SUBROUTINE kptgen_hybrid(input,cell,sym,kpts,l_soc)
+
       USE m_types
+      USE m_divi
+
       IMPLICIT NONE
 
-      TYPE(t_kpts),INTENT(INOUT)::kpts
+      TYPE(t_input), INTENT(IN)    :: input
+      TYPE(t_cell),  INTENT(IN)    :: cell
+      TYPE(t_sym),   INTENT(IN)    :: sym
+      TYPE(t_kpts),  INTENT(INOUT) :: kpts
       ! - scalars -
-      INTEGER, INTENT(IN)   ::  nop
-      LOGICAL, INTENT(IN)   ::  invs
       LOGICAL, INTENT(IN)   ::  l_soc
-      ! - local arrays -
-      INTEGER, INTENT(IN)   ::  mrot(3,3,nop)
-      REAL   , INTENT(IN)   ::  tau(3,nop)
       ! - local scalars -
       INTEGER               ::  i,j,k,nkpt
       INTEGER               ::  ikpt,ikpt0,nkpti
@@ -43,6 +44,11 @@
       REAL,ALLOCATABLE      ::  rarr(:)
       LOGICAL               ::  ldum
 
+      IF (sum(kpts%nkpt3).EQ.0) THEN
+         CALL divi(kpts%nkpt,cell%bmat,input%film,sym%nop,
+     &             sym%nop2,kpts%nkpt3)
+      END IF
+
       nkpt=kpts%nkpt3(1)*kpts%nkpt3(2)*kpts%nkpt3(3)
       ALLOCATE( bk(3,nkpt),bkhlp(3,nkpt) )
 
@@ -59,22 +65,22 @@
       
       IF( ikpt .ne. nkpt) STOP 'failure: number of k-points'
 
-      IF( invs .or. l_soc ) THEN
-        nsym = nop
+      IF( sym%invs .or. l_soc ) THEN
+        nsym = sym%nop
       ELSE
-        nsym = 2*nop
+        nsym = 2*sym%nop
       END IF
       
       ALLOCATE( rot(3,3,nsym),rtau(3,nsym) )
 
-      DO i=1,nop
-         rot(:,:,i) = mrot(:,:,i)
-        rtau(  :,i) = tau(:,i)
+      DO i=1,sym%nop
+         rot(:,:,i) = sym%mrot(:,:,i)
+        rtau(  :,i) = sym%tau(:,i)
       END DO
 
-      DO i = nop+1,nsym
-         rot(:,:,i) =  rot(:,:,i-nop)
-        rtau(  :,i)   = rtau(  :,i-nop)
+      DO i = sym%nop+1,nsym
+         rot(:,:,i) =  rot(:,:,i-sym%nop)
+        rtau(  :,i)   = rtau(  :,i-sym%nop)
       END DO
 
       IF(any(rot(:,:,1)-reshape((/1,0,0,0,1,0,0,0,1/),(/3,3/)).ne.0))
@@ -84,8 +90,8 @@
 
       invtab = 0
 
-      DO i = 1,nop
-        DO j = 1,nop
+      DO i = 1,sym%nop
+        DO j = 1,sym%nop
 
           IF(    all(    matmul(rot(:,:,i),rot(:,:,j))
      &               .eq.reshape((/1,0,0,0,1,0,0,0,1/),(/3,3/)))
@@ -102,8 +108,8 @@
       END DO
 
 
-      DO i = nop+1,nsym
-         rrot(:,:,i) = - rrot(:,:,i-nop)
+      DO i = sym%nop+1,nsym
+         rrot(:,:,i) = - rrot(:,:,i-sym%nop)
       END DO
 
       ALLOCATE ( kptp(nkpt),symkpt(nkpt),rarr(3),iarr2(3),iarr(nkpt) )

main/fleur.F90

@@ -401,7 +401,7 @@ CONTAINS
        CALL forcetheo%postprocess()
 
        IF ((input%gw.GT.0).AND.(mpi%irank.EQ.0)) THEN
-          CALL writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,results,eig_id,oneD,sphhar,stars,vacuum)
+          CALL writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DIMENSION,results,eig_id,oneD,sphhar,stars,vacuum)
        END IF
 
        CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)

main/fleur_arguments.F90

@@ -29,6 +29,9 @@ MODULE m_fleur_arguments
 #ifdef CPP_SCALAPACK
        //",scalapack"&
 #endif
+#ifdef CPP_ELPA_ONENODE
+       //",elpa_1node"&
+#endif
 #ifdef CPP_ELPA
        //",elpa"&
 #endif