add support for __ELPA3 (elpa-2015.11.001) (Hans, Vedran).

svn-origin-rev: 16351

Author: vondele

src/cp2k_info.F

@@ -113,9 +113,10 @@ FUNCTION cp2k_flags() RESULT(flags)
 #endif
 #if defined(__ELPA)
     flags=TRIM(flags)//" elpa"
-#endif
-#if defined(__ELPA2)
+#elif defined(__ELPA2)
     flags=TRIM(flags)//" elpa2"
+#elif defined(__ELPA3)
+    flags=TRIM(flags)//" elpa3"
 #endif
 #if defined(__parallel)
     flags=TRIM(flags)//" parallel"

src/fm/cp_fm_diag.F

@@ -28,7 +28,8 @@ MODULE cp_fm_diag
                                              cp_fm_upper_to_full
   USE cp_fm_struct,                    ONLY: cp_fm_struct_create,&
                                              cp_fm_struct_release,&
-                                             cp_fm_struct_type
+                                             cp_fm_struct_type,&
+                                             cp_fm_struct_get
   USE cp_fm_types,                     ONLY: cp_fm_create,&
                                              cp_fm_release,&
                                              cp_fm_get_info,&
@@ -52,7 +53,7 @@ MODULE cp_fm_diag
                                              ieee_all
 #endif
 
-#if defined (__ELPA)  || defined(__ELPA2)
+#if defined (__ELPA) || defined(__ELPA2) || defined(__ELPA3)
   USE ELPA2, ONLY: solve_evp_real_2stage
 #endif
 
@@ -111,7 +112,7 @@ SUBROUTINE diag_init(diag_lib,switched,k_elpa)
     IF(try_library) THEN
         IF(diag_lib.EQ."ELPA") THEN
 
-#if defined (__ELPA)  || defined (__ELPA2)
+#if defined (__ELPA) || defined (__ELPA2) || defined (__ELPA3)
             diag_type = 3
 #else
           ! ELPA library not linked, switch to SL
@@ -919,18 +920,19 @@ SUBROUTINE cp_fm_elpa(matrix,eigenvectors,eigenvalues)
       routineP = moduleN//':'//routineN
 
     INTEGER                                  :: handle
-#if defined(__SCALAPACK) && (defined(__ELPA) || defined (__ELPA2))
+#if defined(__SCALAPACK) && (defined(__ELPA) || defined (__ELPA2) || defined(__ELPA3))
     INTEGER                                  :: comm_col, comm_row, group, &
-                                                mypcol, &
-                                                myprow, n, n_rows, nblk, neig
+                                                mypcol, myprow, n, &
+                                                n_rows, n_cols, &
+                                                nblk, neig
     LOGICAL                                  :: success
     REAL(KIND=dp), DIMENSION(:), POINTER     :: eval
     REAL(KIND=dp), DIMENSION(:, :), POINTER  :: m, v
     TYPE(cp_blacs_env_type), POINTER         :: context
 #endif
 
     CALL timeset(routineN,handle)
-#if defined(__SCALAPACK) && (defined(__ELPA) || defined (__ELPA2))
+#if defined(__SCALAPACK) && (defined(__ELPA) || defined (__ELPA2) || defined (__ELPA3))
 
     success = .TRUE.
 
@@ -953,23 +955,29 @@ SUBROUTINE cp_fm_elpa(matrix,eigenvectors,eigenvalues)
     ! elpa needs the full matrix
     CALL cp_fm_upper_to_full(matrix,eigenvectors)
 
-    n_rows = matrix%matrix_struct%local_leading_dimension
-    nblk = matrix%matrix_struct%nrow_block
+    CALL cp_fm_struct_get(matrix%matrix_struct,&
+       local_leading_dimension=n_rows,&
+       ncol_local=n_cols,&
+       nrow_block=nblk)
+
     neig = SIZE(eigenvalues,1)
     ! the full eigenvalues vector is needed
     ALLOCATE(eval(n))
 
     ! Calculate eigenvalues/eigenvectors
 #if defined (__ELPA)
     CALL solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,comm_row,comm_col,group)
-
-#else
+#elif defined (__ELPA2)
     success = solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,comm_row,comm_col,group,&
               THIS_REAL_ELPA_KERNEL_API=kernel_type,useQR=.FALSE.)
-     IF(.NOT.success)&
-        CPABORT("ELPA failed to diagonalize a matrix")
+#else
+    success = solve_evp_real_2stage(n,neig,m,n_rows,eval,v,n_rows,nblk,n_cols,comm_row,comm_col,group,&
+              THIS_REAL_ELPA_KERNEL_API=kernel_type,useQR=.FALSE.)
 #endif
 
+    IF(.NOT.success)&
+       CPABORT("ELPA failed to diagonalize a matrix")
+
     eigenvalues(1:neig) = eval(1:neig)
 
     DEALLOCATE(eval)

tools/toolchain/checksums.sha256

@@ -3,6 +3,7 @@
 b58694e545d51cde5756a894f53107e3d9e469360e1d92e7f6892b55ebc0bebf *cmake-3.1.1.tar.gz
 d4a028fddb64a7c1454f08b930525cce0207893c6c770cb7bf92ab6f5d44bd78 *elpa-2013.11.008.tar.gz
 f45f8aa78c8fbe6612dc0509a6c8b9ecfc09d1e558680eecec83ada24a931db3 *elpa-2015.05.001.tar.gz
+81c08a7f5e6dfbd63251e610b64d455bafa5a80062ad75f150421a2933ba3814 *elpa-2015.11.001.tar.gz
 8f0cde90929bc05587c3368d2f15cd0530a60b8a9912a8e2979a72dbe5af0982 *fftw-3.3.4.tar.gz
 c6e6b2b5958a3670acf727b2aed43f16a68ece6cf87eb6de489e90e12a3da4a6 *hwloc-1.11.0.tar.gz
 9ad8f0d3f3fb5521db49f2dd716463b8fb2b6bc9dc386a9956b8c6144f726352 *lapack-3.5.0.tgz

tools/toolchain/install_cp2k_toolchain.sh

@@ -25,7 +25,7 @@ lapack_ver=3.5.0
 libxc_ver=2.2.2
 libint_ver=1.1.4
 fftw_ver=3.3.4
-elpa_ver=2015.05.001
+elpa_ver=2015.11.001
 cmake_ver=3.1.1
 parmetis_ver=4.0.2
 scotch_ver=6.0.0
@@ -563,7 +563,7 @@ fi
 # Unfortunately, we need two separate include dirs for ELPA w/wo threading.
 P1="-I\$(CP2KINSTALLDIR)/include/elpa_openmp-${elpa_ver}/modules"
 P2="-I\$(CP2KINSTALLDIR)/include/elpa-${elpa_ver}/modules"
-DFLAGS="${DFLAGS} IF_MPI(-D__ELPA2 IF_OMP(${P1},${P2}),)"
+DFLAGS="${DFLAGS} IF_MPI(-D__ELPA3 IF_OMP(${P1},${P2}),)"
 LIBS="IF_MPI(IF_OMP(-lelpa_openmp,-lelpa),) ${LIBS}"