Line data    Source code

       1             : !-------------------------------------------------------------------------------
       2             : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3             : ! This file is part of FLEUR and available as free software under the conditions
       4             : ! of the MIT license as expressed in the LICENSE file in more detail.
       5             : !--------------------------------------------------------------------------------
       6             : 
       7             : MODULE m_elpa_onenode
       8             : CONTAINS
       9           0 :    SUBROUTINE elpa_diag_onenode(hmat, smat, ne, eig, ev)
      10             :       !
      11             :       !----------------------------------------------------
      12             :       ! Sigensystem solver
      13             :       !  Uses the ELPA (1 node version)
      14             :       !
      15             :       !
      16             :       ! hmat ..... Hamiltonian matrix
      17             :       ! smat ..... overlap matrix
      18             :       ! ne ....... number of ev's searched (and found) on this node
      19             :       !            On input, overall number of ev's searched,
      20             :       !            On output, local number of ev's found
      21             :       ! eig ...... eigenvalues, output
      22             :       ! ev ....... eigenvectors, output
      23             :       !
      24             :       ! U.Alekseeva     Nov. 2018
      25             :       !----------------------------------------------------
      26             :       USE m_juDFT
      27             :       USE m_types_mat
      28             : #ifdef CPP_ELPA_ONENODE
      29             :       USE elpa
      30             : 
      31             : #endif
      32             :       IMPLICIT NONE
      33             : 
      34             :       CLASS(t_mat), INTENT(INOUT)    :: hmat, smat
      35             :       CLASS(t_mat), ALLOCATABLE, INTENT(OUT)::ev
      36             :       REAL, INTENT(OUT)              :: eig(:)
      37             :       INTEGER, INTENT(INOUT)         :: ne
      38             : 
      39             : #ifdef CPP_ELPA_ONENODE
      40             :       !...  Local variables
      41             :       !
      42             :       INTEGER           :: err
      43             :       REAL, ALLOCATABLE  :: eig2(:)
      44             :       TYPE(t_mat)       :: ev_dist
      45             :       INTEGER           :: kernel
      46             :       CLASS(elpa_t), pointer :: elpa_obj
      47             : 
      48             :       call timestart("ELPA 2018 one-node")
      49             : 
      50             : 
      51             :       err = elpa_init(20180525)
      52             :       elpa_obj => elpa_allocate()
      53             : 
      54             :       ALLOCATE (eig2(hmat%matsize1), stat=err) ! The eigenvalue array
      55             :       IF (err .NE. 0) CALL juDFT_error('Failed to allocated "eig2"', calledby='elpa')
      56             : 
      57             :       CALL ev_dist%init(hmat)! Eigenvectors
      58             :       IF (err .NE. 0) CALL juDFT_error('Failed to allocated "ev_dist"', calledby='elpa')
      59             : 
      60             :       CALL elpa_obj%set("na", hmat%matsize1, err)
      61             :       CALL elpa_obj%set("nev", ne, err)
      62             :       CALL elpa_obj%set("local_nrows", hmat%matsize1, err)
      63             :       CALL elpa_obj%set("local_ncols", hmat%matsize2, err)
      64             :       CALL elpa_obj%set("nblk", hmat%matsize1, err)
      65             :       CALL elpa_obj%set("blacs_context", -1, err)
      66             : #ifdef CPP_GPU
      67             :       CALL elpa_obj%set("gpu", 1, err)
      68             : #endif
      69             :       err = elpa_obj%setup()
      70             :       call elpa_obj%get("solver", kernel)
      71             :       print *, "elpa uses "//elpa_int_value_to_string("solver", kernel)//" solver"
      72             : 
      73             :       CALL hmat%add_transpose(hmat)
      74             :       CALL smat%add_transpose(smat)
      75             : 
      76             :       IF (hmat%l_real) THEN
      77             :          CALL elpa_obj%generalized_eigenvectors(hmat%data_r, smat%data_r, eig2, ev_dist%data_r, .FALSE., err)
      78             :       ELSE
      79             :          CALL elpa_obj%generalized_eigenvectors(hmat%data_c, smat%data_c, eig2, ev_dist%data_c, .FALSE., err)
      80             :       ENDIF
      81             : 
      82             : 
      83             :       CALL elpa_deallocate(elpa_obj)
      84             :       CALL elpa_uninit()
      85             :       ! END of ELPA stuff
      86             : 
      87             :       eig(1:ne) = eig2(1:ne)
      88             :       DEALLOCATE (eig2)
      89             : 
      90             :       ALLOCATE (t_mat::ev)
      91             :       CALL ev%alloc(hmat%l_real, hmat%matsize1, ne)
      92             :       CALL ev%copy(ev_dist, 1, 1)
      93             : 
      94             : 
      95             : #endif
      96           0 :       call timestop("ELPA 2018 one-node")
      97             : 
      98           0 :    END SUBROUTINE elpa_diag_onenode
      99             : END MODULE m_elpa_onenode