Line data    Source code

       1              : module m_writeout
       2              :    use m_types_solver
       3              :    private
       4              :    type, extends(t_solver):: t_solver_debugout
       5              :    contains
       6              :       procedure        :: solve_gev => diag_writeout  !solver for generalized eigenvalue problem
       7              :    end type
       8              :    public :: t_solver_debugout, get_solver_debugout
       9              : contains
      10          104 :    function get_solver_debugout() result(solver)
      11              :       type(t_solver_debugout), pointer::solver
      12          104 :       allocate (solver)
      13          104 :       solver%name = "debugout"
      14          104 :       solver%available = .true.
      15          104 :       solver%parallel = .true.
      16          104 :       solver%serial = .true.
      17          104 :       solver%generalized = .true.
      18          104 :       solver%standard = .false.
      19          104 :       solver%single_precision = .false.
      20          104 :       solver%transform = .false.
      21          104 :       solver%GPU = .false.
      22          104 :    end function
      23              : 
      24            0 :    subroutine diag_writeout(self, hmat, smat, ne, eig, zmat, ikpt)
      25              :       !Dummy diver: does not solve actual eigenvalue problem but simply returns a set of orthogonal vectors.
      26              :       !Could be useful for performance testing workloads in which we do not want to look at the diagonalization.
      27              :       ! A Cholesky decomp is still done to be able to do a back transform so that the resulting vector are orthonormal
      28              :       ! with respect to overlapp matrix.
      29              : 
      30              :       use m_types_mat
      31              :       use m_judft
      32              :       use m_io_matrix
      33              :       use m_types_mpimat
      34              : #ifdef CPP_MPI
      35              :       use mpi
      36              : #endif
      37              : 
      38              :       implicit none
      39              :       class(t_solver_debugout)      :: self
      40              :       class(t_mat), intent(INOUT) :: hmat, smat
      41              :       integer, intent(INOUT) :: ne
      42              :       class(t_mat), allocatable, intent(OUT)   :: zmat
      43              :       real, intent(OUT)   :: eig(:)
      44              :       integer, intent(IN) :: ikpt
      45              : 
      46              :       !small subroutine that does only wite the matrix to a file
      47              :       integer:: i, ii, irank, ierr, matsize
      48              :       character(len=20)::filename
      49              : #ifdef CPP_MPI
      50            0 :       call MPI_COMM_RANK(MPI_COMM_WORLD, irank, ierr)
      51              : #else
      52              :       irank = 0
      53              : #endif
      54              : 
      55              :       select type (hmat)
      56              :       type is (t_mpimat)
      57            0 :          matsize = hmat%global_size1
      58              :       class default
      59            0 :          matsize = hmat%matsize1
      60              :       end select
      61              :       !First write binary file
      62              : #ifdef CPP_HDF
      63            0 :       i = open_matrix(hmat%l_real, matsize, 2, 2, "hs_mat")
      64              : #else
      65              :       i = open_matrix(hmat%l_real, hmat%matsize1, 1, 2, "hs_mat")
      66              : #endif
      67            0 :       call write_matrix(hmat, 1, i)
      68            0 :       call write_matrix(smat, 2, i)
      69            0 :       call close_matrix(i)
      70              : 
      71              :       !Now the formatted matrix
      72            0 :       write (filename, "(a,i0)") "hmat", irank
      73            0 :       open (999, file=trim(filename))
      74            0 :       write (filename, "(a,i0)") "smat", irank
      75            0 :       open (998, file=trim(filename))
      76            0 :       do i = 1, hmat%matsize2
      77            0 :          do ii = 1, hmat%matsize1
      78            0 :             if (hmat%l_real) then
      79            0 :                write (999, "(2i6,f15.6)") ii, i, hmat%data_r(ii, i)
      80            0 :                write (998, "(2i6,f15.6)") ii, i, smat%data_r(ii, i)
      81              :             else
      82            0 :                write (999, "(2i6,2f15.6)") ii, i, hmat%data_c(ii, i)
      83            0 :                write (998, "(2i6,2f15.6)") ii, i, smat%data_c(ii, i)
      84              :             end if
      85              :          end do
      86              :       end do
      87            0 :       close (999)
      88            0 :       close (998)
      89              : #ifdef CPP_MPI
      90            0 :       call MPI_BARRIER(MPI_COMM_WORLD, ierr)
      91              : #endif
      92            0 :       call judft_error("STOP in eigen_diag:debug_diag")
      93            0 :    end subroutine diag_writeout
      94            0 : end module m_writeout