LCOV - code coverage report
Current view: top level - diagonalization - elemental.F90 (source / functions) Hit Total Coverage
Test: combined.info Lines: 0 2 0.0 %
Date: 2019-09-08 04:53:50 Functions: 0 1 0.0 %

          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_elemental
       8             :    PRIVATE
       9             :    !Module to call the elemental library for parallel diagonalization
      10             :    !complex only version at present!
      11             : #ifdef CPP_ELEMENTAL      
      12             : ! This is the interface defined in fleur_elemental.cpp
      13             : interface 
      14             :  subroutine fl_el_initialize(n,hmat,smat,mpi_com) bind (c)
      15             :    use, intrinsic :: iso_c_binding
      16             :    integer(kind=c_int),value                              :: n,mpi_com
      17             :    complex(kind=c_double_complex),dimension(*),intent(in) :: hmat,smat
      18             :  end subroutine
      19             : end interface
      20             : 
      21             : interface
      22             :  subroutine fl_el_diagonalize(neig,direct,nex,deg,tol,mode,opt,z) bind (c)
      23             :    use, intrinsic :: iso_c_binding
      24             :    integer(kind=c_int),value :: neig,direct,nex,deg,mode,opt
      25             :    real(kind=c_double),value :: tol
      26             :    complex(kind=c_double_complex),dimension(*),intent(in):: z
      27             :  end subroutine
      28             : end interface
      29             : 
      30             : interface
      31             :  subroutine fl_el_eigenvalues(neig,eig) bind (c)
      32             :    use, intrinsic :: iso_c_binding
      33             :    integer(kind=c_int),value                   :: neig
      34             :    real(kind=c_double),dimension(*),intent(out):: eig
      35             :  end subroutine
      36             : end interface
      37             : 
      38             : interface
      39             :  subroutine fl_el_eigenvectors(neig,eig,z) bind (c)
      40             :    use, intrinsic :: iso_c_binding
      41             :    integer(kind=c_int),value                             :: neig
      42             :    real(kind=c_double),dimension(*),intent(out)           :: eig
      43             :    complex(kind=c_double_complex),dimension(*),intent(out):: z
      44             :  end subroutine
      45             : end interface
      46             : #endif
      47             :  PUBLIC elemental
      48             : 
      49             :  CONTAINS
      50             : 
      51           0 :  SUBROUTINE elemental(m,n,SUB_COMM,a,b,z,eig,num,direct)
      52             : ! 
      53             : !----------------------------------------------------
      54             : !- Parallel eigensystem solver - driver routine based on chani; dw'12
      55             : !
      56             : ! m ........ actual (=leading) dimension of full a & b matrices
      57             : !            must be problem size, as input a, b  are one-dimensional
      58             : !            and shall be redistributed to two-dimensional matrices
      59             : !            actual (=leading) dimension of eigenvector z(,)
      60             : ! n ........ number of columns of full (sub)matrix ( about n/np)
      61             : ! SUB_COMM.. communicator for MPI
      62             : ! a,b   .... packed (sub)matrices, here expanded to non-packed
      63             : ! z,eig .... eigenvectors and values, output
      64             : ! num ...... number of ev's searched (and found) on this node
      65             : !            On input, overall number of ev's searched,
      66             : !            On output, local number of ev's found
      67             : !
      68             : !----------------------------------------------------
      69             : !
      70             :    use m_juDFT
      71             :    IMPLICIT NONE
      72             :    INTEGER, INTENT (IN)                  :: m,n,direct
      73             :    INTEGER, INTENT (IN)                  :: SUB_COMM
      74             :    INTEGER, INTENT (INOUT)               :: num
      75             :    REAL,    INTENT   (OUT)               :: eig(:)
      76             :    COMPLEX, ALLOCATABLE, INTENT (INOUT)  :: a(:),b(:)
      77             :    COMPLEX,              INTENT (INOUT)  :: z(:,:)
      78             : 
      79             :    INTEGER ::neig,nex,deg,mode,opt
      80             :    REAL    :: tol
      81             :    INTEGER :: isize,ierr
      82             : #ifdef CPP_ELEMENTAL
      83             :    !Initialize the matrices in elemental
      84             :    CALL fl_el_initialize(m,a,b,SUB_COMM)
      85             :    DEALLOCATE(a,b)
      86             : 
      87             :    !call diagonalization
      88             :    neig=num
      89             :    nex=40
      90             :    deg=15
      91             :    tol=1E-8
      92             :    mode=0 !random vectors!?
      93             :    opt=1 !opt multiple
      94             : 
      95             :    print*, "Elemental: seeking",neig," eigenvalues with direct:",direct
      96             :    call fl_el_diagonalize(neig,direct,nex,deg,tol,mode,opt,z(:m,:))
      97             : 
      98             :    CALL MPI_COMM_SIZE(SUB_COMM,isize,ierr)
      99             :    num=min(size(z,2),neig/isize)
     100             :    print*, "Elemental provides ",num," local eigenvalues"
     101             : 
     102             :    call fl_el_eigenvectors(num,eig,z(:m,:))
     103             : 
     104             : #endif
     105           0 :   END subroutine
     106             :   END module

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