elpa2.F90 27.5 KB
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!   This file is part of ELPA.
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!
!    The ELPA library was originally created by the ELPA consortium,
!    consisting of the following organizations:
!
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!    - Max Planck Computing and Data Facility (MPCDF), fomerly known as
!      Rechenzentrum Garching der Max-Planck-Gesellschaft (RZG),
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!    - Bergische Universität Wuppertal, Lehrstuhl für angewandte
!      Informatik,
!    - Technische Universität München, Lehrstuhl für Informatik mit
!      Schwerpunkt Wissenschaftliches Rechnen ,
!    - Fritz-Haber-Institut, Berlin, Abt. Theorie,
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!    - Max-Plack-Institut für Mathematik in den Naturwissenschaften,
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!      Leipzig, Abt. Komplexe Strukutren in Biologie und Kognition,
!      and
!    - IBM Deutschland GmbH
!
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!    This particular source code file contains additions, changes and
Andreas Marek's avatar
Andreas Marek committed
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!    enhancements authored by Intel Corporation which is not part of
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!    the ELPA consortium.
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!
!    More information can be found here:
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!    http://elpa.mpcdf.mpg.de/
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!
!    ELPA is free software: you can redistribute it and/or modify
!    it under the terms of the version 3 of the license of the
!    GNU Lesser General Public License as published by the Free
!    Software Foundation.
!
!    ELPA is distributed in the hope that it will be useful,
!    but WITHOUT ANY WARRANTY; without even the implied warranty of
!    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!    GNU Lesser General Public License for more details.
!
!    You should have received a copy of the GNU Lesser General Public License
!    along with ELPA.  If not, see <http://www.gnu.org/licenses/>
!
!    ELPA reflects a substantial effort on the part of the original
!    ELPA consortium, and we ask you to respect the spirit of the
!    license that we chose: i.e., please contribute any changes you
!    may have back to the original ELPA library distribution, and keep
!    any derivatives of ELPA under the same license that we chose for
!    the original distribution, the GNU Lesser General Public License.
!
!
! ELPA1 -- Faster replacements for ScaLAPACK symmetric eigenvalue routines
!
! Copyright of the original code rests with the authors inside the ELPA
! consortium. The copyright of any additional modifications shall rest
! with their original authors, but shall adhere to the licensing terms
! distributed along with the original code in the file "COPYING".



! ELPA2 -- 2-stage solver for ELPA
!
! Copyright of the original code rests with the authors inside the ELPA
! consortium. The copyright of any additional modifications shall rest
! with their original authors, but shall adhere to the licensing terms
! distributed along with the original code in the file "COPYING".


#include "config-f90.h"
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!> \brief Fortran module which provides the routines to use the 2-stage ELPA solver
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module ELPA2

! Version 1.1.2, 2011-02-21

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  use elpa_utilities
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  use elpa1, only : elpa_print_times, time_evp_back, time_evp_fwd, time_evp_solve
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  use elpa2_utilities
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  implicit none

  PRIVATE ! By default, all routines contained are private

  ! The following routines are public:

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  public :: solve_evp_real_2stage_double               !< old, deprecated interface: Driver routine for real double-precision eigenvalue problem. will be deleted at some point
  public :: solve_evp_complex_2stage_double            !< old, deprecated interface: Driver routine for complex double-precision eigenvalue problem. will be deleted at some point
  public :: elpa_solve_evp_real_2stage_double          !< Driver routine for real double-precision 2-stage eigenvalue problem
  public :: elpa_solve_evp_complex_2stage_double       !< Driver routine for complex double-precision 2-stage eigenvalue problem
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!-------------------------------------------------------------------------------
!>  \brief solve_evp_real_2stage: Old, deprecated interface for elpa_solve_evp_real_2stage_double
!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useQR (optional)                     use QR decomposition
!>  \param useGPU (optional)                    decide whether to use GPUs or not

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!>
!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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  interface solve_evp_real_2stage
    module procedure solve_evp_real_2stage_double
  end interface

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!-------------------------------------------------------------------------------
!>  \brief elpa_solve_evp_real_2stage_double: Fortran function to solve the real double-precision eigenvalue problem with a 2 stage approach. This is called by "elpa_solve_evp_real_double"
!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useQR (optional)                     use QR decomposition
!>  \param useGPU (optional)                    decide whether to use GPUs or not
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!>
!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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  interface elpa_solve_evp_real_2stage_double
    module procedure solve_evp_real_2stage_double
  end interface

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!-------------------------------------------------------------------------------
!>  \brief solve_evp_complex_2stage: Old, deprecated interface for elpa_solve_evp_complex_2stage_double
!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useGPU (optional)                    decide whether to use GPUs or not
!>
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!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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  interface solve_evp_complex_2stage
    module procedure solve_evp_complex_2stage_double
  end interface

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!-------------------------------------------------------------------------------
!>  \brief elpa_solve_evp_complex_2stage_double: Fortran function to solve the complex double-precision eigenvalue problem with a 2 stage approach. This is called by "elpa_solve_evp_complex_double"
!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useGPU (optional)                    decide whether to use GPUs or not
!>
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!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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  interface elpa_solve_evp_complex_2stage_double
    module procedure solve_evp_complex_2stage_double
  end interface

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#ifdef WANT_SINGLE_PRECISION_REAL
  public :: solve_evp_real_2stage_single
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  public :: elpa_solve_evp_real_2stage_single
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#endif

#ifdef WANT_SINGLE_PRECISION_COMPLEX
  public :: solve_evp_complex_2stage_single
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  public :: elpa_solve_evp_complex_2stage_single
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#endif

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#ifdef WANT_SINGLE_PRECISION_REAL
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!-------------------------------------------------------------------------------
!>  \brief elpa_solve_evp_real_2stage_single: Fortran function to solve the real single-precision eigenvalue problem with a 2 stage approach. This is called by "elpa_solve_evp_real_single"
!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useQR (optional)                     use QR decomposition
!>  \param useGPU (optional)                    decide whether to use GPUs or not
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!>
!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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  interface elpa_solve_evp_real_2stage_single
    module procedure solve_evp_real_2stage_single
  end interface
#endif

#ifdef WANT_SINGLE_PRECISION_COMPLEX
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!-------------------------------------------------------------------------------
!>  \brief elpa_solve_evp_complex_2stage_single: Fortran function to solve the complex double-precision eigenvalue problem with a 2 stage approach. This is called by "elpa_solve_evp_complex_single"
!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useGPU (optional)                    decide whether to use GPUs or not
!>
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!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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  interface elpa_solve_evp_complex_2stage_single
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    module procedure solve_evp_complex_2stage_single
  end interface
#endif
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  contains
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#define DOUBLE_PRECISION_REAL
#define REALCASE 1
#define DOUBLE_PRECISION 1
#include "precision_macros.h"     
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!-------------------------------------------------------------------------------
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!>  \brief solve_evp_real_2stage_double: Fortran function to solve the double-precision real eigenvalue problem with a 2 stage approach
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!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useQR (optional)                     use QR decomposition
!>  \param useGPU (optional)                    decide whether to use GPUs or not
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!>
!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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#include "elpa2_template.X90"
#undef REALCASE
#undef DOUBLE_PRECISION
#undef DOUBLE_PRECISION_REAL
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#ifdef WANT_SINGLE_PRECISION_REAL
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#define REALCASE 1
#define SINGLE_PRECISION 1
#include "precision_macros.h"     
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!-------------------------------------------------------------------------------
!>  \brief solve_evp_real_2stage_single: Fortran function to solve the single-precision real eigenvalue problem with a 2 stage approach
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!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>
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!>  \param useQR (optional)                     use QR decomposition
!>  \param useGPU (optional)                    decide whether GPUs should be used or not
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!>
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!>  \result success                             logical, false if error occured
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!-------------------------------------------------------------------------------
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#include "elpa2_template.X90"
#undef REALCASE
#undef SINGLE_PRECISION
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#endif /* WANT_SINGLE_PRECISION_REAL */

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#define DOUBLE_PRECISION_COMPLEX 1
#define COMPLEXCASE 1
#define DOUBLE_PRECISION 1
#include "precision_macros.h"     
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!>  \brief solve_evp_complex_2stage_double: Fortran function to solve the double-precision complex eigenvalue problem with a 2 stage approach
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!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
!>  \param THIS_REAL_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
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!>  \param useGPU (optional)                    decide whether GPUs should be used or not
!>
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!>
!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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#include "elpa2_template.X90"
#undef COMPLEXCASE
#undef DOUBLE_PRECISION
#undef DOUBLE_PRECISION_COMPLEX
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#ifdef WANT_SINGLE_PRECISION_COMPLEX
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#define COMPLEXCASE 1
#define SINGLE_PRECISION 1
#include "precision_macros.h"     
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!>  \brief solve_evp_complex_2stage_single: Fortran function to solve the single-precision complex eigenvalue problem with a 2 stage approach
!>
!>  Parameters
!>
!>  \param na                                   Order of matrix a
!>
!>  \param nev                                  Number of eigenvalues needed
!>
!>  \param a(lda,matrixCols)                    Distributed matrix for which eigenvalues are to be computed.
!>                                              Distribution is like in Scalapack.
!>                                              The full matrix must be set (not only one half like in scalapack).
!>                                              Destroyed on exit (upper and lower half).
!>
!>  \param lda                                  Leading dimension of a
!>
!>  \param ev(na)                               On output: eigenvalues of a, every processor gets the complete set
!>
!>  \param q(ldq,matrixCols)                    On output: Eigenvectors of a
!>                                              Distribution is like in Scalapack.
!>                                              Must be always dimensioned to the full size (corresponding to (na,na))
!>                                              even if only a part of the eigenvalues is needed.
!>
!>  \param ldq                                  Leading dimension of q
!>
!>  \param nblk                                 blocksize of cyclic distribution, must be the same in both directions!
!>
!>  \param matrixCols                           local columns of matrix a and q
!>
!>  \param mpi_comm_rows                        MPI communicator for rows
!>  \param mpi_comm_cols                        MPI communicator for columns
!>  \param mpi_comm_all                         MPI communicator for the total processor set
!>
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!>  \param THIS_COMPLEX_ELPA_KERNEL_API (optional) specify used ELPA2 kernel via API
!>  \param useGPU (optional)                   decide whether GPUs should be used or not
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!>
!>  \result success                             logical, false if error occured
!-------------------------------------------------------------------------------
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#include "elpa2_template.X90"
#undef COMPLEXCASE
#undef SINGLE_PRECISION
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#endif /* WANT_SINGLE_PRECISION_COMPLEX */
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end module ELPA2