Topelitz test also for single precision

Makefile.am

@@ -470,6 +470,11 @@ elpa2_test_real_single_precision@SUFFIX@_LDADD = $(build_lib)
 elpa2_test_real_single_precision@SUFFIX@_FCFLAGS = $(AM_FCFLAGS) @FC_MODOUT@private_modules @FC_MODINC@private_modules
 EXTRA_elpa2_test_real_single_precision@SUFFIX@_DEPENDENCIES = test/Fortran/elpa_print_headers.X90
 
+elpa1_real_toeplitz_single_precision@SUFFIX@_SOURCES = test/Fortran/test_toeplitz_single_precision.F90
+elpa1_real_toeplitz_single_precision@SUFFIX@_LDADD = $(build_lib)
+elpa1_real_toeplitz_single_precision@SUFFIX@_FCFLAGS = $(AM_FCFLAGS) @FC_MODOUT@private_modules @FC_MODINC@private_modules
+EXTRA_elpa1_real_toeplitz_single_precision@SUFFIX@_DEPENDENCIES = test/Fortran/elpa_print_headers.X90
+
 elpa2_test_real_default_single_precision@SUFFIX@_SOURCES = test/Fortran/test_real2_default.F90
 elpa2_test_real_default_single_precision@SUFFIX@_LDADD = $(build_lib)
 #elpa2_test_real_default_single_precision@SUFFIX@_LDFLAGS = -static

test/Fortran/test_complex2_default_single.F90

+!    This file is part of ELPA.
+!
+!    The ELPA library was originally created by the ELPA consortium,
+!    consisting of the following organizations:
+!
+!    - Max Planck Computing and Data Facility (MPCDF), formerly known as
+!      Rechenzentrum Garching der Max-Planck-Gesellschaft (RZG),
+!    - Bergische Universität Wuppertal, Lehrstuhl für angewandte
+!      Informatik,
+!    - Technische Universität München, Lehrstuhl für Informatik mit
+!      Schwerpunkt Wissenschaftliches Rechnen ,
+!    - Fritz-Haber-Institut, Berlin, Abt. Theorie,
+!    - Max-Plack-Institut für Mathematik in den Naturwissenschaften,
+!      Leipzig, Abt. Komplexe Strukutren in Biologie und Kognition,
+!      and
+!    - IBM Deutschland GmbH
+!
+!
+!    More information can be found here:
+!    http://elpa.mpcdf.mpg.de/
+!
+!    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.
+!
+!
+#include "config-f90.h"
+!>
+!> Fortran test programm to demonstrates the use of
+!> ELPA 2 complex case library.
+!> If "HAVE_REDIRECT" was defined at build time
+!> the stdout and stderr output of each MPI task
+!> can be redirected to files if the environment
+!> variable "REDIRECT_ELPA_TEST_OUTPUT" is set
+!> to "true".
+!>
+!> By calling executable [arg1] [arg2] [arg3] [arg4]
+!> one can define the size (arg1), the number of
+!> Eigenvectors to compute (arg2), and the blocking (arg3).
+!> If these values are not set default values (4000, 1500, 16)
+!> are choosen.
+!> If these values are set the 4th argument can be
+!> "output", which specifies that the EV's are written to
+!> an ascii file.
+!>
+!> The complex ELPA 2 kernel is set as the default kernel.
+!> However, this can be overriden by setting
+!> the environment variable "COMPLEX_ELPA_KERNEL" to an
+!> appropiate value.
+!>
+program test_complex2_default_kernel_single_precision
+
+!-------------------------------------------------------------------------------
+! Standard eigenvalue problem - COMPLEX version
+!
+! This program demonstrates the use of the ELPA module
+! together with standard scalapack 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".
+!-------------------------------------------------------------------------------
+   use precision
+   use ELPA1
+   use ELPA2
+   use mod_check_for_gpu, only : check_for_gpu
+   use elpa_utilities, only : error_unit
+
+#ifdef WITH_OPENMP
+   use test_util
+#endif
+
+   use mod_read_input_parameters
+   use mod_check_correctness
+   use mod_setup_mpi
+   use mod_blacs_infrastructure
+   use mod_prepare_matrix
+   use elpa_mpi
+#ifdef HAVE_REDIRECT
+  use redirect
+#endif
+
+#ifdef HAVE_DETAILED_TIMINGS
+ use timings
+#endif
+ use output_types
+   implicit none
+
+   !-------------------------------------------------------------------------------
+   ! Please set system size parameters below!
+   ! na:   System size
+   ! nev:  Number of eigenvectors to be calculated
+   ! nblk: Blocking factor in block cyclic distribution
+   !-------------------------------------------------------------------------------
+
+   integer(kind=ik)              :: nblk
+   integer(kind=ik)              :: na, nev
+
+   integer(kind=ik)              :: np_rows, np_cols, na_rows, na_cols
+
+   integer(kind=ik)              :: myid, nprocs, my_prow, my_pcol, mpi_comm_rows, mpi_comm_cols
+   integer(kind=ik)              :: i, mpierr, my_blacs_ctxt, sc_desc(9), info, nprow, npcol
+#ifdef WITH_MPI
+   integer(kind=ik), external    :: numroc
+#endif
+   complex(kind=ck4), parameter   :: CZERO = (0.0_rk4,0.0_rk4), CONE = (1.0_rk4,0.0_rk4)
+   real(kind=rk4), allocatable    :: ev(:), xr(:,:)
+
+   complex(kind=ck4), allocatable :: a(:,:), z(:,:), tmp1(:,:), tmp2(:,:), as(:,:)
+
+   integer(kind=ik)              :: iseed(4096) ! Random seed, size should be sufficient for every generator
+
+   integer(kind=ik)              :: STATUS
+#ifdef WITH_OPENMP
+   integer(kind=ik)              :: omp_get_max_threads,  required_mpi_thread_level, provided_mpi_thread_level
+#endif
+   type(output_t)                :: write_to_file
+   logical                       :: success
+   character(len=8)              :: task_suffix
+   integer(kind=ik)              :: j
+
+   logical                       :: successELPA
+
+   integer(kind=ik)              :: numberOfDevices
+   logical                       :: gpuAvailable
+
+#undef DOUBLE_PRECISION_COMPLEX
+
+   successELPA   = .true.
+   gpuAvailable  = .false.
+
+   call read_input_parameters(na, nev, nblk, write_to_file)
+      !-------------------------------------------------------------------------------
+   !  MPI Initialization
+   call setup_mpi(myid, nprocs)
+
+   gpuAvailable = check_for_gpu(myid, numberOfDevices)
+
+   STATUS = 0
+
+#define COMPLEXCASE
+#include "elpa_print_headers.X90"
+
+#ifdef HAVE_DETAILED_TIMINGS
+
+   ! initialise the timing functionality
+
+#ifdef HAVE_LIBPAPI
+   call timer%measure_flops(.true.)
+#endif
+
+   call timer%measure_allocated_memory(.true.)
+   call timer%measure_virtual_memory(.true.)
+   call timer%measure_max_allocated_memory(.true.)
+
+   call timer%set_print_options(&
+#ifdef HAVE_LIBPAPI
+                print_flop_count=.true., &
+                print_flop_rate=.true., &
+#endif
+                print_allocated_memory = .true. , &
+                print_virtual_memory=.true., &
+                print_max_allocated_memory=.true.)
+
+
+  call timer%enable()
+
+  call timer%start("program: test_complex2_default_kernel_single_precision")
+#endif
+
+   !-------------------------------------------------------------------------------
+   ! Selection of number of processor rows/columns
+   ! We try to set up the grid square-like, i.e. start the search for possible
+   ! divisors of nprocs with a number next to the square root of nprocs
+   ! and decrement it until a divisor is found.
+
+   do np_cols = NINT(SQRT(REAL(nprocs))),2,-1
+      if(mod(nprocs,np_cols) == 0 ) exit
+   enddo
+   ! at the end of the above loop, nprocs is always divisible by np_cols
+
+   np_rows = nprocs/np_cols
+
+   if(myid==0) then
+      print *
+      print '(a)','Standard eigenvalue problem - COMPLEX version'
+      if (gpuAvailable) then
+        print *," with GPU version"
+      endif
+      print *
+      print '(3(a,i0))','Matrix size=',na,', Number of eigenvectors=',nev,', Block size=',nblk
+      print '(3(a,i0))','Number of processor rows=',np_rows,', cols=',np_cols,', total=',nprocs
+      print *
+      print *, "This is an example how ELPA2 chooses a default kernel,"
+#ifdef HAVE_ENVIRONMENT_CHECKING
+      print *, "or takes the kernel defined in the environment variable,"
+#endif
+      print *, "since the ELPA API call does not contain any kernel specification"
+      print *
+      print *, " The settings are: ",trim(get_actual_complex_kernel_name())," as complex kernel"
+      print *
+#ifdef WITH_ONE_SPECIFIC_COMPLEX_KERNEL
+      print *," However, this version of ELPA was build with only one of all the available"
+      print *," kernels, thus it will not be successful to call ELPA with another "
+      print *," kernel than the one specified at compile time!"
+#endif
+      print *," "
+#ifndef HAVE_ENVIRONMENT_CHECKING
+      print *, " Notice that it is not possible with this build to set the "
+      print *, " kernel via an environment variable! To change this re-install"
+      print *, " the library and have a look at the log files"
+#endif
+   endif
+
+   !-------------------------------------------------------------------------------
+   ! Set up BLACS context and MPI communicators
+   !
+   ! The BLACS context is only necessary for using Scalapack.
+   !
+   ! For ELPA, the MPI communicators along rows/cols are sufficient,
+   ! and the grid setup may be done in an arbitrary way as long as it is
+   ! consistent (i.e. 0<=my_prow<np_rows, 0<=my_pcol<np_cols and every
+   ! process has a unique (my_prow,my_pcol) pair).
+
+   call set_up_blacsgrid(mpi_comm_world, my_blacs_ctxt, np_rows, np_cols, &
+                         nprow, npcol, my_prow, my_pcol)
+
+   if (myid==0) then
+     print '(a)','| Past BLACS_Gridinfo.'
+   end if
+
+   ! All ELPA routines need MPI communicators for communicating within
+   ! rows or columns of processes, these are set in get_elpa_communicators.
+
+   mpierr = get_elpa_communicators(mpi_comm_world, my_prow, my_pcol, &
+                                   mpi_comm_rows, mpi_comm_cols)
+
+   if (myid==0) then
+     print '(a)','| Past split communicator setup for rows and columns.'
+   end if
+
+   ! Determine the necessary size of the distributed matrices,
+   ! we use the Scalapack tools routine NUMROC for that.
+
+   call set_up_blacs_descriptor(na ,nblk, my_prow, my_pcol, np_rows, np_cols, &
+                                na_rows, na_cols, sc_desc, my_blacs_ctxt, info)
+
+   if (myid==0) then
+     print '(a)','| Past scalapack descriptor setup.'
+   end if
+   !-------------------------------------------------------------------------------
+   ! Allocate matrices and set up a test matrix for the eigenvalue problem
+
+#ifdef HAVE_DETAILED_TIMINGS
+   call timer%start("set up matrix")
+#endif
+   allocate(a (na_rows,na_cols))
+   allocate(z (na_rows,na_cols))
+   allocate(as(na_rows,na_cols))
+
+   allocate(ev(na))
+   allocate(xr(na_rows,na_cols))
+
+   call prepare_matrix_single(na, myid, sc_desc, iseed, xr, a, z, as)
+
+   deallocate(xr)
+
+
+#ifdef HAVE_DETAILED_TIMINGS
+   call timer%stop("set up matrix")
+#endif
+
+   ! set print flag in elpa1
+   elpa_print_times = .true.
+
+   !-------------------------------------------------------------------------------
+   ! Calculate eigenvalues/eigenvectors
+
+   if (myid==0) then
+     print '(a)','| Entering two-stage ELPA solver ... '
+     print *
+   end if
+
+
+   ! ELPA is called without any kernel specification in the API,
+   ! furthermore, if the environment variable is not set, the
+   ! default kernel is called. Otherwise, the kernel defined in the
+   ! environment variable
+#ifdef WITH_MPI
+   call mpi_barrier(mpi_comm_world, mpierr) ! for correct timings only
+#endif
+   successELPA = solve_evp_complex_2stage_single(na, nev, a, na_rows, ev, z, na_rows, nblk, &
+                                      na_cols, mpi_comm_rows, mpi_comm_cols, mpi_comm_world)
+
+   if (.not.(successELPA)) then
+      write(error_unit,*) "solve_evp_complex_2stage produced an error! Aborting..."
+#ifdef WITH_MPI
+      call MPI_ABORT(mpi_comm_world, 1, mpierr)
+#endif
+   endif
+
+   if(myid == 0) print *,'Time transform to tridi :',time_evp_fwd
+   if(myid == 0) print *,'Time solve tridi        :',time_evp_solve
+   if(myid == 0) print *,'Time transform back EVs :',time_evp_back
+   if(myid == 0) print *,'Total time (sum above)  :',time_evp_back+time_evp_solve+time_evp_fwd
+
+   if(write_to_file%eigenvectors) then
+     write(unit = task_suffix, fmt = '(i8.8)') myid
+     open(17,file="EVs_complex2_out_task_"//task_suffix(1:8)//".txt",form='formatted',status='new')
+     write(17,*) "Part of eigenvectors: na_rows=",na_rows,"of na=",na," na_cols=",na_cols," of na=",na
+
+     do i=1,na_rows
+       do j=1,na_cols
+         write(17,*) "row=",i," col=",j," element of eigenvector=",z(i,j)
+       enddo
+     enddo
+     close(17)
+   endif
+   if(write_to_file%eigenvalues) then
+      if (myid == 0) then
+         open(17,file="Eigenvalues_complex2_out.txt",form='formatted',status='new')
+         do i=1,na
+            write(17,*) i,ev(i)
+         enddo
+         close(17)
+      endif
+   endif
+
+   !-------------------------------------------------------------------------------
+   ! Test correctness of result (using plain scalapack routines)
+   allocate(tmp1(na_rows,na_cols))
+   allocate(tmp2(na_rows,na_cols))
+
+   status = check_correctness_single(na, nev, as, z, ev, sc_desc, myid, tmp1, tmp2)
+
+   deallocate(a)
+   deallocate(as)
+
+   deallocate(z)
+   deallocate(tmp1)
+   deallocate(tmp2)
+   deallocate(ev)
+
+#ifdef HAVE_DETAILED_TIMINGS
+   call timer%stop("program: test_complex2_default_kernel_single_precision")
+   print *," "
+   print *,"Timings program: test_complex2_default_kernel_single_precision"
+   call timer%print("program: test_complex2_default_kernel_single_precision")
+   print *," "
+   print *,"End timings program: test_complex2_default_kernel_single_precision"
+#endif
+#ifdef WITH_MPI
+   call blacs_gridexit(my_blacs_ctxt)
+   call mpi_finalize(mpierr)
+#endif
+   call EXIT(STATUS)
+end
+
+!-------------------------------------------------------------------------------

test/Fortran/test_toeplitz_single.F90

+!    This file is part of ELPA.
+!
+!    The ELPA library was originally created by the ELPA consortium,
+!    consisting of the following organizations:
+!
+!    - Max Planck Computing and Data Facility (MPCDF), formerly known as
+!      Rechenzentrum Garching der Max-Planck-Gesellschaft (RZG),
+!    - Bergische Universität Wuppertal, Lehrstuhl für angewandte
+!      Informatik,
+!    - Technische Universität München, Lehrstuhl für Informatik mit
+!      Schwerpunkt Wissenschaftliches Rechnen ,
+!    - Fritz-Haber-Institut, Berlin, Abt. Theorie,
+!    - Max-Plack-Institut für Mathematik in den Naturwissenschaften,
+!      Leipzig, Abt. Komplexe Strukutren in Biologie und Kognition,
+!      and
+!    - IBM Deutschland GmbH
+!
+!
+!    More information can be found here:
+!    http://elpa.mpcdf.mpg.de/
+!
+!    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.
+!
+!
+#include "config-f90.h"
+!>
+!> Fortran test programm to demonstrates the use of
+!> the elpa_solve_tridi library function
+!>
+program test_solve_tridi_single
+
+!
+! 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".
+!
+!-------------------------------------------------------------------------------
+   use precision
+   use ELPA1
+   use elpa_utilities
+#ifdef WITH_OPENMP
+   use test_util
+#endif
+
+   use mod_read_input_parameters
+   use mod_check_correctness
+   use mod_setup_mpi
+   use mod_blacs_infrastructure
+   use mod_prepare_matrix
+
+   use elpa_mpi
+#ifdef HAVE_REDIRECT
+   use redirect
+#endif
+#ifdef HAVE_DETAILED_TIMINGS
+  use timings
+#endif
+  use output_types
+
+   implicit none
+
+   !-------------------------------------------------------------------------------
+   ! Please set system size parameters below!
+   ! na:   System size
+   ! nev:  Number of eigenvectors to be calculated
+   ! nblk: Blocking factor in block cyclic distribution
+   !-------------------------------------------------------------------------------
+   integer(kind=ik)            :: nblk
+   integer(kind=ik)            :: na, nev
+
+   integer(kind=ik)            :: np_rows, np_cols, na_rows, na_cols
+
+   integer(kind=ik)            :: myid, nprocs, my_prow, my_pcol, mpi_comm_rows, mpi_comm_cols
+   integer(kind=ik)            :: i, mpierr, my_blacs_ctxt, sc_desc(9), info, nprow, npcol
+
+   integer, external           :: numroc
+
+   real(kind=rk4), allocatable :: a(:,:), d(:), e(:), ev_analytic(:), ev(:)
+   real(kind=rk4)              :: diagonalELement, subdiagonalElement
+
+   real(kind=rk4), allocatable :: tmp1(:,:), tmp2(:,:), as(:,:)
+   real(kind=rk4)              :: tmp
+   integer(kind=ik)            :: loctmp ,rowLocal, colLocal
+
+
+   real(kind=rk4)              :: maxerr
+
+   logical                     :: wantDebug
+
+   real(kind=rk4), parameter   :: pi = 3.141592653589793238462643383279_rk
+
+   integer(kind=ik)            :: iseed(4096) ! Random seed, size should be sufficient for every generator
+
+   integer(kind=ik)            :: STATUS
+#ifdef WITH_OPENMP
+   integer(kind=ik)            :: omp_get_max_threads,  required_mpi_thread_level, &
+                                  provided_mpi_thread_level
+#endif
+   type(output_t)              :: write_to_file
+   logical                     :: success
+   character(len=8)            :: task_suffix
+   integer(kind=ik)            :: j
+   !-------------------------------------------------------------------------------
+
+   success = .true.
+
+   call read_input_parameters(na, nev, nblk, write_to_file)
+
+   !-------------------------------------------------------------------------------
+   !  MPI Initialization
+   call setup_mpi(myid, nprocs)
+
+   STATUS = 0
+
+!#define DATATYPE REAL
+!#define ELPA1
+!#include "elpa_print_headers.X90"
+
+#ifdef HAVE_DETAILED_TIMINGS
+
+   ! initialise the timing functionality
+
+#ifdef HAVE_LIBPAPI
+   call timer%measure_flops(.true.)
+#endif
+
+   call timer%measure_allocated_memory(.true.)
+   call timer%measure_virtual_memory(.true.)
+   call timer%measure_max_allocated_memory(.true.)
+
+   call timer%set_print_options(&
+#ifdef HAVE_LIBPAPI
+                print_flop_count=.true., &
+                print_flop_rate=.true., &
+#endif
+                print_allocated_memory = .true. , &
+                print_virtual_memory=.true., &
+                print_max_allocated_memory=.true.)
+
+
+  call timer%enable()
+
+  call timer%start("program")
+#endif
+
+   do np_cols = NINT(SQRT(REAL(nprocs))),2,-1
+      if(mod(nprocs,np_cols) == 0 ) exit
+   enddo
+
+   ! at the end of the above loop, nprocs is always divisible by np_cols
+
+   np_rows = nprocs/np_cols
+
+   if(myid==0) then
+      print *
+      print '(a)','Test program for elpa_solve_tridi with a Toeplitz matrix'
+      print *
+      print '(3(a,i0))','Matrix size=',na,', Number of eigenvectors=',nev,', Block size=',nblk
+      print '(3(a,i0))','Number of processor rows=',np_rows,', cols=',np_cols,', total=',nprocs
+      print *
+   endif
+
+   !-------------------------------------------------------------------------------
+   ! Set up BLACS context and MPI communicators
+   !
+   ! The BLACS context is only necessary for using Scalapack.
+   !
+   ! For ELPA, the MPI communicators along rows/cols are sufficient,
+   ! and the grid setup may be done in an arbitrary way as long as it is
+   ! consistent (i.e. 0<=my_prow<np_rows, 0<=my_pcol<np_cols and every
+   ! process has a unique (my_prow,my_pcol) pair).
+
+   call set_up_blacsgrid(mpi_comm_world, my_blacs_ctxt, np_rows, np_cols, &
+                         nprow, npcol, my_prow, my_pcol)
+
+   if (myid==0) then
+     print '(a)','| Past BLACS_Gridinfo.'
+   end if
+
+   ! All ELPA routines need MPI communicators for communicating within
+   ! rows or columns of processes, these are set in get_elpa_communicators.
+
+   mpierr = get_elpa_communicators(mpi_comm_world, my_prow, my_pcol, &
+                                   mpi_comm_rows, mpi_comm_cols)
+
+   if (myid==0) then
+     print '(a)','| Past split communicator setup for rows and columns.'
+   end if
+
+   call set_up_blacs_descriptor(na ,nblk, my_prow, my_pcol, np_rows, np_cols, &
+                                na_rows, na_cols, sc_desc, my_blacs_ctxt, info)
+
+   if (myid==0) then
+     print '(a)','| Past scalapack descriptor setup.'
+   end if
+
+   !-------------------------------------------------------------------------------
+   ! Allocate matrices and set up a test toeplitz matrix for solve_tridi
+
+#ifdef HAVE_DETAILED_TIMINGS
+   call timer%start("set up matrix")
+#endif
+   allocate(a (na_rows,na_cols))
+   allocate(as(na_rows,na_cols))
+
+   allocate(d (na))
+   allocate(e (na))
+   allocate(ev_analytic(na))
+   allocate(ev(na))
+
+   a(:,:) = 0.0_rk4
+
+
+   ! changeable numbers here would be nice
+   diagonalElement = 0.45_rk4
+   subdiagonalElement =  0.78_rk4
+