elpa_impl.F90 66.8 KB
Newer Older
1 2 3
!
!    Copyright 2017, L. Hüdepohl and A. Marek, MPCDF
!
Andreas Marek's avatar
Andreas Marek committed
4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47
!    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
!
!    This particular source code file contains additions, changes and
!    enhancements authored by Intel Corporation which is not part of
!    the ELPA consortium.
!
!    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.
!
48
#include "config-f90.h"
49

50
!> \brief Fortran module which provides the actual implementation of the API. Do not use directly! Use the module "elpa"
51
module elpa_impl
52 53 54 55 56 57 58 59
  use precision
  use elpa2_impl
  use elpa1_impl
  use elpa1_auxiliary_impl
  use elpa_mpi
  use elpa_generated_fortran_interfaces
  use elpa_utilities, only : error_unit

60
  use elpa_abstract_impl
Andreas Marek's avatar
Andreas Marek committed
61
#ifdef ENABLE_AUTOTUNING
62
  use elpa_autotune_impl
Andreas Marek's avatar
Andreas Marek committed
63
#endif
64
  use, intrinsic :: iso_c_binding
Pavel Kus's avatar
Pavel Kus committed
65
  use iso_fortran_env
66
  implicit none
67

68 69
  private
  public :: elpa_impl_allocate
70

71
!> \brief Definition of the extended elpa_impl_t type
72
  type, extends(elpa_abstract_impl_t) :: elpa_impl_t
Andreas Marek's avatar
Andreas Marek committed
73
   private
74
   integer :: communicators_owned
75

Pavel Kus's avatar
Pavel Kus committed
76 77 78
   !This object has been created through the legacy api.
   integer :: from_legacy_api

79
   !> \brief methods available with the elpa_impl_t type
80
   contains
81
     !> \brief the puplic methods
82
     ! con-/destructor
83 84
     procedure, public :: setup => elpa_setup                   !< a setup method: implemented in elpa_setup
     procedure, public :: destroy => elpa_destroy               !< a destroy method: implemented in elpa_destroy
85

86
     ! KV store
87 88 89 90
     procedure, public :: is_set => elpa_is_set                 !< a method to check whether a key/value pair has been set : implemented
                                                                !< in elpa_is_set
     procedure, public :: can_set => elpa_can_set               !< a method to check whether a key/value pair can be set : implemented
                                                                !< in elpa_can_set
91

Pavel Kus's avatar
Pavel Kus committed
92 93 94
     ! call before setup if created from the legacy api
     ! remove this function completely after the legacy api is dropped
     procedure, public :: creating_from_legacy_api => elpa_creating_from_legacy_api
95 96 97 98

     ! timer
     procedure, public :: get_time => elpa_get_time
     procedure, public :: print_times => elpa_print_times
99 100
     procedure, public :: timer_start => elpa_timer_start
     procedure, public :: timer_stop => elpa_timer_stop
101 102


103 104 105 106 107 108 109 110 111 112 113 114 115 116
     !> \brief the implemenation methods

     procedure, public :: elpa_eigenvectors_d                  !< public methods to implement the solve step for real/complex
                                                               !< double/single matrices
     procedure, public :: elpa_eigenvectors_f
     procedure, public :: elpa_eigenvectors_dc
     procedure, public :: elpa_eigenvectors_fc

     procedure, public :: elpa_eigenvalues_d                   !< public methods to implement the solve step for real/complex
                                                               !< double/single matrices; only the eigenvalues are computed
     procedure, public :: elpa_eigenvalues_f
     procedure, public :: elpa_eigenvalues_dc
     procedure, public :: elpa_eigenvalues_fc

Pavel Kus's avatar
Pavel Kus committed
117 118 119 120 121 122
     procedure, public :: elpa_generalized_eigenvectors_d      !< public methods to implement the solve step for generalized 
                                                               !< eigenproblem and real/complex double/single matrices
     procedure, public :: elpa_generalized_eigenvectors_f
     procedure, public :: elpa_generalized_eigenvectors_dc
     procedure, public :: elpa_generalized_eigenvectors_fc

123 124 125 126 127 128
     procedure, public :: elpa_generalized_eigenvalues_d      !< public methods to implement the solve step for generalized 
                                                              !< eigenproblem and real/complex double/single matrices
     procedure, public :: elpa_generalized_eigenvalues_f
     procedure, public :: elpa_generalized_eigenvalues_dc
     procedure, public :: elpa_generalized_eigenvalues_fc

129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149
     procedure, public :: elpa_hermitian_multiply_d            !< public methods to implement a "hermitian" multiplication of matrices a and b
     procedure, public :: elpa_hermitian_multiply_f            !< for real valued matrices:   a**T * b
     procedure, public :: elpa_hermitian_multiply_dc           !< for complex valued matrices:   a**H * b
     procedure, public :: elpa_hermitian_multiply_fc

     procedure, public :: elpa_cholesky_d                      !< public methods to implement the cholesky factorisation of
                                                               !< real/complex double/single matrices
     procedure, public :: elpa_cholesky_f
     procedure, public :: elpa_cholesky_dc
     procedure, public :: elpa_cholesky_fc

     procedure, public :: elpa_invert_trm_d                    !< public methods to implement the inversion of a triangular
                                                               !< real/complex double/single matrix
     procedure, public :: elpa_invert_trm_f
     procedure, public :: elpa_invert_trm_dc
     procedure, public :: elpa_invert_trm_fc

     procedure, public :: elpa_solve_tridiagonal_d             !< public methods to implement the solve step for a real valued
     procedure, public :: elpa_solve_tridiagonal_f             !< double/single tridiagonal matrix

     procedure, public :: associate_int => elpa_associate_int  !< public method to set some pointers
150

Pavel Kus's avatar
Pavel Kus committed
151
     procedure, private :: elpa_transform_generalized_d
152
     procedure, private :: elpa_transform_back_generalized_d
Pavel Kus's avatar
Pavel Kus committed
153
     procedure, private :: elpa_transform_generalized_dc
154
     procedure, private :: elpa_transform_back_generalized_dc
Pavel Kus's avatar
Pavel Kus committed
155 156
#ifdef WANT_SINGLE_PRECISION_REAL
     procedure, private :: elpa_transform_generalized_f
157
     procedure, private :: elpa_transform_back_generalized_f
Pavel Kus's avatar
Pavel Kus committed
158 159 160
#endif
#ifdef WANT_SINGLE_PRECISION_COMPLEX
     procedure, private :: elpa_transform_generalized_fc
161
     procedure, private :: elpa_transform_back_generalized_fc
Pavel Kus's avatar
Pavel Kus committed
162
#endif
163

164 165
     procedure, public :: print_settings => elpa_print_settings
     procedure, public :: store_settings => elpa_store_settings
Andreas Marek's avatar
Andreas Marek committed
166
     procedure, public :: load_settings => elpa_load_settings
Andreas Marek's avatar
Andreas Marek committed
167
#ifdef ENABLE_AUTOTUNING
168
     procedure, public :: autotune_setup => elpa_autotune_setup
169 170
     procedure, public :: autotune_step => elpa_autotune_step
     procedure, public :: autotune_set_best => elpa_autotune_set_best
171
     procedure, public :: autotune_print_best => elpa_autotune_print_best
Pavel Kus's avatar
Pavel Kus committed
172
     procedure, public :: autotune_print_state => elpa_autotune_print_state
173
     procedure, public :: autotune_save_state => elpa_autotune_save_state
174
     procedure, public :: autotune_load_state => elpa_autotune_load_state
Andreas Marek's avatar
Andreas Marek committed
175
#endif
176
     procedure, private :: construct_scalapack_descriptor => elpa_construct_scalapack_descriptor
177
  end type elpa_impl_t
178 179

  !> \brief the implementation of the generic methods
180
  contains
181 182


183 184 185 186
    !> \brief function to allocate an ELPA object
    !> Parameters
    !> \param   error      integer, optional to get an error code
    !> \result  obj        class(elpa_impl_t) allocated ELPA object
187
    function elpa_impl_allocate(error) result(obj)
188 189 190 191 192 193 194
      type(elpa_impl_t), pointer     :: obj
#ifdef USE_FORTRAN2008
      integer, optional, intent(out) :: error
#else
      integer, intent(out)           :: error
#endif
      integer                        :: error2
195

Pavel Kus's avatar
Pavel Kus committed
196

197 198 199
      allocate(obj, stat=error2)
      if (error2 .ne. 0) then
        write(error_unit, *) "elpa_allocate(): could not allocate object"
Pavel Kus's avatar
Pavel Kus committed
200 201 202
      endif

      obj%from_legacy_api = 0
Andreas Marek's avatar
Andreas Marek committed
203

Andreas Marek's avatar
Andreas Marek committed
204
      ! check whether init has ever been called
205
      if ( elpa_initialized() .ne. ELPA_OK) then
206
        write(error_unit, *) "elpa_allocate(): you must call elpa_init() once before creating instances of ELPA"
207
        if (present(error)) then
208
          error = ELPA_ERROR_API_VERSION
209
        endif
Andreas Marek's avatar
Andreas Marek committed
210 211
        return
      endif
Andreas Marek's avatar
Andreas Marek committed
212

213
      obj%index = elpa_index_instance_c()
214 215

      ! Associate some important integer pointers for convenience
216 217 218 219 220 221
      obj%na => obj%associate_int("na")
      obj%nev => obj%associate_int("nev")
      obj%local_nrows => obj%associate_int("local_nrows")
      obj%local_ncols => obj%associate_int("local_ncols")
      obj%nblk => obj%associate_int("nblk")

222
      if (present(error)) then
223
        error = ELPA_OK
224 225
      endif
    end function
Andreas Marek's avatar
Andreas Marek committed
226

Andreas Marek's avatar
Andreas Marek committed
227 228 229 230 231
#ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #define elpa_allocate(...) CONC(elpa_allocate, NARGS(__VA_ARGS__))(__VA_ARGS__)
    !c_o> #endif
#endif
232 233 234 235 236
    !c> /*! \brief C interface for the implementation of the elpa_allocate method
    !c> *
    !c> *  \param  none
    !c> *  \result elpa_t handle
    !c> */
Andreas Marek's avatar
Andreas Marek committed
237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252
#ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> elpa_t elpa_allocate2(int *error);
    !c_o> elpa_t elpa_allocate1();
    !c_o> #endif
    function elpa_impl_allocate_c1() result(ptr) bind(C, name="elpa_allocate1")
      type(c_ptr)                :: ptr
      type(elpa_impl_t), pointer :: obj

      obj => elpa_impl_allocate()
      ptr = c_loc(obj)
    end function

    function elpa_impl_allocate_c2(error) result(ptr) bind(C, name="elpa_allocate2")
      integer(kind=c_int)        :: error
      type(c_ptr)                :: ptr
253 254 255 256 257
      type(elpa_impl_t), pointer :: obj

      obj => elpa_impl_allocate(error)
      ptr = c_loc(obj)
    end function
Andreas Marek's avatar
Andreas Marek committed
258 259 260 261 262 263 264 265
#else
    !c_no> #ifndef OPTIONAL_C_ERROR_ARGUMENT
    !c_no> elpa_t elpa_allocate(int *error);
    !c_no> #endif
    function elpa_impl_allocate_c(error) result(ptr) bind(C, name="elpa_allocate")
      integer(kind=c_int)        :: error
      type(c_ptr)                :: ptr
      type(elpa_impl_t), pointer :: obj
266

Andreas Marek's avatar
Andreas Marek committed
267 268 269 270
      obj => elpa_impl_allocate(error)
      ptr = c_loc(obj)
    end function
#endif
Andreas Marek's avatar
Andreas Marek committed
271

Andreas Marek's avatar
Andreas Marek committed
272 273 274 275 276 277 278 279 280
#ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #define NARGS(...) NARGS_(__VA_ARGS__, 5, 4, 3, 2, 1, 0)
    !c_o> #define NARGS_(_5, _4, _3, _2, _1, N, ...) N
    !c_o> #define CONC(A, B) CONC_(A, B)
    !c_o> #define CONC_(A, B) A##B
    !c_o> #define elpa_deallocate(...) CONC(elpa_deallocate, NARGS(__VA_ARGS__))(__VA_ARGS__)
    !c_o> #endif
#endif
281 282 283
    !c> /*! \brief C interface for the implementation of the elpa_deallocate method
    !c> *
    !c> *  \param  elpa_t  handle of ELPA object to be deallocated
284
    !c> *  \param  int*    error code
285 286
    !c> *  \result void
    !c> */
Andreas Marek's avatar
Andreas Marek committed
287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313
#ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> void elpa_deallocate2(elpa_t handle, int *error);
    !c_o> void elpa_deallocate1(elpa_t handle);
    !c_o> #endif
    subroutine elpa_impl_deallocate_c2(handle, error) bind(C, name="elpa_deallocate2")
      type(c_ptr), value         :: handle
      type(elpa_impl_t), pointer :: self
      integer(kind=c_int)        :: error

      call c_f_pointer(handle, self)
      call self%destroy(error)
      deallocate(self)
    end subroutine

    subroutine elpa_impl_deallocate_c1(handle) bind(C, name="elpa_deallocate1")
      type(c_ptr), value         :: handle
      type(elpa_impl_t), pointer :: self

      call c_f_pointer(handle, self)
      call self%destroy()
      deallocate(self)
    end subroutine
#else
    !c_no> #ifndef OPTIONAL_C_ERROR_ARGUMENT
    !c_no> void elpa_deallocate(elpa_t handle, int *error);
    !c_no> #endif
314 315
    subroutine elpa_impl_deallocate_c(handle, error) bind(C, name="elpa_deallocate")
      type(c_ptr), value         :: handle
316
      type(elpa_impl_t), pointer :: self
317
      integer(kind=c_int)        :: error
318 319

      call c_f_pointer(handle, self)
320
      call self%destroy(error)
321 322 323
      deallocate(self)
    end subroutine

Andreas Marek's avatar
Andreas Marek committed
324 325
#endif

326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461
    !> \brief function to load all the parameters, which have been saved to a file
    !> Parameters
    !> \param   self        class(elpa_impl_t) the allocated ELPA object
    !> \param   file_name   string, the name of the file from which to load the parameters
    !> \param   error       integer, optional
    subroutine elpa_load_settings(self, file_name, error)
      implicit none
      class(elpa_impl_t), intent(inout) :: self
      character(*), intent(in)          :: file_name
#ifdef USE_FORTRAN2008
      integer(kind=c_int), optional, intent(out)    :: error
#else
      integer(kind=c_int), intent(out)              :: error
#endif
      if (present(error)) then
        error = ELPA_OK
      endif
      if (elpa_index_load_settings_c(self%index, file_name // c_null_char) /= 1) then
        write(error_unit, *) "This should not happen (in elpa_load_settings())"
        if (present(error)) then
          error = ELPA_ERROR_CANNOT_OPEN_FILE
        endif
      endif
    end subroutine

    !c> /*! \brief C interface for the implementation of the elpa_load_settings method
    !c> *
    !c> *  \param elpa_t handle
    !c> *  \param  char* filename
    !c> */
    !c> void elpa_load_settings(elpa_t handle, const char *filename, int *error);
    subroutine elpa_load_settings_c(handle, filename_p, error) bind(C, name="elpa_load_settings")
      type(c_ptr), value         :: handle
      type(elpa_impl_t), pointer :: self

      integer(kind=c_int)        :: error
      type(c_ptr), intent(in), value :: filename_p
      character(len=elpa_strlen_c(filename_p)), pointer :: filename

      call c_f_pointer(handle, self)
      call c_f_pointer(filename_p, filename)
      call elpa_load_settings(self, filename, error)

    end subroutine

    !> \brief function to print all the parameters, that have been set
    !> Parameters
    !> \param   self            class(elpa_impl_t) the allocated ELPA object
    !> \param   error           optional, integer
    subroutine elpa_print_settings(self, error)
      implicit none
      class(elpa_impl_t), intent(inout) :: self
#ifdef USE_FORTRAN2008
      integer(kind=c_int), optional, intent(out)    :: error
#else
      integer(kind=c_int), intent(out)              :: error
#endif
      if (present(error)) then
        error = ELPA_OK
      endif
      if (elpa_index_print_settings_c(self%index, c_null_char) /= 1) then
        write(error_unit, *) "This should not happen (in elpa_print_settings())"
        if (present(error)) then
          error = ELPA_ERROR
        endif
      endif
    end subroutine

    !c> /*! \brief C interface for the implementation of the elpa_print_settings method
    !c> *
    !c> *  \param elpa_t handle
    !c> *  \param  char* filename
    !c> */
    !c> void elpa_print_settings(elpa_t handle, int *error);
    subroutine elpa_print_settings_c(handle, error) bind(C, name="elpa_print_settings")
      type(c_ptr), value         :: handle
      type(elpa_impl_t), pointer :: self
 
      integer(kind=c_int)        :: error

      call c_f_pointer(handle, self)
      call elpa_print_settings(self, error)

    end subroutine


    !> \brief function to save all the parameters, that have been set
    !> Parameters
    !> \param   self        class(elpa_impl_t) the allocated ELPA object
    !> \param   file_name   string, the name of the file where to save the parameters
    !> \param   error       integer, optional
    subroutine elpa_store_settings(self, file_name, error)
      implicit none
      class(elpa_impl_t), intent(inout) :: self
      character(*), intent(in)          :: file_name
#ifdef USE_FORTRAN2008
      integer(kind=c_int), optional, intent(out)    :: error
#else
      integer(kind=c_int), intent(out)              :: error
#endif

      if (present(error)) then
        error = ELPA_OK
      endif
      if (elpa_index_print_settings_c(self%index, file_name // c_null_char) /= 1) then
        write(error_unit, *) "This should not happen (in elpa_store_settings())"
        if (present(error)) then
          error = ELPA_ERROR_CANNOT_OPEN_FILE
        endif

      endif
    end subroutine


    !c> /*! \brief C interface for the implementation of the elpa_store_settings method
    !c> *
    !c> *  \param elpa_t handle
    !c> *  \param  char* filename
    !c> */
    !c> void elpa_store_settings(elpa_t handle, const char *filename, int *error);
    subroutine elpa_store_settings_c(handle, filename_p, error) bind(C, name="elpa_store_settings")
      type(c_ptr), value         :: handle
      type(elpa_impl_t), pointer :: self
      type(c_ptr), intent(in), value :: filename_p
      character(len=elpa_strlen_c(filename_p)), pointer :: filename
      integer(kind=c_int)        :: error

      call c_f_pointer(handle, self)
      call c_f_pointer(filename_p, filename)
      call elpa_store_settings(self, filename, error)

    end subroutine




Andreas Marek's avatar
Andreas Marek committed
462

Andreas Marek's avatar
Andreas Marek committed
463
#ifdef ENABLE_AUTOTUNING
Andreas Marek's avatar
Andreas Marek committed
464 465 466 467 468
#ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #define elpa_autotune_deallocate(...) CONC(elpa_autotune_deallocate, NARGS(__VA_ARGS__))(__VA_ARGS__)
    !c_o> #endif
#endif
469 470 471 472 473
    !c> /*! \brief C interface for the implementation of the elpa_autotune_deallocate method
    !c> *
    !c> *  \param  elpa_autotune_impl_t  handle of ELPA autotune object to be deallocated
    !c> *  \result void
    !c> */
Andreas Marek's avatar
Andreas Marek committed
474 475 476 477 478 479
#ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> #ifdef OPTIONAL_C_ERROR_ARGUMENT
    !c_o> void elpa_autotune_deallocate2(elpa_autotune_t handle, int *error);
    !c_o> void elpa_autotune_deallocate1(elpa_autotune_t handle);
    !c_o> #endif
    subroutine elpa_autotune_impl_deallocate_c1( autotune_handle) bind(C, name="elpa_autotune_deallocate1")
480
      type(c_ptr), value                  :: autotune_handle
481

482 483 484
      type(elpa_autotune_impl_t), pointer :: self

      call c_f_pointer(autotune_handle, self)
485 486 487
      call self%destroy()
      deallocate(self)
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511

    subroutine elpa_autotune_impl_deallocate_c2( autotune_handle, error) bind(C, name="elpa_autotune_deallocate2")
      type(c_ptr), value                  :: autotune_handle

      type(elpa_autotune_impl_t), pointer :: self
      integer(kind=c_int)                 :: error
      call c_f_pointer(autotune_handle, self)
      call self%destroy(error)
      deallocate(self)
    end subroutine
#else
    !c_no> #ifndef OPTIONAL_C_ERROR_ARGUMENT
    !c_no> void elpa_autotune_deallocate(elpa_autotune_t handle, int *error);
    !c_no> #endif
    subroutine elpa_autotune_impl_deallocate( autotune_handle, error) bind(C, name="elpa_autotune_deallocate")
      type(c_ptr), value                  :: autotune_handle

      type(elpa_autotune_impl_t), pointer :: self
      integer(kind=c_int)                 :: error
      call c_f_pointer(autotune_handle, self)
      call self%destroy(error)
      deallocate(self)
    end subroutine

Andreas Marek's avatar
Andreas Marek committed
512
#endif
Andreas Marek's avatar
Andreas Marek committed
513
#endif /* ENABLE_AUTOTUNING */
514

515 516 517 518
    !> \brief function to setup an ELPA object and to store the MPI communicators internally
    !> Parameters
    !> \param   self       class(elpa_impl_t), the allocated ELPA object
    !> \result  error      integer, the error code
519
    function elpa_setup(self) result(error)
520
      class(elpa_impl_t), intent(inout)   :: self
Andreas Marek's avatar
Andreas Marek committed
521
      integer                             :: error, timings, performance
522

523
#ifdef WITH_MPI
524 525
      integer                             :: mpi_comm_parent, mpi_comm_rows, mpi_comm_cols, np_rows, np_cols, my_id, &
                                             mpierr, mpierr2, process_row, process_col, mpi_string_length, &
Pavel Kus's avatar
Pavel Kus committed
526
                                             present_np_rows, present_np_cols, np_total
527
      character(len=MPI_MAX_ERROR_STRING) :: mpierr_string
528 529 530
      character(*), parameter             :: MPI_CONSISTENCY_MSG = &
        "Provide mpi_comm_parent and EITHER process_row and process_col OR mpi_comm_rows and mpi_comm_cols. Aborting..."

531
#endif
532

533
#ifdef HAVE_DETAILED_TIMINGS
Andreas Marek's avatar
Andreas Marek committed
534
      call self%get("timings",timings, error)
Andreas Marek's avatar
Andreas Marek committed
535 536
      call self%get("measure_performance",performance, error)
      print *,error
537
      if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
538 539
      if (timings == 1) then
        call self%timer%enable()
Andreas Marek's avatar
Andreas Marek committed
540 541
        if (performance == 1) then
          call self%timer%measure_flops(.true.)
Andreas Marek's avatar
Andreas Marek committed
542
          call self%timer%set_print_options(print_flop_count=.true.,print_flop_rate=.true.)
Andreas Marek's avatar
Andreas Marek committed
543
        endif
544 545 546 547
      endif
#endif

      error = ELPA_OK
548

549 550 551 552 553 554 555 556
      ! In most cases, we actually need the parent communicator to be supplied,
      ! ELPA internally requires it when either GPU is enabled or when ELPA2 is
      ! used. It thus seems reasonable that we should ALLWAYS require it. It
      ! should then be accompanied by EITHER process_row and process_col
      ! indices, OR mpi_comm_rows and mpi_comm_cols communicators, but NOT both.
      ! This assumption will significanlty simplify the logic, avoid possible
      ! inconsistencies and is rather natural from the user point of view

557
#ifdef WITH_MPI
558
      if (self%is_set("mpi_comm_parent") == 1) then
Andreas Marek's avatar
Andreas Marek committed
559
        call self%get("mpi_comm_parent", mpi_comm_parent, error)
560
        if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
561 562 563

        call mpi_comm_rank(mpi_comm_parent, my_id, mpierr)
        call self%set("process_id", my_id, error)
564
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
565 566 567

        call mpi_comm_size(mpi_comm_parent, np_total, mpierr)
        call self%set("num_processes", np_total, error)
568
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
569
      else
Pavel Kus's avatar
Pavel Kus committed
570
        if (self%from_legacy_api .ne. 1) then
571 572 573 574 575 576 577 578 579
          write(error_unit,*) MPI_CONSISTENCY_MSG
          error = ELPA_ERROR
          return
        endif
      endif

      ! Create communicators ourselves
      if (self%is_set("process_row") == 1 .and. self%is_set("process_col") == 1) then

580
        if (self%is_set("mpi_comm_rows") == 1 .or. self%is_set("mpi_comm_cols") == 1) then
581 582 583 584 585
          write(error_unit,*) MPI_CONSISTENCY_MSG
          error = ELPA_ERROR
          return
        endif

Andreas Marek's avatar
Andreas Marek committed
586
        call self%get("process_row", process_row, error)
587
        if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
588

Andreas Marek's avatar
Andreas Marek committed
589
        call self%get("process_col", process_col, error)
590
        if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609

        ! mpi_comm_rows is used for communicating WITHIN rows, i.e. all processes
        ! having the same column coordinate share one mpi_comm_rows.
        ! So the "color" for splitting is process_col and the "key" is my row coordinate.
        ! Analogous for mpi_comm_cols

        call mpi_comm_split(mpi_comm_parent,process_col,process_row,mpi_comm_rows,mpierr)
        if (mpierr .ne. MPI_SUCCESS) then
          call MPI_ERROR_STRING(mpierr,mpierr_string, mpi_string_length, mpierr2)
          write(error_unit,*) "MPI ERROR occured during mpi_comm_split for row communicator: ", trim(mpierr_string)
          return
        endif

        call mpi_comm_split(mpi_comm_parent,process_row,process_col,mpi_comm_cols, mpierr)
        if (mpierr .ne. MPI_SUCCESS) then
          call MPI_ERROR_STRING(mpierr,mpierr_string, mpi_string_length, mpierr2)
          write(error_unit,*) "MPI ERROR occured during mpi_comm_split for col communicator: ", trim(mpierr_string)
          return
        endif
610

Andreas Marek's avatar
Andreas Marek committed
611
        call self%set("mpi_comm_rows", mpi_comm_rows,error)
612
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
613

614
        call self%set("mpi_comm_cols", mpi_comm_cols,error)
615
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
616

617 618 619
        ! remember that we created those communicators and we need to free them later
        self%communicators_owned = 1

620
      ! Externally supplied communicators
621 622
      else if ( self%is_set("mpi_comm_rows") == 1 .and.  self%is_set("mpi_comm_cols") == 1) then

623
        if (self%is_set("process_row") == 1 .or. self%is_set("process_col") == 1) then
624 625 626
          write(error_unit,*) MPI_CONSISTENCY_MSG
          error = ELPA_ERROR
          return
627
        endif
628 629

        call self%get("mpi_comm_rows", mpi_comm_rows,error)
630
        if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
631

632
        call self%get("mpi_comm_cols", mpi_comm_cols,error)
633
        if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
634 635 636

        call mpi_comm_rank(mpi_comm_rows, process_row, mpierr)
        call self%set("process_row", process_row, error)
637
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
638

639 640
        call mpi_comm_rank(mpi_comm_cols, process_col, mpierr)
        call self%set("process_col", process_col, error)
641
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
642 643

        ! remember that we DID NOT created those communicators and we WILL NOT free them later
644
        self%communicators_owned = 0
645 646 647 648 649 650
      else
        ! Otherwise parameters are missing
        write(error_unit,*) MPI_CONSISTENCY_MSG
        error = ELPA_ERROR
        return
      endif
651

652 653 654 655
      ! set num_process_rows (and cols), if they are not supplied. Check them
      ! for consistency if they are. Maybe we could instead require, that they
      ! are never supplied?
      call mpi_comm_size(mpi_comm_rows, np_rows, mpierr)
656
      if (self%is_set("num_process_rows") == 1) then
657
        call self%get("num_process_rows", present_np_rows, error)
658
        if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
659

660
        if (np_rows .ne. present_np_rows) then
661
          print *,"MPI row communicator not set correctly. Aborting..."
662 663
          stop
        endif
664 665
      else
        call self%set("num_process_rows", np_rows, error)
666
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
667 668 669
      endif

      call mpi_comm_size(mpi_comm_cols, np_cols, mpierr)
670
      if (self%is_set("num_process_cols") == 1) then
671
        call self%get("num_process_cols", present_np_cols, error)
672
        if (check_elpa_get(error, ELPA_ERROR_SETUP)) return
673

674
        if (np_cols .ne. present_np_cols) then
675
          print *,"MPI column communicator not set correctly. Aborting..."
676 677
          stop
        endif
678 679
      else
        call self%set("num_process_cols", np_cols, error)
680
        if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
681
      endif
682

Pavel Kus's avatar
Pavel Kus committed
683
      if (self%from_legacy_api .ne. 1) then
684
        if (np_total .ne. np_rows * np_cols) then
685 686 687
          print *,"MPI parent communicator and row/col communicators do not match. Aborting..."
          stop
        endif
688
      endif
689

690
#else
691
      call self%set("process_row", 0, error)
692
      if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
693
      call self%set("process_col", 0, error)
694
      if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
695
      call self%set("process_id", 0, error)
696
      if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
697
      call self%set("num_process_rows", 1, error)
698
      if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
699
      call self%set("num_process_cols", 1, error)
700
      if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
701
      call self%set("num_processes", 1, error)
702
      if (check_elpa_set(error, ELPA_ERROR_SETUP)) return
703
#endif
704

705
    end function
706

Andreas Marek's avatar
Andreas Marek committed
707

708 709 710 711 712 713
    !c> /*! \brief C interface for the implementation of the elpa_setup method
    !c> *
    !c> *  \param  elpa_t  handle of the ELPA object which describes the problem to
    !c> *                  be set up
    !c> *  \result int     error code, which can be queried with elpa_strerr
    !c> */
714
    !c> int elpa_setup(elpa_t handle);
715
    function elpa_setup_c(handle) result(error) bind(C, name="elpa_setup")
716 717 718 719 720 721 722 723
      type(c_ptr), intent(in), value :: handle
      type(elpa_impl_t), pointer :: self
      integer(kind=c_int) :: error

      call c_f_pointer(handle, self)
      error = self%setup()
    end function

724
    function elpa_construct_scalapack_descriptor(self, sc_desc, rectangular_for_ev) result(error)
725
      class(elpa_impl_t), intent(inout)   :: self
726
      logical, intent(in)                 :: rectangular_for_ev
727 728 729 730 731 732 733 734 735
      integer                             :: error, blacs_ctx
      integer, intent(out)                :: sc_desc(SC_DESC_LEN)

#ifdef WITH_MPI
      if (self%is_set("blacs_context") == 0) then
        print *,"BLACS context has not been set beforehand. Aborting..."
        stop
      endif
      call self%get("blacs_context", blacs_ctx, error)
736
      if (check_elpa_get(error, ELPA_ERROR_CRITICAL)) return
737 738 739 740

      sc_desc(1) = 1
      sc_desc(2) = blacs_ctx
      sc_desc(3) = self%na
741
      if (rectangular_for_ev) then
742 743 744 745
        sc_desc(4) = self%nev
      else
        sc_desc(4) = self%na
      endif
746 747 748 749 750 751 752 753 754 755
      sc_desc(5) = self%nblk
      sc_desc(6) = self%nblk
      sc_desc(7) = 0
      sc_desc(8) = 0
      sc_desc(9) = self%local_nrows
#else
      sc_desc = 0
#endif
      error = ELPA_OK
    end function
756

Andreas Marek's avatar
Andreas Marek committed
757

758 759 760 761 762 763 764 765 766
    !c> /*! \brief C interface for the implementation of the elpa_set_integer method
    !c> *  This method is available to the user as C generic elpa_set method
    !c> *
    !c> *  \param  handle  handle of the ELPA object for which a key/value pair should be set
    !c> *  \param  name    the name of the key
    !c> *  \param  value   the value to be set for the key
    !c> *  \param  error   on return the error code, which can be queried with elpa_strerr()
    !c> *  \result void
    !c> */
767
    !c> void elpa_set_integer(elpa_t handle, const char *name, int value, int *error);
768
    subroutine elpa_set_integer_c(handle, name_p, value, error) bind(C, name="elpa_set_integer")
Andreas Marek's avatar
Andreas Marek committed
769 770 771
      type(c_ptr), intent(in), value                :: handle
      type(elpa_impl_t), pointer                    :: self
      type(c_ptr), intent(in), value                :: name_p
772
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
773 774
      integer(kind=c_int), intent(in), value        :: value
      integer(kind=c_int) , intent(in)              :: error
775 776 777 778 779 780 781

      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
      call elpa_set_integer(self, name, value, error)
    end subroutine


782 783 784 785 786 787 788 789 790
    !c> /*! \brief C interface for the implementation of the elpa_get_integer method
    !c> *  This method is available to the user as C generic elpa_get method
    !c> *
    !c> *  \param  handle  handle of the ELPA object for which a key/value pair should be queried
    !c> *  \param  name    the name of the key
    !c> *  \param  value   the value to be obtain for the key
    !c> *  \param  error   on return the error code, which can be queried with elpa_strerr()
    !c> *  \result void
    !c> */
791 792
    !c> void elpa_get_integer(elpa_t handle, const char *name, int *value, int *error);
    subroutine elpa_get_integer_c(handle, name_p, value, error) bind(C, name="elpa_get_integer")
Andreas Marek's avatar
Andreas Marek committed
793 794 795
      type(c_ptr), intent(in), value                :: handle
      type(elpa_impl_t), pointer                    :: self
      type(c_ptr), intent(in), value                :: name_p
Andreas Marek's avatar
Andreas Marek committed
796
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
797 798
      integer(kind=c_int)                           :: value
      integer(kind=c_int), intent(inout)            :: error
799
 
Andreas Marek's avatar
Andreas Marek committed
800 801
      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
802 803
      call elpa_get_integer(self, name, value, error)
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
804 805


806 807 808 809 810
    !> \brief function to check whether a key/value pair is set
    !> Parameters
    !> \param   self       class(elpa_impl_t) the allocated ELPA object
    !> \param   name       string, the key
    !> \result  state      integer, the state of the key/value pair
811 812
    function elpa_is_set(self, name) result(state)
      class(elpa_impl_t)       :: self
813
      character(*), intent(in) :: name
814
      integer                  :: state
815

816
      state = elpa_index_value_is_set_c(self%index, name // c_null_char)
817 818
    end function

819 820 821 822 823 824
    !> \brief function to check whether a key/value pair can be set
    !> Parameters
    !> \param   self       class(elpa_impl_t) the allocated ELPA object
    !> \param   name       string, the key
    !> \param   value      integer, value
    !> \result  error      integer, error code
825 826 827 828 829 830 831 832 833 834
    function elpa_can_set(self, name, value) result(error)
      class(elpa_impl_t)       :: self
      character(*), intent(in) :: name
      integer(kind=c_int), intent(in) :: value
      integer                  :: error

      error = elpa_index_int_is_valid_c(self%index, name // c_null_char, value)
    end function


835 836 837 838 839 840
    !> \brief function to convert a value to an human readable string
    !> Parameters
    !> \param   self        class(elpa_impl_t) the allocated ELPA object
    !> \param   option_name string: the name of the options, whose value should be converted
    !> \param   error       integer: errpr code
    !> \result  string      string: the humanreadable string   
841
    function elpa_value_to_string(self, option_name, error) result(string)
842 843
      class(elpa_impl_t), intent(in) :: self
      character(kind=c_char, len=*), intent(in) :: option_name
844 845 846 847
      type(c_ptr) :: ptr
      integer, intent(out), optional :: error
      integer :: val, actual_error
      character(kind=c_char, len=elpa_index_int_value_to_strlen_c(self%index, option_name // C_NULL_CHAR)), pointer :: string
848

849 850
      nullify(string)

851
      call self%get(option_name, val, actual_error)
852 853 854 855 856
      if (actual_error /= ELPA_OK) then
        if (present(error)) then
          error = actual_error
        endif
        return
857 858
      endif

859 860 861 862
      actual_error = elpa_int_value_to_string_c(option_name // C_NULL_CHAR, val, ptr)
      if (c_associated(ptr)) then
        call c_f_pointer(ptr, string)
      endif
863

864 865 866 867
      if (present(error)) then
        error = actual_error
      endif
    end function
868

Andreas Marek's avatar
Andreas Marek committed
869

870 871 872 873 874 875 876 877 878
    !c> /*! \brief C interface for the implementation of the elpa_set_double method
    !c> *  This method is available to the user as C generic elpa_set method
    !c> *
    !c> *  \param  handle  handle of the ELPA object for which a key/value pair should be set
    !c> *  \param  name    the name of the key
    !c> *  \param  value   the value to be set for the key
    !c> *  \param  error   on return the error code, which can be queried with elpa_strerr()
    !c> *  \result void
    !c> */
879
    !c> void elpa_set_double(elpa_t handle, const char *name, double value, int *error);
880
    subroutine elpa_set_double_c(handle, name_p, value, error) bind(C, name="elpa_set_double")
Andreas Marek's avatar
Andreas Marek committed
881 882 883
      type(c_ptr), intent(in), value                :: handle
      type(elpa_impl_t), pointer                    :: self
      type(c_ptr), intent(in), value                :: name_p
884
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
885 886
      real(kind=c_double), intent(in), value        :: value
      integer(kind=c_int), intent(in)               :: error
887

888 889 890 891 892
      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
      call elpa_set_double(self, name, value, error)
    end subroutine

893

894
    !c> /*! \brief C interface for the implementation of the elpa_get_double method
895 896 897 898 899 900 901 902
    !c> *  This method is available to the user as C generic elpa_get method
    !c> *
    !c> *  \param  handle  handle of the ELPA object for which a key/value pair should be queried
    !c> *  \param  name    the name of the key
    !c> *  \param  value   the value to be obtain for the key
    !c> *  \param  error   on return the error code, which can be queried with elpa_strerr()
    !c> *  \result void
    !c> */
903 904
    !c> void elpa_get_double(elpa_t handle, const char *name, double *value, int *error);
    subroutine elpa_get_double_c(handle, name_p, value, error) bind(C, name="elpa_get_double")
Andreas Marek's avatar
Andreas Marek committed
905 906 907
      type(c_ptr), intent(in), value                :: handle
      type(elpa_impl_t), pointer                    :: self
      type(c_ptr), intent(in), value                :: name_p
Andreas Marek's avatar
Andreas Marek committed
908
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
909 910
      real(kind=c_double)                           :: value
      integer(kind=c_int), intent(inout)            :: error
911

Andreas Marek's avatar
Andreas Marek committed
912 913
      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
914 915
      call elpa_get_double(self, name, value, error)
    end subroutine
916
 
Andreas Marek's avatar
Andreas Marek committed
917

918 919 920 921 922
    !> \brief function to associate a pointer with an integer value
    !> Parameters
    !> \param   self        class(elpa_impl_t) the allocated ELPA object
    !> \param   name        string: the name of the entry
    !> \result  value       integer, pointer: the value for the entry
923
    function elpa_associate_int(self, name) result(value)
924
      class(elpa_impl_t)             :: self
925 926
      character(*), intent(in)       :: name
      integer(kind=c_int), pointer   :: value
Andreas Marek's avatar
Andreas Marek committed
927

928 929
      type(c_ptr)                    :: value_p

930
      value_p = elpa_index_get_int_loc_c(self%index, name // c_null_char)
931 932 933
      if (.not. c_associated(value_p)) then
        write(error_unit, '(a,a,a)') "ELPA: Warning, received NULL pointer for entry '", name, "'"
      endif
934 935
      call c_f_pointer(value_p, value)
    end function
Andreas Marek's avatar
Andreas Marek committed
936

937

938 939 940 941 942 943 944
    !> \brief function to querry the timing information at a certain level
    !> Parameters
    !> \param   self            class(elpa_impl_t) the allocated ELPA object
    !> \param   name1 .. name6  string: the string identifier for the timer region.
    !>                                  at the moment 6 nested levels can be queried
    !> \result  s               double: the timer metric for the region. Might be seconds,
    !>                                  or any other supported metric
945 946 947 948 949 950
    function elpa_get_time(self, name1, name2, name3, name4, name5, name6) result(s)
      class(elpa_impl_t), intent(in) :: self
      ! this is clunky, but what can you do..
      character(len=*), intent(in), optional :: name1, name2, name3, name4, name5, name6
      real(kind=c_double) :: s

951
#ifdef HAVE_DETAILED_TIMINGS
952
      s = self%timer%get(name1, name2, name3, name4, name5, name6)
953 954 955
#else
      s = -1.0
#endif
956 957 958
    end function


959 960 961 962 963
    !> \brief function to print the timing tree below at a certain level
    !> Parameters
    !> \param   self            class(elpa_impl_t) the allocated ELPA object
    !> \param   name1 .. name6  string: the string identifier for the timer region.
    !>                                  at the moment 4 nested levels can be specified
964
    subroutine elpa_print_times(self, name1, name2, name3, name4)
Lorenz Huedepohl's avatar