elpa_impl.F90 74.4 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
  use elpa_abstract_impl
53
  use, intrinsic :: iso_c_binding
54
  implicit none
55

56 57
  private
  public :: elpa_impl_allocate
58

59
!> \brief Definition of the extended elpa_impl_t type
60
  type, extends(elpa_abstract_impl_t) :: elpa_impl_t
Andreas Marek's avatar
Andreas Marek committed
61
   private
62
   type(c_ptr)         :: index = C_NULL_PTR
63

64
   !> \brief methods available with the elpa_impl_t type
65
   contains
66
     !> \brief the puplic methods
67
     ! con-/destructor
68 69
     procedure, public :: setup => elpa_setup                   !< a setup method: implemented in elpa_setup
     procedure, public :: destroy => elpa_destroy               !< a destroy method: implemented in elpa_destroy
70

71
     ! KV store
72 73 74 75
     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
76

77 78 79 80 81 82

     ! timer
     procedure, public :: get_time => elpa_get_time
     procedure, public :: print_times => elpa_print_times


83
     !> \brief the private methods
84

85
     procedure, private :: elpa_set_integer                     !< private methods to implement the setting of an integer/double key/value pair
86
     procedure, private :: elpa_set_double
87

88 89 90
     procedure, private :: elpa_get_integer                     !< private methods to implement the querry of an integer/double key/value pair
     procedure, private :: elpa_get_double

Andreas Marek's avatar
Andreas Marek committed
91
     procedure, private :: elpa_solve_d                         !< private methods to implement the solve step for real/complex
92
                                                                !< double/single matrices
93 94 95
     procedure, private :: elpa_solve_f
     procedure, private :: elpa_solve_dc
     procedure, private :: elpa_solve_fc
96

97 98
     procedure, private :: elpa_hermitian_multiply_d            !< private methods to implement a "hermitian" multiplication of matrices a and b
     procedure, private :: elpa_hermitian_multiply_f            !< for real valued matrices:   a**T * b
Andreas Marek's avatar
Andreas Marek committed
99
     procedure, private :: elpa_hermitian_multiply_dc           !< for complex valued matrices:   a**H * b
100
     procedure, private :: elpa_hermitian_multiply_fc
101

Andreas Marek's avatar
Andreas Marek committed
102
     procedure, private :: elpa_cholesky_d                      !< private methods to implement the cholesky factorisation of
103
                                                                !< real/complex double/single matrices
104 105 106
     procedure, private :: elpa_cholesky_f
     procedure, private :: elpa_cholesky_dc
     procedure, private :: elpa_cholesky_fc
107

Andreas Marek's avatar
Andreas Marek committed
108
     procedure, private :: elpa_invert_trm_d                    !< private methods to implement the inversion of a triangular
109
                                                                !< real/complex double/single matrix
110 111 112
     procedure, private :: elpa_invert_trm_f
     procedure, private :: elpa_invert_trm_dc
     procedure, private :: elpa_invert_trm_fc
113

Andreas Marek's avatar
Andreas Marek committed
114 115
     procedure, private :: elpa_solve_tridi_d                   !< private methods to implement the solve step for a real valued
     procedure, private :: elpa_solve_tridi_f                   !< double/single tridiagonal matrix
116

117
     procedure, private :: associate_int => elpa_associate_int  !< private method to set some pointers
118

119
  end type elpa_impl_t
120

121
  !> \brief the implementation of the private methods
122
  contains
123 124 125 126
    !> \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
127
    function elpa_impl_allocate(error) result(obj)
Andreas Marek's avatar
Andreas Marek committed
128 129
      use precision
      use elpa_utilities, only : error_unit
Lorenz Huedepohl's avatar
Lorenz Huedepohl committed
130
      use elpa_generated_fortran_interfaces
Andreas Marek's avatar
Andreas Marek committed
131

132 133 134 135
      type(elpa_impl_t), pointer   :: obj
      integer, optional            :: error

      allocate(obj)
Andreas Marek's avatar
Andreas Marek committed
136

Andreas Marek's avatar
Andreas Marek committed
137
      ! check whether init has ever been called
138
      if ( elpa_initialized() .ne. ELPA_OK) then
139
        write(error_unit, *) "elpa_allocate(): you must call elpa_init() once before creating instances of ELPA"
140 141
        if(present(error)) then
          error = ELPA_ERROR
142
        endif
Andreas Marek's avatar
Andreas Marek committed
143 144
        return
      endif
Andreas Marek's avatar
Andreas Marek committed
145

146
      obj%index = elpa_index_instance_c()
147 148

      ! Associate some important integer pointers for convenience
149 150 151 152 153 154 155 156
      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")

      if(present(error)) then
        error = ELPA_OK
157 158
      endif
    end function
Andreas Marek's avatar
Andreas Marek committed
159

160 161

    !c> elpa_t elpa_allocate();
162
    function elpa_impl_allocate_c(error) result(ptr) bind(C, name="elpa_allocate")
163 164 165 166 167 168 169 170 171 172
      integer(kind=c_int) :: error
      type(c_ptr) :: ptr
      type(elpa_impl_t), pointer :: obj

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


    !c> void elpa_deallocate(elpa_t handle);
173
    subroutine elpa_impl_deallocate_c(handle) bind(C, name="elpa_deallocate")
174 175 176 177 178 179 180 181 182
      type(c_ptr), value :: handle
      type(elpa_impl_t), pointer :: self

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


183 184 185 186
    !> \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
187
    function elpa_setup(self) result(error)
188
      use elpa1_impl, only : elpa_get_communicators_impl
189
      class(elpa_impl_t), intent(inout) :: self
190
      integer :: error, error2
191
      integer :: mpi_comm_parent, mpi_comm_rows, mpi_comm_cols, mpierr, process_row, process_col, timings
192

193
#ifdef WITH_MPI
194 195 196 197
      error = ELPA_ERROR
      if (self%is_set("mpi_comm_parent") == 1 .and. &
          self%is_set("process_row") == 1 .and. &
          self%is_set("process_col") == 1) then
198

199 200 201
        call self%get("mpi_comm_parent", mpi_comm_parent)
        call self%get("process_row", process_row)
        call self%get("process_col", process_col)
202
        mpierr = elpa_get_communicators_impl(&
203 204 205
                        mpi_comm_parent, &
                        process_row, &
                        process_col, &
206 207
                        mpi_comm_rows, &
                        mpi_comm_cols)
208

209 210 211
        call self%set("mpi_comm_rows", mpi_comm_rows)
        call self%set("mpi_comm_cols", mpi_comm_cols)

212
        error = ELPA_OK
213
      endif
214

215 216
      if (self%is_set("mpi_comm_rows") == 1 .and. self%is_set("mpi_comm_cols") == 1) then
        error = ELPA_OK
217
      endif
218 219 220
#else
      error = ELPA_OK
#endif
221

222
#ifdef HAVE_DETAILED_TIMINGS
223 224
      call self%get("timings",timings)
      if (timings == 1) then
225 226
        call self%timer%enable()
      endif
227
#endif
228

229
    end function
230

231 232

    !c> int elpa_setup(elpa_t handle);
233
    function elpa_setup_c(handle) result(error) bind(C, name="elpa_setup")
234 235 236 237 238 239 240 241 242
      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


243 244 245 246 247 248
    !> \brief subroutine to set an integer key/value pair
    !> Parameters
    !> \param   self       class(elpa_impl_t) the allocated ELPA object
    !> \param   name       string, the key
    !> \param   value      integer, the value to be set
    !> \result  error      integer, the error code
249
    subroutine elpa_set_integer(self, name, value, error)
250
      use iso_c_binding
251 252
      use elpa_generated_fortran_interfaces
      use elpa_utilities, only : error_unit
253
      class(elpa_impl_t)              :: self
254 255
      character(*), intent(in)        :: name
      integer(kind=c_int), intent(in) :: value
256 257
      integer, optional               :: error
      integer                         :: actual_error
258

259
      actual_error = elpa_index_set_int_value_c(self%index, name // c_null_char, value, 0)
260

261 262
      if (present(error)) then
        error = actual_error
263

264
      else if (actual_error /= ELPA_OK) then
265 266
        write(error_unit,'(a,i0,a)') "ELPA: Error setting option '" // name // "' to value ", value, &
                " (got: " // elpa_strerr(actual_error) // ") and you did not check for errors!"
267
      end if
268 269
    end subroutine

270 271

    !c> void elpa_set_integer(elpa_t handle, const char *name, int value, int *error);
272
    subroutine elpa_set_integer_c(handle, name_p, value, error) bind(C, name="elpa_set_integer")
273 274 275 276 277 278 279 280 281 282 283 284 285
      type(c_ptr), intent(in), value :: handle
      type(elpa_impl_t), pointer :: self
      type(c_ptr), intent(in), value :: name_p
      character(len=elpa_strlen_c(name_p)), pointer :: name
      integer(kind=c_int), intent(in), value :: value
      integer(kind=c_int), optional, intent(in) :: error

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


286 287 288 289
    !> \brief function to get an integer key/value pair
    !> Parameters
    !> \param   self       class(elpa_impl_t) the allocated ELPA object
    !> \param   name       string, the key
290
    !> \param   value      integer, the value of the key/vaue pair
291
    !> \param   error      integer, optional, to store an error code
292
    subroutine elpa_get_integer(self, name, value, error)
293
      use iso_c_binding
294
      use elpa_generated_fortran_interfaces
295
      use elpa_utilities, only : error_unit
296
      class(elpa_impl_t)             :: self
297 298
      character(*), intent(in)       :: name
      integer(kind=c_int)            :: value
299
      integer, intent(out), optional :: error
300
      integer                        :: actual_error
301

302 303 304 305 306 307 308
      value = elpa_index_get_int_value_c(self%index, name // c_null_char, actual_error)
      if (present(error)) then
        error = actual_error
      else if (actual_error /= ELPA_OK) then
        write(error_unit,'(a)') "ELPA: Error getting option '" // name // "'" // &
                " (got: " // elpa_strerr(actual_error) // ") and you did not check for errors!"
      end if
309
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
310

Andreas Marek's avatar
Andreas Marek committed
311

312 313
    !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
314 315 316 317 318 319 320 321 322
      type(c_ptr), intent(in), value :: handle
      type(elpa_impl_t), pointer :: self
      type(c_ptr), intent(in), value :: name_p
      character(len=elpa_strlen_c(name_p)), pointer :: name
      integer(kind=c_int)  :: value
      integer(kind=c_int), optional, intent(inout) :: error

      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
323 324
      call elpa_get_integer(self, name, value, error)
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
325 326


327 328 329 330 331
    !> \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
332
    function elpa_is_set(self, name) result(state)
333 334
      use iso_c_binding
      use elpa_generated_fortran_interfaces
335
      class(elpa_impl_t)       :: self
336
      character(*), intent(in) :: name
337
      integer                  :: state
338

339
      state = elpa_index_value_is_set_c(self%index, name // c_null_char)
340 341
    end function

342 343 344 345 346 347
    !> \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
348 349 350 351 352 353 354 355 356 357 358 359 360
    function elpa_can_set(self, name, value) result(error)
      use iso_c_binding
      use elpa_generated_fortran_interfaces
      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


    function elpa_value_to_string(self, option_name, error) result(string)
361 362 363
      use elpa_generated_fortran_interfaces
      class(elpa_impl_t), intent(in) :: self
      character(kind=c_char, len=*), intent(in) :: option_name
364 365 366 367
      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
368

369 370
      nullify(string)

371
      call self%get(option_name, val, actual_error)
372 373 374 375 376
      if (actual_error /= ELPA_OK) then
        if (present(error)) then
          error = actual_error
        endif
        return
377 378
      endif

379 380 381 382
      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
383

384 385 386 387
      if (present(error)) then
        error = actual_error
      endif
    end function
388

389 390

    subroutine elpa_set_double(self, name, value, error)
Andreas Marek's avatar
Andreas Marek committed
391
      use iso_c_binding
Lorenz Huedepohl's avatar
Lorenz Huedepohl committed
392
      use elpa_generated_fortran_interfaces
393
      use elpa_utilities, only : error_unit
394
      class(elpa_impl_t)              :: self
395
      character(*), intent(in)        :: name
396
      real(kind=c_double), intent(in) :: value
397 398
      integer, optional               :: error
      integer                         :: actual_error
Andreas Marek's avatar
Andreas Marek committed
399

400
      actual_error = elpa_index_set_double_value_c(self%index, name // c_null_char, value, 0)
Andreas Marek's avatar
Andreas Marek committed
401

402 403 404
      if (present(error)) then
        error = actual_error
      else if (actual_error /= ELPA_OK) then
405 406
        write(error_unit,'(a,es12.5,a)') "ELPA: Error setting option '" // name // "' to value ", value, &
                " (got: " // elpa_strerr(actual_error) // ") and you did not check for errors!"
407 408
      end if
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
409 410


411
    !c> void elpa_set_double(elpa_t handle, const char *name, double value, int *error);
412
    subroutine elpa_set_double_c(handle, name_p, value, error) bind(C, name="elpa_set_double")
413 414 415 416 417 418 419 420 421 422 423 424 425
      type(c_ptr), intent(in), value :: handle
      type(elpa_impl_t), pointer :: self
      type(c_ptr), intent(in), value :: name_p
      character(len=elpa_strlen_c(name_p)), pointer :: name
      real(kind=c_double), intent(in), value :: value
      integer(kind=c_int), optional, intent(in) :: error

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


426
    subroutine elpa_get_double(self, name, value, error)
Andreas Marek's avatar
Andreas Marek committed
427
      use iso_c_binding
Lorenz Huedepohl's avatar
Lorenz Huedepohl committed
428
      use elpa_generated_fortran_interfaces
429
      use elpa_utilities, only : error_unit
430
      class(elpa_impl_t)             :: self
431
      character(*), intent(in)       :: name
432
      real(kind=c_double)            :: value
433
      integer, intent(out), optional :: error
434
      integer                        :: actual_error
435

436 437 438 439 440 441 442
      value = elpa_index_get_double_value_c(self%index, name // c_null_char, actual_error)
      if (present(error)) then
        error = actual_error
      else if (actual_error /= ELPA_OK) then
        write(error_unit,'(a)') "ELPA: Error getting option '" // name // "'" // &
                " (got: " // elpa_strerr(actual_error) // ") and you did not check for errors!"
      end if
443
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
444

445 446
    !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
447 448 449 450 451 452 453 454 455
      type(c_ptr), intent(in), value :: handle
      type(elpa_impl_t), pointer :: self
      type(c_ptr), intent(in), value :: name_p
      character(len=elpa_strlen_c(name_p)), pointer :: name
      real(kind=c_double)  :: value
      integer(kind=c_int), optional, intent(inout) :: error

      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
456 457
      call elpa_get_double(self, name, value, error)
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
458 459


460
    function elpa_associate_int(self, name) result(value)
Andreas Marek's avatar
Andreas Marek committed
461
      use iso_c_binding
462
      use elpa_generated_fortran_interfaces
463 464
      use elpa_utilities, only : error_unit
      class(elpa_impl_t)             :: self
465 466
      character(*), intent(in)       :: name
      integer(kind=c_int), pointer   :: value
Andreas Marek's avatar
Andreas Marek committed
467

468 469
      type(c_ptr)                    :: value_p

470
      value_p = elpa_index_get_int_loc_c(self%index, name // c_null_char)
471 472 473
      if (.not. c_associated(value_p)) then
        write(error_unit, '(a,a,a)') "ELPA: Warning, received NULL pointer for entry '", name, "'"
      endif
474 475
      call c_f_pointer(value_p, value)
    end function
Andreas Marek's avatar
Andreas Marek committed
476

477

478 479 480 481 482 483
    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

484
#ifdef HAVE_DETAILED_TIMINGS
485
      s = self%timer%get(name1, name2, name3, name4, name5, name6)
486 487 488
#else
      s = -1.0
#endif
489 490 491 492 493
    end function


    subroutine elpa_print_times(self)
      class(elpa_impl_t), intent(in) :: self
494
#ifdef HAVE_DETAILED_TIMINGS
495
      call self%timer%print()
496
#endif
497 498
    end subroutine

Andreas Marek's avatar
Andreas Marek committed
499 500
    !>  \brief elpa_solve_d: class method to solve the eigenvalue problem for double real matrices
    !>
501 502
    !>  The dimensions of the matrix a (locally ditributed and global), the block-cyclic distribution
    !>  blocksize, the number of eigenvectors
Andreas Marek's avatar
Andreas Marek committed
503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523
    !>  to be computed and the MPI communicators are already known to the object and MUST be set BEFORE
    !>  with the class method "setup"
    !>
    !>  It is possible to change the behaviour of the method by setting tunable parameters with the
    !>  class method "set"
    !>
    !>  Parameters
    !>
    !>  \param a                                    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 ev                                   On output: eigenvalues of a, every processor gets the complete set
    !>
    !>  \param q                                    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 error                                integer, optional: returns an error code, which can be queried with elpa_strerr
524
    subroutine elpa_solve_d(self, a, ev, q, error)
525 526
      use elpa2_impl
      use elpa1_impl
527
      use elpa_utilities, only : error_unit
Andreas Marek's avatar
Andreas Marek committed
528
      use iso_c_binding
529
      class(elpa_impl_t)  :: self
Andreas Marek's avatar
Andreas Marek committed
530

531 532 533
#ifdef USE_ASSUMED_SIZE
      real(kind=c_double) :: a(self%local_nrows, *), q(self%local_nrows, *)
#else
534
      real(kind=c_double) :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
535
#endif
536
      real(kind=c_double) :: ev(self%na)
537

538
      integer, optional   :: error
539
      integer(kind=c_int) :: error_actual, solver
540
      logical             :: success_l
541

542

543 544
      call self%get("solver", solver)
      if (solver .eq. ELPA_SOLVER_1STAGE) then
545
        success_l = elpa_solve_evp_real_1stage_double_impl(self, a, ev, q)
546

547
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
548
        success_l = elpa_solve_evp_real_2stage_double_impl(self, a, ev, q)
549 550 551 552
      else
        print *,"unknown solver"
        stop
      endif
553

554
      if (present(error)) then
555
        if (success_l) then
556
          error = ELPA_OK
557
        else
558
          error = ELPA_ERROR
559 560 561 562 563 564
        endif
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
    end subroutine

565 566
    !c> void elpa_solve_d(elpa_t handle, double *a, double *ev, double *q, int *error);
    subroutine elpa_solve_d_c(handle, a_p, ev_p, q_p, error) bind(C, name="elpa_solve_d")
567 568 569 570 571 572 573 574 575 576 577
      type(c_ptr), intent(in), value :: handle, a_p, ev_p, q_p
      integer(kind=c_int), optional, intent(in) :: error

      real(kind=c_double), pointer :: a(:, :), q(:, :), ev(:)
      type(elpa_impl_t), pointer  :: self

      call c_f_pointer(handle, self)
      call c_f_pointer(a_p, a, [self%local_nrows, self%local_ncols])
      call c_f_pointer(ev_p, ev, [self%na])
      call c_f_pointer(q_p, q, [self%local_nrows, self%local_ncols])

578
      call elpa_solve_d(self, a, ev, q, error)
579 580
    end subroutine

Andreas Marek's avatar
Andreas Marek committed
581 582 583

    !>  \brief elpa_solve_f: class method to solve the eigenvalue problem for float real matrices
    !>
584 585
    !>  The dimensions of the matrix a (locally ditributed and global), the block-cyclic distribution
    !>  blocksize, the number of eigenvectors
Andreas Marek's avatar
Andreas Marek committed
586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606
    !>  to be computed and the MPI communicators are already known to the object and MUST be set BEFORE
    !>  with the class method "setup"
    !>
    !>  It is possible to change the behaviour of the method by setting tunable parameters with the
    !>  class method "set"
    !>
    !>  Parameters
    !>
    !>  \param a                                    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 ev                                   On output: eigenvalues of a, every processor gets the complete set
    !>
    !>  \param q                                    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 error                                integer, optional: returns an error code, which can be queried with elpa_strerr
607
    subroutine elpa_solve_f(self, a, ev, q, error)
608 609
      use elpa2_impl
      use elpa1_impl
610 611
      use elpa_utilities, only : error_unit
      use iso_c_binding
612
      class(elpa_impl_t)  :: self
613 614 615
#ifdef USE_ASSUMED_SIZE
      real(kind=c_float)  :: a(self%local_nrows, *), q(self%local_nrows, *)
#else
616
      real(kind=c_float)  :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
617
#endif
618
      real(kind=c_float)  :: ev(self%na)
619

620
      integer, optional   :: error
621
      integer(kind=c_int) :: error_actual, solver
622
      logical             :: success_l
623

624
#ifdef WANT_SINGLE_PRECISION_REAL
625

626 627
      call self%get("solver",solver)
      if (solver .eq. ELPA_SOLVER_1STAGE) then
628
        success_l = elpa_solve_evp_real_1stage_single_impl(self, a, ev, q)
629

630
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
631
        success_l = elpa_solve_evp_real_2stage_single_impl(self, a, ev, q)
632 633 634 635
      else
        print *,"unknown solver"
        stop
      endif
636

637
      if (present(error)) then
638
        if (success_l) then
639
          error = ELPA_OK
640
        else
641
          error = ELPA_ERROR
642 643 644 645 646
        endif
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
#else
647
      print *,"This installation of the ELPA library has not been build with single-precision support"
648
      error = ELPA_ERROR
649 650 651
#endif
    end subroutine

652

653 654
    !c> void elpa_solve_f(elpa_t handle, float *a, float *ev, float *q, int *error);
    subroutine elpa_solve_f_c(handle, a_p, ev_p, q_p, error) bind(C, name="elpa_solve_f")
655 656 657 658 659 660 661 662 663 664 665
      type(c_ptr), intent(in), value :: handle, a_p, ev_p, q_p
      integer(kind=c_int), optional, intent(in) :: error

      real(kind=c_float), pointer :: a(:, :), q(:, :), ev(:)
      type(elpa_impl_t), pointer  :: self

      call c_f_pointer(handle, self)
      call c_f_pointer(a_p, a, [self%local_nrows, self%local_ncols])
      call c_f_pointer(ev_p, ev, [self%na])
      call c_f_pointer(q_p, q, [self%local_nrows, self%local_ncols])

666
      call elpa_solve_f(self, a, ev, q, error)
667 668 669
    end subroutine


Andreas Marek's avatar
Andreas Marek committed
670 671
    !>  \brief elpa_solve_dc: class method to solve the eigenvalue problem for double complex matrices
    !>
672 673
    !>  The dimensions of the matrix a (locally ditributed and global), the block-cyclic distribution
    !>  blocksize, the number of eigenvectors
Andreas Marek's avatar
Andreas Marek committed
674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694
    !>  to be computed and the MPI communicators are already known to the object and MUST be set BEFORE
    !>  with the class method "setup"
    !>
    !>  It is possible to change the behaviour of the method by setting tunable parameters with the
    !>  class method "set"
    !>
    !>  Parameters
    !>
    !>  \param a                                    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 ev                                   On output: eigenvalues of a, every processor gets the complete set
    !>
    !>  \param q                                    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 error                                integer, optional: returns an error code, which can be queried with elpa_strerr
695
    subroutine elpa_solve_dc(self, a, ev, q, error)
696 697
      use elpa2_impl
      use elpa1_impl
698 699
      use elpa_utilities, only : error_unit
      use iso_c_binding
700
      class(elpa_impl_t)             :: self
701

702 703 704
#ifdef USE_ASSUMED_SIZE
      complex(kind=c_double_complex) :: a(self%local_nrows, *), q(self%local_nrows, *)
#else
705
      complex(kind=c_double_complex) :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
706
#endif
707
      real(kind=c_double)            :: ev(self%na)
708

709
      integer, optional              :: error
710
      integer(kind=c_int)            :: error_actual, solver
711
      logical                        :: success_l
712

713 714
      call self%get("solver", solver)
      if (solver .eq. ELPA_SOLVER_1STAGE) then
715
        success_l = elpa_solve_evp_complex_1stage_double_impl(self, a, ev, q)
716

717
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
718
        success_l = elpa_solve_evp_complex_2stage_double_impl(self,  a, ev, q)
719 720 721 722
      else
        print *,"unknown solver"
        stop
      endif
723

724
      if (present(error)) then
725
        if (success_l) then
726
          error = ELPA_OK
727
        else
728
          error = ELPA_ERROR
729 730 731 732 733 734 735
        endif
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
    end subroutine


736 737
    !c> void elpa_solve_dc(elpa_t handle, double complex *a, double *ev, double complex *q, int *error);
    subroutine elpa_solve_dc_c(handle, a_p, ev_p, q_p, error) bind(C, name="elpa_solve_dc")
738 739 740 741 742 743 744 745 746 747 748 749
      type(c_ptr), intent(in), value :: handle, a_p, ev_p, q_p
      integer(kind=c_int), optional, intent(in) :: error

      complex(kind=c_double_complex), pointer :: a(:, :), q(:, :)
      real(kind=c_double), pointer :: ev(:)
      type(elpa_impl_t), pointer  :: self

      call c_f_pointer(handle, self)
      call c_f_pointer(a_p, a, [self%local_nrows, self%local_ncols])
      call c_f_pointer(ev_p, ev, [self%na])
      call c_f_pointer(q_p, q, [self%local_nrows, self%local_ncols])

750
      call elpa_solve_dc(self, a, ev, q, error)
751 752 753
    end subroutine


Andreas Marek's avatar
Andreas Marek committed
754 755
    !>  \brief elpa_solve_fc: class method to solve the eigenvalue problem for float complex matrices
    !>
756 757
    !>  The dimensions of the matrix a (locally ditributed and global), the block-cyclic distribution
    !>  blocksize, the number of eigenvectors
Andreas Marek's avatar
Andreas Marek committed
758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778
    !>  to be computed and the MPI communicators are already known to the object and MUST be set BEFORE
    !>  with the class method "setup"
    !>
    !>  It is possible to change the behaviour of the method by setting tunable parameters with the
    !>  class method "set"
    !>
    !>  Parameters
    !>
    !>  \param a                                    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 ev                                   On output: eigenvalues of a, every processor gets the complete set
    !>
    !>  \param q                                    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 error                                integer, optional: returns an error code, which can be queried with elpa_strerr
779
    subroutine elpa_solve_fc(self, a, ev, q, error)
780 781
      use elpa2_impl
      use elpa1_impl
782 783 784
      use elpa_utilities, only : error_unit

      use iso_c_binding
785
      class(elpa_impl_t)            :: self
786
#ifdef USE_ASSUMED_SIZE
Andreas Marek's avatar
Andreas Marek committed
787
      complex(kind=c_float_complex) :: a(self%local_nrows, *), q(self%local_nrows, *)
788
#else
Andreas Marek's avatar
Andreas Marek committed
789
      complex(kind=c_float_complex) :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
790
#endif
Andreas Marek's avatar
Andreas Marek committed
791
      real(kind=c_float)            :: ev(self%na)
792

793
      integer, optional             :: error
794
      integer(kind=c_int)           :: error_actual, solver
795
      logical                       :: success_l
796 797

#ifdef WANT_SINGLE_PRECISION_COMPLEX
798

799 800
      call self%get("solver", solver)
      if (solver .eq. ELPA_SOLVER_1STAGE) then
801
        success_l = elpa_solve_evp_complex_1stage_single_impl(self, a, ev, q)
802

803
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
804
        success_l = elpa_solve_evp_complex_2stage_single_impl(self,  a, ev, q)
805 806 807 808
      else
        print *,"unknown solver"
        stop
      endif
809

810
      if (present(error)) then
811
        if (success_l) then
812
          error = ELPA_OK
813
        else
814
          error = ELPA_ERROR
815 816 817 818 819
        endif
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
#else
820
      print *,"This installation of the ELPA library has not been build with single-precision support"
821
      error = ELPA_ERROR
822 823 824
#endif
    end subroutine

825

826 827
    !c> void elpa_solve_fc(elpa_t handle, float complex *a, float *ev, float complex *q, int *error);
    subroutine elpa_solve_fc_c(handle, a_p, ev_p, q_p, error) bind(C, name="elpa_solve_fc")
828 829 830 831 832 833 834 835 836 837 838 839
      type(c_ptr), intent(in), value :: handle, a_p, ev_p, q_p
      integer(kind=c_int), optional, intent(in) :: error

      complex(kind=c_float_complex), pointer :: a(:, :), q(:, :)
      real(kind=c_float), pointer :: ev(:)
      type(elpa_impl_t), pointer  :: self

      call c_f_pointer(handle, self)
      call c_f_pointer(a_p, a, [self%local_nrows, self%local_ncols])
      call c_f_pointer(ev_p, ev, [self%na])
      call c_f_pointer(q_p, q, [self%local_nrows, self%local_ncols])

840
      call elpa_solve_fc(self, a, ev, q, error)
841 842
    end subroutine

Andreas Marek's avatar
Andreas Marek committed
843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879
    !> \brief  elpa_hermitian_multiply_d: class method to perform C : = A**T * B for double real matrices
    !>         where   A is a square matrix (na,na) which is optionally upper or lower triangular
    !>                 B is a (na,ncb) matrix
    !>                 C is a (na,ncb) matrix where optionally only the upper or lower
    !>                   triangle may be computed
    !>
    !> the MPI commicators and the block-cyclic distribution block size are already known to the type.
    !> Thus the class method "setup" must be called BEFORE this method is used
    !>
    !> \details
    !>
    !> \param  uplo_a               'U' if A is upper triangular
    !>                              'L' if A is lower triangular
    !>                              anything else if A is a full matrix
    !>                              Please note: This pertains to the original A (as set in the calling program)
    !>                                           whereas the transpose of A is used for calculations
    !>                              If uplo_a is 'U' or 'L', the other triangle is not used at all,
    !>                              i.e. it may contain arbitrary numbers
    !> \param uplo_c                'U' if only the upper diagonal part of C is needed
    !>                              'L' if only the upper diagonal part of C is needed
    !>                              anything else if the full matrix C is needed
    !>                              Please note: Even when uplo_c is 'U' or 'L', the other triangle may be
    !>                                            written to a certain extent, i.e. one shouldn't rely on the content there!
    !> \param na                    Number of rows/columns of global matrix A, number of rows of global matrices B and C
    !> \param ncb                   Number of columns  of global matrices B and C
    !> \param a                     matrix a
    !> \param nrows_a               number of rows of local (sub) matrix a
    !> \param ncols_a               number of columns of local (sub) matrix a
    !> \param b                     matrix b
    !> \param nrows_b               number of rows of local (sub) matrix b
    !> \param ncols_b               number of columns of local (sub) matrix b
    !> \param c                     matrix c
    !> \param nrows_c               number of rows of local (sub) matrix c
    !> \param ncols_c               number of columns of local (sub) matrix c
    !> \param error                 optional argument, error code which can be queried with elpa_strerr
    subroutine elpa_hermitian_multiply_d (self,uplo_a, uplo_c, na, ncb, a, nrows_a, ncols_a, b, nrows_b, ncols_b, &
                                          c, nrows_c, ncols_c, error)
880
      use iso_c_binding
881
      use elpa1_auxiliary_impl
882
      class(elpa_impl_t)              :: self
883
      character*1                     :: uplo_a, uplo_c
Andreas Marek's avatar
Andreas Marek committed
884
      integer(kind=c_int), intent(in) :: na, nrows_a, ncols_a, nrows_b, ncols_b, nrows_c, ncols_c, ncb
885
#ifdef USE_ASSUMED_SIZE
Andreas Marek's avatar
Andreas Marek committed
886
      real(kind=c_double)             :: a(nrows_a,*), b(nrows_b,*), c(nrows_c,*)
887
#else
Andreas Marek's avatar
Andreas Marek committed
888
      real(kind=c_double)             :: a(nrows_a,ncols_a), b(nrows_b,ncols_b), c(nrows_c,ncols_c)
889
#endif
890
      integer, optional               :: error
891 892
      logical                         :: success_l

Andreas Marek's avatar
Andreas Marek committed
893 894
      success_l = elpa_mult_at_b_real_double_impl(self, uplo_a, uplo_c, na, ncb, a, nrows_a, ncols_a, b, nrows_b, ncols_b, &
                                                  c, nrows_c, ncols_c)
895
      if (present(error)) then