elpa_impl.F90 134 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
60
61
  use precision
  use elpa2_impl
  use elpa1_impl
  use elpa1_auxiliary_impl
#ifdef WITH_MPI
  use elpa_mpi
#endif
  use elpa_generated_fortran_interfaces
  use elpa_utilities, only : error_unit

62
  use elpa_abstract_impl
63
  use elpa_autotune_impl
64
  use, intrinsic :: iso_c_binding
65
  implicit none
66

67
68
  private
  public :: elpa_impl_allocate
69

70
!> \brief Definition of the extended elpa_impl_t type
71
  type, extends(elpa_abstract_impl_t) :: elpa_impl_t
Andreas Marek's avatar
Andreas Marek committed
72
   private
73
   integer :: communicators_owned
74

75
   !> \brief methods available with the elpa_impl_t type
76
   contains
77
     !> \brief the puplic methods
78
     ! con-/destructor
79
80
     procedure, public :: setup => elpa_setup                   !< a setup method: implemented in elpa_setup
     procedure, public :: destroy => elpa_destroy               !< a destroy method: implemented in elpa_destroy
81

82
     ! KV store
83
84
85
86
     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
87

88
89
90
91

     ! timer
     procedure, public :: get_time => elpa_get_time
     procedure, public :: print_times => elpa_print_times
92
93
     procedure, public :: timer_start => elpa_timer_start
     procedure, public :: timer_stop => elpa_timer_stop
94
95


96
97
98
99
100
101
102
103
104
105
106
107
108
109
     !> \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
110
111
112
113
114
115
     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

116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
     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
137

Pavel Kus's avatar
Pavel Kus committed
138
     procedure, private :: elpa_transform_generalized_d
139
     procedure, private :: elpa_transform_back_generalized_d
Pavel Kus's avatar
Pavel Kus committed
140
     procedure, private :: elpa_transform_generalized_dc
141
     procedure, private :: elpa_transform_back_generalized_dc
Pavel Kus's avatar
Pavel Kus committed
142
143
#ifdef WANT_SINGLE_PRECISION_REAL
     procedure, private :: elpa_transform_generalized_f
144
     procedure, private :: elpa_transform_back_generalized_f
Pavel Kus's avatar
Pavel Kus committed
145
146
147
#endif
#ifdef WANT_SINGLE_PRECISION_COMPLEX
     procedure, private :: elpa_transform_generalized_fc
148
     procedure, private :: elpa_transform_back_generalized_fc
Pavel Kus's avatar
Pavel Kus committed
149
#endif
150

151
     procedure, public :: autotune_setup => elpa_autotune_setup
152
153
     procedure, public :: autotune_step => elpa_autotune_step
     procedure, public :: autotune_set_best => elpa_autotune_set_best
154

155
  end type elpa_impl_t
156
157

  !> \brief the implementation of the generic methods
158
  contains
159
160


161
162
163
164
    !> \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
165
166
167
168
169
    function elpa_impl_allocate(error) result(obj)
      type(elpa_impl_t), pointer   :: obj
      integer, optional            :: error

      allocate(obj)
Andreas Marek's avatar
Andreas Marek committed
170

Andreas Marek's avatar
Andreas Marek committed
171
      ! check whether init has ever been called
172
      if ( elpa_initialized() .ne. ELPA_OK) then
173
        write(error_unit, *) "elpa_allocate(): you must call elpa_init() once before creating instances of ELPA"
174
175
        if(present(error)) then
          error = ELPA_ERROR
176
        endif
Andreas Marek's avatar
Andreas Marek committed
177
178
        return
      endif
Andreas Marek's avatar
Andreas Marek committed
179

180
      obj%index = elpa_index_instance_c()
181
182

      ! Associate some important integer pointers for convenience
183
184
185
186
187
188
189
190
      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
191
192
      endif
    end function
Andreas Marek's avatar
Andreas Marek committed
193

194
195
196
197
198
    !c> /*! \brief C interface for the implementation of the elpa_allocate method
    !c> *
    !c> *  \param  none
    !c> *  \result elpa_t handle
    !c> */
199
    !c> elpa_t elpa_allocate();
200
    function elpa_impl_allocate_c(error) result(ptr) bind(C, name="elpa_allocate")
201
202
203
204
205
206
207
208
      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

209
210
211
212
213
    !c> /*! \brief C interface for the implementation of the elpa_deallocate method
    !c> *
    !c> *  \param  elpa_t  handle of ELPA object to be deallocated
    !c> *  \result void
    !c> */
214
    !c> void elpa_deallocate(elpa_t handle);
215
    subroutine elpa_impl_deallocate_c(handle) bind(C, name="elpa_deallocate")
216
217
218
219
220
221
222
223
224
      type(c_ptr), value :: handle
      type(elpa_impl_t), pointer :: self

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


225
226
227
228
229
    !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> */
230
231
232
    !c> void elpa_autotune_deallocate(elpa_autotune_t handle);
    subroutine elpa_autotune_impl_deallocate_c( autotune_handle) bind(C, name="elpa_autotune_deallocate")
      type(c_ptr), value                  :: autotune_handle
233

234
235
236
      type(elpa_autotune_impl_t), pointer :: self

      call c_f_pointer(autotune_handle, self)
237
238
239
240
241
      call self%destroy()
      deallocate(self)
    end subroutine


242
243
244
245
    !> \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
246
    function elpa_setup(self) result(error)
247
248
      class(elpa_impl_t), intent(inout)   :: self
      integer                             :: error, timings
249

250
#ifdef WITH_MPI
251
252
253
      integer                             :: mpi_comm_parent, mpi_comm_rows, mpi_comm_cols, &
                                             mpierr, mpierr2, process_row, process_col, mpi_string_length
      character(len=MPI_MAX_ERROR_STRING) :: mpierr_string
254
#endif
255

256
#ifdef HAVE_DETAILED_TIMINGS
Andreas Marek's avatar
Andreas Marek committed
257
      call self%get("timings",timings, error)
258
259
260
261
262
263
      if (timings == 1) then
        call self%timer%enable()
      endif
#endif

      error = ELPA_OK
264

265
266
#ifdef WITH_MPI
      ! Create communicators ourselves
267
268
269
      if (self%is_set("mpi_comm_parent") == 1 .and. &
          self%is_set("process_row") == 1 .and. &
          self%is_set("process_col") == 1) then
270

Andreas Marek's avatar
Andreas Marek committed
271
272
273
        call self%get("mpi_comm_parent", mpi_comm_parent, error)
        call self%get("process_row", process_row, error)
        call self%get("process_col", process_col, error)
274
275
276
277
278
279
280

        ! 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)
281

282
283
284
285
286
287
288
289
290
291
292
293
        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
294

Andreas Marek's avatar
Andreas Marek committed
295
296
297
298
299
300
301
302
303
304
        call self%set("mpi_comm_rows", mpi_comm_rows,error)
        if (error .ne. ELPA_OK) then
          print *,"Problem setting option. Aborting..."
          stop
        endif
        call self%set("mpi_comm_cols", mpi_comm_cols,error)
        if (error .ne. ELPA_OK) then
          print *,"Problem setting option. Aborting..."
          stop
        endif
305

306
307
308
        ! remember that we created those communicators and we need to free them later
        self%communicators_owned = 1

309
        error = ELPA_OK
310
        return
311
      endif
312

313
      ! Externally supplied communicators
314
      if (self%is_set("mpi_comm_rows") == 1 .and. self%is_set("mpi_comm_cols") == 1) then
315
        self%communicators_owned = 0
316
        error = ELPA_OK
317
        return
318
      endif
319

320
321
      ! Otherwise parameters are missing
      error = ELPA_ERROR
322
#endif
323

324
    end function
325

326
327
328
329
330
331
    !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> */
332
    !c> int elpa_setup(elpa_t handle);
333
    function elpa_setup_c(handle) result(error) bind(C, name="elpa_setup")
334
335
336
337
338
339
340
341
342
      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


343
344
345
346
347
348
349
350
351
    !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> */
352
    !c> void elpa_set_integer(elpa_t handle, const char *name, int value, int *error);
353
    subroutine elpa_set_integer_c(handle, name_p, value, error) bind(C, name="elpa_set_integer")
Andreas Marek's avatar
Andreas Marek committed
354
355
356
      type(c_ptr), intent(in), value                :: handle
      type(elpa_impl_t), pointer                    :: self
      type(c_ptr), intent(in), value                :: name_p
357
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
358
359
360
361
362
363
364
      integer(kind=c_int), intent(in), value        :: value

#ifdef USE_FORTRAN2008
      integer(kind=c_int) , intent(in), optional    :: error
#else
      integer(kind=c_int) , intent(in)              :: error
#endif
365
366
367
368
369
370
371

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


372
373
374
375
376
377
378
379
380
    !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> */
381
382
    !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
383
384
385
      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
386
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
387
388
389
390
391
392
      integer(kind=c_int)                           :: value
#ifdef ISE_FORTRAN2008
      integer(kind=c_int), intent(inout), optional  :: error
#else
      integer(kind=c_int), intent(inout)            :: error
#endif
Andreas Marek's avatar
Andreas Marek committed
393
394
      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
395
396
      call elpa_get_integer(self, name, value, error)
    end subroutine
Andreas Marek's avatar
Andreas Marek committed
397
398


399
400
401
402
403
    !> \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
404
405
    function elpa_is_set(self, name) result(state)
      class(elpa_impl_t)       :: self
406
      character(*), intent(in) :: name
407
      integer                  :: state
408

409
      state = elpa_index_value_is_set_c(self%index, name // c_null_char)
410
411
    end function

412
413
414
415
416
417
    !> \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
418
419
420
421
422
423
424
425
426
427
    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


428
429
430
431
432
433
    !> \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   
434
    function elpa_value_to_string(self, option_name, error) result(string)
435
436
      class(elpa_impl_t), intent(in) :: self
      character(kind=c_char, len=*), intent(in) :: option_name
437
438
439
440
      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
441

442
443
      nullify(string)

444
      call self%get(option_name, val, actual_error)
445
446
447
448
449
      if (actual_error /= ELPA_OK) then
        if (present(error)) then
          error = actual_error
        endif
        return
450
451
      endif

452
453
454
455
      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
456

457
458
459
460
      if (present(error)) then
        error = actual_error
      endif
    end function
461

Andreas Marek's avatar
Andreas Marek committed
462

463
464
465
466
467
468
469
470
471
    !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> */
472
    !c> void elpa_set_double(elpa_t handle, const char *name, double value, int *error);
473
    subroutine elpa_set_double_c(handle, name_p, value, error) bind(C, name="elpa_set_double")
Andreas Marek's avatar
Andreas Marek committed
474
475
476
      type(c_ptr), intent(in), value                :: handle
      type(elpa_impl_t), pointer                    :: self
      type(c_ptr), intent(in), value                :: name_p
477
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
478
479
480
481
482
483
      real(kind=c_double), intent(in), value        :: value
#ifdef USE_FORTRAN2008
      integer(kind=c_int), intent(in), optional     :: error
#else
      integer(kind=c_int), intent(in)               :: error
#endif
484
485
486
487
488
      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
      call elpa_set_double(self, name, value, error)
    end subroutine

489

490
    !c> /*! \brief C interface for the implementation of the elpa_get_double method
491
492
493
494
495
496
497
498
    !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> */
499
500
    !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
501
502
503
      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
504
      character(len=elpa_strlen_c(name_p)), pointer :: name
Andreas Marek's avatar
Andreas Marek committed
505
506
507
508
509
510
      real(kind=c_double)                           :: value
#ifdef USE_FORTRAN2008
      integer(kind=c_int), intent(inout), optional  :: error
#else
      integer(kind=c_int), intent(inout)            :: error
#endif
Andreas Marek's avatar
Andreas Marek committed
511
512
      call c_f_pointer(handle, self)
      call c_f_pointer(name_p, name)
513
514
      call elpa_get_double(self, name, value, error)
    end subroutine
515
 
Andreas Marek's avatar
Andreas Marek committed
516

517
518
519
520
521
    !> \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
522
    function elpa_associate_int(self, name) result(value)
523
      class(elpa_impl_t)             :: self
524
525
      character(*), intent(in)       :: name
      integer(kind=c_int), pointer   :: value
Andreas Marek's avatar
Andreas Marek committed
526

527
528
      type(c_ptr)                    :: value_p

529
      value_p = elpa_index_get_int_loc_c(self%index, name // c_null_char)
530
531
532
      if (.not. c_associated(value_p)) then
        write(error_unit, '(a,a,a)') "ELPA: Warning, received NULL pointer for entry '", name, "'"
      endif
533
534
      call c_f_pointer(value_p, value)
    end function
Andreas Marek's avatar
Andreas Marek committed
535

536

537
538
539
540
541
542
543
    !> \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
544
545
546
547
548
549
    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

550
#ifdef HAVE_DETAILED_TIMINGS
551
      s = self%timer%get(name1, name2, name3, name4, name5, name6)
552
553
554
#else
      s = -1.0
#endif
555
556
557
    end function


558
559
560
561
562
    !> \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
563
    subroutine elpa_print_times(self, name1, name2, name3, name4)
564
      class(elpa_impl_t), intent(in) :: self
565
      character(len=*), intent(in), optional :: name1, name2, name3, name4
566
#ifdef HAVE_DETAILED_TIMINGS
567
      call self%timer%print(name1, name2, name3, name4)
568
#endif
569
570
    end subroutine

571

572
573
574
575
    !> \brief function to start the timing of a code region
    !> Parameters
    !> \param   self            class(elpa_impl_t) the allocated ELPA object
    !> \param   name            string: a chosen identifier name for the code region
576
577
578
579
580
581
582
583
584
    subroutine elpa_timer_start(self, name)
      class(elpa_impl_t), intent(inout) :: self
      character(len=*), intent(in) :: name
#ifdef HAVE_DETAILED_TIMINGS
      call self%timer%start(name)
#endif
    end subroutine


585
586
587
588
    !> \brief function to stop the timing of a code region
    !> Parameters
    !> \param   self            class(elpa_impl_t) the allocated ELPA object
    !> \param   name            string: identifier name for the code region to stop
589
590
591
592
593
594
595
596
597
    subroutine elpa_timer_stop(self, name)
      class(elpa_impl_t), intent(inout) :: self
      character(len=*), intent(in) :: name
#ifdef HAVE_DETAILED_TIMINGS
      call self%timer%stop(name)
#endif
    end subroutine


598
    !>  \brief elpa_eigenvectors_d: class method to solve the eigenvalue problem for double real matrices
Andreas Marek's avatar
Andreas Marek committed
599
    !>
600
601
    !>  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
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
    !>  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
623
    subroutine elpa_eigenvectors_d(self, a, ev, q, error)
624
      class(elpa_impl_t)  :: self
Andreas Marek's avatar
Andreas Marek committed
625

626
627
628
#ifdef USE_ASSUMED_SIZE
      real(kind=c_double) :: a(self%local_nrows, *), q(self%local_nrows, *)
#else
629
      real(kind=c_double) :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
630
#endif
631
      real(kind=c_double) :: ev(self%na)
632

Andreas Marek's avatar
Andreas Marek committed
633
#ifdef USE_FORTRAN2008
634
      integer, optional   :: error
Andreas Marek's avatar
Andreas Marek committed
635
636
637
638
#else
      integer             :: error
#endif
      integer             :: error2
639
      integer(kind=c_int) :: solver
640
      logical             :: success_l
641

642

Andreas Marek's avatar
Andreas Marek committed
643
644
645
646
647
648
649
650
651
652
653
654
      call self%get("solver", solver,error2)
      if (error2 .ne. ELPA_OK) then
        print *,"Problem setting option. Aborting..."
        stop
      endif
#ifdef USE_FORTRAN2008
      if (present(error)) then
        error = error2
      endif
#else
      error = error2
#endif
655
      if (solver .eq. ELPA_SOLVER_1STAGE) then
656
        call self%autotune_timer%start("accumulator")
657
        success_l = elpa_solve_evp_real_1stage_double_impl(self, a, ev, q)
658
        call self%autotune_timer%stop("accumulator")
659

660
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
661
        call self%autotune_timer%start("accumulator")
662
        success_l = elpa_solve_evp_real_2stage_double_impl(self, a, ev, q)
663
664
        call self%autotune_timer%stop("accumulator")

665
666
667
668
      else
        print *,"unknown solver"
        stop
      endif
669

Andreas Marek's avatar
Andreas Marek committed
670
#ifdef USE_FORTRAN2008
671
      if (present(error)) then
672
        if (success_l) then
673
          error = ELPA_OK
674
        else
675
          error = ELPA_ERROR
676
677
678
679
        endif
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
Andreas Marek's avatar
Andreas Marek committed
680
681
682
683
684
685
686
#else
      if (success_l) then
        error = ELPA_OK
      else
        error = ELPA_ERROR
      endif
#endif
687
688
    end subroutine

689
690
    !c> void elpa_eigenvectors_d(elpa_t handle, double *a, double *ev, double *q, int *error);
    subroutine elpa_eigenvectors_d_c(handle, a_p, ev_p, q_p, error) bind(C, name="elpa_eigenvectors_d")
Andreas Marek's avatar
Andreas Marek committed
691
692
      type(c_ptr), intent(in), value            :: handle, a_p, ev_p, q_p
#ifdef USE_FORTRAN2008
693
      integer(kind=c_int), optional, intent(in) :: error
Andreas Marek's avatar
Andreas Marek committed
694
695
696
#else
      integer(kind=c_int), intent(in)           :: error
#endif
697

Andreas Marek's avatar
Andreas Marek committed
698
699
      real(kind=c_double), pointer              :: a(:, :), q(:, :), ev(:)
      type(elpa_impl_t), pointer                :: self
700
701
702
703
704
705

      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])

706
      call elpa_eigenvectors_d(self, a, ev, q, error)
707
708
    end subroutine

Andreas Marek's avatar
Andreas Marek committed
709

710
    !>  \brief elpa_eigenvectors_f: class method to solve the eigenvalue problem for float real matrices
Andreas Marek's avatar
Andreas Marek committed
711
    !>
712
713
    !>  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
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
    !>  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
735
    subroutine elpa_eigenvectors_f(self, a, ev, q, error)
736
      class(elpa_impl_t)  :: self
737
738
739
#ifdef USE_ASSUMED_SIZE
      real(kind=c_float)  :: a(self%local_nrows, *), q(self%local_nrows, *)
#else
740
      real(kind=c_float)  :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
741
#endif
742
      real(kind=c_float)  :: ev(self%na)
743

Andreas Marek's avatar
Andreas Marek committed
744
#ifdef USE_FORTRAN2008
745
      integer, optional   :: error
Andreas Marek's avatar
Andreas Marek committed
746
747
748
749
#else
      integer             :: error
#endif
      integer             :: error2
750
      integer(kind=c_int) :: solver
751
#ifdef WANT_SINGLE_PRECISION_REAL
752
      logical             :: success_l
753

Andreas Marek's avatar
Andreas Marek committed
754
755
756
757
758
759
760
761
762
763
764
765
      call self%get("solver",solver, error2)
      if (error2 .ne. ELPA_OK) then
         print *,"Problem getting option. Aborting..."
         stop
      endif
#if USE_FORTRAN2008                   
      if (present(error)) then        
        error  = error2               
      endif
#else
      error  = error2
#endif
766
      if (solver .eq. ELPA_SOLVER_1STAGE) then
767
        call self%autotune_timer%start("accumulator")
768
        success_l = elpa_solve_evp_real_1stage_single_impl(self, a, ev, q)
769
        call self%autotune_timer%stop("accumulator")
770

771
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
772
        call self%autotune_timer%start("accumulator")
773
        success_l = elpa_solve_evp_real_2stage_single_impl(self, a, ev, q)
774
775
        call self%autotune_timer%stop("accumulator")

776
777
778
779
      else
        print *,"unknown solver"
        stop
      endif
780

Andreas Marek's avatar
Andreas Marek committed
781
#ifdef USE_FORTRAN2008
782
      if (present(error)) then
783
        if (success_l) then
784
          error = ELPA_OK
785
        else
786
          error = ELPA_ERROR
787
788
789
790
        endif
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
Andreas Marek's avatar
Andreas Marek committed
791
792
793
794
795
796
797
798
#else
      if (success_l) then
        error = ELPA_OK
      else
        error = ELPA_ERROR
      endif
#endif

799
#else
800
      print *,"This installation of the ELPA library has not been build with single-precision support"
801
      error = ELPA_ERROR
802
803
804
#endif
    end subroutine

805

806
807
    !c> void elpa_eigenvectors_f(elpa_t handle, float *a, float *ev, float *q, int *error);
    subroutine elpa_eigenvectors_f_c(handle, a_p, ev_p, q_p, error) bind(C, name="elpa_eigenvectors_f")
Andreas Marek's avatar
Andreas Marek committed
808
809
      type(c_ptr), intent(in), value            :: handle, a_p, ev_p, q_p
#ifdef USE_FORTRAN2008
810
      integer(kind=c_int), optional, intent(in) :: error
Andreas Marek's avatar
Andreas Marek committed
811
812
813
#else
      integer(kind=c_int), intent(in)           :: error
#endif
814

Andreas Marek's avatar
Andreas Marek committed
815
816
      real(kind=c_float), pointer               :: a(:, :), q(:, :), ev(:)
      type(elpa_impl_t), pointer                :: self
817
818
819
820
821
822

      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])

823
      call elpa_eigenvectors_f(self, a, ev, q, error)
824
825
826
    end subroutine


827
    !>  \brief elpa_eigenvectors_dc: class method to solve the eigenvalue problem for double complex matrices
Andreas Marek's avatar
Andreas Marek committed
828
    !>
829
830
    !>  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
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
    !>  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
852
    subroutine elpa_eigenvectors_dc(self, a, ev, q, error)
853
      class(elpa_impl_t)             :: self
854

855
856
857
#ifdef USE_ASSUMED_SIZE
      complex(kind=c_double_complex) :: a(self%local_nrows, *), q(self%local_nrows, *)
#else
858
      complex(kind=c_double_complex) :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
859
#endif
860
      real(kind=c_double)            :: ev(self%na)
Andreas Marek's avatar
Andreas Marek committed
861
#ifdef USE_FORTRAN2008
862
      integer, optional              :: error
Andreas Marek's avatar
Andreas Marek committed
863
864
865
866
#else
      integer                        :: error
#endif
      integer                        :: error2
867
      integer(kind=c_int)            :: solver
868
      logical                        :: success_l
869

Andreas Marek's avatar
Andreas Marek committed
870
871
872
873
874
875
876
877
878
879
880
881
882
      call self%get("solver", solver,error2)
      if (error2 .ne. ELPA_OK) then
         print *,"Problem getting option. Aborting..."
         stop
      endif
#ifdef USE_FORTRAN2008
      if (present(error)) then
        error = error2
      endif
#else
      error = error2
#endif

883
      if (solver .eq. ELPA_SOLVER_1STAGE) then
884
        call self%autotune_timer%start("accumulator")
885
        success_l = elpa_solve_evp_complex_1stage_double_impl(self, a, ev, q)
886
        call self%autotune_timer%stop("accumulator")
887

888
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
889
        call self%autotune_timer%start("accumulator")
890
        success_l = elpa_solve_evp_complex_2stage_double_impl(self,  a, ev, q)
891
892
        call self%autotune_timer%stop("accumulator")

893
894
895
896
      else
        print *,"unknown solver"
        stop
      endif
897

Andreas Marek's avatar
Andreas Marek committed
898
#ifdef USE_FORTRAN2008
899
      if (present(error)) then
900
        if (success_l) then
901
          error = ELPA_OK
902
        else
903
          error = ELPA_ERROR
904
905
906
907
        endif
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
Andreas Marek's avatar
Andreas Marek committed
908
909
910
911
912
913
914
#else
      if (success_l) then
        error = ELPA_OK
      else
        error = ELPA_ERROR
      endif
#endif
915
916
917
    end subroutine


918
919
    !c> void elpa_eigenvectors_dc(elpa_t handle, double complex *a, double *ev, double complex *q, int *error);
    subroutine elpa_eigenvectors_dc_c(handle, a_p, ev_p, q_p, error) bind(C, name="elpa_eigenvectors_dc")
Andreas Marek's avatar
Andreas Marek committed
920
921
      type(c_ptr), intent(in), value            :: handle, a_p, ev_p, q_p
#ifdef USE_FORTRAN2008
922
      integer(kind=c_int), optional, intent(in) :: error
Andreas Marek's avatar
Andreas Marek committed
923
924
925
#else
      integer(kind=c_int), intent(in)           :: error
#endif
926

Andreas Marek's avatar
Andreas Marek committed
927
928
929
      complex(kind=c_double_complex), pointer   :: a(:, :), q(:, :)
      real(kind=c_double), pointer              :: ev(:)
      type(elpa_impl_t), pointer                :: self
930
931
932
933
934
935

      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])

936
      call elpa_eigenvectors_dc(self, a, ev, q, error)
937
938
939
    end subroutine


940
    !>  \brief elpa_eigenvectors_fc: class method to solve the eigenvalue problem for float complex matrices
Andreas Marek's avatar
Andreas Marek committed
941
    !>
942
943
    !>  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
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
    !>  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
965
    subroutine elpa_eigenvectors_fc(self, a, ev, q, error)
966
      class(elpa_impl_t)            :: self
967
#ifdef USE_ASSUMED_SIZE
Andreas Marek's avatar
Andreas Marek committed
968
      complex(kind=c_float_complex) :: a(self%local_nrows, *), q(self%local_nrows, *)
969
#else
Andreas Marek's avatar
Andreas Marek committed
970
      complex(kind=c_float_complex) :: a(self%local_nrows, self%local_ncols), q(self%local_nrows, self%local_ncols)
971
#endif
Andreas Marek's avatar
Andreas Marek committed
972
      real(kind=c_float)            :: ev(self%na)
Andreas Marek's avatar
Andreas Marek committed
973
#ifdef USE_FORTRAN2008
974
      integer, optional             :: error
Andreas Marek's avatar
Andreas Marek committed
975
976
977
978
#else
      integer                       :: error
#endif
      integer                       :: error2
979
      integer(kind=c_int)           :: solver
980
#ifdef WANT_SINGLE_PRECISION_COMPLEX
981
      logical                       :: success_l
982

Andreas Marek's avatar
Andreas Marek committed
983
984
985
986
987
988
989
990
991
992
993
994
      call self%get("solver", solver,error2)
      if (error2 .ne. ELPA_OK) then
         print *,"Problem getting option. Aborting..."
         stop
      endif
#ifdef USE_FORTRAN2008
      if (present(error)) then
        error = error2
      endif
#else
      error = error2
#endif
995
      if (solver .eq. ELPA_SOLVER_1STAGE) then
996
        call self%autotune_timer%start("accumulator")
997
        success_l = elpa_solve_evp_complex_1stage_single_impl(self, a, ev, q)
998
        call self%autotune_timer%stop("accumulator")
999

1000
      else if (solver .eq. ELPA_SOLVER_2STAGE) then
1001
        call self%autotune_timer%start("accumulator")
1002
        success_l = elpa_solve_evp_complex_2stage_single_impl(self,  a, ev, q)
1003
1004
        call self%autotune_timer%stop("accumulator")

1005
1006
1007
1008
      else
        print *,"unknown solver"
        stop
      endif
Andreas Marek's avatar
Andreas Marek committed
1009
#ifdef USE_FORTRAN2008
1010
      if (present(error)) then
Andreas Marek's avatar
Andreas Marek committed
1011
1012
1013
1014
1015
       if (success_l) then
         error = ELPA_OK
       else
         error = ELPA_ERROR
       endif
1016
1017
1018
      else if (.not. success_l) then
        write(error_unit,'(a)') "ELPA: Error in solve() and you did not check for errors!"
      endif
Andreas Marek's avatar
Andreas Marek committed
1019
1020
1021
1022
1023
1024
1025
1026
#else
      if (success_l) then
        error = ELPA_OK
      else
        error = ELPA_ERROR
      endif
#endif

1027
#else
1028
      print *,"This installation of the ELPA library has not been build with single-precision support"
1029
      error = ELPA_ERROR
1030
1031
1032
#endif
    end subroutine

1033

1034
1035