Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Types and initialization / release routines for Minimax-Ewald method for electron
10 : !> repulsion integrals.
11 : !> \par History
12 : !> 2015 09 created
13 : !> \author Patrick Seewald
14 : ! **************************************************************************************************
15 :
16 : MODULE eri_mme_types
17 :
18 : USE eri_mme_error_control, ONLY: calibrate_cutoff,&
19 : cutoff_minimax_error,&
20 : minimax_error
21 : USE eri_mme_gaussian, ONLY: eri_mme_coulomb,&
22 : eri_mme_longrange,&
23 : eri_mme_yukawa,&
24 : get_minimax_coeff_v_gspace
25 : USE eri_mme_util, ONLY: G_abs_min,&
26 : R_abs_min
27 : USE kinds, ONLY: dp
28 : USE mathlib, ONLY: det_3x3,&
29 : inv_3x3
30 : USE message_passing, ONLY: mp_para_env_type
31 : USE orbital_pointers, ONLY: init_orbital_pointers
32 : #include "../base/base_uses.f90"
33 :
34 : IMPLICIT NONE
35 :
36 : PRIVATE
37 :
38 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
39 :
40 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eri_mme_types'
41 :
42 : INTEGER, PARAMETER, PUBLIC :: n_minimax_max = 53
43 :
44 : PUBLIC :: eri_mme_param, &
45 : eri_mme_init, &
46 : eri_mme_release, &
47 : eri_mme_set_params, &
48 : eri_mme_print_grid_info, &
49 : get_minimax_from_cutoff, &
50 : eri_mme_coulomb, &
51 : eri_mme_yukawa, &
52 : eri_mme_longrange, &
53 : eri_mme_set_potential
54 :
55 : TYPE minimax_grid
56 : REAL(KIND=dp) :: cutoff = 0.0_dp
57 : INTEGER :: n_minimax = 0
58 : REAL(KIND=dp), POINTER, &
59 : DIMENSION(:) :: minimax_aw => NULL()
60 : REAL(KIND=dp) :: error = 0.0_dp
61 : END TYPE
62 :
63 : TYPE eri_mme_param
64 : INTEGER :: n_minimax = 0
65 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat = 0.0_dp, h_inv = 0.0_dp
66 : REAL(KIND=dp) :: vol = 0.0_dp
67 : LOGICAL :: is_ortho = .FALSE.
68 : REAL(KIND=dp) :: cutoff = 0.0_dp
69 : LOGICAL :: do_calib_cutoff = .FALSE.
70 : LOGICAL :: do_error_est = .FALSE.
71 : LOGICAL :: print_calib = .FALSE.
72 : REAL(KIND=dp) :: cutoff_min = 0.0_dp, cutoff_max = 0.0_dp, cutoff_delta = 0.0_dp, &
73 : cutoff_eps = 0.0_dp
74 : REAL(KIND=dp) :: err_mm = 0.0_dp, err_c = 0.0_dp
75 : REAL(KIND=dp) :: mm_delta = 0.0_dp
76 : REAL(KIND=dp) :: G_min = 0.0_dp, R_min = 0.0_dp
77 : LOGICAL :: is_valid = .FALSE.
78 : LOGICAL :: debug = .FALSE.
79 : REAL(KIND=dp) :: debug_delta = 0.0_dp
80 : INTEGER :: debug_nsum = 0
81 : REAL(KIND=dp) :: C_mm = 0.0_dp
82 : INTEGER :: unit_nr = -1
83 : REAL(KIND=dp) :: sum_precision = 0.0_dp
84 : INTEGER :: n_grids = 0
85 : TYPE(minimax_grid), DIMENSION(:), &
86 : ALLOCATABLE :: minimax_grid
87 : REAL(KIND=dp) :: zet_max = 0.0_dp, zet_min = 0.0_dp
88 : INTEGER :: l_mm = -1, l_max_zet = -1
89 : INTEGER :: potential = 0
90 : REAL(KIND=dp) :: pot_par = 0.0_dp
91 : END TYPE eri_mme_param
92 :
93 : CONTAINS
94 :
95 : ! **************************************************************************************************
96 : !> \brief ...
97 : !> \param param ...
98 : !> \param n_minimax ...
99 : !> \param cutoff ...
100 : !> \param do_calib_cutoff ...
101 : !> \param do_error_est ...
102 : !> \param cutoff_min ...
103 : !> \param cutoff_max ...
104 : !> \param cutoff_eps ...
105 : !> \param cutoff_delta ...
106 : !> \param sum_precision ...
107 : !> \param debug ...
108 : !> \param debug_delta ...
109 : !> \param debug_nsum ...
110 : !> \param unit_nr ...
111 : !> \param print_calib ...
112 : ! **************************************************************************************************
113 1782 : SUBROUTINE eri_mme_init(param, n_minimax, cutoff, do_calib_cutoff, do_error_est, &
114 : cutoff_min, cutoff_max, cutoff_eps, cutoff_delta, sum_precision, &
115 : debug, debug_delta, debug_nsum, unit_nr, print_calib)
116 : TYPE(eri_mme_param), INTENT(OUT) :: param
117 : INTEGER, INTENT(IN) :: n_minimax
118 : REAL(KIND=dp), INTENT(IN) :: cutoff
119 : LOGICAL, INTENT(IN) :: do_calib_cutoff, do_error_est
120 : REAL(KIND=dp), INTENT(IN) :: cutoff_min, cutoff_max, cutoff_eps, &
121 : cutoff_delta, sum_precision
122 : LOGICAL, INTENT(IN) :: debug
123 : REAL(KIND=dp), INTENT(IN) :: debug_delta
124 : INTEGER, INTENT(IN) :: debug_nsum, unit_nr
125 : LOGICAL, INTENT(IN) :: print_calib
126 :
127 : CHARACTER(len=2) :: string
128 :
129 66 : WRITE (string, '(I2)') n_minimax_max
130 66 : IF (n_minimax .GT. n_minimax_max) &
131 0 : CPABORT("The maximum allowed number of minimax points N_MINIMAX is "//TRIM(string))
132 :
133 66 : param%n_minimax = n_minimax
134 66 : param%n_grids = 1
135 66 : param%cutoff = cutoff
136 66 : param%do_calib_cutoff = do_calib_cutoff
137 66 : param%do_error_est = do_error_est
138 66 : param%cutoff_min = cutoff_min
139 66 : param%cutoff_max = cutoff_max
140 66 : param%cutoff_eps = cutoff_eps
141 66 : param%cutoff_delta = cutoff_delta
142 66 : param%sum_precision = sum_precision
143 66 : param%debug = debug
144 66 : param%debug_delta = debug_delta
145 66 : param%debug_nsum = debug_nsum
146 66 : param%print_calib = print_calib
147 66 : param%unit_nr = unit_nr
148 66 : param%err_mm = -1.0_dp
149 66 : param%err_c = -1.0_dp
150 :
151 66 : param%is_valid = .FALSE.
152 132 : ALLOCATE (param%minimax_grid(param%n_grids))
153 66 : END SUBROUTINE eri_mme_init
154 :
155 : ! **************************************************************************************************
156 : !> \brief Set parameters for MME method with manual specification of basis parameters.
157 : !> Takes care of cutoff calibration if requested.
158 : !> \param param ...
159 : !> \param hmat ...
160 : !> \param is_ortho ...
161 : !> \param zet_min Exponent used to estimate error of minimax approximation.
162 : !> \param zet_max Exponent used to estimate error of finite cutoff.
163 : !> \param l_max_zet Total ang. mom. quantum numbers l to be combined with exponents in
164 : !> zet_max.
165 : !> \param l_max Maximum total angular momentum quantum number
166 : !> \param para_env ...
167 : !> \param potential potential to use. Accepts the following values:
168 : !> 1: coulomb potential V(r)=1/r
169 : !> 2: yukawa potential V(r)=e(-a*r)/r
170 : !> 3: long-range coulomb erf(a*r)/r
171 : !> \param pot_par potential parameter a for yukawa V(r)=e(-a*r)/r or long-range coulomb V(r)=erf(a*r)/r
172 : ! **************************************************************************************************
173 158 : SUBROUTINE eri_mme_set_params(param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, &
174 : potential, pot_par)
175 : TYPE(eri_mme_param), INTENT(INOUT) :: param
176 : REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: hmat
177 : LOGICAL, INTENT(IN) :: is_ortho
178 : REAL(KIND=dp), INTENT(IN) :: zet_min, zet_max
179 : INTEGER, INTENT(IN) :: l_max_zet, l_max
180 : TYPE(mp_para_env_type), INTENT(IN), OPTIONAL :: para_env
181 : INTEGER, INTENT(IN), OPTIONAL :: potential
182 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: pot_par
183 :
184 : CHARACTER(LEN=*), PARAMETER :: routineN = 'eri_mme_set_params'
185 :
186 : INTEGER :: handle, l_mm, n_grids
187 : LOGICAL :: s_only
188 : REAL(KIND=dp) :: cutoff
189 158 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: minimax_aw
190 :
191 158 : CALL timeset(routineN, handle)
192 :
193 : ! Note: in MP2 default logger hacked and does not use global default print level
194 158 : s_only = l_max .EQ. 0
195 :
196 158 : CALL init_orbital_pointers(3*l_max) ! allow for orbital pointers of combined index
197 :
198 : ! l values for minimax error estimate (l_mm) and for cutoff error estimate (l_max_zet)
199 308 : l_mm = MERGE(0, 1, s_only)
200 :
201 : ! cell info
202 : ! Note: we recompute basic quantities from hmat to avoid dependency on cp2k cell type
203 2054 : param%hmat = hmat
204 2054 : param%h_inv = inv_3x3(hmat)
205 158 : param%vol = ABS(det_3x3(hmat))
206 158 : param%is_ortho = is_ortho
207 :
208 : ! Minimum lattice vectors
209 158 : param%G_min = G_abs_min(param%h_inv)
210 158 : param%R_min = R_abs_min(param%hmat)
211 :
212 : ! Minimum and maximum exponents
213 158 : param%zet_max = zet_max
214 158 : param%zet_min = zet_min
215 158 : param%l_max_zet = l_max_zet
216 158 : param%l_mm = l_mm
217 :
218 : ! cutoff calibration not yet implemented for general cell
219 158 : IF (.NOT. param%is_ortho) THEN
220 36 : param%do_calib_cutoff = .FALSE.
221 36 : param%do_error_est = .FALSE.
222 : END IF
223 :
224 158 : n_grids = param%n_grids
225 :
226 : ! Cutoff calibration and error estimate for orthorhombic cell
227 : ! Here we assume Coulomb potential which should give an upper bound error also for the other
228 : ! potentials
229 158 : IF (param%do_calib_cutoff) THEN
230 : CALL calibrate_cutoff(param%hmat, param%h_inv, param%G_min, param%vol, &
231 : zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
232 : param%cutoff_min, param%cutoff_max, param%cutoff_eps, &
233 : param%cutoff_delta, cutoff, param%err_mm, param%err_c, &
234 84 : param%C_mm, para_env, param%print_calib, param%unit_nr)
235 :
236 84 : param%cutoff = cutoff
237 74 : ELSE IF (param%do_error_est) THEN
238 114 : ALLOCATE (minimax_aw(2*param%n_minimax))
239 : CALL cutoff_minimax_error(param%cutoff, param%hmat, param%h_inv, param%vol, param%G_min, &
240 : zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
241 38 : minimax_aw, param%err_mm, param%err_c, param%C_mm, para_env)
242 38 : DEALLOCATE (minimax_aw)
243 : END IF
244 :
245 158 : param%is_valid = .TRUE.
246 :
247 158 : CALL eri_mme_set_potential(param, potential=potential, pot_par=pot_par)
248 :
249 158 : CALL timestop(handle)
250 158 : END SUBROUTINE eri_mme_set_params
251 :
252 : ! **************************************************************************************************
253 : !> \brief ...
254 : !> \param param ...
255 : !> \param potential potential to use. Accepts the following values:
256 : !> 1: coulomb potential V(r)=1/r
257 : !> 2: yukawa potential V(r)=e(-a*r)/r
258 : !> 3: long-range coulomb erf(a*r)/r
259 : !> \param pot_par potential parameter a for yukawa V(r)=e(-a*r)/r or long-range coulomb V(r)=erf(a*r)/r
260 : ! **************************************************************************************************
261 85492 : SUBROUTINE eri_mme_set_potential(param, potential, pot_par)
262 : TYPE(eri_mme_param), INTENT(INOUT) :: param
263 : INTEGER, INTENT(IN), OPTIONAL :: potential
264 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: pot_par
265 :
266 : REAL(KIND=dp) :: cutoff_max, cutoff_min, cutoff_rel
267 85492 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: minimax_aw
268 :
269 85492 : CPASSERT(param%is_valid)
270 :
271 85492 : IF (PRESENT(potential)) THEN
272 85342 : param%potential = potential
273 : ELSE
274 150 : param%potential = eri_mme_coulomb
275 : END IF
276 :
277 85492 : IF (PRESENT(pot_par)) THEN
278 85342 : param%pot_par = pot_par
279 : ELSE
280 150 : param%pot_par = 0.0_dp
281 : END IF
282 :
283 256476 : ALLOCATE (minimax_aw(2*param%n_minimax))
284 :
285 : CALL minimax_error(param%cutoff, param%hmat, param%vol, param%G_min, param%zet_min, param%l_mm, &
286 85492 : param%n_minimax, minimax_aw, param%err_mm, param%mm_delta, potential=potential, pot_par=pot_par)
287 :
288 85492 : DEALLOCATE (minimax_aw)
289 :
290 85492 : CPASSERT(param%zet_max + 1.0E-12 .GT. param%zet_min)
291 85492 : CPASSERT(param%n_grids .GE. 1)
292 :
293 85492 : cutoff_max = param%cutoff
294 85492 : cutoff_rel = param%cutoff/param%zet_max
295 85492 : cutoff_min = param%zet_min*cutoff_rel
296 :
297 85492 : CALL eri_mme_destroy_minimax_grids(param%minimax_grid)
298 341968 : ALLOCATE (param%minimax_grid(param%n_grids))
299 :
300 : CALL eri_mme_create_minimax_grids(param%n_grids, param%minimax_grid, param%n_minimax, &
301 : cutoff_max, cutoff_min, param%G_min, &
302 85492 : param%mm_delta, potential=potential, pot_par=pot_par)
303 :
304 85492 : END SUBROUTINE
305 :
306 : ! **************************************************************************************************
307 : !> \brief ...
308 : !> \param n_grids ...
309 : !> \param minimax_grids ...
310 : !> \param n_minimax ...
311 : !> \param cutoff_max ...
312 : !> \param cutoff_min ...
313 : !> \param G_min ...
314 : !> \param target_error ...
315 : !> \param potential ...
316 : !> \param pot_par ...
317 : ! **************************************************************************************************
318 170984 : SUBROUTINE eri_mme_create_minimax_grids(n_grids, minimax_grids, n_minimax, &
319 : cutoff_max, cutoff_min, G_min, &
320 : target_error, potential, pot_par)
321 : INTEGER, INTENT(IN) :: n_grids
322 : TYPE(minimax_grid), DIMENSION(n_grids), &
323 : INTENT(OUT) :: minimax_grids
324 : INTEGER, INTENT(IN) :: n_minimax
325 : REAL(KIND=dp), INTENT(IN) :: cutoff_max, cutoff_min, G_min, &
326 : target_error
327 : INTEGER, INTENT(IN), OPTIONAL :: potential
328 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: pot_par
329 :
330 : INTEGER :: i_grid, n_mm
331 : REAL(KIND=dp) :: cutoff, cutoff_delta, err_mm, err_mm_prev
332 85492 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: minimax_aw, minimax_aw_prev
333 :
334 85492 : cutoff_delta = (cutoff_max/cutoff_min)**(1.0_dp/(n_grids))
335 85492 : cutoff = cutoff_max
336 :
337 256476 : ALLOCATE (minimax_aw(2*n_minimax))
338 : ! for first grid (for max. cutoff) always use default n_minimax
339 : CALL get_minimax_coeff_v_gspace(n_minimax, cutoff, G_min, minimax_aw, err_minimax=err_mm, &
340 85492 : potential=potential, pot_par=pot_par)
341 85492 : CPASSERT(err_mm .LT. 1.1_dp*target_error + 1.0E-12)
342 85492 : CALL create_minimax_grid(minimax_grids(n_grids), cutoff, n_minimax, minimax_aw, err_mm)
343 85492 : DEALLOCATE (minimax_aw)
344 :
345 85492 : DO i_grid = n_grids - 1, 1, -1
346 0 : DO n_mm = n_minimax, 1, -1
347 0 : ALLOCATE (minimax_aw(2*n_mm))
348 : CALL get_minimax_coeff_v_gspace(n_mm, cutoff, G_min, minimax_aw, err_minimax=err_mm, &
349 0 : potential=potential, pot_par=pot_par)
350 :
351 0 : IF (err_mm .GT. 1.1_dp*target_error) THEN
352 0 : CPASSERT(n_mm .NE. n_minimax)
353 0 : CALL create_minimax_grid(minimax_grids(i_grid), cutoff, n_mm + 1, minimax_aw_prev, err_mm_prev)
354 :
355 0 : DEALLOCATE (minimax_aw)
356 0 : EXIT
357 : END IF
358 :
359 0 : IF (ALLOCATED(minimax_aw_prev)) DEALLOCATE (minimax_aw_prev)
360 0 : ALLOCATE (minimax_aw_prev(2*n_mm))
361 0 : minimax_aw_prev(:) = minimax_aw(:)
362 0 : DEALLOCATE (minimax_aw)
363 0 : err_mm_prev = err_mm
364 : END DO
365 85492 : cutoff = cutoff/cutoff_delta
366 : END DO
367 170984 : END SUBROUTINE
368 :
369 : ! **************************************************************************************************
370 : !> \brief ...
371 : !> \param minimax_grids ...
372 : ! **************************************************************************************************
373 85558 : SUBROUTINE eri_mme_destroy_minimax_grids(minimax_grids)
374 : TYPE(minimax_grid), ALLOCATABLE, DIMENSION(:), &
375 : INTENT(INOUT) :: minimax_grids
376 :
377 : INTEGER :: igrid
378 :
379 85558 : IF (ALLOCATED(minimax_grids)) THEN
380 171116 : DO igrid = 1, SIZE(minimax_grids)
381 171116 : IF (ASSOCIATED(minimax_grids(igrid)%minimax_aw)) THEN
382 85492 : DEALLOCATE (minimax_grids(igrid)%minimax_aw)
383 : END IF
384 : END DO
385 85558 : DEALLOCATE (minimax_grids)
386 : END IF
387 85558 : END SUBROUTINE
388 :
389 : ! **************************************************************************************************
390 : !> \brief ...
391 : !> \param grid ...
392 : !> \param cutoff ...
393 : !> \param n_minimax ...
394 : !> \param minimax_aw ...
395 : !> \param error ...
396 : ! **************************************************************************************************
397 85492 : SUBROUTINE create_minimax_grid(grid, cutoff, n_minimax, minimax_aw, error)
398 : TYPE(minimax_grid), INTENT(OUT) :: grid
399 : REAL(KIND=dp), INTENT(IN) :: cutoff
400 : INTEGER, INTENT(IN) :: n_minimax
401 : REAL(KIND=dp), DIMENSION(2*n_minimax), INTENT(IN) :: minimax_aw
402 : REAL(KIND=dp), INTENT(IN) :: error
403 :
404 85492 : grid%cutoff = cutoff
405 85492 : grid%n_minimax = n_minimax
406 341968 : ALLOCATE (grid%minimax_aw(2*n_minimax))
407 2745732 : grid%minimax_aw(:) = minimax_aw(:)
408 85492 : grid%error = error
409 :
410 85492 : END SUBROUTINE
411 :
412 : ! **************************************************************************************************
413 : !> \brief ...
414 : !> \param grids ...
415 : !> \param cutoff ...
416 : !> \param n_minimax ...
417 : !> \param minimax_aw ...
418 : !> \param grid_no ...
419 : ! **************************************************************************************************
420 210488 : SUBROUTINE get_minimax_from_cutoff(grids, cutoff, n_minimax, minimax_aw, grid_no)
421 : TYPE(minimax_grid), DIMENSION(:), INTENT(IN) :: grids
422 : REAL(KIND=dp), INTENT(IN) :: cutoff
423 : INTEGER, INTENT(OUT) :: n_minimax
424 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT), POINTER :: minimax_aw
425 : INTEGER, INTENT(OUT) :: grid_no
426 :
427 : INTEGER :: igrid
428 :
429 210488 : grid_no = 0
430 226830 : DO igrid = 1, SIZE(grids)
431 226830 : IF (grids(igrid)%cutoff .GE. cutoff/2) THEN
432 194146 : n_minimax = grids(igrid)%n_minimax
433 194146 : minimax_aw => grids(igrid)%minimax_aw
434 194146 : grid_no = igrid
435 194146 : EXIT
436 : END IF
437 : END DO
438 210488 : IF (grid_no == 0) THEN
439 16342 : igrid = SIZE(grids)
440 16342 : n_minimax = grids(igrid)%n_minimax
441 16342 : minimax_aw => grids(igrid)%minimax_aw
442 16342 : grid_no = igrid
443 : END IF
444 210488 : END SUBROUTINE
445 :
446 : ! **************************************************************************************************
447 : !> \brief ...
448 : !> \param grid ...
449 : !> \param grid_no ...
450 : !> \param unit_nr ...
451 : ! **************************************************************************************************
452 0 : SUBROUTINE eri_mme_print_grid_info(grid, grid_no, unit_nr)
453 : TYPE(minimax_grid), INTENT(IN) :: grid
454 : INTEGER, INTENT(IN) :: grid_no, unit_nr
455 :
456 0 : IF (unit_nr > 0) THEN
457 0 : WRITE (unit_nr, '(T2, A, 1X, I2)') "ERI_MME | Info for grid no.", grid_no
458 0 : WRITE (unit_nr, '(T2, A, 1X, ES9.2)') "ERI_MME | Cutoff", grid%cutoff
459 0 : WRITE (unit_nr, '(T2, A, 1X, I2)') "ERI_MME | Number of minimax points", grid%n_minimax
460 0 : WRITE (unit_nr, '(T2, A, 1X, 2ES9.2)') "ERI_MME | minimax error", grid%error
461 0 : WRITE (unit_nr, *)
462 : END IF
463 :
464 0 : END SUBROUTINE
465 :
466 : ! **************************************************************************************************
467 : !> \brief ...
468 : !> \param param ...
469 : ! **************************************************************************************************
470 66 : SUBROUTINE eri_mme_release(param)
471 : TYPE(eri_mme_param), INTENT(INOUT) :: param
472 :
473 66 : IF (ALLOCATED(param%minimax_grid)) THEN
474 66 : CALL eri_mme_destroy_minimax_grids(param%minimax_grid)
475 : END IF
476 66 : END SUBROUTINE eri_mme_release
477 :
478 0 : END MODULE eri_mme_types
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