Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 minimax_grid
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 > n_minimax_max) THEN
131 0 : CPABORT("The maximum allowed number of minimax points N_MINIMAX is "//TRIM(string))
132 : END IF
133 :
134 66 : param%n_minimax = n_minimax
135 66 : param%n_grids = 1
136 66 : param%cutoff = cutoff
137 66 : param%do_calib_cutoff = do_calib_cutoff
138 66 : param%do_error_est = do_error_est
139 66 : param%cutoff_min = cutoff_min
140 66 : param%cutoff_max = cutoff_max
141 66 : param%cutoff_eps = cutoff_eps
142 66 : param%cutoff_delta = cutoff_delta
143 66 : param%sum_precision = sum_precision
144 66 : param%debug = debug
145 66 : param%debug_delta = debug_delta
146 66 : param%debug_nsum = debug_nsum
147 66 : param%print_calib = print_calib
148 66 : param%unit_nr = unit_nr
149 66 : param%err_mm = -1.0_dp
150 66 : param%err_c = -1.0_dp
151 :
152 66 : param%is_valid = .FALSE.
153 132 : ALLOCATE (param%minimax_grid(param%n_grids))
154 66 : END SUBROUTINE eri_mme_init
155 :
156 : ! **************************************************************************************************
157 : !> \brief Set parameters for MME method with manual specification of basis parameters.
158 : !> Takes care of cutoff calibration if requested.
159 : !> \param param ...
160 : !> \param hmat ...
161 : !> \param is_ortho ...
162 : !> \param zet_min Exponent used to estimate error of minimax approximation.
163 : !> \param zet_max Exponent used to estimate error of finite cutoff.
164 : !> \param l_max_zet Total ang. mom. quantum numbers l to be combined with exponents in
165 : !> zet_max.
166 : !> \param l_max Maximum total angular momentum quantum number
167 : !> \param para_env ...
168 : !> \param potential potential to use. Accepts the following values:
169 : !> 1: coulomb potential V(r)=1/r
170 : !> 2: yukawa potential V(r)=e(-a*r)/r
171 : !> 3: long-range coulomb erf(a*r)/r
172 : !> \param pot_par potential parameter a for yukawa V(r)=e(-a*r)/r or long-range coulomb V(r)=erf(a*r)/r
173 : ! **************************************************************************************************
174 158 : SUBROUTINE eri_mme_set_params(param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, &
175 : potential, pot_par)
176 : TYPE(eri_mme_param), INTENT(INOUT) :: param
177 : REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: hmat
178 : LOGICAL, INTENT(IN) :: is_ortho
179 : REAL(KIND=dp), INTENT(IN) :: zet_min, zet_max
180 : INTEGER, INTENT(IN) :: l_max_zet, l_max
181 : TYPE(mp_para_env_type), INTENT(IN), OPTIONAL :: para_env
182 : INTEGER, INTENT(IN), OPTIONAL :: potential
183 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: pot_par
184 :
185 : CHARACTER(LEN=*), PARAMETER :: routineN = 'eri_mme_set_params'
186 :
187 : INTEGER :: handle, l_mm, n_grids
188 : LOGICAL :: s_only
189 : REAL(KIND=dp) :: cutoff
190 158 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: minimax_aw
191 :
192 158 : CALL timeset(routineN, handle)
193 :
194 : ! Note: in MP2 default logger hacked and does not use global default print level
195 158 : s_only = l_max == 0
196 :
197 158 : CALL init_orbital_pointers(3*l_max) ! allow for orbital pointers of combined index
198 :
199 : ! l values for minimax error estimate (l_mm) and for cutoff error estimate (l_max_zet)
200 308 : l_mm = MERGE(0, 1, s_only)
201 :
202 : ! cell info
203 : ! Note: we recompute basic quantities from hmat to avoid dependency on cp2k cell type
204 2054 : param%hmat = hmat
205 2054 : param%h_inv = inv_3x3(hmat)
206 158 : param%vol = ABS(det_3x3(hmat))
207 158 : param%is_ortho = is_ortho
208 :
209 : ! Minimum lattice vectors
210 158 : param%G_min = G_abs_min(param%h_inv)
211 158 : param%R_min = R_abs_min(param%hmat)
212 :
213 : ! Minimum and maximum exponents
214 158 : param%zet_max = zet_max
215 158 : param%zet_min = zet_min
216 158 : param%l_max_zet = l_max_zet
217 158 : param%l_mm = l_mm
218 :
219 : ! cutoff calibration not yet implemented for general cell
220 158 : IF (.NOT. param%is_ortho) THEN
221 36 : param%do_calib_cutoff = .FALSE.
222 36 : param%do_error_est = .FALSE.
223 : END IF
224 :
225 158 : n_grids = param%n_grids
226 :
227 : ! Cutoff calibration and error estimate for orthorhombic cell
228 : ! Here we assume Coulomb potential which should give an upper bound error also for the other
229 : ! potentials
230 158 : IF (param%do_calib_cutoff) THEN
231 : CALL calibrate_cutoff(param%hmat, param%h_inv, param%G_min, param%vol, &
232 : zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
233 : param%cutoff_min, param%cutoff_max, param%cutoff_eps, &
234 : param%cutoff_delta, cutoff, param%err_mm, param%err_c, &
235 84 : param%C_mm, para_env, param%print_calib, param%unit_nr)
236 :
237 84 : param%cutoff = cutoff
238 74 : ELSE IF (param%do_error_est) THEN
239 114 : ALLOCATE (minimax_aw(2*param%n_minimax))
240 : CALL cutoff_minimax_error(param%cutoff, param%hmat, param%h_inv, param%vol, param%G_min, &
241 : zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
242 38 : minimax_aw, param%err_mm, param%err_c, param%C_mm, para_env)
243 38 : DEALLOCATE (minimax_aw)
244 : END IF
245 :
246 158 : param%is_valid = .TRUE.
247 :
248 158 : CALL eri_mme_set_potential(param, potential=potential, pot_par=pot_par)
249 :
250 158 : CALL timestop(handle)
251 158 : END SUBROUTINE eri_mme_set_params
252 :
253 : ! **************************************************************************************************
254 : !> \brief ...
255 : !> \param param ...
256 : !> \param potential potential to use. Accepts the following values:
257 : !> 1: coulomb potential V(r)=1/r
258 : !> 2: yukawa potential V(r)=e(-a*r)/r
259 : !> 3: long-range coulomb erf(a*r)/r
260 : !> \param pot_par potential parameter a for yukawa V(r)=e(-a*r)/r or long-range coulomb V(r)=erf(a*r)/r
261 : ! **************************************************************************************************
262 85492 : SUBROUTINE eri_mme_set_potential(param, potential, pot_par)
263 : TYPE(eri_mme_param), INTENT(INOUT) :: param
264 : INTEGER, INTENT(IN), OPTIONAL :: potential
265 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: pot_par
266 :
267 : REAL(KIND=dp) :: cutoff_max, cutoff_min, cutoff_rel
268 85492 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: minimax_aw
269 :
270 85492 : CPASSERT(param%is_valid)
271 :
272 85492 : IF (PRESENT(potential)) THEN
273 85342 : param%potential = potential
274 : ELSE
275 150 : param%potential = eri_mme_coulomb
276 : END IF
277 :
278 85492 : IF (PRESENT(pot_par)) THEN
279 85342 : param%pot_par = pot_par
280 : ELSE
281 150 : param%pot_par = 0.0_dp
282 : END IF
283 :
284 256476 : ALLOCATE (minimax_aw(2*param%n_minimax))
285 :
286 : CALL minimax_error(param%cutoff, param%hmat, param%vol, param%G_min, param%zet_min, param%l_mm, &
287 85492 : param%n_minimax, minimax_aw, param%err_mm, param%mm_delta, potential=potential, pot_par=pot_par)
288 :
289 85492 : DEALLOCATE (minimax_aw)
290 :
291 85492 : CPASSERT(param%zet_max + 1.0E-12 > param%zet_min)
292 85492 : CPASSERT(param%n_grids >= 1)
293 :
294 85492 : cutoff_max = param%cutoff
295 85492 : cutoff_rel = param%cutoff/param%zet_max
296 85492 : cutoff_min = param%zet_min*cutoff_rel
297 :
298 85492 : CALL eri_mme_destroy_minimax_grids(param%minimax_grid)
299 341968 : ALLOCATE (param%minimax_grid(param%n_grids))
300 :
301 : CALL eri_mme_create_minimax_grids(param%n_grids, param%minimax_grid, param%n_minimax, &
302 : cutoff_max, cutoff_min, param%G_min, &
303 85492 : param%mm_delta, potential=potential, pot_par=pot_par)
304 :
305 85492 : END SUBROUTINE eri_mme_set_potential
306 :
307 : ! **************************************************************************************************
308 : !> \brief ...
309 : !> \param n_grids ...
310 : !> \param minimax_grids ...
311 : !> \param n_minimax ...
312 : !> \param cutoff_max ...
313 : !> \param cutoff_min ...
314 : !> \param G_min ...
315 : !> \param target_error ...
316 : !> \param potential ...
317 : !> \param pot_par ...
318 : ! **************************************************************************************************
319 170984 : SUBROUTINE eri_mme_create_minimax_grids(n_grids, minimax_grids, n_minimax, &
320 : cutoff_max, cutoff_min, G_min, &
321 : target_error, potential, pot_par)
322 : INTEGER, INTENT(IN) :: n_grids
323 : TYPE(minimax_grid), DIMENSION(n_grids), &
324 : INTENT(OUT) :: minimax_grids
325 : INTEGER, INTENT(IN) :: n_minimax
326 : REAL(KIND=dp), INTENT(IN) :: cutoff_max, cutoff_min, G_min, &
327 : target_error
328 : INTEGER, INTENT(IN), OPTIONAL :: potential
329 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: pot_par
330 :
331 : INTEGER :: i_grid, n_mm
332 : REAL(KIND=dp) :: cutoff, cutoff_delta, err_mm, err_mm_prev
333 85492 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: minimax_aw, minimax_aw_prev
334 :
335 85492 : cutoff_delta = (cutoff_max/cutoff_min)**(1.0_dp/(n_grids))
336 85492 : cutoff = cutoff_max
337 :
338 256476 : ALLOCATE (minimax_aw(2*n_minimax))
339 : ! for first grid (for max. cutoff) always use default n_minimax
340 : CALL get_minimax_coeff_v_gspace(n_minimax, cutoff, G_min, minimax_aw, err_minimax=err_mm, &
341 85492 : potential=potential, pot_par=pot_par)
342 85492 : CPASSERT(err_mm < 1.1_dp*target_error + 1.0E-12)
343 85492 : CALL create_minimax_grid(minimax_grids(n_grids), cutoff, n_minimax, minimax_aw, err_mm)
344 85492 : DEALLOCATE (minimax_aw)
345 :
346 85492 : DO i_grid = n_grids - 1, 1, -1
347 0 : DO n_mm = n_minimax, 1, -1
348 0 : ALLOCATE (minimax_aw(2*n_mm))
349 : CALL get_minimax_coeff_v_gspace(n_mm, cutoff, G_min, minimax_aw, err_minimax=err_mm, &
350 0 : potential=potential, pot_par=pot_par)
351 :
352 0 : IF (err_mm > 1.1_dp*target_error) THEN
353 0 : CPASSERT(n_mm /= n_minimax)
354 0 : CALL create_minimax_grid(minimax_grids(i_grid), cutoff, n_mm + 1, minimax_aw_prev, err_mm_prev)
355 :
356 0 : DEALLOCATE (minimax_aw)
357 0 : EXIT
358 : END IF
359 :
360 0 : IF (ALLOCATED(minimax_aw_prev)) DEALLOCATE (minimax_aw_prev)
361 0 : ALLOCATE (minimax_aw_prev(2*n_mm))
362 0 : minimax_aw_prev(:) = minimax_aw(:)
363 0 : DEALLOCATE (minimax_aw)
364 0 : err_mm_prev = err_mm
365 : END DO
366 85492 : cutoff = cutoff/cutoff_delta
367 : END DO
368 170984 : END SUBROUTINE eri_mme_create_minimax_grids
369 :
370 : ! **************************************************************************************************
371 : !> \brief ...
372 : !> \param minimax_grids ...
373 : ! **************************************************************************************************
374 85558 : SUBROUTINE eri_mme_destroy_minimax_grids(minimax_grids)
375 : TYPE(minimax_grid), ALLOCATABLE, DIMENSION(:), &
376 : INTENT(INOUT) :: minimax_grids
377 :
378 : INTEGER :: igrid
379 :
380 85558 : IF (ALLOCATED(minimax_grids)) THEN
381 171116 : DO igrid = 1, SIZE(minimax_grids)
382 171116 : IF (ASSOCIATED(minimax_grids(igrid)%minimax_aw)) THEN
383 85492 : DEALLOCATE (minimax_grids(igrid)%minimax_aw)
384 : END IF
385 : END DO
386 85558 : DEALLOCATE (minimax_grids)
387 : END IF
388 85558 : END SUBROUTINE eri_mme_destroy_minimax_grids
389 :
390 : ! **************************************************************************************************
391 : !> \brief ...
392 : !> \param grid ...
393 : !> \param cutoff ...
394 : !> \param n_minimax ...
395 : !> \param minimax_aw ...
396 : !> \param error ...
397 : ! **************************************************************************************************
398 85492 : SUBROUTINE create_minimax_grid(grid, cutoff, n_minimax, minimax_aw, error)
399 : TYPE(minimax_grid), INTENT(OUT) :: grid
400 : REAL(KIND=dp), INTENT(IN) :: cutoff
401 : INTEGER, INTENT(IN) :: n_minimax
402 : REAL(KIND=dp), DIMENSION(2*n_minimax), INTENT(IN) :: minimax_aw
403 : REAL(KIND=dp), INTENT(IN) :: error
404 :
405 85492 : grid%cutoff = cutoff
406 85492 : grid%n_minimax = n_minimax
407 341968 : ALLOCATE (grid%minimax_aw(2*n_minimax))
408 2745732 : grid%minimax_aw(:) = minimax_aw(:)
409 85492 : grid%error = error
410 :
411 85492 : END SUBROUTINE create_minimax_grid
412 :
413 : ! **************************************************************************************************
414 : !> \brief ...
415 : !> \param grids ...
416 : !> \param cutoff ...
417 : !> \param n_minimax ...
418 : !> \param minimax_aw ...
419 : !> \param grid_no ...
420 : ! **************************************************************************************************
421 210488 : SUBROUTINE get_minimax_from_cutoff(grids, cutoff, n_minimax, minimax_aw, grid_no)
422 : TYPE(minimax_grid), DIMENSION(:), INTENT(IN) :: grids
423 : REAL(KIND=dp), INTENT(IN) :: cutoff
424 : INTEGER, INTENT(OUT) :: n_minimax
425 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT), POINTER :: minimax_aw
426 : INTEGER, INTENT(OUT) :: grid_no
427 :
428 : INTEGER :: igrid
429 :
430 210488 : grid_no = 0
431 226830 : DO igrid = 1, SIZE(grids)
432 226830 : IF (grids(igrid)%cutoff >= cutoff/2) THEN
433 194146 : n_minimax = grids(igrid)%n_minimax
434 194146 : minimax_aw => grids(igrid)%minimax_aw
435 194146 : grid_no = igrid
436 194146 : EXIT
437 : END IF
438 : END DO
439 210488 : IF (grid_no == 0) THEN
440 16342 : igrid = SIZE(grids)
441 16342 : n_minimax = grids(igrid)%n_minimax
442 16342 : minimax_aw => grids(igrid)%minimax_aw
443 16342 : grid_no = igrid
444 : END IF
445 210488 : END SUBROUTINE get_minimax_from_cutoff
446 :
447 : ! **************************************************************************************************
448 : !> \brief ...
449 : !> \param grid ...
450 : !> \param grid_no ...
451 : !> \param unit_nr ...
452 : ! **************************************************************************************************
453 0 : SUBROUTINE eri_mme_print_grid_info(grid, grid_no, unit_nr)
454 : TYPE(minimax_grid), INTENT(IN) :: grid
455 : INTEGER, INTENT(IN) :: grid_no, unit_nr
456 :
457 0 : IF (unit_nr > 0) THEN
458 0 : WRITE (unit_nr, '(T2, A, 1X, I2)') "ERI_MME | Info for grid no.", grid_no
459 0 : WRITE (unit_nr, '(T2, A, 1X, ES9.2)') "ERI_MME | Cutoff", grid%cutoff
460 0 : WRITE (unit_nr, '(T2, A, 1X, I2)') "ERI_MME | Number of minimax points", grid%n_minimax
461 0 : WRITE (unit_nr, '(T2, A, 1X, 2ES9.2)') "ERI_MME | minimax error", grid%error
462 0 : WRITE (unit_nr, *)
463 : END IF
464 :
465 0 : END SUBROUTINE eri_mme_print_grid_info
466 :
467 : ! **************************************************************************************************
468 : !> \brief ...
469 : !> \param param ...
470 : ! **************************************************************************************************
471 66 : SUBROUTINE eri_mme_release(param)
472 : TYPE(eri_mme_param), INTENT(INOUT) :: param
473 :
474 66 : IF (ALLOCATED(param%minimax_grid)) THEN
475 66 : CALL eri_mme_destroy_minimax_grids(param%minimax_grid)
476 : END IF
477 66 : END SUBROUTINE eri_mme_release
478 :
479 0 : END MODULE eri_mme_types
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