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cp_eri_mme_interface.F
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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 Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
10 ! **************************************************************************************************
11 
12 MODULE cp_eri_mme_interface
13  USE basis_set_types, ONLY: gto_basis_set_type
14  USE cell_methods, ONLY: cell_create,&
15  init_cell
16  USE cell_types, ONLY: cell_release,&
17  cell_type,&
18  pbc
19  USE cp_log_handling, ONLY: cp_get_default_logger,&
20  cp_logger_type
21  USE cp_output_handling, ONLY: cp_print_key_finished_output,&
22  cp_print_key_section_create,&
23  cp_print_key_unit_nr,&
24  medium_print_level
25  USE eri_mme_test, ONLY: eri_mme_2c_perf_acc_test,&
26  eri_mme_3c_perf_acc_test
27  USE eri_mme_types, ONLY: eri_mme_coulomb,&
28  eri_mme_init,&
29  eri_mme_longrange,&
30  eri_mme_param,&
31  eri_mme_print_grid_info,&
32  eri_mme_release,&
33  eri_mme_set_params,&
34  eri_mme_yukawa
35  USE input_keyword_types, ONLY: keyword_create,&
36  keyword_release,&
37  keyword_type
38  USE input_section_types, ONLY: section_add_keyword,&
39  section_add_subsection,&
40  section_create,&
41  section_release,&
42  section_type,&
43  section_vals_get_subs_vals,&
44  section_vals_type,&
45  section_vals_val_get
46  USE input_val_types, ONLY: real_t
47  USE kinds, ONLY: default_string_length,&
48  dp
49  USE message_passing, ONLY: mp_para_env_type
50  USE orbital_pointers, ONLY: init_orbital_pointers
51  USE qs_kind_types, ONLY: get_qs_kind,&
52  qs_kind_type
53  USE string_utilities, ONLY: s2a
54 #include "./base/base_uses.f90"
55 
56  IMPLICIT NONE
57 
58  PRIVATE
59 
60  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
61 
62  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_eri_mme_interface'
63 
64  PUBLIC :: &
65  cp_eri_mme_finalize, &
66  cp_eri_mme_init_read_input, &
67  cp_eri_mme_param, &
68  cp_eri_mme_perf_acc_test, &
69  cp_eri_mme_set_params, &
70  cp_eri_mme_update_local_counts, &
71  create_eri_mme_section, &
72  create_eri_mme_test_section
73 
74  INTERFACE cp_eri_mme_set_params
75  MODULE PROCEDURE eri_mme_set_params_from_basis
76  MODULE PROCEDURE eri_mme_set_params_custom
77  END INTERFACE
78 
79  TYPE cp_eri_mme_param
80  TYPE(cp_logger_type), POINTER :: logger => null()
81  ! There is a bug with some older compilers preventing a default initialization of derived types with allocatable components
82 #if __GNUC__ < 9 || (__GNUC__ == 9 && __GNUC_MINOR__ < 5)
83  TYPE(eri_mme_param) :: par
84 #else
85  TYPE(eri_mme_param) :: par = eri_mme_param()
86 #endif
87  TYPE(section_vals_type), &
88  POINTER :: mme_section => null()
89  INTEGER :: G_count_2c = 0, r_count_2c = 0
90  INTEGER :: GG_count_3c = 0, gr_count_3c = 0, rr_count_3c = 0
91  LOGICAL :: do_calib = .false.
92  END TYPE cp_eri_mme_param
93 
94 CONTAINS
95 ! **************************************************************************************************
96 !> \brief Create main input section
97 !> \param section ...
98 !> \param default_n_minimax ...
99 ! **************************************************************************************************
100  SUBROUTINE create_eri_mme_section(section, default_n_minimax)
101  TYPE(section_type), POINTER :: section
102  INTEGER, INTENT(IN), OPTIONAL :: default_n_minimax
103 
104  INTEGER :: my_default_n_minimax
105  TYPE(keyword_type), POINTER :: keyword
106  TYPE(section_type), POINTER :: print_key, subsection
107 
108  NULLIFY (keyword, print_key, subsection)
109  cpassert(.NOT. ASSOCIATED(section))
110 
111  IF (PRESENT(default_n_minimax)) THEN
112  my_default_n_minimax = default_n_minimax
113  ELSE
114  my_default_n_minimax = 20
115  END IF
116 
117  CALL section_create(section, __location__, name="ERI_MME", &
118  description="Parameters for the calculation of periodic electron repulsion "// &
119  "integrals (ERI) using the Minimax-Ewald (MME) method. "// &
120  "Note: N_MINIMAX is the only parameter to be tuned for accuracy, "// &
121  "all other parameters can be left to default. MME method is faster "// &
122  "than numerical GPW.", &
123  n_keywords=5, n_subsections=1)
124 
125  CALL keyword_create(keyword, __location__, &
126  name="N_MINIMAX", &
127  description="Number of terms in minimax approximation of "// &
128  "reciprocal space potential. ", &
129  default_i_val=my_default_n_minimax)
130  CALL section_add_keyword(section, keyword)
131  CALL keyword_release(keyword)
132 
133  CALL keyword_create(keyword, __location__, &
134  name="CUTOFF", &
135  description="User-defined energy cutoff to be used only if "// &
136  "DO_CALIBRATE_CUTOFF is set to .FALSE. ", &
137  default_r_val=300.0_dp)
138  CALL section_add_keyword(section, keyword)
139  CALL keyword_release(keyword)
140 
141  CALL keyword_create(keyword, __location__, &
142  name="SUM_PRECISION", &
143  description="Terms in lattice sums are ignored if absolute value smaller than this value.", &
144  default_r_val=1.0e-16_dp)
145  CALL section_add_keyword(section, keyword)
146  CALL keyword_release(keyword)
147 
148  CALL keyword_create(keyword, __location__, &
149  name="DO_CALIBRATE_CUTOFF", &
150  description="Whether the energy cutoff shall be calibrated to "// &
151  "minimize upper bound error estimate. ", &
152  default_l_val=.true., &
153  lone_keyword_l_val=.true.)
154  CALL section_add_keyword(section, keyword)
155  CALL keyword_release(keyword)
156 
157  CALL keyword_create(keyword, __location__, &
158  name="DO_ERROR_ESTIMATE", &
159  description="Whether the error due to minimax approx. and cutoff shall be estimated", &
160  default_l_val=.true., &
161  lone_keyword_l_val=.true.)
162  CALL section_add_keyword(section, keyword)
163  CALL keyword_release(keyword)
164 
165  CALL cp_print_key_section_create(print_key, __location__, "ERI_MME_INFO", &
166  description="Controls the printing info.", &
167  print_level=medium_print_level, filename="__STD_OUT__")
168  CALL section_add_subsection(section, print_key)
169  CALL section_release(print_key)
170 
171  CALL keyword_create(keyword, __location__, &
172  name="PRINT_CALIB", &
173  description="Print detailed info on calibration. ", &
174  default_l_val=.false., &
175  lone_keyword_l_val=.true.)
176  CALL section_add_keyword(section, keyword)
177  CALL keyword_release(keyword)
178 
179  CALL keyword_create(keyword, __location__, &
180  name="DEBUG", &
181  description="debug mode (consistency of summation methods is checked).", &
182  default_l_val=.false., &
183  lone_keyword_l_val=.true.)
184  CALL section_add_keyword(section, keyword)
185  CALL keyword_release(keyword)
186 
187  CALL keyword_create(keyword, __location__, &
188  name="DEBUG_TOLERANCE", &
189  description="tolerance for rel. numerical error in debug mode.", &
190  default_r_val=1.0e-06_dp)
191  CALL section_add_keyword(section, keyword)
192  CALL keyword_release(keyword)
193 
194  CALL keyword_create(keyword, __location__, &
195  name="DEBUG_NSUM_MAX", &
196  description="restrict debug mode for non-ortho cells to this number of summands. "// &
197  "Sums with more terms are not checked.", &
198  default_i_val=1000000)
199  CALL section_add_keyword(section, keyword)
200  CALL keyword_release(keyword)
201 
202  CALL section_create(subsection, __location__, name="CUTOFF_CALIB", &
203  description="Parameters for the calibration of the energy cutoff by "// &
204  "minimizing the errors due to finite cutoff and minimax approximation. "// &
205  "Implemented as bisection of error(minimax) - error(cutoff). Not "// &
206  "implemented for non-orthorhombic cells. ", &
207  n_keywords=5, n_subsections=0)
208 
209  CALL keyword_create(keyword, __location__, &
210  name="MIN", &
211  description="Initial guess of lower bound for cutoff. ", &
212  default_r_val=10.0_dp)
213  CALL section_add_keyword(subsection, keyword)
214  CALL keyword_release(keyword)
215 
216  CALL keyword_create(keyword, __location__, &
217  name="MAX", &
218  description="Initial guess of upper bound for cutoff. ", &
219  default_r_val=10000.0_dp)
220  CALL section_add_keyword(subsection, keyword)
221  CALL keyword_release(keyword)
222 
223  CALL keyword_create(keyword, __location__, &
224  name="DELTA", &
225  description="Relative widening of cutoff interval in case starting "// &
226  "values are not valid. ", &
227  default_r_val=0.9_dp)
228  CALL section_add_keyword(subsection, keyword)
229  CALL keyword_release(keyword)
230 
231  CALL keyword_create(keyword, __location__, &
232  name="EPS", &
233  description="Relative cutoff precision required to stop calibration. ", &
234  default_r_val=0.01_dp)
235  CALL section_add_keyword(subsection, keyword)
236  CALL keyword_release(keyword)
237 
238  CALL section_add_subsection(section, subsection)
239  CALL section_release(subsection)
240 
241  END SUBROUTINE create_eri_mme_section
242 
243 ! **************************************************************************************************
244 !> \brief Read input and initialize parameter type
245 !> \param mme_section ...
246 !> \param param ...
247 ! **************************************************************************************************
248  SUBROUTINE cp_eri_mme_init_read_input(mme_section, param)
249  TYPE(section_vals_type), POINTER :: mme_section
250  TYPE(cp_eri_mme_param), INTENT(INOUT) :: param
251 
252  INTEGER :: debug_nsum, n_minimax, unit_nr
253  LOGICAL :: debug, do_calib_cutoff, do_error_est, &
254  print_calib
255  REAL(kind=dp) :: cutoff, cutoff_delta, cutoff_eps, &
256  cutoff_max, cutoff_min, debug_delta, &
257  sum_precision
258  TYPE(cp_logger_type), POINTER :: logger
259  TYPE(section_vals_type), POINTER :: subsection
260 
261  logger => cp_get_default_logger()
262  unit_nr = cp_print_key_unit_nr(logger, mme_section, "ERI_MME_INFO", &
263  extension=".eri_mme")
264 
265  NULLIFY (subsection)
266  CALL section_vals_val_get(mme_section, "N_MINIMAX", i_val=n_minimax)
267 
268  CALL section_vals_val_get(mme_section, "CUTOFF", r_val=cutoff)
269  CALL section_vals_val_get(mme_section, "SUM_PRECISION", r_val=sum_precision)
270  CALL section_vals_val_get(mme_section, "DO_CALIBRATE_CUTOFF", l_val=do_calib_cutoff)
271  CALL section_vals_val_get(mme_section, "DO_ERROR_ESTIMATE", l_val=do_error_est)
272  CALL section_vals_val_get(mme_section, "PRINT_CALIB", l_val=print_calib)
273  subsection => section_vals_get_subs_vals(mme_section, "CUTOFF_CALIB")
274  CALL section_vals_val_get(subsection, "MIN", r_val=cutoff_min)
275  CALL section_vals_val_get(subsection, "MAX", r_val=cutoff_max)
276  CALL section_vals_val_get(subsection, "EPS", r_val=cutoff_eps)
277  CALL section_vals_val_get(subsection, "DELTA", r_val=cutoff_delta)
278  CALL section_vals_val_get(mme_section, "DEBUG", l_val=debug)
279  CALL section_vals_val_get(mme_section, "DEBUG_TOLERANCE", r_val=debug_delta)
280  CALL section_vals_val_get(mme_section, "DEBUG_NSUM_MAX", i_val=debug_nsum)
281 
282  param%mme_section => mme_section
283 
284  CALL eri_mme_init(param%par, n_minimax, &
285  cutoff, do_calib_cutoff, do_error_est, cutoff_min, cutoff_max, cutoff_eps, cutoff_delta, &
286  sum_precision, debug, debug_delta, debug_nsum, unit_nr, print_calib)
287 
288  param%do_calib = do_calib_cutoff
289 
290  param%G_count_2c = 0
291  param%R_count_2c = 0
292  param%GG_count_3c = 0
293  param%GR_count_3c = 0
294  param%RR_count_3c = 0
295 
296  param%logger => logger
297  END SUBROUTINE cp_eri_mme_init_read_input
298 
299 ! **************************************************************************************************
300 !> \brief Release eri mme data. Prints some statistics on summation methods chosen.
301 !> \param param ...
302 ! **************************************************************************************************
303  SUBROUTINE cp_eri_mme_finalize(param)
304  TYPE(cp_eri_mme_param), INTENT(INOUT) :: param
305 
306  INTEGER :: count_2c, count_3c, unit_nr
307 
308  count_2c = param%G_count_2c + param%R_count_2c
309  count_3c = param%GG_count_3c + param%GR_count_3c + param%RR_count_3c
310 
311  unit_nr = param%par%unit_nr
312 
313  IF (unit_nr > 0) THEN
314  IF (count_2c .GT. 0) THEN
315  WRITE (unit_nr, '(/T2, A)') "ERI_MME| Percentage of 2-center integrals evaluated in"
316  WRITE (unit_nr, '(T2, A, T76, F5.1)') "ERI_MME| G space:", &
317  100.0_dp*param%G_count_2c/count_2c
318  WRITE (unit_nr, '(T2, A, T76, F5.1/)') "ERI_MME| R space:", &
319  100.0_dp*param%R_count_2c/count_2c
320  END IF
321  IF (count_3c .GT. 0) THEN
322  WRITE (unit_nr, '(/T2, A)') "ERI_MME| Percentage of 3-center integrals evaluated in"
323  WRITE (unit_nr, '(T2, A, T76, F5.1)') "ERI_MME| G/G space:", &
324  100.0_dp*param%GG_count_3c/count_3c
325  WRITE (unit_nr, '(T2, A, T76, F5.1)') "ERI_MME| G/R space:", &
326  100.0_dp*param%GR_count_3c/count_3c
327  WRITE (unit_nr, '(T2, A, T76, F5.1/)') "ERI_MME| R/R space:", &
328  100.0_dp*param%RR_count_3c/count_3c
329  END IF
330  END IF
331 
332  CALL eri_mme_release(param%par)
333  CALL cp_print_key_finished_output(unit_nr, param%logger, param%mme_section, "ERI_MME_INFO")
334  END SUBROUTINE cp_eri_mme_finalize
335 
336 ! **************************************************************************************************
337 !> \brief Set parameters for MME method by deriving basis info from basis set.
338 !> Cutoff can be auto-calibrated to minimize total error.
339 !> \param param ...
340 !> \param cell ...
341 !> \param qs_kind_set ...
342 !> \param basis_type_1 ...
343 !> \param basis_type_2 ...
344 !> \param para_env ...
345 !> \param potential ...
346 !> \param pot_par ...
347 ! **************************************************************************************************
348  SUBROUTINE eri_mme_set_params_from_basis(param, cell, qs_kind_set, basis_type_1, basis_type_2, para_env, &
349  potential, pot_par)
350  TYPE(cp_eri_mme_param), INTENT(INOUT) :: param
351  TYPE(cell_type), POINTER :: cell
352  TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
353  POINTER :: qs_kind_set
354  CHARACTER(len=*), INTENT(IN) :: basis_type_1
355  CHARACTER(len=*), INTENT(IN), OPTIONAL :: basis_type_2
356  TYPE(mp_para_env_type), INTENT(IN) :: para_env
357  INTEGER, INTENT(IN), OPTIONAL :: potential
358  REAL(kind=dp), INTENT(IN), OPTIONAL :: pot_par
359 
360  CHARACTER(LEN=*), PARAMETER :: routinen = 'eri_mme_set_params_from_basis'
361 
362  INTEGER :: handle, l_max, l_max_zet
363  REAL(kind=dp) :: zet_max, zet_min
364 
365  CALL timeset(routinen, handle)
366 
367  CALL error_est_pgf_params_from_basis(qs_kind_set, basis_type_1, basis_type_2, &
368  zet_min, zet_max, l_max_zet, l_max)
369 
370  CALL eri_mme_set_params_custom(param, cell%hmat, cell%orthorhombic, &
371  zet_min, zet_max, l_max_zet, &
372  l_max, para_env, &
373  potential, pot_par)
374 
375  CALL timestop(handle)
376  END SUBROUTINE eri_mme_set_params_from_basis
377 
378 ! **************************************************************************************************
379 !> \brief Wrapper for eri_mme_set_params
380 !> \param param ...
381 !> \param hmat ...
382 !> \param is_ortho ...
383 !> \param zet_min ...
384 !> \param zet_max ...
385 !> \param l_max_zet ...
386 !> \param l_max ...
387 !> \param para_env ...
388 !> \param potential ...
389 !> \param pot_par ...
390 ! **************************************************************************************************
391  SUBROUTINE eri_mme_set_params_custom(param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, &
392  potential, pot_par)
393  TYPE(cp_eri_mme_param), INTENT(INOUT) :: param
394  REAL(kind=dp), DIMENSION(3, 3), INTENT(IN) :: hmat
395  LOGICAL, INTENT(IN) :: is_ortho
396  REAL(kind=dp), INTENT(IN) :: zet_min, zet_max
397  INTEGER, INTENT(IN) :: l_max_zet, l_max
398  TYPE(mp_para_env_type), INTENT(IN) :: para_env
399  INTEGER, INTENT(IN), OPTIONAL :: potential
400  REAL(kind=dp), INTENT(IN), OPTIONAL :: pot_par
401 
402  REAL(kind=dp), PARAMETER :: eps_changed = 1.0e-14_dp
403 
404  IF (param%do_calib) THEN
405  IF (.NOT. param%par%is_valid) THEN
406  param%par%do_calib_cutoff = .true.
407  ELSE
408  ! only calibrate cutoff if parameters (cell, basis coefficients) have changed
409  IF (all(abs(param%par%hmat - hmat) < eps_changed) .AND. &
410  abs(param%par%zet_min - zet_min) < eps_changed .AND. &
411  abs(param%par%zet_max - zet_max) < eps_changed .AND. &
412  param%par%l_max_zet == l_max_zet) THEN
413  param%par%do_calib_cutoff = .false.
414  ELSE
415  param%par%do_calib_cutoff = .true.
416  END IF
417  END IF
418  ELSE
419  param%par%do_calib_cutoff = .false.
420  END IF
421 
422  CALL eri_mme_set_params(param%par, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, &
423  potential, pot_par)
424 
425  CALL eri_mme_print_info(param)
426  END SUBROUTINE eri_mme_set_params_custom
427 
428 ! **************************************************************************************************
429 !> \brief Get basis parameters for estimating cutoff and minimax error from cp2k basis
430 !> \param qs_kind_set ...
431 !> \param basis_type_1 ...
432 !> \param basis_type_2 ...
433 !> \param zet_min Smallest exponent, used to estimate error due to minimax approx.
434 !> \param zet_max contains max. exponent,
435 !> used to estimate cutoff error
436 !> \param l_max_zet contains the largest l for max. exponent,
437 !> used to estimate cutoff error
438 !> \param l_max ...
439 ! **************************************************************************************************
440  SUBROUTINE error_est_pgf_params_from_basis(qs_kind_set, basis_type_1, basis_type_2, zet_min, zet_max, l_max_zet, l_max)
441  TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
442  POINTER :: qs_kind_set
443  CHARACTER(len=*), INTENT(IN) :: basis_type_1
444  CHARACTER(len=*), INTENT(IN), OPTIONAL :: basis_type_2
445  REAL(kind=dp), INTENT(OUT) :: zet_min, zet_max
446  INTEGER, INTENT(OUT) :: l_max_zet, l_max
447 
448  CHARACTER(LEN=*), PARAMETER :: routinen = 'error_est_pgf_params_from_basis'
449 
450  CHARACTER(len=default_string_length) :: basis_type
451  INTEGER :: handle, ibasis, ikind, ipgf, iset, l_m, &
452  l_zet, nbasis, nkind, nset
453  INTEGER, DIMENSION(:), POINTER :: npgf
454  REAL(kind=dp) :: zet_m
455  TYPE(gto_basis_set_type), POINTER :: basis_set
456 
457  CALL timeset(routinen, handle)
458 
459  l_m = 0
460  zet_m = 0.0_dp
461  l_zet = -1
462  zet_min = -1.0_dp
463 
464  nkind = SIZE(qs_kind_set)
465  nbasis = merge(2, 1, PRESENT(basis_type_2))
466 
467  ! 1) get global max l and max zet
468  ! (and min zet for minimax error)
469  DO ikind = 1, nkind
470  DO ibasis = 1, nbasis
471  IF (ibasis .EQ. 1) THEN
472  basis_type = basis_type_1
473  ELSE
474  basis_type = basis_type_2
475  END IF
476  CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set, &
477  basis_type=basis_type)
478  cpassert(ASSOCIATED(basis_set))
479  npgf => basis_set%npgf
480  nset = basis_set%nset
481  l_m = max(l_m, maxval(basis_set%lmax(:)))
482  DO iset = 1, nset
483  zet_m = max(zet_m, maxval(basis_set%zet(1:npgf(iset), iset)))
484  IF (zet_min .LT. 0.0_dp) THEN
485  zet_min = minval(basis_set%zet(1:npgf(iset), iset))
486  ELSE
487  zet_min = min(zet_min, minval(basis_set%zet(1:npgf(iset), iset)))
488  END IF
489  END DO
490  END DO
491  END DO
492 
493  ! 2) get largest zet for max l and largest l for max zet
494  DO ikind = 1, nkind
495  DO ibasis = 1, nbasis
496  IF (ibasis .EQ. 1) THEN
497  basis_type = basis_type_1
498  ELSE
499  basis_type = basis_type_2
500  END IF
501  CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set, &
502  basis_type=basis_type)
503  DO iset = 1, basis_set%nset
504  DO ipgf = 1, basis_set%npgf(iset)
505  IF (abs(zet_m - basis_set%zet(ipgf, iset)) .LE. (zet_m*1.0e-12_dp) &
506  .AND. (basis_set%lmax(iset) .GT. l_zet)) THEN
507  l_zet = basis_set%lmax(iset)
508  END IF
509  END DO
510  END DO
511  END DO
512  END DO
513 
514  cpassert(l_zet .GE. 0)
515 
516  zet_max = zet_m
517 
518  ! l + 1 because we may calculate forces
519  ! this is probably a safe choice also for the case that forces are not needed
520  l_max_zet = l_zet + 1
521  l_max = l_m + 1
522 
523  CALL timestop(handle)
524  END SUBROUTINE error_est_pgf_params_from_basis
525 
526 ! **************************************************************************************************
527 !> \brief ...
528 !> \param param ...
529 ! **************************************************************************************************
530  SUBROUTINE eri_mme_print_info(param)
531  TYPE(cp_eri_mme_param) :: param
532 
533  INTEGER :: igrid, unit_nr
534  LOGICAL :: print_multigrids
535  TYPE(cp_logger_type), POINTER :: logger
536 
537  print_multigrids = .false.
538 
539  logger => param%logger
540 
541  unit_nr = param%par%unit_nr
542 
543  IF (unit_nr > 0) THEN
544  SELECT CASE (param%par%potential)
545  CASE (eri_mme_coulomb)
546  WRITE (unit_nr, '(/T2, A)') "ERI_MME| Potential: Coulomb"
547  CASE (eri_mme_yukawa)
548  WRITE (unit_nr, '(/T2, A, ES9.2)') "ERI_MME| Potential: Yukawa with a=", param%par%pot_par
549  CASE (eri_mme_longrange)
550  WRITE (unit_nr, '(/T2, A, ES9.2)') "ERI_MME| Potential: long-range Coulomb with a=", param%par%pot_par
551  END SELECT
552  END IF
553 
554  IF (unit_nr > 0) THEN
555  WRITE (unit_nr, '(/T2, A, T71, F10.1)') "ERI_MME| Cutoff for ERIs [a.u.]:", param%par%cutoff
556  WRITE (unit_nr, '(/T2, A, T78, I3/)') "ERI_MME| Number of terms in minimax approximation:", param%par%n_minimax
557  END IF
558  IF (param%par%is_ortho) THEN
559  IF (unit_nr > 0) THEN
560  IF (param%par%do_error_est) THEN
561  WRITE (unit_nr, '(T2, A)') "ERI_MME| Estimated absolute error for normalized Hermite-Gaussian basis"
562  WRITE (unit_nr, '(T2, A, T72, ES9.2)') "ERI_MME| Minimax error:", param%par%err_mm
563  WRITE (unit_nr, '(T2, A, T72, ES9.2)') "ERI_MME| Cutoff error:", param%par%err_c
564  WRITE (unit_nr, '(T2, A, T72, ES9.2)') "ERI_MME| Total error (minimax + cutoff):", param%par%err_mm + param%par%err_c
565  END IF
566  IF (param%par%print_calib) &
567  WRITE (unit_nr, '(T2, A, T68, F13.10)') "ERI_MME| Minimax scaling constant in AM-GM estimate:", param%par%C_mm
568  END IF
569  END IF
570 
571  IF (print_multigrids) THEN
572  DO igrid = 1, param%par%n_grids
573  CALL eri_mme_print_grid_info(param%par%minimax_grid(igrid), igrid, unit_nr)
574  END DO
575  END IF
576 
577  IF (unit_nr > 0) WRITE (unit_nr, *)
578 
579  END SUBROUTINE eri_mme_print_info
580 
581 ! **************************************************************************************************
582 !> \brief Create input section for unit testing
583 !> \param section ...
584 ! **************************************************************************************************
585  SUBROUTINE create_eri_mme_test_section(section)
586  TYPE(section_type), INTENT(INOUT), POINTER :: section
587 
588  TYPE(keyword_type), POINTER :: keyword
589  TYPE(section_type), POINTER :: subsection
590 
591  NULLIFY (keyword, subsection)
592 
593  cpassert(.NOT. ASSOCIATED(section))
594  CALL section_create(section, __location__, name="ERI_MME_TEST", &
595  description="Parameters for testing the ERI_MME method for electron repulsion integrals. "// &
596  "Testing w.r.t. performance and accuracy. ", &
597  n_keywords=5, n_subsections=1)
598 
599  CALL create_eri_mme_section(subsection)
600  CALL section_add_subsection(section, subsection)
601  CALL section_release(subsection)
602 
603  CALL keyword_create(keyword, __location__, &
604  name="_SECTION_PARAMETERS_", &
605  description="Controls the activation the ERI_MME test. ", &
606  default_l_val=.false., &
607  lone_keyword_l_val=.true.)
608  CALL section_add_keyword(section, keyword)
609  CALL keyword_release(keyword)
610 
611  CALL keyword_create(keyword, __location__, name="TEST_3C", &
612  description="Whether to test 3-center integrals.", &
613  default_l_val=.true., &
614  lone_keyword_l_val=.true.)
615  CALL section_add_keyword(section, keyword)
616  CALL keyword_release(keyword)
617 
618  CALL keyword_create(keyword, __location__, name="TEST_2C", &
619  description="Whether to test 2-center integrals.", &
620  default_l_val=.true., &
621  lone_keyword_l_val=.true.)
622  CALL section_add_keyword(section, keyword)
623  CALL keyword_release(keyword)
624 
625  CALL keyword_create(keyword, __location__, name="ABC", &
626  description="Specify the lengths of the cell vectors A, B, and C. ", &
627  usage="ABC 10.000 10.000 10.000", unit_str="angstrom", &
628  n_var=3, type_of_var=real_t)
629  CALL section_add_keyword(section, keyword)
630  CALL keyword_release(keyword)
631 
632  CALL keyword_create(keyword, __location__, name="MIN_NPOS", &
633  description="Minimum number of atomic distances to consider. ", &
634  default_i_val=8)
635  CALL section_add_keyword(section, keyword)
636  CALL keyword_release(keyword)
637 
638  CALL keyword_create(keyword, __location__, name="NREP", &
639  description="Number of repeated calculation of each integral. ", &
640  default_i_val=1)
641  CALL section_add_keyword(section, keyword)
642  CALL keyword_release(keyword)
643 
644  CALL keyword_create(keyword, __location__, name="CHECK_2C_ACCURACY", &
645  description="Whether integrals should be compared to reference values, "// &
646  "created on the fly by exact method (G-space sum on grid without "// &
647  "minimax approximation). Note: only feasible for not too many "// &
648  "integrals and maximum exponent around 10.0. ", &
649  default_l_val=.false., &
650  lone_keyword_l_val=.true.)
651 
652  CALL section_add_keyword(section, keyword)
653  CALL keyword_release(keyword)
654 
655  CALL keyword_create(keyword, __location__, name="LMAX", &
656  description="Maximum total angular momentum quantum number. ", &
657  default_i_val=6)
658  CALL section_add_keyword(section, keyword)
659  CALL keyword_release(keyword)
660 
661  CALL keyword_create(keyword, __location__, name="ZET_MIN", &
662  description="Minimum exponent. ", &
663  default_r_val=0.001_dp)
664  CALL section_add_keyword(section, keyword)
665  CALL keyword_release(keyword)
666 
667  CALL keyword_create(keyword, __location__, name="ZET_MAX", &
668  description="Maximum exponent. ", &
669  default_r_val=1.0_dp)
670  CALL section_add_keyword(section, keyword)
671  CALL keyword_release(keyword)
672 
673  CALL keyword_create(keyword, __location__, name="NZET", &
674  description="Number of exponents (logarithmic partition between ZET_MIN and ZET_MAX). ", &
675  default_i_val=4)
676  CALL section_add_keyword(section, keyword)
677  CALL keyword_release(keyword)
678 
679  CALL keyword_create(keyword, __location__, name="NSAMPLE_3C", &
680  description="If NSAMPLE_3C = N, only calculate every Nth 3-center integral.", &
681  default_i_val=1)
682  CALL section_add_keyword(section, keyword)
683  CALL keyword_release(keyword)
684 
685  CALL keyword_create(keyword, __location__, name="POTENTIAL", &
686  description="Operator to test", &
687  default_i_val=eri_mme_coulomb, &
688  enum_i_vals=(/eri_mme_coulomb, eri_mme_yukawa, eri_mme_longrange/), &
689  enum_c_vals=s2a("COULOMB", "YUKAWA", "LONGRANGE"), &
690  enum_desc=s2a("1/r", "exp(-a*r)/r", "erf(a*r)/r"))
691  CALL section_add_keyword(section, keyword)
692  CALL keyword_release(keyword)
693 
694  CALL keyword_create(keyword, __location__, name="POTENTIAL_PARAM", &
695  description="Parameter 'a' for chosen potential, ignored for Coulomb", &
696  default_r_val=0.0_dp)
697  CALL section_add_keyword(section, keyword)
698  CALL keyword_release(keyword)
699 
700  END SUBROUTINE create_eri_mme_test_section
701 
702 ! **************************************************************************************************
703 !> \brief Update local counters to gather statistics on different paths taken in MME algorithm
704 !> (each Ewald sum can be performed over direct or reciprocal lattice vectors)
705 !> \param param ...
706 !> \param para_env ...
707 !> \param G_count_2c ...
708 !> \param R_count_2c ...
709 !> \param GG_count_3c ...
710 !> \param GR_count_3c ...
711 !> \param RR_count_3c ...
712 ! **************************************************************************************************
713  SUBROUTINE cp_eri_mme_update_local_counts(param, para_env, G_count_2c, R_count_2c, GG_count_3c, GR_count_3c, RR_count_3c)
714  TYPE(cp_eri_mme_param), INTENT(INOUT) :: param
715  TYPE(mp_para_env_type), INTENT(IN) :: para_env
716  INTEGER, INTENT(INOUT), OPTIONAL :: g_count_2c, r_count_2c, gg_count_3c, &
717  gr_count_3c, rr_count_3c
718 
719  IF (PRESENT(g_count_2c)) THEN
720  CALL para_env%sum(g_count_2c)
721  param%G_count_2c = param%G_count_2c + g_count_2c
722  END IF
723 
724  IF (PRESENT(r_count_2c)) THEN
725  CALL para_env%sum(r_count_2c)
726  param%R_count_2c = param%R_count_2c + r_count_2c
727  END IF
728 
729  IF (PRESENT(gg_count_3c)) THEN
730  CALL para_env%sum(gg_count_3c)
731  param%GG_count_3c = param%GG_count_3c + gg_count_3c
732  END IF
733 
734  IF (PRESENT(gr_count_3c)) THEN
735  CALL para_env%sum(gr_count_3c)
736  param%GR_count_3c = param%GR_count_3c + gr_count_3c
737  END IF
738 
739  IF (PRESENT(rr_count_3c)) THEN
740  CALL para_env%sum(rr_count_3c)
741  param%RR_count_3c = param%RR_count_3c + rr_count_3c
742  END IF
743 
744  END SUBROUTINE cp_eri_mme_update_local_counts
745 
746 ! **************************************************************************************************
747 !> \brief ...
748 !> \param para_env ...
749 !> \param iw ...
750 !> \param eri_mme_test_section ...
751 ! **************************************************************************************************
752  SUBROUTINE cp_eri_mme_perf_acc_test(para_env, iw, eri_mme_test_section)
753  TYPE(mp_para_env_type), INTENT(IN) :: para_env
754  INTEGER, INTENT(IN) :: iw
755  TYPE(section_vals_type), POINTER :: eri_mme_test_section
756 
757  INTEGER :: count_r, g_count, gg_count, gr_count, i, &
758  ix, iy, iz, l_max, min_nr, nr, nr_xyz, &
759  nrep, nsample, nzet, potential, &
760  r_count, rr_count
761  LOGICAL :: test_2c, test_3c, test_accuracy
762  REAL(kind=dp) :: pot_par, zet_fac, zetmax, zetmin
763  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zet
764  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: rabc
765  REAL(kind=dp), DIMENSION(:), POINTER :: cell_par
766  TYPE(cell_type), POINTER :: box
767  TYPE(cp_eri_mme_param) :: param
768  TYPE(section_vals_type), POINTER :: eri_mme_section
769 
770  NULLIFY (box, eri_mme_section, cell_par)
771 
772  eri_mme_section => section_vals_get_subs_vals(eri_mme_test_section, "ERI_MME")
773  CALL cp_eri_mme_init_read_input(eri_mme_section, param)
774  CALL section_vals_val_get(eri_mme_test_section, "TEST_3C", l_val=test_3c)
775  CALL section_vals_val_get(eri_mme_test_section, "TEST_2C", l_val=test_2c)
776 
777  CALL section_vals_val_get(eri_mme_test_section, "ABC", r_vals=cell_par)
778  CALL section_vals_val_get(eri_mme_test_section, "MIN_NPOS", i_val=min_nr)
779  CALL section_vals_val_get(eri_mme_test_section, "NREP", i_val=nrep)
780  CALL section_vals_val_get(eri_mme_test_section, "CHECK_2C_ACCURACY", l_val=test_accuracy)
781  CALL section_vals_val_get(eri_mme_test_section, "LMAX", i_val=l_max)
782  CALL section_vals_val_get(eri_mme_test_section, "ZET_MIN", r_val=zetmin)
783  CALL section_vals_val_get(eri_mme_test_section, "ZET_MAX", r_val=zetmax)
784  CALL section_vals_val_get(eri_mme_test_section, "NZET", i_val=nzet)
785  CALL section_vals_val_get(eri_mme_test_section, "NSAMPLE_3C", i_val=nsample)
786  CALL section_vals_val_get(eri_mme_test_section, "POTENTIAL", i_val=potential)
787  CALL section_vals_val_get(eri_mme_test_section, "POTENTIAL_PARAM", r_val=pot_par)
788 
789  IF (nzet .LE. 0) &
790  cpabort("Number of exponents NZET must be greater than 0.")
791 
792  CALL init_orbital_pointers(l_max)
793 
794  ! Create ranges of zet to be tested
795  ALLOCATE (zet(nzet))
796 
797  zet(1) = zetmin
798  IF (nzet .GT. 1) THEN
799  zet_fac = (zetmax/zetmin)**(1.0_dp/(nzet - 1))
800  DO i = 1, nzet - 1
801  zet(i + 1) = zet(i)*zet_fac
802  END DO
803  END IF
804 
805  ! initialize cell
806  CALL cell_create(box)
807  box%hmat = 0.0_dp
808  box%hmat(1, 1) = cell_par(1)
809  box%hmat(2, 2) = cell_par(2)
810  box%hmat(3, 3) = cell_par(3)
811  CALL init_cell(box)
812 
813  ! Create range of rab (atomic distances) to be tested
814  nr_xyz = ceiling(real(min_nr, kind=dp)**(1.0_dp/3.0_dp) - 1.0e-06)
815  nr = nr_xyz**3
816 
817  ALLOCATE (rabc(3, nr))
818  count_r = 0
819  DO ix = 1, nr_xyz
820  DO iy = 1, nr_xyz
821  DO iz = 1, nr_xyz
822  count_r = count_r + 1
823  ! adding 10% of cell size to positions to avoid atoms exactly at boundary or center of a cell
824  rabc(:, count_r) = pbc([ix*abs(cell_par(1)), &
825  iy*abs(cell_par(2)), &
826  iz*abs(cell_par(3))]/nr_xyz + &
827  0.1_dp*abs(cell_par(:)), box)
828  END DO
829  END DO
830  END DO
831 
832  ! initialize MME method
833  CALL cp_eri_mme_set_params(param, box%hmat, box%orthorhombic, minval(zet), maxval(zet), l_max, l_max, para_env, &
834  potential, pot_par)
835 
836  IF (iw > 0) WRITE (iw, '(T2, A, T61, I20)') "ERI_MME| Number of atomic distances:", nr
837 
838  g_count = 0; r_count = 0
839  gg_count = 0; gr_count = 0; rr_count = 0
840 
841  IF (test_2c) CALL eri_mme_2c_perf_acc_test(param%par, l_max, zet, rabc, nrep, test_accuracy, para_env, iw, &
842  potential=potential, pot_par=pot_par, g_count=g_count, r_count=r_count)
843  IF (test_3c) CALL eri_mme_3c_perf_acc_test(param%par, l_max, zet, rabc, nrep, nsample, &
844  para_env, iw, potential=potential, pot_par=pot_par, &
845  gg_count=gg_count, gr_count=gr_count, rr_count=rr_count)
846  CALL cp_eri_mme_update_local_counts(param, para_env, g_count, r_count, gg_count, gr_count, rr_count)
847  CALL cp_eri_mme_finalize(param)
848  CALL cell_release(box)
849  END SUBROUTINE cp_eri_mme_perf_acc_test
850 
851 END MODULE cp_eri_mme_interface
pbc
subroutine pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
...
Definition: dumpdcd.F:1203
basis_set_types
Definition: basis_set_types.F:15
cell_methods
Handles all functions related to the CELL.
Definition: cell_methods.F:15
cell_methods::init_cell
subroutine, public init_cell(cell, hmat, periodic)
Initialise/readjust a simulation cell after hmat has been changed.
Definition: cell_methods.F:117
cell_methods::cell_create
subroutine, public cell_create(cell, hmat, periodic, tag)
allocates and initializes a cell
Definition: cell_methods.F:85
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition: cell_types.F:559
cp_eri_mme_interface
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
Definition: cp_eri_mme_interface.F:12
cp_eri_mme_interface::cp_eri_mme_update_local_counts
subroutine, public cp_eri_mme_update_local_counts(param, para_env, G_count_2c, R_count_2c, GG_count_3c, GR_count_3c, RR_count_3c)
Update local counters to gather statistics on different paths taken in MME algorithm (each Ewald sum ...
Definition: cp_eri_mme_interface.F:714
cp_eri_mme_interface::create_eri_mme_test_section
subroutine, public create_eri_mme_test_section(section)
Create input section for unit testing.
Definition: cp_eri_mme_interface.F:586
cp_eri_mme_interface::create_eri_mme_section
subroutine, public create_eri_mme_section(section, default_n_minimax)
Create main input section.
Definition: cp_eri_mme_interface.F:101
cp_eri_mme_interface::cp_eri_mme_perf_acc_test
subroutine, public cp_eri_mme_perf_acc_test(para_env, iw, eri_mme_test_section)
...
Definition: cp_eri_mme_interface.F:753
cp_eri_mme_interface::cp_eri_mme_init_read_input
subroutine, public cp_eri_mme_init_read_input(mme_section, param)
Read input and initialize parameter type.
Definition: cp_eri_mme_interface.F:249
cp_eri_mme_interface::cp_eri_mme_finalize
subroutine, public cp_eri_mme_finalize(param)
Release eri mme data. Prints some statistics on summation methods chosen.
Definition: cp_eri_mme_interface.F:304
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition: cp_output_handling.F:803
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition: cp_output_handling.F:73
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition: cp_output_handling.F:1013
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition: cp_output_handling.F:174
eri_mme_test
Methods for testing / debugging.
Definition: eri_mme_test.F:14
eri_mme_test::eri_mme_3c_perf_acc_test
subroutine, public eri_mme_3c_perf_acc_test(param, l_max, zet, rabc, nrep, nsample, para_env, iw, potential, pot_par, GG_count, GR_count, RR_count)
...
Definition: eri_mme_test.F:187
eri_mme_test::eri_mme_2c_perf_acc_test
subroutine, public eri_mme_2c_perf_acc_test(param, l_max, zet, rabc, nrep, test_accuracy, para_env, iw, potential, pot_par, G_count, R_count)
Unit test for performance and accuracy.
Definition: eri_mme_test.F:60
eri_mme_types
Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals...
Definition: eri_mme_types.F:16
eri_mme_types::eri_mme_release
subroutine, public eri_mme_release(param)
...
Definition: eri_mme_types.F:471
eri_mme_types::eri_mme_init
subroutine, public eri_mme_init(param, n_minimax, cutoff, do_calib_cutoff, do_error_est, cutoff_min, cutoff_max, cutoff_eps, cutoff_delta, sum_precision, debug, debug_delta, debug_nsum, unit_nr, print_calib)
...
Definition: eri_mme_types.F:116
eri_mme_types::eri_mme_set_params
subroutine, public eri_mme_set_params(param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, potential, pot_par)
Set parameters for MME method with manual specification of basis parameters. Takes care of cutoff cal...
Definition: eri_mme_types.F:175
eri_mme_types::eri_mme_print_grid_info
subroutine, public eri_mme_print_grid_info(grid, grid_no, unit_nr)
...
Definition: eri_mme_types.F:453
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition: input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition: orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition: orbital_pointers.F:253
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16