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lri_optimize_ri_basis.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Optimizes exponents and contraction coefficients of the lri auxiliary
10!> basis sets using the UOBYQA minimizer
11!> lri : local resolution of the identity
12!> \par History
13!> created Dorothea Golze [05.2014]
14!> \authors Dorothea Golze
15! **************************************************************************************************
16MODULE lri_optimize_ri_basis
17
18 USE atomic_kind_types, ONLY: atomic_kind_type
19 USE basis_set_types, ONLY: get_gto_basis_set,&
20 gto_basis_set_type,&
21 init_orb_basis_set
22 USE cell_types, ONLY: cell_type
23 USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,&
24 dbcsr_p_type,&
25 dbcsr_type
26 USE cp_log_handling, ONLY: cp_get_default_logger,&
27 cp_logger_type
28 USE cp_output_handling, ONLY: cp_p_file,&
29 cp_print_key_finished_output,&
30 cp_print_key_generate_filename,&
31 cp_print_key_should_output,&
32 cp_print_key_unit_nr
33 USE generic_os_integrals, ONLY: int_overlap_aabb_os
34 USE input_constants, ONLY: do_lri_opt_all,&
35 do_lri_opt_coeff,&
36 do_lri_opt_exps
37 USE input_section_types, ONLY: section_vals_get,&
38 section_vals_get_subs_vals,&
39 section_vals_type,&
40 section_vals_val_get
41 USE kinds, ONLY: default_path_length,&
42 dp
43 USE lri_environment_init, ONLY: lri_basis_init
44 USE lri_environment_methods, ONLY: calculate_avec_lri,&
45 calculate_lri_integrals
46 USE lri_environment_types, ONLY: allocate_lri_ints_rho,&
47 deallocate_lri_ints_rho,&
48 lri_density_type,&
49 lri_environment_type,&
50 lri_int_rho_type,&
51 lri_int_type,&
52 lri_list_type,&
53 lri_rhoab_type
54 USE lri_optimize_ri_basis_types, ONLY: create_lri_opt,&
55 deallocate_lri_opt,&
56 get_original_gcc,&
57 lri_opt_type,&
58 orthonormalize_gcc
59 USE memory_utilities, ONLY: reallocate
60 USE message_passing, ONLY: mp_para_env_type
61 USE particle_types, ONLY: particle_type
62 USE powell, ONLY: opt_state_type,&
63 powell_optimize
64 USE qs_environment_types, ONLY: get_qs_env,&
65 qs_environment_type,&
66 set_qs_env
67 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
68 neighbor_list_iterate,&
69 neighbor_list_iterator_create,&
70 neighbor_list_iterator_p_type,&
71 neighbor_list_iterator_release,&
72 neighbor_list_set_p_type
73 USE qs_rho_types, ONLY: qs_rho_get,&
74 qs_rho_type
75
76!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
77#include "./base/base_uses.f90"
78
79 IMPLICIT NONE
80
81 PRIVATE
82
83! **************************************************************************************************
84
85 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'lri_optimize_ri_basis'
86
87 PUBLIC :: optimize_lri_basis, &
88 get_condition_number_of_overlap
89
90! **************************************************************************************************
91
92CONTAINS
93
94! **************************************************************************************************
95!> \brief optimizes the lri basis set
96!> \param qs_env qs environment
97! **************************************************************************************************
98 SUBROUTINE optimize_lri_basis(qs_env)
99
100 TYPE(qs_environment_type), POINTER :: qs_env
101
102 INTEGER :: iunit, nkind
103 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
104 TYPE(cp_logger_type), POINTER :: logger
105 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmatrix
106 TYPE(lri_density_type), POINTER :: lri_density
107 TYPE(lri_environment_type), POINTER :: lri_env
108 TYPE(lri_opt_type), POINTER :: lri_opt
109 TYPE(mp_para_env_type), POINTER :: para_env
110 TYPE(opt_state_type) :: opt_state
111 TYPE(qs_rho_type), POINTER :: rho_struct
112 TYPE(section_vals_type), POINTER :: dft_section, input, lri_optbas_section
113
114 NULLIFY (atomic_kind_set, dft_section, lri_density, lri_env, &
115 lri_opt, lri_optbas_section, rho_struct)
116 NULLIFY (input, logger, para_env)
117
118 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, input=input, &
119 lri_env=lri_env, lri_density=lri_density, nkind=nkind, &
120 para_env=para_env, rho=rho_struct)
121
122 ! density matrix
123 CALL qs_rho_get(rho_struct, rho_ao_kp=pmatrix)
124
125 logger => cp_get_default_logger()
126 dft_section => section_vals_get_subs_vals(input, "DFT")
127 lri_optbas_section => section_vals_get_subs_vals(input, &
128 "DFT%QS%OPTIMIZE_LRI_BASIS")
129 iunit = cp_print_key_unit_nr(logger, input, "PRINT%PROGRAM_RUN_INFO", &
130 extension=".opt")
131
132 IF (iunit > 0) THEN
133 WRITE (iunit, '(/," POWELL| Start optimization procedure")')
134 END IF
135
136 ! *** initialization
137 CALL create_lri_opt(lri_opt)
138 CALL init_optimization(lri_env, lri_opt, lri_optbas_section, &
139 opt_state, lri_opt%x, lri_opt%zet_init, nkind, iunit)
140
141 CALL calculate_lri_overlap_aabb(lri_env, qs_env)
142
143 ! *** ======================= START optimization =====================
144 opt_state%state = 0
145 DO
146 IF (opt_state%state == 2) THEN
147 CALL calc_lri_integrals_get_objective(lri_env, lri_density, qs_env, &
148 lri_opt, opt_state, pmatrix, para_env, &
149 nkind)
150 ! lri_density has been re-initialized!
151 CALL set_qs_env(qs_env, lri_density=lri_density)
152 END IF
153
154 IF (opt_state%state == -1) EXIT
155
156 CALL powell_optimize(opt_state%nvar, lri_opt%x, opt_state)
157 CALL update_exponents(lri_env, lri_opt, lri_opt%x, lri_opt%zet_init, nkind)
158 CALL print_optimization_update(opt_state, lri_opt, iunit)
159 END DO
160 ! *** ======================= END optimization =======================
161
162 ! *** get final optimized parameters
163 opt_state%state = 8
164 CALL powell_optimize(opt_state%nvar, lri_opt%x, opt_state)
165 CALL update_exponents(lri_env, lri_opt, lri_opt%x, lri_opt%zet_init, nkind)
166
167 CALL write_optimized_lri_basis(lri_env, dft_section, nkind, lri_opt, &
168 atomic_kind_set)
169
170 IF (iunit > 0) THEN
171 WRITE (iunit, '(" POWELL| Number of function evaluations",T71,I10)') opt_state%nf
172 WRITE (iunit, '(" POWELL| Final value of function",T61,F20.10)') opt_state%fopt
173 WRITE (iunit, '(/," Printed optimized lri basis set to file")')
174 END IF
175
176 CALL cp_print_key_finished_output(iunit, logger, input, &
177 "PRINT%PROGRAM_RUN_INFO")
178
179 CALL deallocate_lri_opt(lri_opt)
180
181 END SUBROUTINE optimize_lri_basis
182
183! **************************************************************************************************
184!> \brief calculates overlap integrals (aabb) of the orbital basis set,
185!> required for LRI basis set optimization
186!> \param lri_env ...
187!> \param qs_env ...
188! **************************************************************************************************
189 SUBROUTINE calculate_lri_overlap_aabb(lri_env, qs_env)
190
191 TYPE(lri_environment_type), POINTER :: lri_env
192 TYPE(qs_environment_type), POINTER :: qs_env
193
194 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_lri_overlap_aabb'
195
196 INTEGER :: handle, iac, iatom, ikind, ilist, jatom, &
197 jkind, jneighbor, nba, nbb, nkind, &
198 nlist, nneighbor
199 REAL(kind=dp) :: dab
200 REAL(kind=dp), DIMENSION(3) :: rab
201 TYPE(cell_type), POINTER :: cell
202 TYPE(gto_basis_set_type), POINTER :: obasa, obasb
203 TYPE(lri_int_rho_type), POINTER :: lriir
204 TYPE(lri_list_type), POINTER :: lri_ints_rho
205 TYPE(neighbor_list_iterator_p_type), &
206 DIMENSION(:), POINTER :: nl_iterator
207 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
208 POINTER :: soo_list
209 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
210
211 CALL timeset(routinen, handle)
212 NULLIFY (cell, lriir, lri_ints_rho, nl_iterator, obasa, obasb, &
213 particle_set, soo_list)
214
215 IF (ASSOCIATED(lri_env%soo_list)) THEN
216 soo_list => lri_env%soo_list
217
218 CALL get_qs_env(qs_env=qs_env, nkind=nkind, particle_set=particle_set, &
219 cell=cell)
220
221 IF (ASSOCIATED(lri_env%lri_ints_rho)) THEN
222 CALL deallocate_lri_ints_rho(lri_env%lri_ints_rho)
223 END IF
224
225 CALL allocate_lri_ints_rho(lri_env, lri_env%lri_ints_rho, nkind)
226 lri_ints_rho => lri_env%lri_ints_rho
227
228 CALL neighbor_list_iterator_create(nl_iterator, soo_list)
229 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
230
231 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
232 nlist=nlist, ilist=ilist, nnode=nneighbor, inode=jneighbor, &
233 iatom=iatom, jatom=jatom, r=rab)
234
235 iac = ikind + nkind*(jkind - 1)
236 dab = sqrt(sum(rab*rab))
237
238 obasa => lri_env%orb_basis(ikind)%gto_basis_set
239 obasb => lri_env%orb_basis(jkind)%gto_basis_set
240 IF (.NOT. ASSOCIATED(obasa)) cycle
241 IF (.NOT. ASSOCIATED(obasb)) cycle
242
243 lriir => lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho(jneighbor)
244
245 nba = obasa%nsgf
246 nbb = obasb%nsgf
247
248 ! calculate integrals (aa,bb)
249 CALL int_overlap_aabb_os(lriir%soaabb, obasa, obasb, rab, lri_env%debug, &
250 lriir%dmax_aabb)
251
252 END DO
253
254 CALL neighbor_list_iterator_release(nl_iterator)
255
256 END IF
257
258 CALL timestop(handle)
259
260 END SUBROUTINE calculate_lri_overlap_aabb
261
262! **************************************************************************************************
263!> \brief initialize optimization parameter
264!> \param lri_env lri environment
265!> \param lri_opt optimization environment
266!> \param lri_optbas_section ...
267!> \param opt_state state of the optimizer
268!> \param x parameters to be optimized, i.e. exponents and contraction coeffs
269!> of the lri basis set
270!> \param zet_init initial values of the exponents
271!> \param nkind number of atom kinds
272!> \param iunit output unit
273! **************************************************************************************************
274 SUBROUTINE init_optimization(lri_env, lri_opt, lri_optbas_section, opt_state, &
275 x, zet_init, nkind, iunit)
276
277 TYPE(lri_environment_type), POINTER :: lri_env
278 TYPE(lri_opt_type), POINTER :: lri_opt
279 TYPE(section_vals_type), POINTER :: lri_optbas_section
280 TYPE(opt_state_type) :: opt_state
281 REAL(kind=dp), DIMENSION(:), POINTER :: x, zet_init
282 INTEGER, INTENT(IN) :: nkind, iunit
283
284 INTEGER :: ikind, iset, ishell, n, nset
285 INTEGER, DIMENSION(:), POINTER :: npgf, nshell
286 REAL(kind=dp), DIMENSION(:, :), POINTER :: zet
287 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc_orig
288 TYPE(gto_basis_set_type), POINTER :: fbas
289
290 NULLIFY (fbas, gcc_orig, npgf, nshell, zet)
291
292 ALLOCATE (lri_opt%ri_gcc_orig(nkind))
293
294 ! *** get parameters
295 CALL get_optimization_parameter(lri_opt, lri_optbas_section, &
296 opt_state)
297
298 opt_state%nvar = 0
299 opt_state%nf = 0
300 opt_state%iprint = 1
301 opt_state%unit = iunit
302
303 ! *** init exponents
304 IF (lri_opt%opt_exps) THEN
305 n = 0
306 DO ikind = 1, nkind
307 fbas => lri_env%ri_basis(ikind)%gto_basis_set
308 CALL get_gto_basis_set(gto_basis_set=fbas, &
309 npgf=npgf, nset=nset, zet=zet)
310 DO iset = 1, nset
311 IF (lri_opt%use_geometric_seq .AND. npgf(iset) > 2) THEN
312 opt_state%nvar = opt_state%nvar + 2
313 CALL reallocate(x, 1, opt_state%nvar)
314 x(n + 1) = maxval(zet(1:npgf(iset), iset))
315 x(n + 2) = minval(zet(1:npgf(iset), iset))
316 n = n + 2
317 ELSE
318 opt_state%nvar = opt_state%nvar + npgf(iset)
319 CALL reallocate(x, 1, opt_state%nvar)
320 x(n + 1:n + npgf(iset)) = zet(1:npgf(iset), iset)
321 n = n + npgf(iset)
322 END IF
323 lri_opt%nexp = lri_opt%nexp + npgf(iset)
324 END DO
325 END DO
326
327 ! *** constraints on exponents
328 IF (lri_opt%use_constraints) THEN
329 ALLOCATE (zet_init(SIZE(x)))
330 zet_init(:) = x
331 ELSE
332 x(:) = sqrt(x)
333 END IF
334 END IF
335
336 ! *** get the original gcc without normalization factor
337 DO ikind = 1, nkind
338 fbas => lri_env%ri_basis(ikind)%gto_basis_set
339 CALL get_original_gcc(lri_opt%ri_gcc_orig(ikind)%gcc_orig, fbas, &
340 lri_opt)
341 END DO
342
343 ! *** init coefficients
344 IF (lri_opt%opt_coeffs) THEN
345 DO ikind = 1, nkind
346 fbas => lri_env%ri_basis(ikind)%gto_basis_set
347 gcc_orig => lri_opt%ri_gcc_orig(ikind)%gcc_orig
348 CALL get_gto_basis_set(gto_basis_set=fbas, &
349 npgf=npgf, nset=nset, nshell=nshell, zet=zet)
350 ! *** Gram Schmidt orthonormalization
351 CALL orthonormalize_gcc(gcc_orig, fbas, lri_opt)
352 n = opt_state%nvar
353 DO iset = 1, nset
354 DO ishell = 1, nshell(iset)
355 opt_state%nvar = opt_state%nvar + npgf(iset)
356 CALL reallocate(x, 1, opt_state%nvar)
357 x(n + 1:n + npgf(iset)) = gcc_orig(1:npgf(iset), ishell, iset)
358 lri_opt%ncoeff = lri_opt%ncoeff + npgf(iset)
359 n = n + npgf(iset)
360 END DO
361 END DO
362 END DO
363 END IF
364
365 IF (iunit > 0) THEN
366 WRITE (iunit, '(/," POWELL| Accuracy",T69,ES12.5)') opt_state%rhoend
367 WRITE (iunit, '(" POWELL| Initial step size",T69,ES12.5)') opt_state%rhobeg
368 WRITE (iunit, '(" POWELL| Maximum number of evaluations",T71,I10)') &
369 opt_state%maxfun
370 WRITE (iunit, '(" POWELL| Total number of parameters",T71,I10)') &
371 opt_state%nvar
372 END IF
373
374 END SUBROUTINE init_optimization
375
376! **************************************************************************************************
377!> \brief read input for optimization
378!> \param lri_opt optimization environment
379!> \param lri_optbas_section ...
380!> \param opt_state state of the optimizer
381! **************************************************************************************************
382 SUBROUTINE get_optimization_parameter(lri_opt, lri_optbas_section, &
383 opt_state)
384
385 TYPE(lri_opt_type), POINTER :: lri_opt
386 TYPE(section_vals_type), POINTER :: lri_optbas_section
387 TYPE(opt_state_type) :: opt_state
388
389 INTEGER :: degree_freedom
390 TYPE(section_vals_type), POINTER :: constrain_exp_section
391
392 NULLIFY (constrain_exp_section)
393
394 ! *** parameter for POWELL optimizer
395 CALL section_vals_val_get(lri_optbas_section, "ACCURACY", &
396 r_val=opt_state%rhoend)
397 CALL section_vals_val_get(lri_optbas_section, "STEP_SIZE", &
398 r_val=opt_state%rhobeg)
399 CALL section_vals_val_get(lri_optbas_section, "MAX_FUN", &
400 i_val=opt_state%maxfun)
401
402 ! *** parameters which are optimized, i.e. exps or coeff or both
403 CALL section_vals_val_get(lri_optbas_section, "DEGREES_OF_FREEDOM", &
404 i_val=degree_freedom)
405
406 SELECT CASE (degree_freedom)
407 CASE (do_lri_opt_all)
408 lri_opt%opt_coeffs = .true.
409 lri_opt%opt_exps = .true.
410 CASE (do_lri_opt_coeff)
411 lri_opt%opt_coeffs = .true.
412 CASE (do_lri_opt_exps)
413 lri_opt%opt_exps = .true.
414 CASE DEFAULT
415 cpabort("No initialization available?????")
416 END SELECT
417
418 ! *** restraint
419 CALL section_vals_val_get(lri_optbas_section, "USE_CONDITION_NUMBER", &
420 l_val=lri_opt%use_condition_number)
421 CALL section_vals_val_get(lri_optbas_section, "CONDITION_WEIGHT", &
422 r_val=lri_opt%cond_weight)
423 CALL section_vals_val_get(lri_optbas_section, "GEOMETRIC_SEQUENCE", &
424 l_val=lri_opt%use_geometric_seq)
425
426 ! *** get constraint info
427 constrain_exp_section => section_vals_get_subs_vals(lri_optbas_section, &
428 "CONSTRAIN_EXPONENTS")
429 CALL section_vals_get(constrain_exp_section, explicit=lri_opt%use_constraints)
430
431 IF (lri_opt%use_constraints) THEN
432 CALL section_vals_val_get(constrain_exp_section, "SCALE", &
433 r_val=lri_opt%scale_exp)
434 CALL section_vals_val_get(constrain_exp_section, "FERMI_EXP", &
435 r_val=lri_opt%fermi_exp)
436 END IF
437
438 END SUBROUTINE get_optimization_parameter
439
440! **************************************************************************************************
441!> \brief update exponents after optimization step
442!> \param lri_env lri environment
443!> \param lri_opt optimization environment
444!> \param x optimization parameters
445!> \param zet_init initial values of the exponents
446!> \param nkind number of atomic kinds
447! **************************************************************************************************
448 SUBROUTINE update_exponents(lri_env, lri_opt, x, zet_init, nkind)
449
450 TYPE(lri_environment_type), POINTER :: lri_env
451 TYPE(lri_opt_type), POINTER :: lri_opt
452 REAL(kind=dp), DIMENSION(:), POINTER :: x, zet_init
453 INTEGER, INTENT(IN) :: nkind
454
455 INTEGER :: ikind, iset, ishell, n, nset, nvar_exp
456 INTEGER, DIMENSION(:), POINTER :: npgf, nshell
457 REAL(kind=dp) :: zet_max, zet_min
458 REAL(kind=dp), DIMENSION(:), POINTER :: zet, zet_trans
459 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc_orig
460 TYPE(gto_basis_set_type), POINTER :: fbas
461
462 NULLIFY (fbas, gcc_orig, npgf, nshell, zet_trans, zet)
463
464 ! nvar_exp: number of exponents that are variables
465 nvar_exp = SIZE(x) - lri_opt%ncoeff
466 ALLOCATE (zet_trans(nvar_exp))
467
468 ! *** update exponents
469 IF (lri_opt%opt_exps) THEN
470 IF (lri_opt%use_constraints) THEN
471 zet => x(1:nvar_exp)
472 CALL transfer_exp(lri_opt, zet, zet_init, zet_trans, nvar_exp)
473 ELSE
474 zet_trans(:) = x(1:nvar_exp)**2.0_dp
475 END IF
476 n = 0
477 DO ikind = 1, nkind
478 fbas => lri_env%ri_basis(ikind)%gto_basis_set
479 CALL get_gto_basis_set(gto_basis_set=fbas, npgf=npgf, nset=nset)
480 DO iset = 1, nset
481 IF (lri_opt%use_geometric_seq .AND. npgf(iset) > 2) THEN
482 zet_max = maxval(zet_trans(n + 1:n + 2))
483 zet_min = minval(zet_trans(n + 1:n + 2))
484 zet => fbas%zet(1:npgf(iset), iset)
485 CALL geometric_progression(zet, zet_max, zet_min, npgf(iset))
486 n = n + 2
487 ELSE
488 fbas%zet(1:npgf(iset), iset) = zet_trans(n + 1:n + npgf(iset))
489 n = n + npgf(iset)
490 END IF
491 END DO
492 END DO
493 END IF
494
495 ! *** update coefficients
496 IF (lri_opt%opt_coeffs) THEN
497 n = nvar_exp
498 DO ikind = 1, nkind
499 fbas => lri_env%ri_basis(ikind)%gto_basis_set
500 gcc_orig => lri_opt%ri_gcc_orig(ikind)%gcc_orig
501 CALL get_gto_basis_set(gto_basis_set=fbas, &
502 nshell=nshell, npgf=npgf, nset=nset)
503 DO iset = 1, nset
504 DO ishell = 1, nshell(iset)
505 gcc_orig(1:npgf(iset), ishell, iset) = x(n + 1:n + npgf(iset))
506 n = n + npgf(iset)
507 END DO
508 END DO
509 ! *** Gram Schmidt orthonormalization
510 CALL orthonormalize_gcc(gcc_orig, fbas, lri_opt)
511 END DO
512 END IF
513
514 DEALLOCATE (zet_trans)
515 END SUBROUTINE update_exponents
516
517! **************************************************************************************************
518!> \brief employ Fermi constraint, transfer exponents
519!> \param lri_opt optimization environment
520!> \param zet untransferred exponents
521!> \param zet_init initial value of the exponents
522!> \param zet_trans transferred exponents
523!> \param nvar number of optimized exponents
524! **************************************************************************************************
525 SUBROUTINE transfer_exp(lri_opt, zet, zet_init, zet_trans, nvar)
526
527 TYPE(lri_opt_type), POINTER :: lri_opt
528 REAL(kind=dp), DIMENSION(:), POINTER :: zet, zet_init, zet_trans
529 INTEGER, INTENT(IN) :: nvar
530
531 REAL(kind=dp) :: a
532 REAL(kind=dp), DIMENSION(:), POINTER :: zet_max, zet_min
533
534 ALLOCATE (zet_max(nvar), zet_min(nvar))
535
536 zet_min(:) = zet_init(:)*(1.0_dp - lri_opt%scale_exp)
537 zet_max(:) = zet_init(:)*(1.0_dp + lri_opt%scale_exp)
538
539 a = lri_opt%fermi_exp
540
541 zet_trans = zet_min + (zet_max - zet_min)/(1 + exp(-a*(zet - zet_init)))
542
543 DEALLOCATE (zet_max, zet_min)
544
545 END SUBROUTINE transfer_exp
546
547! **************************************************************************************************
548!> \brief complete geometric sequence
549!> \param zet all exponents of the set
550!> \param zet_max maximal exponent of the set
551!> \param zet_min minimal exponent of the set
552!> \param nexp number of exponents of the set
553! **************************************************************************************************
554 SUBROUTINE geometric_progression(zet, zet_max, zet_min, nexp)
555
556 REAL(kind=dp), DIMENSION(:), POINTER :: zet
557 REAL(kind=dp), INTENT(IN) :: zet_max, zet_min
558 INTEGER, INTENT(IN) :: nexp
559
560 INTEGER :: i, n
561 REAL(kind=dp) :: q
562
563 n = nexp - 1
564
565 q = (zet_min/zet_max)**(1._dp/real(n, dp))
566
567 DO i = 1, nexp
568 zet(i) = zet_max*q**(i - 1)
569 END DO
570
571 END SUBROUTINE geometric_progression
572
573! **************************************************************************************************
574!> \brief calculates the lri integrals and coefficients with the new exponents
575!> of the lri basis sets and calculates the objective function
576!> \param lri_env lri environment
577!> \param lri_density ...
578!> \param qs_env ...
579!> \param lri_opt optimization environment
580!> \param opt_state state of the optimizer
581!> \param pmatrix density matrix
582!> \param para_env ...
583!> \param nkind number of atomic kinds
584! **************************************************************************************************
585 SUBROUTINE calc_lri_integrals_get_objective(lri_env, lri_density, qs_env, &
586 lri_opt, opt_state, pmatrix, para_env, &
587 nkind)
588
589 TYPE(lri_environment_type), POINTER :: lri_env
590 TYPE(lri_density_type), POINTER :: lri_density
591 TYPE(qs_environment_type), POINTER :: qs_env
592 TYPE(lri_opt_type), POINTER :: lri_opt
593 TYPE(opt_state_type) :: opt_state
594 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmatrix
595 TYPE(mp_para_env_type), POINTER :: para_env
596 INTEGER, INTENT(IN) :: nkind
597
598 INTEGER :: ikind, nset
599 INTEGER, DIMENSION(:), POINTER :: npgf
600 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
601 TYPE(gto_basis_set_type), POINTER :: fbas
602
603 NULLIFY (fbas, npgf)
604
605 !*** build new transformation matrices sphi with new exponents
606 lri_env%store_integrals = .true.
607 DO ikind = 1, nkind
608 fbas => lri_env%ri_basis(ikind)%gto_basis_set
609 CALL get_gto_basis_set(gto_basis_set=fbas, npgf=npgf, nset=nset)
610 !build new sphi
611 fbas%gcc = lri_opt%ri_gcc_orig(ikind)%gcc_orig
612 CALL init_orb_basis_set(fbas)
613 END DO
614 CALL lri_basis_init(lri_env)
615 CALL calculate_lri_integrals(lri_env, qs_env)
616 CALL calculate_avec_lri(lri_env, lri_density, pmatrix, cell_to_index)
617 IF (lri_opt%use_condition_number) THEN
618 CALL get_condition_number_of_overlap(lri_env)
619 END IF
620 CALL calculate_objective(lri_env, lri_density, lri_opt, pmatrix, para_env, &
621 opt_state%f)
622
623 END SUBROUTINE calc_lri_integrals_get_objective
624
625! **************************************************************************************************
626!> \brief calculates the objective function defined as integral of the square
627!> of rhoexact - rhofit, i.e. integral[(rhoexact-rhofit)**2]
628!> rhoexact is the exact pair density and rhofit the lri pair density
629!> \param lri_env lri environment
630!> \param lri_density ...
631!> \param lri_opt optimization environment
632!> \param pmatrix density matrix
633!> \param para_env ...
634!> \param fobj objective function
635! **************************************************************************************************
636 SUBROUTINE calculate_objective(lri_env, lri_density, lri_opt, pmatrix, para_env, &
637 fobj)
638
639 TYPE(lri_environment_type), POINTER :: lri_env
640 TYPE(lri_density_type), POINTER :: lri_density
641 TYPE(lri_opt_type), POINTER :: lri_opt
642 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmatrix
643 TYPE(mp_para_env_type), POINTER :: para_env
644 REAL(kind=dp), INTENT(OUT) :: fobj
645
646 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_objective'
647
648 INTEGER :: handle, iac, iatom, ikind, ilist, isgfa, ispin, jatom, jkind, jneighbor, jsgfa, &
649 ksgfb, lsgfb, mepos, nba, nbb, nfa, nfb, nkind, nlist, nn, nneighbor, nspin, nthread
650 LOGICAL :: found, trans
651 REAL(kind=dp) :: obj_ab, rhoexact_sq, rhofit_sq, rhomix
652 REAL(kind=dp), DIMENSION(:, :), POINTER :: pbij
653 TYPE(dbcsr_type), POINTER :: pmat
654 TYPE(lri_int_rho_type), POINTER :: lriir
655 TYPE(lri_int_type), POINTER :: lrii
656 TYPE(lri_list_type), POINTER :: lri_rho
657 TYPE(lri_rhoab_type), POINTER :: lrho
658 TYPE(neighbor_list_iterator_p_type), &
659 DIMENSION(:), POINTER :: nl_iterator
660 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
661 POINTER :: soo_list
662
663 CALL timeset(routinen, handle)
664 NULLIFY (lrii, lriir, lri_rho, lrho, nl_iterator, pmat, soo_list)
665
666 IF (ASSOCIATED(lri_env%soo_list)) THEN
667 soo_list => lri_env%soo_list
668
669 nkind = lri_env%lri_ints%nkind
670 nspin = SIZE(pmatrix, 1)
671 cpassert(SIZE(pmatrix, 2) == 1)
672 nthread = 1
673!$ nthread = omp_get_max_threads()
674
675 fobj = 0._dp
676 lri_opt%rho_diff = 0._dp
677
678 DO ispin = 1, nspin
679
680 pmat => pmatrix(ispin, 1)%matrix
681 lri_rho => lri_density%lri_rhos(ispin)%lri_list
682
683 CALL neighbor_list_iterator_create(nl_iterator, soo_list, nthread=nthread)
684!$OMP PARALLEL DEFAULT(NONE)&
685!$OMP SHARED (nthread,nl_iterator,pmat,nkind,fobj,lri_env,lri_opt,lri_rho)&
686!$OMP PRIVATE (mepos,ikind,jkind,iatom,jatom,nlist,ilist,nneighbor,jneighbor,&
687!$OMP iac,lrii,lriir,lrho,nfa,nfb,nba,nbb,nn,rhoexact_sq,rhomix,rhofit_sq,&
688!$OMP obj_ab,pbij,trans,found,isgfa,jsgfa,ksgfb,lsgfb)
689
690 mepos = 0
691!$ mepos = omp_get_thread_num()
692
693 DO WHILE (neighbor_list_iterate(nl_iterator, mepos) == 0)
694 CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, iatom=iatom, &
695 jatom=jatom, nlist=nlist, ilist=ilist, nnode=nneighbor, inode=jneighbor)
696
697 iac = ikind + nkind*(jkind - 1)
698
699 IF (.NOT. ASSOCIATED(lri_env%lri_ints%lri_atom(iac)%lri_node)) cycle
700
701 lrii => lri_env%lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(jneighbor)
702 lriir => lri_env%lri_ints_rho%lri_atom(iac)%lri_node(ilist)%lri_int_rho(jneighbor)
703 lrho => lri_rho%lri_atom(iac)%lri_node(ilist)%lri_rhoab(jneighbor)
704 nfa = lrii%nfa
705 nfb = lrii%nfb
706 nba = lrii%nba
707 nbb = lrii%nbb
708 nn = nfa + nfb
709
710 rhoexact_sq = 0._dp
711 rhomix = 0._dp
712 rhofit_sq = 0._dp
713 obj_ab = 0._dp
714
715 NULLIFY (pbij)
716 IF (iatom <= jatom) THEN
717 CALL dbcsr_get_block_p(matrix=pmat, row=iatom, col=jatom, block=pbij, found=found)
718 trans = .false.
719 ELSE
720 CALL dbcsr_get_block_p(matrix=pmat, row=jatom, col=iatom, block=pbij, found=found)
721 trans = .true.
722 END IF
723 cpassert(found)
724
725 ! *** calculate integral of the square of exact density rhoexact_sq
726 IF (trans) THEN
727 DO isgfa = 1, nba
728 DO jsgfa = 1, nba
729 DO ksgfb = 1, nbb
730 DO lsgfb = 1, nbb
731 rhoexact_sq = rhoexact_sq + pbij(ksgfb, isgfa)*pbij(lsgfb, jsgfa) &
732 *lriir%soaabb(isgfa, jsgfa, ksgfb, lsgfb)
733 END DO
734 END DO
735 END DO
736 END DO
737 ELSE
738 DO isgfa = 1, nba
739 DO jsgfa = 1, nba
740 DO ksgfb = 1, nbb
741 DO lsgfb = 1, nbb
742 rhoexact_sq = rhoexact_sq + pbij(isgfa, ksgfb)*pbij(jsgfa, lsgfb) &
743 *lriir%soaabb(isgfa, jsgfa, ksgfb, lsgfb)
744 END DO
745 END DO
746 END DO
747 END DO
748 END IF
749
750 ! *** calculate integral of the square of the fitted density rhofit_sq
751 DO isgfa = 1, nfa
752 DO jsgfa = 1, nfa
753 rhofit_sq = rhofit_sq + lrho%avec(isgfa)*lrho%avec(jsgfa) &
754 *lri_env%bas_prop(ikind)%ri_ovlp(isgfa, jsgfa)
755 END DO
756 END DO
757 IF (iatom /= jatom) THEN
758 DO ksgfb = 1, nfb
759 DO lsgfb = 1, nfb
760 rhofit_sq = rhofit_sq + lrho%avec(nfa + ksgfb)*lrho%avec(nfa + lsgfb) &
761 *lri_env%bas_prop(jkind)%ri_ovlp(ksgfb, lsgfb)
762 END DO
763 END DO
764 DO isgfa = 1, nfa
765 DO ksgfb = 1, nfb
766 rhofit_sq = rhofit_sq + 2._dp*lrho%avec(isgfa)*lrho%avec(nfa + ksgfb) &
767 *lrii%sab(isgfa, ksgfb)
768 END DO
769 END DO
770 END IF
771
772 ! *** and integral of the product of exact and fitted density rhomix
773 IF (iatom == jatom) THEN
774 rhomix = sum(lrho%avec(1:nfa)*lrho%tvec(1:nfa))
775 ELSE
776 rhomix = sum(lrho%avec(1:nn)*lrho%tvec(1:nn))
777 END IF
778
779 ! *** calculate contribution to the objective function for pair ab
780 ! *** taking density matrix symmetry in account, double-count for off-diagonal blocks
781 IF (iatom == jatom) THEN
782 obj_ab = rhoexact_sq - 2._dp*rhomix + rhofit_sq
783 ELSE
784 obj_ab = 2.0_dp*(rhoexact_sq - 2._dp*rhomix + rhofit_sq)
785 END IF
786
787!$OMP CRITICAL(addfun)
788 IF (lri_opt%use_condition_number) THEN
789 fobj = fobj + obj_ab + lri_opt%cond_weight*log(lrii%cond_num)
790 lri_opt%rho_diff = lri_opt%rho_diff + obj_ab
791 ELSE
792 fobj = fobj + obj_ab
793 END IF
794!$OMP END CRITICAL(addfun)
795
796 END DO
797!$OMP END PARALLEL
798
799 CALL neighbor_list_iterator_release(nl_iterator)
800
801 END DO
802 CALL para_env%sum(fobj)
803
804 END IF
805
806 CALL timestop(handle)
807
808 END SUBROUTINE calculate_objective
809
810! **************************************************************************************************
811!> \brief get condition number of overlap matrix
812!> \param lri_env lri environment
813! **************************************************************************************************
814 SUBROUTINE get_condition_number_of_overlap(lri_env)
815
816 TYPE(lri_environment_type), POINTER :: lri_env
817
818 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_condition_number_of_overlap'
819
820 INTEGER :: handle, iac, iatom, ikind, ilist, info, &
821 jatom, jkind, jneighbor, lwork, mepos, &
822 nfa, nfb, nkind, nlist, nn, nneighbor, &
823 nthread
824 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: diag, off_diag, tau
825 REAL(kind=dp), DIMENSION(:), POINTER :: work
826 REAL(kind=dp), DIMENSION(:, :), POINTER :: smat
827 TYPE(lri_int_type), POINTER :: lrii
828 TYPE(neighbor_list_iterator_p_type), &
829 DIMENSION(:), POINTER :: nl_iterator
830 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
831 POINTER :: soo_list
832
833 CALL timeset(routinen, handle)
834 NULLIFY (lrii, nl_iterator, smat, soo_list)
835
836 soo_list => lri_env%soo_list
837
838 nkind = lri_env%lri_ints%nkind
839 nthread = 1
840!$ nthread = omp_get_max_threads()
841
842 CALL neighbor_list_iterator_create(nl_iterator, soo_list, nthread=nthread)
843!$OMP PARALLEL DEFAULT(NONE)&
844!$OMP SHARED (nthread,nl_iterator,nkind,lri_env)&
845!$OMP PRIVATE (mepos,ikind,jkind,iatom,jatom,nlist,ilist,nneighbor,jneighbor,&
846!$OMP diag,off_diag,smat,tau,work,iac,lrii,nfa,nfb,nn,info,lwork)
847
848 mepos = 0
849!$ mepos = omp_get_thread_num()
850
851 DO WHILE (neighbor_list_iterate(nl_iterator, mepos) == 0)
852 CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, iatom=iatom, &
853 jatom=jatom, nlist=nlist, ilist=ilist, nnode=nneighbor, inode=jneighbor)
854
855 iac = ikind + nkind*(jkind - 1)
856 IF (.NOT. ASSOCIATED(lri_env%lri_ints%lri_atom(iac)%lri_node)) cycle
857 lrii => lri_env%lri_ints%lri_atom(iac)%lri_node(ilist)%lri_int(jneighbor)
858
859 nfa = lrii%nfa
860 nfb = lrii%nfb
861 nn = nfa + nfb
862
863 ! build the overlap matrix
864 IF (iatom == jatom) THEN
865 ALLOCATE (smat(nfa, nfa))
866 ELSE
867 ALLOCATE (smat(nn, nn))
868 END IF
869 smat(1:nfa, 1:nfa) = lri_env%bas_prop(ikind)%ri_ovlp(1:nfa, 1:nfa)
870 IF (iatom /= jatom) THEN
871 nn = nfa + nfb
872 smat(1:nfa, nfa + 1:nn) = lrii%sab(1:nfa, 1:nfb)
873 smat(nfa + 1:nn, 1:nfa) = transpose(lrii%sab(1:nfa, 1:nfb))
874 smat(nfa + 1:nn, nfa + 1:nn) = lri_env%bas_prop(jkind)%ri_ovlp(1:nfb, 1:nfb)
875 END IF
876
877 IF (iatom == jatom) nn = nfa
878 ALLOCATE (diag(nn), off_diag(nn - 1), tau(nn - 1), work(1))
879 diag = 0.0_dp
880 off_diag = 0.0_dp
881 tau = 0.0_dp
882 work = 0.0_dp
883 lwork = -1
884 ! get lwork
885 CALL dsytrd('U', nn, smat, nn, diag, off_diag, tau, work, lwork, info)
886 lwork = int(work(1))
887 CALL reallocate(work, 1, lwork)
888 ! get the eigenvalues
889 CALL dsytrd('U', nn, smat, nn, diag, off_diag, tau, work, lwork, info)
890 CALL dsterf(nn, diag, off_diag, info)
891
892 lrii%cond_num = maxval(abs(diag))/minval(abs(diag))
893
894 DEALLOCATE (diag, off_diag, smat, tau, work)
895 END DO
896!$OMP END PARALLEL
897
898 CALL neighbor_list_iterator_release(nl_iterator)
899
900 CALL timestop(handle)
901
902 END SUBROUTINE get_condition_number_of_overlap
903
904! **************************************************************************************************
905!> \brief print recent information on optimization
906!> \param opt_state state of the optimizer
907!> \param lri_opt optimization environment
908!> \param iunit ...
909! **************************************************************************************************
910 SUBROUTINE print_optimization_update(opt_state, lri_opt, iunit)
911
912 TYPE(opt_state_type) :: opt_state
913 TYPE(lri_opt_type), POINTER :: lri_opt
914 INTEGER, INTENT(IN) :: iunit
915
916 INTEGER :: n10
917
918 n10 = max(opt_state%maxfun/100, 1)
919
920 IF (opt_state%nf == 2 .AND. opt_state%state == 2 .AND. iunit > 0) THEN
921 WRITE (iunit, '(/," POWELL| Initial value of function",T61,F20.10)') opt_state%f
922 END IF
923 IF (mod(opt_state%nf, n10) == 0 .AND. opt_state%nf > 1 .AND. iunit > 0) THEN
924 WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') &
925 int(real(opt_state%nf, dp)/real(opt_state%maxfun, dp)*100._dp), opt_state%fopt
926 END IF
927 IF (lri_opt%use_condition_number) THEN
928 IF (mod(opt_state%nf, n10) == 0 .AND. opt_state%nf > 1 .AND. iunit > 0) THEN
929 WRITE (iunit, '(" POWELL| Recent value of function without condition nr.",T61,F20.10)') &
930 lri_opt%rho_diff
931 END IF
932 END IF
933
934 END SUBROUTINE print_optimization_update
935
936! **************************************************************************************************
937!> \brief write optimized LRI basis set to file
938!> \param lri_env ...
939!> \param dft_section ...
940!> \param nkind ...
941!> \param lri_opt ...
942!> \param atomic_kind_set ...
943! **************************************************************************************************
944 SUBROUTINE write_optimized_lri_basis(lri_env, dft_section, nkind, lri_opt, &
945 atomic_kind_set)
946
947 TYPE(lri_environment_type), POINTER :: lri_env
948 TYPE(section_vals_type), POINTER :: dft_section
949 INTEGER, INTENT(IN) :: nkind
950 TYPE(lri_opt_type), POINTER :: lri_opt
951 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
952
953 CHARACTER(LEN=default_path_length) :: filename
954 INTEGER :: cc_l, ikind, ipgf, iset, ishell, nset, &
955 output_file
956 INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nshell
957 INTEGER, DIMENSION(:, :), POINTER :: l
958 REAL(kind=dp), DIMENSION(:, :), POINTER :: zet
959 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: gcc_orig
960 TYPE(cp_logger_type), POINTER :: logger
961 TYPE(gto_basis_set_type), POINTER :: fbas
962 TYPE(section_vals_type), POINTER :: print_key
963
964 NULLIFY (fbas, gcc_orig, l, lmax, lmin, logger, npgf, nshell, print_key, zet)
965
966 !*** do the printing
967 print_key => section_vals_get_subs_vals(dft_section, &
968 "PRINT%OPTIMIZE_LRI_BASIS")
969 logger => cp_get_default_logger()
970 IF (btest(cp_print_key_should_output(logger%iter_info, &
971 dft_section, "PRINT%OPTIMIZE_LRI_BASIS"), &
972 cp_p_file)) THEN
973 output_file = cp_print_key_unit_nr(logger, dft_section, &
974 "PRINT%OPTIMIZE_LRI_BASIS", &
975 extension=".opt", &
976 file_status="REPLACE", &
977 file_action="WRITE", &
978 file_form="FORMATTED")
979
980 IF (output_file > 0) THEN
981
982 filename = cp_print_key_generate_filename(logger, &
983 print_key, extension=".opt", &
984 my_local=.true.)
985
986 DO ikind = 1, nkind
987 fbas => lri_env%ri_basis(ikind)%gto_basis_set
988 gcc_orig => lri_opt%ri_gcc_orig(ikind)%gcc_orig
989 CALL get_gto_basis_set(gto_basis_set=fbas, &
990 l=l, lmax=lmax, lmin=lmin, &
991 npgf=npgf, nshell=nshell, &
992 nset=nset, zet=zet)
993 WRITE (output_file, '(T1,A2,T5,A)') trim(atomic_kind_set(ikind)%name), &
994 trim(fbas%name)
995 WRITE (output_file, '(T1,I4)') nset
996 DO iset = 1, nset
997 WRITE (output_file, '(4(1X,I0))', advance='no') 2, lmin(iset), &
998 lmax(iset), npgf(iset)
999 cc_l = 1
1000 DO ishell = 1, nshell(iset)
1001 IF (ishell /= nshell(iset)) THEN
1002 IF (l(ishell, iset) == l(ishell + 1, iset)) THEN
1003 cc_l = cc_l + 1
1004 ELSE
1005 WRITE (output_file, '(1X,I0)', advance='no') cc_l
1006 cc_l = 1
1007 END IF
1008 ELSE
1009 WRITE (output_file, '(1X,I0)') cc_l
1010 END IF
1011 END DO
1012 DO ipgf = 1, npgf(iset)
1013 WRITE (output_file, '(F18.12)', advance='no') zet(ipgf, iset)
1014 DO ishell = 1, nshell(iset)
1015 IF (ishell == nshell(iset)) THEN
1016 WRITE (output_file, '(T5,F18.12)') gcc_orig(ipgf, ishell, iset)
1017 ELSE
1018 WRITE (output_file, '(T5,F18.12)', advance='no') gcc_orig(ipgf, ishell, iset)
1019 END IF
1020 END DO
1021 END DO
1022 END DO
1023 END DO
1024
1025 END IF
1026
1027 CALL cp_print_key_finished_output(output_file, logger, dft_section, &
1028 "PRINT%OPTIMIZE_LRI_BASIS")
1029 END IF
1030
1031 END SUBROUTINE write_optimized_lri_basis
1032
1033END MODULE lri_optimize_ri_basis
memory_utilities::reallocate
Definition memory_utilities.F:27
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:624
basis_set_types::init_orb_basis_set
subroutine, public init_orb_basis_set(gto_basis_set)
Initialise a Gaussian-type orbital (GTO) basis set data set.
Definition basis_set_types.F:1082
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
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:853
cp_output_handling::cp_print_key_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition cp_output_handling.F:754
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:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
generic_os_integrals
Calculation of contracted, spherical Gaussian integrals using the (OS) integral scheme....
Definition generic_os_integrals.F:18
generic_os_integrals::int_overlap_aabb_os
subroutine, public int_overlap_aabb_os(saabb, oba, obb, rab, debug, dmax)
calculate overlap integrals (aa,bb)
Definition generic_os_integrals.F:824
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_lri_opt_coeff
integer, parameter, public do_lri_opt_coeff
Definition input_constants.F:1130
input_constants::do_lri_opt_all
integer, parameter, public do_lri_opt_all
Definition input_constants.F:1130
input_constants::do_lri_opt_exps
integer, parameter, public do_lri_opt_exps
Definition input_constants.F:1130
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_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:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
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:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition lri_environment_init.F:15
lri_environment_init::lri_basis_init
subroutine, public lri_basis_init(lri_env)
initializes the lri basis: calculates the norm, self-overlap and integral of the ri basis
Definition lri_environment_init.F:338
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::calculate_lri_integrals
subroutine, public calculate_lri_integrals(lri_env, qs_env)
calculates integrals needed for the LRI density fitting, integrals are calculated once,...
Definition lri_environment_methods.F:127
lri_environment_methods::calculate_avec_lri
subroutine, public calculate_avec_lri(lri_env, lri_density, pmatrix, cell_to_index, response_density)
performs the fitting of the density; solves the linear system of equations; yield the expansion coeff...
Definition lri_environment_methods.F:599
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_environment_types::allocate_lri_ints_rho
subroutine, public allocate_lri_ints_rho(lri_env, lri_ints_rho, nkind)
allocate lri_ints_rho, storing integral for the exact density
Definition lri_environment_types.F:788
lri_environment_types::deallocate_lri_ints_rho
subroutine, public deallocate_lri_ints_rho(lri_ints_rho)
deallocates the given lri_ints_rho
Definition lri_environment_types.F:1239
lri_optimize_ri_basis_types
sets the environment for optimization of exponents and contraction coefficients of the lri auxiliary ...
Definition lri_optimize_ri_basis_types.F:16
lri_optimize_ri_basis_types::orthonormalize_gcc
subroutine, public orthonormalize_gcc(gcc, gto_basis_set, lri_opt)
orthonormalize contraction coefficients using Gram-Schmidt
Definition lri_optimize_ri_basis_types.F:203
lri_optimize_ri_basis_types::create_lri_opt
subroutine, public create_lri_opt(lri_opt)
creates lri_opt
Definition lri_optimize_ri_basis_types.F:77
lri_optimize_ri_basis_types::deallocate_lri_opt
subroutine, public deallocate_lri_opt(lri_opt)
deallocates lri_opt
Definition lri_optimize_ri_basis_types.F:103
lri_optimize_ri_basis_types::get_original_gcc
subroutine, public get_original_gcc(gcc_orig, gto_basis_set, lri_opt)
primitive Cartesian Gaussian functions are normalized. The normalization factor is included in the Ga...
Definition lri_optimize_ri_basis_types.F:140
lri_optimize_ri_basis
Optimizes exponents and contraction coefficients of the lri auxiliary basis sets using the UOBYQA min...
Definition lri_optimize_ri_basis.F:16
lri_optimize_ri_basis::get_condition_number_of_overlap
subroutine, public get_condition_number_of_overlap(lri_env)
get condition number of overlap matrix
Definition lri_optimize_ri_basis.F:815
lri_optimize_ri_basis::optimize_lri_basis
subroutine, public optimize_lri_basis(qs_env)
optimizes the lri basis set
Definition lri_optimize_ri_basis.F:99
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
powell
Definition powell.F:9
powell::powell_optimize
subroutine, public powell_optimize(n, x, optstate)
...
Definition powell.F:55
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1055
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:549
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
lri_environment_types::lri_int_rho_type
Definition lri_environment_types.F:155
lri_environment_types::lri_int_type
Definition lri_environment_types.F:92
lri_environment_types::lri_list_type
Definition lri_environment_types.F:174
lri_environment_types::lri_rhoab_type
Definition lri_environment_types.F:59
lri_optimize_ri_basis_types::lri_opt_type
Definition lri_optimize_ri_basis_types.F:47
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
powell::opt_state_type
Definition powell.F:18
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62