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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 2000-2024 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 ! **************************************************************************************************
16 MODULE 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_log_handling, ONLY: cp_get_default_logger,&
24  cp_logger_type
25  USE cp_output_handling, ONLY: cp_p_file,&
26  cp_print_key_finished_output,&
27  cp_print_key_generate_filename,&
28  cp_print_key_should_output,&
29  cp_print_key_unit_nr
30  USE dbcsr_api, ONLY: dbcsr_get_block_p,&
31  dbcsr_p_type,&
32  dbcsr_type
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 
92 CONTAINS
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 
1033 END MODULE lri_optimize_ri_basis
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::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:1057
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)
...
Definition: basis_set_types.F:615
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
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::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:704
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_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:1108
input_constants::do_lri_opt_all
integer, parameter, public do_lri_opt_all
Definition: input_constants.F:1108
input_constants::do_lri_opt_exps
integer, parameter, public do_lri_opt_exps
Definition: input_constants.F:1108
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:724
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:697
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
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:786
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:1237
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
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, 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, rhs)
Set the QUICKSTEP environment.
Definition: qs_environment_types.F:1035
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
powell::opt_state_type
Definition: powell.F:18