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qs_scf_output.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
8MODULE qs_scf_output
9 USE admm_types, ONLY: admm_type
10 USE admm_utils, ONLY: admm_correct_for_eigenvalues,&
11 admm_uncorrect_for_eigenvalues
12 USE cp_blacs_env, ONLY: cp_blacs_env_type
13 USE cp_control_types, ONLY: dft_control_type
14 USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
15 dbcsr_type
16 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
17 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
18 cp_fm_struct_release,&
19 cp_fm_struct_type
20 USE cp_fm_types, ONLY: cp_fm_init_random,&
21 cp_fm_type
22 USE cp_log_handling, ONLY: cp_get_default_logger,&
23 cp_logger_type
24 USE cp_output_handling, ONLY: cp_p_file,&
25 cp_print_key_finished_output,&
26 cp_print_key_should_output,&
27 cp_print_key_unit_nr
28 USE cp_units, ONLY: cp_unit_from_cp2k
29 USE input_constants, ONLY: &
30 becke_cutoff_element, becke_cutoff_global, cdft_alpha_constraint, cdft_beta_constraint, &
31 cdft_charge_constraint, cdft_magnetization_constraint, ot_precond_full_all, &
32 outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_bisect, &
33 outer_scf_optimizer_broyden, outer_scf_optimizer_diis, outer_scf_optimizer_newton, &
34 outer_scf_optimizer_newton_ls, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
35 radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
36 shape_function_density, shape_function_gaussian
37 USE input_section_types, ONLY: section_get_ivals,&
38 section_vals_get_subs_vals,&
39 section_vals_type,&
40 section_vals_val_get
41 USE kahan_sum, ONLY: accurate_sum
42 USE kinds, ONLY: default_string_length,&
43 dp
44 USE kpoint_types, ONLY: kpoint_type
45 USE machine, ONLY: m_flush
46 USE message_passing, ONLY: mp_para_env_type
47 USE particle_types, ONLY: particle_type
48 USE physcon, ONLY: evolt,&
49 kcalmol
50 USE preconditioner_types, ONLY: preconditioner_type
51 USE ps_implicit_types, ONLY: mixed_bc,&
52 mixed_periodic_bc,&
53 neumann_bc,&
54 periodic_bc
55 USE pw_env_types, ONLY: pw_env_type
56 USE pw_poisson_types, ONLY: pw_poisson_implicit
57 USE qmmm_image_charge, ONLY: print_image_coefficients
58 USE qs_cdft_opt_types, ONLY: cdft_opt_type_write
59 USE qs_cdft_types, ONLY: cdft_control_type
60 USE qs_charges_types, ONLY: qs_charges_type
61 USE qs_energy_types, ONLY: qs_energy_type
62 USE qs_environment_types, ONLY: get_qs_env,&
63 qs_environment_type
64 USE qs_kind_types, ONLY: qs_kind_type
65 USE qs_mo_io, ONLY: write_mo_set_to_output_unit
66 USE qs_mo_methods, ONLY: calculate_magnitude,&
67 calculate_orthonormality,&
68 calculate_subspace_eigenvalues
69 USE qs_mo_occupation, ONLY: set_mo_occupation
70 USE qs_mo_types, ONLY: allocate_mo_set,&
71 deallocate_mo_set,&
72 get_mo_set,&
73 init_mo_set,&
74 mo_set_type
75 USE qs_ot_eigensolver, ONLY: ot_eigensolver
76 USE qs_rho_types, ONLY: qs_rho_get,&
77 qs_rho_type
78 USE qs_sccs, ONLY: print_sccs_results
79 USE qs_scf_types, ONLY: ot_method_nr,&
80 qs_scf_env_type,&
81 special_diag_method_nr
82 USE scf_control_types, ONLY: scf_control_type
83#include "./base/base_uses.f90"
84
85 IMPLICIT NONE
86
87 PRIVATE
88
89 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_output'
90
91 PUBLIC :: qs_scf_loop_info, &
92 qs_scf_print_summary, &
93 qs_scf_loop_print, &
94 qs_scf_outer_loop_info, &
95 qs_scf_initial_info, &
96 qs_scf_write_mos, &
97 qs_scf_cdft_info, &
98 qs_scf_cdft_initial_info, &
99 qs_scf_cdft_constraint_info
100
101CONTAINS
102
103! **************************************************************************************************
104!> \brief writes a summary of information after scf
105!> \param output_unit ...
106!> \param qs_env ...
107! **************************************************************************************************
108 SUBROUTINE qs_scf_print_summary(output_unit, qs_env)
109 INTEGER, INTENT(IN) :: output_unit
110 TYPE(qs_environment_type), POINTER :: qs_env
111
112 INTEGER :: nelectron_total
113 LOGICAL :: gapw, gapw_xc, qmmm
114 TYPE(dft_control_type), POINTER :: dft_control
115 TYPE(qs_charges_type), POINTER :: qs_charges
116 TYPE(qs_energy_type), POINTER :: energy
117 TYPE(qs_rho_type), POINTER :: rho
118 TYPE(qs_scf_env_type), POINTER :: scf_env
119
120 NULLIFY (rho, energy, dft_control, scf_env, qs_charges)
121 CALL get_qs_env(qs_env=qs_env, rho=rho, energy=energy, dft_control=dft_control, &
122 scf_env=scf_env, qs_charges=qs_charges)
123
124 gapw = dft_control%qs_control%gapw
125 gapw_xc = dft_control%qs_control%gapw_xc
126 qmmm = qs_env%qmmm
127 nelectron_total = scf_env%nelectron
128
129 CALL qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
130 dft_control, qmmm, qs_env, gapw, gapw_xc)
131
132 END SUBROUTINE qs_scf_print_summary
133
134! **************************************************************************************************
135!> \brief writes basic information at the beginning of an scf run
136!> \param output_unit ...
137!> \param mos ...
138!> \param dft_control ...
139!> \param ndep ...
140! **************************************************************************************************
141 SUBROUTINE qs_scf_initial_info(output_unit, mos, dft_control, ndep)
142 INTEGER :: output_unit
143 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
144 TYPE(dft_control_type), POINTER :: dft_control
145 INTEGER, INTENT(IN) :: ndep
146
147 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_initial_info'
148
149 INTEGER :: handle, homo, ispin, nao, &
150 nelectron_spin, nmo
151
152 CALL timeset(routinen, handle)
153
154 IF (output_unit > 0) THEN
155 DO ispin = 1, dft_control%nspins
156 CALL get_mo_set(mo_set=mos(ispin), &
157 homo=homo, &
158 nelectron=nelectron_spin, &
159 nao=nao, &
160 nmo=nmo)
161 IF (dft_control%nspins > 1) THEN
162 WRITE (unit=output_unit, fmt="(/,T2,A,I2)") "Spin", ispin
163 END IF
164 WRITE (unit=output_unit, fmt="(/,(T2,A,T71,I10))") &
165 "Number of electrons:", nelectron_spin, &
166 "Number of occupied orbitals:", homo, &
167 "Number of molecular orbitals:", nmo
168 END DO
169 WRITE (unit=output_unit, fmt="(/,(T2,A,T71,I10))") &
170 "Number of orbital functions:", nao, &
171 "Number of independent orbital functions:", nao - ndep
172 END IF
173
174 CALL timestop(handle)
175
176 END SUBROUTINE qs_scf_initial_info
177
178! **************************************************************************************************
179!> \brief Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit
180!> \param qs_env ...
181!> \param scf_env ...
182!> \param final_mos ...
183!> \par History
184!> - Revise MO printout to enable eigenvalues with OT (05.05.2021, MK)
185! **************************************************************************************************
186 SUBROUTINE qs_scf_write_mos(qs_env, scf_env, final_mos)
187 TYPE(qs_environment_type), POINTER :: qs_env
188 TYPE(qs_scf_env_type), POINTER :: scf_env
189 LOGICAL, INTENT(IN) :: final_mos
190
191 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_write_mos'
192
193 CHARACTER(LEN=2) :: solver_method
194 CHARACTER(LEN=3*default_string_length) :: message
195 CHARACTER(LEN=5) :: spin
196 CHARACTER(LEN=default_string_length), &
197 DIMENSION(:), POINTER :: tmpstringlist
198 INTEGER :: handle, homo, ikp, ispin, iw, kpoint, &
199 nao, nelectron, nkp, nmo, nspin, numo
200 INTEGER, DIMENSION(2) :: nmos_occ
201 INTEGER, DIMENSION(:), POINTER :: mo_index_range
202 LOGICAL :: do_kpoints, do_printout, print_eigvals, &
203 print_eigvecs, print_mo_info, &
204 print_occup, print_occup_stats
205 REAL(kind=dp) :: flexible_electron_count, maxocc, n_el_f, &
206 occup_stats_occ_threshold
207 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, umo_eigenvalues
208 TYPE(admm_type), POINTER :: admm_env
209 TYPE(cp_blacs_env_type), POINTER :: blacs_env
210 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
211 TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
212 TYPE(cp_logger_type), POINTER :: logger
213 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks, s
214 TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s
215 TYPE(dft_control_type), POINTER :: dft_control
216 TYPE(kpoint_type), POINTER :: kpoints
217 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
218 TYPE(mo_set_type), POINTER :: mo_set, umo_set
219 TYPE(mp_para_env_type), POINTER :: para_env
220 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
221 TYPE(preconditioner_type), POINTER :: local_preconditioner
222 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
223 TYPE(scf_control_type), POINTER :: scf_control
224 TYPE(section_vals_type), POINTER :: dft_section, input
225
226 CALL timeset(routinen, handle)
227
228 cpassert(ASSOCIATED(qs_env))
229
230 ! Retrieve the required information for the requested print output
231 CALL get_qs_env(qs_env, &
232 blacs_env=blacs_env, &
233 dft_control=dft_control, &
234 do_kpoints=do_kpoints, &
235 input=input, &
236 qs_kind_set=qs_kind_set, &
237 para_env=para_env, &
238 particle_set=particle_set, &
239 scf_control=scf_control)
240
241 ! Quick return, if no printout of MO information is requested
242 dft_section => section_vals_get_subs_vals(input, "DFT")
243 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
244 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
245 CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
246 CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS_STATS", c_vals=tmpstringlist)
247
248 print_occup_stats = .false.
249 occup_stats_occ_threshold = 1e-6_dp
250 IF (SIZE(tmpstringlist) > 0) THEN ! the lone_keyword_c_vals doesn't work as advertised, handle it manually
251 print_occup_stats = .true.
252 IF (len_trim(tmpstringlist(1)) > 0) &
253 READ (tmpstringlist(1), *) print_occup_stats
254 END IF
255 IF (SIZE(tmpstringlist) > 1) &
256 READ (tmpstringlist(2), *) occup_stats_occ_threshold
257
258 logger => cp_get_default_logger()
259 print_mo_info = (cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO") /= 0)
260
261 IF ((.NOT. print_mo_info) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup .OR. print_occup_stats))) THEN
262 CALL timestop(handle)
263 RETURN
264 END IF
265
266 NULLIFY (fm_struct_tmp)
267 NULLIFY (mo_coeff)
268 NULLIFY (mo_eigenvalues)
269 NULLIFY (mo_set)
270 NULLIFY (umo_coeff)
271 NULLIFY (umo_eigenvalues)
272 NULLIFY (umo_set)
273
274 do_printout = .true.
275 nspin = dft_control%nspins
276 nmos_occ = 0
277
278 ! Check, if we have k points
279 IF (do_kpoints) THEN
280 CALL get_qs_env(qs_env, kpoints=kpoints)
281 nkp = SIZE(kpoints%kp_env)
282 ELSE
283 CALL get_qs_env(qs_env, matrix_ks=ks, matrix_s=s)
284 cpassert(ASSOCIATED(ks))
285 cpassert(ASSOCIATED(s))
286 nkp = 1
287 END IF
288
289 kp_loop: DO ikp = 1, nkp
290
291 IF (do_kpoints) THEN
292 mos => kpoints%kp_env(ikp)%kpoint_env%mos(1, :)
293 kpoint = ikp
294 ELSE
295 CALL get_qs_env(qs_env, matrix_ks=ks, mos=mos)
296 kpoint = 0 ! Gamma point only
297 END IF
298 cpassert(ASSOCIATED(mos))
299
300 ! Prepare MO information for printout
301 DO ispin = 1, nspin
302
303 ! Calculate MO eigenvalues and eigenvector when OT is used
304 IF (scf_env%method == ot_method_nr) THEN
305
306 solver_method = "OT"
307
308 IF (do_kpoints) THEN
309 cpabort("The OT method is not implemented for k points")
310 END IF
311
312 IF (final_mos) THEN
313
314 matrix_ks => ks(ispin)%matrix
315 matrix_s => s(1)%matrix
316
317 ! With ADMM, we have to modify the Kohn-Sham matrix
318 IF (dft_control%do_admm) THEN
319 CALL get_qs_env(qs_env, admm_env=admm_env)
320 CALL admm_correct_for_eigenvalues(ispin, admm_env, matrix_ks)
321 END IF
322
323 mo_set => mos(ispin)
324 CALL get_mo_set(mo_set=mo_set, &
325 mo_coeff=mo_coeff, &
326 eigenvalues=mo_eigenvalues, &
327 homo=homo, &
328 maxocc=maxocc, &
329 nelectron=nelectron, &
330 n_el_f=n_el_f, &
331 nao=nao, &
332 nmo=nmo, &
333 flexible_electron_count=flexible_electron_count)
334
335 ! Retrieve the index of the last MO for which a printout is requested
336 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
337 cpassert(ASSOCIATED(mo_index_range))
338 IF (mo_index_range(2) == -1) THEN
339 numo = nao - homo
340 ELSE
341 numo = min(mo_index_range(2) - homo, nao - homo)
342 END IF
343
344 ! Calculate the unoccupied MO set (umo_set) with OT if needed
345 IF (numo > 0) THEN
346
347 ! Create temporary virtual MO set for printout
348 CALL cp_fm_struct_create(fm_struct_tmp, &
349 context=blacs_env, &
350 para_env=para_env, &
351 nrow_global=nao, &
352 ncol_global=numo)
353 ALLOCATE (umo_set)
354 CALL allocate_mo_set(mo_set=umo_set, &
355 nao=nao, &
356 nmo=numo, &
357 nelectron=0, &
358 n_el_f=n_el_f, &
359 maxocc=maxocc, &
360 flexible_electron_count=flexible_electron_count)
361 CALL init_mo_set(mo_set=umo_set, &
362 fm_struct=fm_struct_tmp, &
363 name="Temporary MO set (unoccupied MOs only) for printout")
364 CALL cp_fm_struct_release(fm_struct_tmp)
365 CALL get_mo_set(mo_set=umo_set, &
366 mo_coeff=umo_coeff, &
367 eigenvalues=umo_eigenvalues)
368
369 ! Prepare printout of the additional unoccupied MOs when OT is being employed
370 CALL cp_fm_init_random(umo_coeff)
371
372 ! The FULL_ALL preconditioner makes not much sense for the unoccupied orbitals
373 NULLIFY (local_preconditioner)
374 IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
375 local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
376 IF (local_preconditioner%in_use == ot_precond_full_all) THEN
377 NULLIFY (local_preconditioner)
378 END IF
379 END IF
380
381 ! Calculate the MO information for the request MO index range
382 CALL ot_eigensolver(matrix_h=matrix_ks, &
383 matrix_s=matrix_s, &
384 matrix_c_fm=umo_coeff, &
385 matrix_orthogonal_space_fm=mo_coeff, &
386 eps_gradient=scf_control%eps_lumos, &
387 preconditioner=local_preconditioner, &
388 iter_max=scf_control%max_iter_lumos, &
389 size_ortho_space=nmo)
390
391 CALL calculate_subspace_eigenvalues(orbitals=umo_coeff, &
392 ks_matrix=matrix_ks, &
393 evals_arg=umo_eigenvalues, &
394 do_rotation=.true.)
395 CALL set_mo_occupation(mo_set=umo_set)
396
397 ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
398 IF (dft_control%do_admm) THEN
399 CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
400 END IF
401
402 END IF ! numo > 0
403
404 ELSE
405
406 message = "The MO information is only calculated after SCF convergence "// &
407 "is achieved when the orbital transformation (OT) method is used"
408 cpwarn(trim(message))
409 do_printout = .false.
410 EXIT kp_loop
411
412 END IF ! final MOs
413
414 ELSE
415
416 solver_method = "TD"
417 mo_set => mos(ispin)
418 NULLIFY (umo_set)
419
420 END IF ! OT is used
421
422 ! Print MO information
423 IF (nspin > 1) THEN
424 SELECT CASE (ispin)
425 CASE (1)
426 spin = "ALPHA"
427 CASE (2)
428 spin = "BETA"
429 CASE DEFAULT
430 cpabort("Invalid spin")
431 END SELECT
432 IF (ASSOCIATED(umo_set)) THEN
433 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
434 final_mos=final_mos, spin=trim(spin), solver_method=solver_method, &
435 umo_set=umo_set)
436 ELSE
437 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
438 final_mos=final_mos, spin=trim(spin), solver_method=solver_method)
439 END IF
440 ELSE
441 IF (ASSOCIATED(umo_set)) THEN
442 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
443 final_mos=final_mos, solver_method=solver_method, &
444 umo_set=umo_set)
445 ELSE
446 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
447 final_mos=final_mos, solver_method=solver_method)
448 END IF
449 END IF
450
451 nmos_occ(ispin) = max(nmos_occ(ispin), count(mo_set%occupation_numbers > occup_stats_occ_threshold))
452
453 ! Deallocate temporary objects needed for OT
454 IF (scf_env%method == ot_method_nr) THEN
455 IF (ASSOCIATED(umo_set)) THEN
456 CALL deallocate_mo_set(umo_set)
457 DEALLOCATE (umo_set)
458 END IF
459 NULLIFY (matrix_ks)
460 NULLIFY (matrix_s)
461 END IF
462 NULLIFY (mo_set)
463
464 END DO ! ispin
465
466 END DO kp_loop
467
468 IF (do_printout .AND. print_mo_info .AND. print_occup_stats) THEN
469 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
470 ignore_should_output=print_mo_info, &
471 extension=".MOLog")
472 IF (iw > 0) THEN
473 IF (SIZE(mos) > 1) THEN
474 WRITE (unit=iw, fmt="(A,I4)") " MO| Total occupied (ALPHA):", nmos_occ(1)
475 WRITE (unit=iw, fmt="(A,I4)") " MO| Total occupied (BETA): ", nmos_occ(2)
476 ELSE
477 WRITE (unit=iw, fmt="(A,I4)") " MO| Total occupied: ", nmos_occ(1)
478 END IF
479 WRITE (unit=iw, fmt="(A)") ""
480 END IF
481 CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
482 ignore_should_output=print_mo_info)
483 END IF
484
485 CALL timestop(handle)
486
487 END SUBROUTINE qs_scf_write_mos
488
489! **************************************************************************************************
490!> \brief writes basic information obtained in a scf outer loop step
491!> \param output_unit ...
492!> \param scf_control ...
493!> \param scf_env ...
494!> \param energy ...
495!> \param total_steps ...
496!> \param should_stop ...
497!> \param outer_loop_converged ...
498! **************************************************************************************************
499 SUBROUTINE qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
500 energy, total_steps, should_stop, outer_loop_converged)
501 INTEGER :: output_unit
502 TYPE(scf_control_type), POINTER :: scf_control
503 TYPE(qs_scf_env_type), POINTER :: scf_env
504 TYPE(qs_energy_type), POINTER :: energy
505 INTEGER :: total_steps
506 LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged
507
508 REAL(kind=dp) :: outer_loop_eps
509
510 outer_loop_eps = sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
511 IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
512 "outer SCF iter = ", scf_env%outer_scf%iter_count, &
513 " RMS gradient = ", outer_loop_eps, " energy =", energy%total
514
515 IF (outer_loop_converged) THEN
516 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
517 "outer SCF loop converged in", scf_env%outer_scf%iter_count, &
518 " iterations or ", total_steps, " steps"
519 ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
520 .OR. should_stop) THEN
521 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
522 "outer SCF loop FAILED to converge after ", &
523 scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
524 END IF
525
526 END SUBROUTINE qs_scf_outer_loop_info
527
528! **************************************************************************************************
529!> \brief writes basic information obtained in a scf step
530!> \param scf_env ...
531!> \param output_unit ...
532!> \param just_energy ...
533!> \param t1 ...
534!> \param t2 ...
535!> \param energy ...
536! **************************************************************************************************
537 SUBROUTINE qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
538
539 TYPE(qs_scf_env_type), POINTER :: scf_env
540 INTEGER :: output_unit
541 LOGICAL :: just_energy
542 REAL(kind=dp) :: t1, t2
543 TYPE(qs_energy_type), POINTER :: energy
544
545 IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
546 IF (just_energy) THEN
547 WRITE (unit=output_unit, &
548 fmt="(T2,A,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
549 " -", trim(scf_env%iter_method), scf_env%iter_param, t2 - t1, energy%total
550 ELSE
551 IF ((abs(scf_env%iter_delta) < 1.0e-8_dp) .OR. &
552 (abs(scf_env%iter_delta) >= 1.0e5_dp)) THEN
553 WRITE (unit=output_unit, &
554 fmt="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
555 scf_env%iter_count, trim(scf_env%iter_method), scf_env%iter_param, &
556 t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
557 ELSE
558 WRITE (unit=output_unit, &
559 fmt="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
560 scf_env%iter_count, trim(scf_env%iter_method), scf_env%iter_param, &
561 t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
562 END IF
563 END IF
564 END IF
565
566 END SUBROUTINE qs_scf_loop_info
567
568! **************************************************************************************************
569!> \brief writes rather detailed summary of densities and energies
570!> after the SCF
571!> \param output_unit ...
572!> \param rho ...
573!> \param qs_charges ...
574!> \param energy ...
575!> \param nelectron_total ...
576!> \param dft_control ...
577!> \param qmmm ...
578!> \param qs_env ...
579!> \param gapw ...
580!> \param gapw_xc ...
581!> \par History
582!> 03.2006 created [Joost VandeVondele]
583!> 10.2019 print dipole moment [SGh]
584!> 11.2022 print SCCS results [MK]
585! **************************************************************************************************
586 SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
587 dft_control, qmmm, qs_env, gapw, gapw_xc)
588 INTEGER, INTENT(IN) :: output_unit
589 TYPE(qs_rho_type), POINTER :: rho
590 TYPE(qs_charges_type), POINTER :: qs_charges
591 TYPE(qs_energy_type), POINTER :: energy
592 INTEGER, INTENT(IN) :: nelectron_total
593 TYPE(dft_control_type), POINTER :: dft_control
594 LOGICAL, INTENT(IN) :: qmmm
595 TYPE(qs_environment_type), POINTER :: qs_env
596 LOGICAL, INTENT(IN) :: gapw, gapw_xc
597
598 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_print_scf_summary'
599
600 INTEGER :: bc, handle, ispin, psolver
601 REAL(kind=dp) :: exc1_energy, exc_energy, &
602 implicit_ps_ehartree, tot1_h, tot1_s
603 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
604 TYPE(pw_env_type), POINTER :: pw_env
605
606 NULLIFY (tot_rho_r, pw_env)
607 CALL timeset(routinen, handle)
608
609 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
610 psolver = pw_env%poisson_env%parameters%solver
611
612 IF (output_unit > 0) THEN
613 CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
614 IF (.NOT. (dft_control%qs_control%semi_empirical .OR. &
615 dft_control%qs_control%xtb .OR. &
616 dft_control%qs_control%dftb)) THEN
617 WRITE (unit=output_unit, fmt="(/,(T3,A,T41,2F20.10))") &
618 "Electronic density on regular grids: ", &
619 accurate_sum(tot_rho_r), &
620 accurate_sum(tot_rho_r) + nelectron_total, &
621 "Core density on regular grids:", &
622 qs_charges%total_rho_core_rspace, &
623 qs_charges%total_rho_core_rspace - real(nelectron_total + dft_control%charge, dp)
624
625 IF (dft_control%correct_surf_dip) THEN
626 WRITE (unit=output_unit, fmt="((T3,A,/,T3,A,T41,F20.10))") &
627 "Total dipole moment perpendicular to ", &
628 "the slab [electrons-Angstroem]: ", &
629 qs_env%surface_dipole_moment
630 END IF
631
632 IF (gapw) THEN
633 tot1_h = qs_charges%total_rho1_hard(1)
634 tot1_s = qs_charges%total_rho1_soft(1)
635 DO ispin = 2, dft_control%nspins
636 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
637 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
638 END DO
639 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
640 "Hard and soft densities (Lebedev):", &
641 tot1_h, tot1_s
642 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
643 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
644 accurate_sum(tot_rho_r) + tot1_h - tot1_s, &
645 "Total charge density (r-space): ", &
646 accurate_sum(tot_rho_r) + tot1_h - tot1_s &
647 + qs_charges%total_rho_core_rspace, &
648 "Total Rho_soft + Rho0_soft (g-space):", &
649 qs_charges%total_rho_gspace
650 ELSE
651 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
652 "Total charge density on r-space grids: ", &
653 accurate_sum(tot_rho_r) + &
654 qs_charges%total_rho_core_rspace, &
655 "Total charge density g-space grids: ", &
656 qs_charges%total_rho_gspace
657 END IF
658 END IF
659 IF (dft_control%qs_control%semi_empirical) THEN
660 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
661 "Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
662 "Core Hamiltonian energy [eV]: ", energy%core*evolt, &
663 "Two-electron integral energy [eV]: ", energy%hartree*evolt, &
664 "Electronic energy [eV]: ", &
665 (energy%core + 0.5_dp*energy%hartree)*evolt
666 IF (energy%dispersion /= 0.0_dp) &
667 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
668 "Dispersion energy [eV]: ", energy%dispersion*evolt
669 ELSEIF (dft_control%qs_control%dftb) THEN
670 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
671 "Core Hamiltonian energy: ", energy%core, &
672 "Repulsive potential energy: ", energy%repulsive, &
673 "Electronic energy: ", energy%hartree, &
674 "Dispersion energy: ", energy%dispersion
675 IF (energy%dftb3 /= 0.0_dp) &
676 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
677 "DFTB3 3rd order energy: ", energy%dftb3
678 IF (energy%efield /= 0.0_dp) &
679 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
680 "Electric field interaction energy: ", energy%efield
681 ELSEIF (dft_control%qs_control%xtb) THEN
682 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
683 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
684 "Core Hamiltonian energy: ", energy%core, &
685 "Repulsive potential energy: ", energy%repulsive, &
686 "Electrostatic energy: ", energy%el_stat, &
687 "Self-consistent dispersion energy: ", energy%dispersion_sc, &
688 "Non-self consistent dispersion energy: ", energy%dispersion, &
689 "Correction for halogen bonding: ", energy%xtb_xb_inter
690 ELSE
691 IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
692 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
693 "Core Hamiltonian energy: ", energy%core, &
694 "Repulsive potential energy: ", energy%repulsive, &
695 "SRB Correction energy: ", energy%srb, &
696 "Charge equilibration energy: ", energy%eeq, &
697 "Dispersion energy: ", energy%dispersion
698 ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
699 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
700 "Core Hamiltonian energy: ", energy%core, &
701 "Repulsive potential energy: ", energy%repulsive, &
702 "Electronic energy: ", energy%hartree, &
703 "DFTB3 3rd order energy: ", energy%dftb3, &
704 "Dispersion energy: ", energy%dispersion
705 IF (dft_control%qs_control%xtb_control%xb_interaction) &
706 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
707 "Correction for halogen bonding: ", energy%xtb_xb_inter
708 ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
709 cpabort("gfn_typ 2 NYA")
710 ELSE
711 cpabort("invalid gfn_typ")
712 END IF
713 END IF
714 IF (dft_control%qs_control%xtb_control%do_nonbonded) &
715 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
716 "Correction for nonbonded interactions: ", energy%xtb_nonbonded
717 IF (energy%efield /= 0.0_dp) &
718 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
719 "Electric field interaction energy: ", energy%efield
720 ELSE
721 IF (dft_control%do_admm) THEN
722 exc_energy = energy%exc + energy%exc_aux_fit
723 IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1 + energy%exc1_aux_fit
724 ELSE
725 exc_energy = energy%exc
726 IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1
727 END IF
728
729 IF (psolver .EQ. pw_poisson_implicit) THEN
730 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
731 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
732 SELECT CASE (bc)
733 CASE (mixed_periodic_bc, mixed_bc)
734 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
735 "Overlap energy of the core charge distribution:", energy%core_overlap, &
736 "Self energy of the core charge distribution: ", energy%core_self, &
737 "Core Hamiltonian energy: ", energy%core, &
738 "Hartree energy: ", implicit_ps_ehartree, &
739 "Electric enthalpy: ", energy%hartree, &
740 "Exchange-correlation energy: ", exc_energy
741 CASE (periodic_bc, neumann_bc)
742 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
743 "Overlap energy of the core charge distribution:", energy%core_overlap, &
744 "Self energy of the core charge distribution: ", energy%core_self, &
745 "Core Hamiltonian energy: ", energy%core, &
746 "Hartree energy: ", energy%hartree, &
747 "Exchange-correlation energy: ", exc_energy
748 END SELECT
749 ELSE
750 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
751 "Overlap energy of the core charge distribution:", energy%core_overlap, &
752 "Self energy of the core charge distribution: ", energy%core_self, &
753 "Core Hamiltonian energy: ", energy%core, &
754 "Hartree energy: ", energy%hartree, &
755 "Exchange-correlation energy: ", exc_energy
756 END IF
757 IF (energy%e_hartree /= 0.0_dp) &
758 WRITE (unit=output_unit, fmt="(T3,A,/,T3,A,T56,F25.14)") &
759 "Coulomb Electron-Electron Interaction Energy ", &
760 "- Already included in the total Hartree term ", energy%e_hartree
761 IF (energy%ex /= 0.0_dp) &
762 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
763 "Hartree-Fock Exchange energy: ", energy%ex
764 IF (energy%dispersion /= 0.0_dp) &
765 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
766 "Dispersion energy: ", energy%dispersion
767 IF (energy%gcp /= 0.0_dp) &
768 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
769 "gCP energy: ", energy%gcp
770 IF (energy%efield /= 0.0_dp) &
771 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
772 "Electric field interaction energy: ", energy%efield
773 IF (gapw) THEN
774 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
775 "GAPW| Exc from hard and soft atomic rho1: ", exc1_energy, &
776 "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
777 END IF
778 IF (gapw_xc) THEN
779 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
780 "GAPW_XC| Exc from hard and soft atomic rho1: ", exc1_energy
781 END IF
782 END IF
783 IF (dft_control%hairy_probes .EQV. .true.) THEN
784 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
785 "Electronic entropic energy:", energy%kTS
786 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
787 "Fermi energy:", energy%efermi
788 END IF
789 IF (dft_control%smear) THEN
790 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
791 "Electronic entropic energy:", energy%kTS
792 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
793 "Fermi energy:", energy%efermi
794 END IF
795 IF (dft_control%dft_plus_u) THEN
796 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
797 "DFT+U energy:", energy%dft_plus_u
798 END IF
799 IF (dft_control%do_sccs) THEN
800 WRITE (unit=output_unit, fmt="(A)") ""
801 CALL print_sccs_results(energy, dft_control%sccs_control, output_unit)
802 END IF
803 IF (qmmm) THEN
804 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
805 "QM/MM Electrostatic energy: ", energy%qmmm_el
806 IF (qs_env%qmmm_env_qm%image_charge) THEN
807 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
808 "QM/MM image charge energy: ", energy%image_charge
809 END IF
810 END IF
811 IF (dft_control%qs_control%mulliken_restraint) THEN
812 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
813 "Mulliken restraint energy: ", energy%mulliken
814 END IF
815 IF (dft_control%qs_control%semi_empirical) THEN
816 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
817 "Total energy [eV]: ", energy%total*evolt
818 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
819 "Atomic reference energy [eV]: ", energy%core_self*evolt, &
820 "Heat of formation [kcal/mol]: ", &
821 (energy%total + energy%core_self)*kcalmol
822 ELSE
823 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
824 "Total energy: ", energy%total
825 END IF
826 IF (qmmm) THEN
827 IF (qs_env%qmmm_env_qm%image_charge) THEN
828 CALL print_image_coefficients(qs_env%image_coeff, qs_env)
829 END IF
830 END IF
831 CALL m_flush(output_unit)
832 END IF
833
834 CALL timestop(handle)
835
836 END SUBROUTINE qs_scf_print_scf_summary
837
838! **************************************************************************************************
839!> \brief collects the 'heavy duty' printing tasks out of the SCF loop
840!> \param qs_env ...
841!> \param scf_env ...
842!> \param para_env ...
843!> \par History
844!> 03.2006 created [Joost VandeVondele]
845! **************************************************************************************************
846 SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
847 TYPE(qs_environment_type), POINTER :: qs_env
848 TYPE(qs_scf_env_type), POINTER :: scf_env
849 TYPE(mp_para_env_type), POINTER :: para_env
850
851 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_loop_print'
852
853 INTEGER :: after, handle, ic, ispin, iw
854 LOGICAL :: do_kpoints, omit_headers
855 REAL(kind=dp) :: mo_mag_max, mo_mag_min, orthonormality
856 TYPE(cp_logger_type), POINTER :: logger
857 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
858 TYPE(dft_control_type), POINTER :: dft_control
859 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
860 TYPE(qs_rho_type), POINTER :: rho
861 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
862
863 logger => cp_get_default_logger()
864 CALL timeset(routinen, handle)
865
866 CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
867 do_kpoints=do_kpoints)
868
869 dft_section => section_vals_get_subs_vals(input, "DFT")
870 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
871
872 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
873 DO ispin = 1, dft_control%nspins
874
875 IF (btest(cp_print_key_should_output(logger%iter_info, &
876 dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
877 CALL get_qs_env(qs_env, rho=rho)
878 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
879 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
880 extension=".Log")
881 CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
882 after = min(max(after, 1), 16)
883 DO ic = 1, SIZE(matrix_p, 2)
884 CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
885 output_unit=iw, omit_headers=omit_headers)
886 END DO
887 CALL cp_print_key_finished_output(iw, logger, dft_section, &
888 "PRINT%AO_MATRICES/DENSITY")
889 END IF
890
891 IF (btest(cp_print_key_should_output(logger%iter_info, &
892 dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
893 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
894 extension=".Log")
895 CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
896 after = min(max(after, 1), 16)
897 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
898 DO ic = 1, SIZE(matrix_ks, 2)
899 IF (dft_control%qs_control%semi_empirical) THEN
900 CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
901 scale=evolt, output_unit=iw, omit_headers=omit_headers)
902 ELSE
903 CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
904 output_unit=iw, omit_headers=omit_headers)
905 END IF
906 END DO
907 CALL cp_print_key_finished_output(iw, logger, dft_section, &
908 "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
909 END IF
910
911 END DO
912
913 IF (btest(cp_print_key_should_output(logger%iter_info, &
914 scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
915 IF (do_kpoints) THEN
916 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
917 extension=".scfLog")
918 IF (iw > 0) THEN
919 WRITE (iw, '(T8,A)') &
920 " K-points: Maximum deviation from MO S-orthonormality not determined"
921 END IF
922 CALL cp_print_key_finished_output(iw, logger, scf_section, &
923 "PRINT%MO_ORTHONORMALITY")
924 ELSE
925 CALL get_qs_env(qs_env, mos=mos)
926 IF (scf_env%method == special_diag_method_nr) THEN
927 CALL calculate_orthonormality(orthonormality, mos)
928 ELSE
929 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
930 CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
931 END IF
932 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
933 extension=".scfLog")
934 IF (iw > 0) THEN
935 WRITE (iw, '(T8,A,T61,E20.4)') &
936 " Maximum deviation from MO S-orthonormality", orthonormality
937 END IF
938 CALL cp_print_key_finished_output(iw, logger, scf_section, &
939 "PRINT%MO_ORTHONORMALITY")
940 END IF
941 END IF
942 IF (btest(cp_print_key_should_output(logger%iter_info, &
943 scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
944 IF (do_kpoints) THEN
945 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
946 extension=".scfLog")
947 IF (iw > 0) THEN
948 WRITE (iw, '(T8,A)') &
949 " K-points: Minimum/Maximum MO magnitude not determined"
950 END IF
951 CALL cp_print_key_finished_output(iw, logger, scf_section, &
952 "PRINT%MO_MAGNITUDE")
953 ELSE
954 CALL get_qs_env(qs_env, mos=mos)
955 CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
956 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
957 extension=".scfLog")
958 IF (iw > 0) THEN
959 WRITE (iw, '(T8,A,T41,2E20.4)') &
960 " Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
961 END IF
962 CALL cp_print_key_finished_output(iw, logger, scf_section, &
963 "PRINT%MO_MAGNITUDE")
964 END IF
965 END IF
966
967 CALL timestop(handle)
968
969 END SUBROUTINE qs_scf_loop_print
970
971! **************************************************************************************************
972!> \brief writes CDFT constraint information and optionally CDFT scf loop info
973!> \param output_unit where to write the information
974!> \param scf_control settings of the SCF loop
975!> \param scf_env the env which holds convergence data
976!> \param cdft_control the env which holds information about the constraint
977!> \param energy the total energy
978!> \param total_steps the total number of performed SCF iterations
979!> \param should_stop if the calculation should stop
980!> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
981!> \param cdft_loop logical which determines a CDFT SCF loop is active
982!> \par History
983!> 12.2015 created [Nico Holmberg]
984! **************************************************************************************************
985 SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
986 energy, total_steps, should_stop, outer_loop_converged, &
987 cdft_loop)
988 INTEGER :: output_unit
989 TYPE(scf_control_type), POINTER :: scf_control
990 TYPE(qs_scf_env_type), POINTER :: scf_env
991 TYPE(cdft_control_type), POINTER :: cdft_control
992 TYPE(qs_energy_type), POINTER :: energy
993 INTEGER :: total_steps
994 LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
995 cdft_loop
996
997 REAL(kind=dp) :: outer_loop_eps
998
999 IF (cdft_loop) THEN
1000 outer_loop_eps = sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
1001 IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
1002 "CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
1003 " RMS gradient = ", outer_loop_eps, " energy =", energy%total
1004 IF (outer_loop_converged) THEN
1005 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1006 "CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
1007 " iterations or ", total_steps, " steps"
1008 END IF
1009 IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
1010 .AND. .NOT. outer_loop_converged) THEN
1011 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1012 "CDFT SCF loop FAILED to converge after ", &
1013 scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
1014 END IF
1015 END IF
1016 CALL qs_scf_cdft_constraint_info(output_unit, cdft_control)
1017
1018 END SUBROUTINE qs_scf_cdft_info
1019
1020! **************************************************************************************************
1021!> \brief writes information about the CDFT env
1022!> \param output_unit where to write the information
1023!> \param cdft_control the CDFT env that stores information about the constraint calculation
1024!> \par History
1025!> 12.2015 created [Nico Holmberg]
1026! **************************************************************************************************
1027 SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control)
1028 INTEGER :: output_unit
1029 TYPE(cdft_control_type), POINTER :: cdft_control
1030
1031 IF (output_unit > 0) THEN
1032 WRITE (output_unit, '(/,A)') &
1033 " ---------------------------------- CDFT --------------------------------------"
1034 WRITE (output_unit, '(A)') &
1035 " Optimizing a density constraint in an external SCF loop "
1036 WRITE (output_unit, '(A)') " "
1037 SELECT CASE (cdft_control%type)
1038 CASE (outer_scf_hirshfeld_constraint)
1039 WRITE (output_unit, '(A)') " Type of constraint: Hirshfeld"
1040 CASE (outer_scf_becke_constraint)
1041 WRITE (output_unit, '(A)') " Type of constraint: Becke"
1042 END SELECT
1043 WRITE (output_unit, '(A,I8)') " Number of constraints: ", SIZE(cdft_control%group)
1044 WRITE (output_unit, '(A,L8)') " Using fragment densities:", cdft_control%fragment_density
1045 WRITE (output_unit, '(A)') " "
1046 IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
1047 SELECT CASE (cdft_control%constraint_control%optimizer)
1048 CASE (outer_scf_optimizer_sd)
1049 WRITE (output_unit, '(A)') &
1050 " Minimizer : SD : steepest descent"
1051 CASE (outer_scf_optimizer_diis)
1052 WRITE (output_unit, '(A)') &
1053 " Minimizer : DIIS : direct inversion"
1054 WRITE (output_unit, '(A)') &
1055 " in the iterative subspace"
1056 WRITE (output_unit, '(A,I3,A)') &
1057 " using ", &
1058 cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
1059 CASE (outer_scf_optimizer_bisect)
1060 WRITE (output_unit, '(A)') &
1061 " Minimizer : BISECT : gradient bisection"
1062 WRITE (output_unit, '(A,I3)') &
1063 " using a trust count of", &
1064 cdft_control%constraint_control%bisect_trust_count
1065 CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
1066 outer_scf_optimizer_newton_ls)
1067 CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
1068 cdft_control%constraint_control%optimizer, output_unit)
1069 CASE (outer_scf_optimizer_secant)
1070 WRITE (output_unit, '(A)') " Minimizer : Secant"
1071 CASE DEFAULT
1072 cpabort("")
1073 END SELECT
1074 WRITE (output_unit, '(/,A,L7)') &
1075 " Reusing OT preconditioner: ", cdft_control%reuse_precond
1076 IF (cdft_control%reuse_precond) THEN
1077 WRITE (output_unit, '(A,I3,A,I3,A)') &
1078 " using old preconditioner for up to ", &
1079 cdft_control%max_reuse, " subsequent CDFT SCF"
1080 WRITE (output_unit, '(A,I3,A,I3,A)') &
1081 " iterations if the relevant loop converged in less than ", &
1082 cdft_control%precond_freq, " steps"
1083 END IF
1084 SELECT CASE (cdft_control%type)
1085 CASE (outer_scf_hirshfeld_constraint)
1086 WRITE (output_unit, '(/,A)') " Hirshfeld constraint settings"
1087 WRITE (output_unit, '(A)') " "
1088 SELECT CASE (cdft_control%hirshfeld_control%shape_function)
1089 CASE (shape_function_gaussian)
1090 WRITE (output_unit, '(A, A8)') &
1091 " Shape function type: ", "Gaussian"
1092 WRITE (output_unit, '(A)', advance='NO') &
1093 " Type of Gaussian: "
1094 SELECT CASE (cdft_control%hirshfeld_control%gaussian_shape)
1095 CASE (radius_default)
1096 WRITE (output_unit, '(A13)') "Default"
1097 CASE (radius_covalent)
1098 WRITE (output_unit, '(A13)') "Covalent"
1099 CASE (radius_single)
1100 WRITE (output_unit, '(A13)') "Fixed radius"
1101 CASE (radius_vdw)
1102 WRITE (output_unit, '(A13)') "Van der Waals"
1103 CASE (radius_user)
1104 WRITE (output_unit, '(A13)') "User-defined"
1105
1106 END SELECT
1107 CASE (shape_function_density)
1108 WRITE (output_unit, '(A, A8)') &
1109 " Shape function type: ", "Density"
1110 END SELECT
1111 CASE (outer_scf_becke_constraint)
1112 WRITE (output_unit, '(/, A)') " Becke constraint settings"
1113 WRITE (output_unit, '(A)') " "
1114 SELECT CASE (cdft_control%becke_control%cutoff_type)
1115 CASE (becke_cutoff_global)
1116 WRITE (output_unit, '(A,F8.3,A)') &
1117 " Cutoff for partitioning :", cp_unit_from_cp2k(cdft_control%becke_control%rglobal, &
1118 "angstrom"), " angstrom"
1119 CASE (becke_cutoff_element)
1120 WRITE (output_unit, '(A)') &
1121 " Using element specific cutoffs for partitioning"
1122 END SELECT
1123 WRITE (output_unit, '(A,L7)') &
1124 " Skipping distant gpoints: ", cdft_control%becke_control%should_skip
1125 WRITE (output_unit, '(A,L7)') &
1126 " Precompute gradients : ", cdft_control%becke_control%in_memory
1127 WRITE (output_unit, '(A)') " "
1128 IF (cdft_control%becke_control%adjust) &
1129 WRITE (output_unit, '(A)') &
1130 " Using atomic radii to generate a heteronuclear charge partitioning"
1131 WRITE (output_unit, '(A)') " "
1132 IF (.NOT. cdft_control%becke_control%cavity_confine) THEN
1133 WRITE (output_unit, '(A)') &
1134 " No confinement is active"
1135 ELSE
1136 WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
1137 SELECT CASE (cdft_control%becke_control%cavity_shape)
1138 CASE (radius_single)
1139 WRITE (output_unit, '(A,F8.4, A)') &
1140 " Type of Gaussian : Fixed radius: ", &
1141 cp_unit_from_cp2k(cdft_control%becke_control%rcavity, "angstrom"), " angstrom"
1142 CASE (radius_covalent)
1143 WRITE (output_unit, '(A)') &
1144 " Type of Gaussian : Covalent radius "
1145 CASE (radius_vdw)
1146 WRITE (output_unit, '(A)') &
1147 " Type of Gaussian : vdW radius "
1148 CASE (radius_user)
1149 WRITE (output_unit, '(A)') &
1150 " Type of Gaussian : User radius "
1151 END SELECT
1152 WRITE (output_unit, '(A,ES12.4)') &
1153 " Cavity threshold : ", cdft_control%becke_control%eps_cavity
1154 END IF
1155 END SELECT
1156 WRITE (output_unit, '(/,A)') &
1157 " ---------------------------------- CDFT --------------------------------------"
1158 END IF
1159
1160 END SUBROUTINE qs_scf_cdft_initial_info
1161
1162! **************************************************************************************************
1163!> \brief writes CDFT constraint information
1164!> \param output_unit where to write the information
1165!> \param cdft_control the env which holds information about the constraint
1166!> \par History
1167!> 08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]
1168! **************************************************************************************************
1169 SUBROUTINE qs_scf_cdft_constraint_info(output_unit, cdft_control)
1170 INTEGER :: output_unit
1171 TYPE(cdft_control_type), POINTER :: cdft_control
1172
1173 INTEGER :: igroup
1174
1175 IF (output_unit > 0) THEN
1176 SELECT CASE (cdft_control%type)
1177 CASE (outer_scf_hirshfeld_constraint)
1178 WRITE (output_unit, '(/,T3,A,T60)') &
1179 '------------------- Hirshfeld constraint information -------------------'
1180 CASE (outer_scf_becke_constraint)
1181 WRITE (output_unit, '(/,T3,A,T60)') &
1182 '--------------------- Becke constraint information ---------------------'
1183 CASE DEFAULT
1184 cpabort("Unknown CDFT constraint.")
1185 END SELECT
1186 DO igroup = 1, SIZE(cdft_control%target)
1187 IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
1188 WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
1189 'Atomic group :', igroup
1190 SELECT CASE (cdft_control%group(igroup)%constraint_type)
1191 CASE (cdft_charge_constraint)
1192 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1193 WRITE (output_unit, '(T3,A,T42,A)') &
1194 'Type of constraint :', adjustr('Charge density constraint (frag.)')
1195 ELSE
1196 WRITE (output_unit, '(T3,A,T50,A)') &
1197 'Type of constraint :', adjustr('Charge density constraint')
1198 END IF
1199 CASE (cdft_magnetization_constraint)
1200 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1201 WRITE (output_unit, '(T3,A,T35,A)') &
1202 'Type of constraint :', adjustr('Magnetization density constraint (frag.)')
1203 ELSE
1204 WRITE (output_unit, '(T3,A,T43,A)') &
1205 'Type of constraint :', adjustr('Magnetization density constraint')
1206 END IF
1207 CASE (cdft_alpha_constraint)
1208 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1209 WRITE (output_unit, '(T3,A,T38,A)') &
1210 'Type of constraint :', adjustr('Alpha spin density constraint (frag.)')
1211 ELSE
1212 WRITE (output_unit, '(T3,A,T46,A)') &
1213 'Type of constraint :', adjustr('Alpha spin density constraint')
1214 END IF
1215 CASE (cdft_beta_constraint)
1216 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1217 WRITE (output_unit, '(T3,A,T39,A)') &
1218 'Type of constraint :', adjustr('Beta spin density constraint (frag.)')
1219 ELSE
1220 WRITE (output_unit, '(T3,A,T47,A)') &
1221 'Type of constraint :', adjustr('Beta spin density constraint')
1222 END IF
1223 CASE DEFAULT
1224 cpabort("Unknown constraint type.")
1225 END SELECT
1226 WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1227 'Target value of constraint :', cdft_control%target(igroup)
1228 WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1229 'Current value of constraint :', cdft_control%value(igroup)
1230 WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
1231 'Deviation from target :', cdft_control%value(igroup) - cdft_control%target(igroup)
1232 WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1233 'Strength of constraint :', cdft_control%strength(igroup)
1234 END DO
1235 WRITE (output_unit, '(T3,A)') &
1236 '------------------------------------------------------------------------'
1237 END IF
1238
1239 END SUBROUTINE qs_scf_cdft_constraint_info
1240
1241END MODULE qs_scf_output
kahan_sum::accurate_sum
Definition kahan_sum.F:41
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:67
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:45
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_utils
Contains methods used in the context of density fitting.
Definition admm_utils.F:15
admm_utils::admm_uncorrect_for_eigenvalues
subroutine, public admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix)
...
Definition admm_utils.F:127
admm_utils::admm_correct_for_eigenvalues
subroutine, public admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix)
...
Definition admm_utils.F:53
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers)
...
Definition cp_dbcsr_output.F:163
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:445
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_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
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1178
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::radius_vdw
integer, parameter, public radius_vdw
Definition input_constants.F:637
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:734
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:773
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:773
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:734
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:734
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:765
input_constants::radius_default
integer, parameter, public radius_default
Definition input_constants.F:637
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:734
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:773
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:725
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:637
input_constants::shape_function_density
integer, parameter, public shape_function_density
Definition input_constants.F:633
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:725
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:637
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:633
input_constants::radius_single
integer, parameter, public radius_single
Definition input_constants.F:637
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:734
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:734
input_constants::becke_cutoff_global
integer, parameter, public becke_cutoff_global
Definition input_constants.F:765
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:773
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:734
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:515
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_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
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_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
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:131
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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kcalmol
real(kind=dp), parameter, public kcalmol
Definition physcon.F:171
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver.
Definition ps_implicit_types.F:15
ps_implicit_types::neumann_bc
integer, parameter, public neumann_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_bc
integer, parameter, public mixed_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_periodic_bc
integer, parameter, public mixed_periodic_bc
Definition ps_implicit_types.F:32
ps_implicit_types::periodic_bc
integer, parameter, public periodic_bc
Definition ps_implicit_types.F:32
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:66
qmmm_image_charge
Routines for image charge calculation within QM/MM.
Definition qmmm_image_charge.F:14
qmmm_image_charge::print_image_coefficients
subroutine, public print_image_coefficients(image_coeff, qs_env)
Print image coefficients.
Definition qmmm_image_charge.F:1144
qs_cdft_opt_types
Control parameters for optimizers that work with CDFT constraints.
Definition qs_cdft_opt_types.F:14
qs_cdft_opt_types::cdft_opt_type_write
subroutine, public cdft_opt_type_write(cdft_opt_control, optimizer, output_unit)
writes information about the CDFT optimizer object
Definition qs_cdft_opt_types.F:232
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_energy_types
Definition qs_energy_types.F:14
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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:520
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_mo_set_to_output_unit
subroutine, public write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, before, kpoint, final_mos, spin, solver_method, rtp, cpart, sim_step, umo_set)
Write MO information to output file (eigenvalues, occupation numbers, coefficients)
Definition qs_mo_io.F:1011
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::calculate_magnitude
subroutine, public calculate_magnitude(mo_array, mo_mag_min, mo_mag_max)
...
Definition qs_mo_methods.F:765
qs_mo_methods::calculate_orthonormality
subroutine, public calculate_orthonormality(orthonormality, mo_array, matrix_s)
...
Definition qs_mo_methods.F:686
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:245
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:74
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
qs_sccs
Self-consistent continuum solvation (SCCS) model implementation.
Definition qs_sccs.F:29
qs_sccs::print_sccs_results
subroutine, public print_sccs_results(energy, sccs_control, output_unit)
Print SCCS results.
Definition qs_sccs.F:1211
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_print_summary
subroutine, public qs_scf_print_summary(output_unit, qs_env)
writes a summary of information after scf
Definition qs_scf_output.F:109
qs_scf_output::qs_scf_cdft_constraint_info
subroutine, public qs_scf_cdft_constraint_info(output_unit, cdft_control)
writes CDFT constraint information
Definition qs_scf_output.F:1170
qs_scf_output::qs_scf_loop_print
subroutine, public qs_scf_loop_print(qs_env, scf_env, para_env)
collects the 'heavy duty' printing tasks out of the SCF loop
Definition qs_scf_output.F:847
qs_scf_output::qs_scf_outer_loop_info
subroutine, public qs_scf_outer_loop_info(output_unit, scf_control, scf_env, energy, total_steps, should_stop, outer_loop_converged)
writes basic information obtained in a scf outer loop step
Definition qs_scf_output.F:501
qs_scf_output::qs_scf_initial_info
subroutine, public qs_scf_initial_info(output_unit, mos, dft_control, ndep)
writes basic information at the beginning of an scf run
Definition qs_scf_output.F:142
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:187
qs_scf_output::qs_scf_loop_info
subroutine, public qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
writes basic information obtained in a scf step
Definition qs_scf_output.F:538
qs_scf_output::qs_scf_cdft_info
subroutine, public qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, energy, total_steps, should_stop, outer_loop_converged, cdft_loop)
writes CDFT constraint information and optionally CDFT scf loop info
Definition qs_scf_output.F:988
qs_scf_output::qs_scf_cdft_initial_info
subroutine, public qs_scf_cdft_initial_info(output_unit, cdft_control)
writes information about the CDFT env
Definition qs_scf_output.F:1028
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:51
qs_scf_types::special_diag_method_nr
integer, parameter, public special_diag_method_nr
Definition qs_scf_types.F:51
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:599
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
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
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
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
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:42
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
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
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
scf_control_types::scf_control_type
Definition scf_control_types.F:124