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