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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 2000-2026 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, smear_fermi_dirac, smear_gaussian, &
37 smear_mp, smear_mv
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!> \param ndep ...
141! **************************************************************************************************
142 SUBROUTINE qs_scf_initial_info(output_unit, mos, dft_control, ndep)
143 INTEGER :: output_unit
144 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
145 TYPE(dft_control_type), POINTER :: dft_control
146 INTEGER, INTENT(IN) :: ndep
147
148 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_initial_info'
149
150 INTEGER :: handle, homo, ispin, nao, &
151 nelectron_spin, nmo
152
153 CALL timeset(routinen, handle)
154
155 IF (output_unit > 0) THEN
156 DO ispin = 1, dft_control%nspins
157 CALL get_mo_set(mo_set=mos(ispin), &
158 homo=homo, &
159 nelectron=nelectron_spin, &
160 nao=nao, &
161 nmo=nmo)
162 IF (dft_control%nspins > 1) THEN
163 WRITE (unit=output_unit, fmt="(/,T2,A,I2)") "Spin", ispin
164 END IF
165 WRITE (unit=output_unit, fmt="(/,(T2,A,T71,I10))") &
166 "Number of electrons:", nelectron_spin, &
167 "Number of occupied orbitals:", homo, &
168 "Number of molecular orbitals:", nmo
169 END DO
170 WRITE (unit=output_unit, fmt="(/,(T2,A,T71,I10))") &
171 "Number of orbital functions:", nao, &
172 "Number of independent orbital functions:", nao - ndep
173 END IF
174
175 CALL timestop(handle)
176
177 END SUBROUTINE qs_scf_initial_info
178
179! **************************************************************************************************
180!> \brief Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit
181!> \param qs_env ...
182!> \param scf_env ...
183!> \param final_mos ...
184!> \par History
185!> - Revise MO printout to enable eigenvalues with OT (05.05.2021, MK)
186! **************************************************************************************************
187 SUBROUTINE qs_scf_write_mos(qs_env, scf_env, final_mos)
188 TYPE(qs_environment_type), POINTER :: qs_env
189 TYPE(qs_scf_env_type), POINTER :: scf_env
190 LOGICAL, INTENT(IN) :: final_mos
191
192 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_write_mos'
193
194 CHARACTER(LEN=2) :: solver_method
195 CHARACTER(LEN=3*default_string_length) :: message
196 CHARACTER(LEN=5) :: spin
197 CHARACTER(LEN=default_string_length), &
198 DIMENSION(:), POINTER :: tmpstringlist
199 INTEGER :: handle, homo, ikp, ispin, iw, kpoint, &
200 nao, nelectron, nkp, nmo, nspin, numo
201 INTEGER, DIMENSION(2) :: nmos_occ
202 INTEGER, DIMENSION(:), POINTER :: mo_index_range
203 LOGICAL :: do_kpoints, do_printout, print_eigvals, &
204 print_eigvecs, print_mo_info, &
205 print_occup, print_occup_stats
206 REAL(kind=dp) :: flexible_electron_count, maxocc, n_el_f, &
207 occup_stats_occ_threshold
208 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, umo_eigenvalues
209 TYPE(admm_type), POINTER :: admm_env
210 TYPE(cp_blacs_env_type), POINTER :: blacs_env
211 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
212 TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
213 TYPE(cp_logger_type), POINTER :: logger
214 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks, s
215 TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s, mo_coeff_deriv
216 TYPE(dft_control_type), POINTER :: dft_control
217 TYPE(kpoint_type), POINTER :: kpoints
218 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
219 TYPE(mo_set_type), POINTER :: mo_set, umo_set
220 TYPE(mp_para_env_type), POINTER :: para_env
221 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
222 TYPE(preconditioner_type), POINTER :: local_preconditioner
223 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
224 TYPE(scf_control_type), POINTER :: scf_control
225 TYPE(section_vals_type), POINTER :: dft_section, input
226
227 CALL timeset(routinen, handle)
228
229 cpassert(ASSOCIATED(qs_env))
230
231 ! Retrieve the required information for the requested print output
232 CALL get_qs_env(qs_env, &
233 blacs_env=blacs_env, &
234 dft_control=dft_control, &
235 do_kpoints=do_kpoints, &
236 input=input, &
237 qs_kind_set=qs_kind_set, &
238 para_env=para_env, &
239 particle_set=particle_set, &
240 scf_control=scf_control)
241
242 ! Quick return, if no printout of MO information is requested
243 dft_section => section_vals_get_subs_vals(input, "DFT")
244 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
245 CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
246 CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
247 CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS_STATS", c_vals=tmpstringlist)
248
249 print_occup_stats = .false.
250 occup_stats_occ_threshold = 1e-6_dp
251 IF (SIZE(tmpstringlist) > 0) THEN ! the lone_keyword_c_vals doesn't work as advertised, handle it manually
252 print_occup_stats = .true.
253 IF (len_trim(tmpstringlist(1)) > 0) &
254 READ (tmpstringlist(1), *) print_occup_stats
255 END IF
256 IF (SIZE(tmpstringlist) > 1) &
257 READ (tmpstringlist(2), *) occup_stats_occ_threshold
258
259 logger => cp_get_default_logger()
260 print_mo_info = (cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO") /= 0)
261
262 IF ((.NOT. print_mo_info) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup .OR. print_occup_stats))) THEN
263 CALL timestop(handle)
264 RETURN
265 END IF
266
267 NULLIFY (fm_struct_tmp)
268 NULLIFY (mo_coeff)
269 NULLIFY (mo_coeff_deriv)
270 NULLIFY (mo_eigenvalues)
271 NULLIFY (mo_set)
272 NULLIFY (umo_coeff)
273 NULLIFY (umo_eigenvalues)
274 NULLIFY (umo_set)
275
276 do_printout = .true.
277 nspin = dft_control%nspins
278 nmos_occ = 0
279
280 ! Check, if we have k points
281 IF (do_kpoints) THEN
282 CALL get_qs_env(qs_env, kpoints=kpoints)
283 nkp = SIZE(kpoints%kp_env)
284 ELSE
285 CALL get_qs_env(qs_env, matrix_ks=ks, matrix_s=s)
286 cpassert(ASSOCIATED(ks))
287 cpassert(ASSOCIATED(s))
288 nkp = 1
289 END IF
290
291 kp_loop: DO ikp = 1, nkp
292
293 IF (do_kpoints) THEN
294 mos => kpoints%kp_env(ikp)%kpoint_env%mos(1, :)
295 kpoint = ikp
296 ELSE
297 CALL get_qs_env(qs_env, matrix_ks=ks, mos=mos)
298 kpoint = 0 ! Gamma point only
299 END IF
300 cpassert(ASSOCIATED(mos))
301
302 ! Prepare MO information for printout
303 DO ispin = 1, nspin
304
305 ! Calculate MO eigenvalues and eigenvector when OT is used
306 IF (scf_env%method == ot_method_nr) THEN
307
308 solver_method = "OT"
309
310 IF (do_kpoints) THEN
311 cpabort("The OT method is not implemented for k points")
312 END IF
313
314 IF (final_mos) THEN
315
316 matrix_ks => ks(ispin)%matrix
317 matrix_s => s(1)%matrix
318
319 ! With ADMM, we have to modify the Kohn-Sham matrix
320 IF (dft_control%do_admm) THEN
321 CALL get_qs_env(qs_env, admm_env=admm_env)
322 CALL admm_correct_for_eigenvalues(ispin, admm_env, matrix_ks)
323 END IF
324
325 mo_set => mos(ispin)
326 CALL get_mo_set(mo_set=mo_set, &
327 mo_coeff=mo_coeff, &
328 eigenvalues=mo_eigenvalues, &
329 homo=homo, &
330 maxocc=maxocc, &
331 nelectron=nelectron, &
332 n_el_f=n_el_f, &
333 nao=nao, &
334 nmo=nmo, &
335 flexible_electron_count=flexible_electron_count)
336
337 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
338 mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
339 ELSE
340 mo_coeff_deriv => null()
341 END IF
342
343 ! Update the eigenvalues of the occupied orbitals
344 CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
345 ks_matrix=matrix_ks, &
346 evals_arg=mo_eigenvalues, &
347 co_rotate_dbcsr=mo_coeff_deriv)
348 CALL set_mo_occupation(mo_set=mo_set)
349
350 ! Retrieve the index of the last MO for which a printout is requested
351 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
352 cpassert(ASSOCIATED(mo_index_range))
353 IF (mo_index_range(2) < 0) THEN
354 numo = nao - homo
355 ELSE
356 numo = min(mo_index_range(2) - homo, nao - homo)
357 END IF
358
359 ! Calculate the unoccupied MO set (umo_set) with OT if needed
360 IF (numo > 0) THEN
361
362 ! Create temporary virtual MO set for printout
363 CALL cp_fm_struct_create(fm_struct_tmp, &
364 context=blacs_env, &
365 para_env=para_env, &
366 nrow_global=nao, &
367 ncol_global=numo)
368 ALLOCATE (umo_set)
369 CALL allocate_mo_set(mo_set=umo_set, &
370 nao=nao, &
371 nmo=numo, &
372 nelectron=0, &
373 n_el_f=n_el_f, &
374 maxocc=maxocc, &
375 flexible_electron_count=flexible_electron_count)
376 CALL init_mo_set(mo_set=umo_set, &
377 fm_struct=fm_struct_tmp, &
378 name="Temporary MO set (unoccupied MOs only) for printout")
379 CALL cp_fm_struct_release(fm_struct_tmp)
380 CALL get_mo_set(mo_set=umo_set, &
381 mo_coeff=umo_coeff, &
382 eigenvalues=umo_eigenvalues)
383
384 ! Prepare printout of the additional unoccupied MOs when OT is being employed
385 CALL cp_fm_init_random(umo_coeff)
386
387 ! The FULL_ALL preconditioner makes not much sense for the unoccupied orbitals
388 NULLIFY (local_preconditioner)
389 IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
390 local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
391 IF (local_preconditioner%in_use == ot_precond_full_all) THEN
392 NULLIFY (local_preconditioner)
393 END IF
394 END IF
395
396 ! Calculate the MO information for the request MO index range
397 CALL ot_eigensolver(matrix_h=matrix_ks, &
398 matrix_s=matrix_s, &
399 matrix_c_fm=umo_coeff, &
400 matrix_orthogonal_space_fm=mo_coeff, &
401 eps_gradient=scf_control%eps_lumos, &
402 preconditioner=local_preconditioner, &
403 iter_max=scf_control%max_iter_lumos, &
404 size_ortho_space=nmo)
405
406 CALL calculate_subspace_eigenvalues(orbitals=umo_coeff, &
407 ks_matrix=matrix_ks, &
408 evals_arg=umo_eigenvalues)
409 CALL set_mo_occupation(mo_set=umo_set)
410
411 END IF ! numo > 0
412
413 ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
414 IF (dft_control%do_admm) THEN
415 CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
416 END IF
417
418 ELSE
419
420 message = "The MO information is only calculated after SCF convergence "// &
421 "is achieved when the orbital transformation (OT) method is used"
422 cpwarn(trim(message))
423 do_printout = .false.
424 EXIT kp_loop
425
426 END IF ! final MOs
427
428 ELSE
429
430 solver_method = "TD"
431 mo_set => mos(ispin)
432 NULLIFY (umo_set)
433
434 END IF ! OT is used
435
436 ! Print MO information
437 IF (nspin > 1) THEN
438 SELECT CASE (ispin)
439 CASE (1)
440 spin = "ALPHA"
441 CASE (2)
442 spin = "BETA"
443 CASE DEFAULT
444 cpabort("Invalid spin")
445 END SELECT
446 IF (ASSOCIATED(umo_set)) THEN
447 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
448 final_mos=final_mos, spin=trim(spin), solver_method=solver_method, &
449 umo_set=umo_set)
450 ELSE
451 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
452 final_mos=final_mos, spin=trim(spin), solver_method=solver_method)
453 END IF
454 ELSE
455 IF (ASSOCIATED(umo_set)) THEN
456 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
457 final_mos=final_mos, solver_method=solver_method, &
458 umo_set=umo_set)
459 ELSE
460 CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
461 final_mos=final_mos, solver_method=solver_method)
462 END IF
463 END IF
464
465 nmos_occ(ispin) = max(nmos_occ(ispin), count(mo_set%occupation_numbers > occup_stats_occ_threshold))
466
467 ! Deallocate temporary objects needed for OT
468 IF (scf_env%method == ot_method_nr) THEN
469 IF (ASSOCIATED(umo_set)) THEN
470 CALL deallocate_mo_set(umo_set)
471 DEALLOCATE (umo_set)
472 END IF
473 NULLIFY (matrix_ks)
474 NULLIFY (matrix_s)
475 END IF
476 NULLIFY (mo_set)
477
478 END DO ! ispin
479
480 END DO kp_loop
481
482 IF (do_printout .AND. print_mo_info .AND. print_occup_stats) THEN
483 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
484 ignore_should_output=print_mo_info, &
485 extension=".MOLog")
486 IF (iw > 0) THEN
487 IF (SIZE(mos) > 1) THEN
488 WRITE (unit=iw, fmt="(A,I4)") " MO| Total occupied (ALPHA):", nmos_occ(1)
489 WRITE (unit=iw, fmt="(A,I4)") " MO| Total occupied (BETA): ", nmos_occ(2)
490 ELSE
491 WRITE (unit=iw, fmt="(A,I4)") " MO| Total occupied: ", nmos_occ(1)
492 END IF
493 WRITE (unit=iw, fmt="(A)") ""
494 END IF
495 CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
496 ignore_should_output=print_mo_info)
497 END IF
498
499 CALL timestop(handle)
500
501 END SUBROUTINE qs_scf_write_mos
502
503! **************************************************************************************************
504!> \brief writes basic information obtained in a scf outer loop step
505!> \param output_unit ...
506!> \param scf_control ...
507!> \param scf_env ...
508!> \param energy ...
509!> \param total_steps ...
510!> \param should_stop ...
511!> \param outer_loop_converged ...
512! **************************************************************************************************
513 SUBROUTINE qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
514 energy, total_steps, should_stop, outer_loop_converged)
515 INTEGER :: output_unit
516 TYPE(scf_control_type), POINTER :: scf_control
517 TYPE(qs_scf_env_type), POINTER :: scf_env
518 TYPE(qs_energy_type), POINTER :: energy
519 INTEGER :: total_steps
520 LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged
521
522 REAL(kind=dp) :: outer_loop_eps
523
524 outer_loop_eps = sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
525 IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
526 "outer SCF iter = ", scf_env%outer_scf%iter_count, &
527 " RMS gradient = ", outer_loop_eps, " energy =", energy%total
528
529 IF (outer_loop_converged) THEN
530 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
531 "outer SCF loop converged in", scf_env%outer_scf%iter_count, &
532 " iterations or ", total_steps, " steps"
533 ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
534 .OR. should_stop) THEN
535 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
536 "outer SCF loop FAILED to converge after ", &
537 scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
538 END IF
539
540 END SUBROUTINE qs_scf_outer_loop_info
541
542! **************************************************************************************************
543!> \brief writes basic information obtained in a scf step
544!> \param scf_env ...
545!> \param output_unit ...
546!> \param just_energy ...
547!> \param t1 ...
548!> \param t2 ...
549!> \param energy ...
550! **************************************************************************************************
551 SUBROUTINE qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
552
553 TYPE(qs_scf_env_type), POINTER :: scf_env
554 INTEGER :: output_unit
555 LOGICAL :: just_energy
556 REAL(kind=dp) :: t1, t2
557 TYPE(qs_energy_type), POINTER :: energy
558
559 IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
560 IF (just_energy) THEN
561 WRITE (unit=output_unit, &
562 fmt="(T2,A,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
563 " -", trim(scf_env%iter_method), scf_env%iter_param, t2 - t1, energy%total
564 ELSE
565 IF ((abs(scf_env%iter_delta) < 1.0e-8_dp) .OR. &
566 (abs(scf_env%iter_delta) >= 1.0e5_dp)) THEN
567 WRITE (unit=output_unit, &
568 fmt="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
569 scf_env%iter_count, trim(scf_env%iter_method), scf_env%iter_param, &
570 t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
571 ELSE
572 WRITE (unit=output_unit, &
573 fmt="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
574 scf_env%iter_count, trim(scf_env%iter_method), scf_env%iter_param, &
575 t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
576 END IF
577 END IF
578 END IF
579
580 END SUBROUTINE qs_scf_loop_info
581
582! **************************************************************************************************
583!> \brief writes rather detailed summary of densities and energies
584!> after the SCF
585!> \param output_unit ...
586!> \param rho ...
587!> \param qs_charges ...
588!> \param energy ...
589!> \param nelectron_total ...
590!> \param dft_control ...
591!> \param qmmm ...
592!> \param qs_env ...
593!> \param gapw ...
594!> \param gapw_xc ...
595!> \par History
596!> 03.2006 created [Joost VandeVondele]
597!> 10.2019 print dipole moment [SGh]
598!> 11.2022 print SCCS results [MK]
599! **************************************************************************************************
600 SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
601 dft_control, qmmm, qs_env, gapw, gapw_xc)
602 INTEGER, INTENT(IN) :: output_unit
603 TYPE(qs_rho_type), POINTER :: rho
604 TYPE(qs_charges_type), POINTER :: qs_charges
605 TYPE(qs_energy_type), POINTER :: energy
606 INTEGER, INTENT(IN) :: nelectron_total
607 TYPE(dft_control_type), POINTER :: dft_control
608 LOGICAL, INTENT(IN) :: qmmm
609 TYPE(qs_environment_type), POINTER :: qs_env
610 LOGICAL, INTENT(IN) :: gapw, gapw_xc
611
612 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_print_scf_summary'
613
614 INTEGER :: bc, handle, ispin, psolver
615 REAL(kind=dp) :: e_extrapolated, exc1_energy, exc_energy, &
616 implicit_ps_ehartree, tot1_h, tot1_s
617 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
618 TYPE(pw_env_type), POINTER :: pw_env
619 TYPE(scf_control_type), POINTER :: scf_control
620
621 NULLIFY (tot_rho_r, pw_env)
622 CALL timeset(routinen, handle)
623
624 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, scf_control=scf_control)
625 psolver = pw_env%poisson_env%parameters%solver
626
627 IF (output_unit > 0) THEN
628 CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
629 IF (.NOT. (dft_control%qs_control%semi_empirical .OR. &
630 dft_control%qs_control%xtb .OR. &
631 dft_control%qs_control%dftb)) THEN
632 WRITE (unit=output_unit, fmt="(/,(T3,A,T41,2F20.10))") &
633 "Electronic density on regular grids: ", &
634 accurate_sum(tot_rho_r), &
635 accurate_sum(tot_rho_r) + nelectron_total, &
636 "Core density on regular grids:", &
637 qs_charges%total_rho_core_rspace, &
638 qs_charges%total_rho_core_rspace + &
639 qs_charges%total_rho1_hard_nuc - &
640 REAL(nelectron_total + dft_control%charge, dp)
641
642 IF (dft_control%correct_surf_dip) THEN
643 WRITE (unit=output_unit, fmt="((T3,A,/,T3,A,T41,F20.10))") &
644 "Total dipole moment perpendicular to ", &
645 "the slab [electrons-Angstroem]: ", &
646 qs_env%surface_dipole_moment
647 END IF
648
649 IF (gapw) THEN
650 tot1_h = qs_charges%total_rho1_hard(1)
651 tot1_s = qs_charges%total_rho1_soft(1)
652 DO ispin = 2, dft_control%nspins
653 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
654 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
655 END DO
656 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
657 "Hard and soft densities (Lebedev):", &
658 tot1_h, tot1_s
659 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
660 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
661 accurate_sum(tot_rho_r) + tot1_h - tot1_s, &
662 "Total charge density (r-space): ", &
663 accurate_sum(tot_rho_r) + tot1_h - tot1_s &
664 + qs_charges%total_rho_core_rspace &
665 + qs_charges%total_rho1_hard_nuc
666 IF (qs_charges%total_rho1_hard_nuc /= 0.0_dp) THEN
667 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
668 "Total CNEO nuc. char. den. (Lebedev): ", &
669 qs_charges%total_rho1_hard_nuc, &
670 "Total CNEO soft char. den. (Lebedev): ", &
671 qs_charges%total_rho1_soft_nuc_lebedev, &
672 "Total CNEO soft char. den. (r-space): ", &
673 qs_charges%total_rho1_soft_nuc_rspace, &
674 "Total soft Rho_e+n+0 (g-space):", &
675 qs_charges%total_rho_gspace
676 ELSE
677 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
678 "Total Rho_soft + Rho0_soft (g-space):", &
679 qs_charges%total_rho_gspace
680 END IF
681 ! only add total_rho1_hard_nuc for gapw as cneo requires gapw
682 ELSE
683 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
684 "Total charge density on r-space grids: ", &
685 accurate_sum(tot_rho_r) + &
686 qs_charges%total_rho_core_rspace, &
687 "Total charge density g-space grids: ", &
688 qs_charges%total_rho_gspace
689 END IF
690 END IF
691 IF (dft_control%qs_control%semi_empirical) THEN
692 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
693 "Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
694 "Core Hamiltonian energy [eV]: ", energy%core*evolt, &
695 "Two-electron integral energy [eV]: ", energy%hartree*evolt, &
696 "Electronic energy [eV]: ", &
697 (energy%core + 0.5_dp*energy%hartree)*evolt
698 IF (energy%dispersion /= 0.0_dp) &
699 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
700 "Dispersion energy [eV]: ", energy%dispersion*evolt
701 ELSEIF (dft_control%qs_control%dftb) THEN
702 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
703 "Core Hamiltonian energy: ", energy%core, &
704 "Repulsive potential energy: ", energy%repulsive, &
705 "Electronic energy: ", energy%hartree, &
706 "Dispersion energy: ", energy%dispersion
707 IF (energy%dftb3 /= 0.0_dp) &
708 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
709 "DFTB3 3rd order energy: ", energy%dftb3
710 IF (energy%efield /= 0.0_dp) &
711 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
712 "Electric field interaction energy: ", energy%efield
713 ELSEIF (dft_control%qs_control%xtb) THEN
714 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
715 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
716 "Core Hamiltonian energy: ", energy%core, &
717 "Repulsive potential energy: ", energy%repulsive, &
718 "Electrostatic energy: ", energy%el_stat, &
719 "Self-consistent dispersion energy: ", energy%dispersion_sc, &
720 "Non-self consistent dispersion energy: ", energy%dispersion, &
721 "Correction for halogen bonding: ", energy%xtb_xb_inter
722 ELSE
723 IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
724 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
725 "Core Hamiltonian energy: ", energy%core, &
726 "Repulsive potential energy: ", energy%repulsive, &
727 "SRB Correction energy: ", energy%srb, &
728 "Charge equilibration energy: ", energy%eeq, &
729 "Dispersion energy: ", energy%dispersion
730 ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
731 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
732 "Core Hamiltonian energy: ", energy%core, &
733 "Repulsive potential energy: ", energy%repulsive, &
734 "Electronic energy: ", energy%hartree, &
735 "DFTB3 3rd order energy: ", energy%dftb3, &
736 "Dispersion energy: ", energy%dispersion
737 IF (dft_control%qs_control%xtb_control%xb_interaction) &
738 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
739 "Correction for halogen bonding: ", energy%xtb_xb_inter
740 ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
741 cpabort("gfn_typ 2 NYA")
742 ELSE
743 cpabort("invalid gfn_typ")
744 END IF
745 END IF
746 IF (dft_control%qs_control%xtb_control%do_nonbonded) &
747 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
748 "Correction for nonbonded interactions: ", energy%xtb_nonbonded
749 IF (energy%efield /= 0.0_dp) &
750 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
751 "Electric field interaction energy: ", energy%efield
752 ELSE
753 IF (dft_control%do_admm) THEN
754 exc_energy = energy%exc + energy%exc_aux_fit
755 IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1 + energy%exc1_aux_fit
756 ELSE
757 exc_energy = energy%exc
758 IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1
759 END IF
760
761 IF (psolver == pw_poisson_implicit) THEN
762 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
763 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
764 SELECT CASE (bc)
765 CASE (mixed_periodic_bc, mixed_bc)
766 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
767 "Overlap energy of the core charge distribution:", energy%core_overlap, &
768 "Self energy of the core charge distribution: ", energy%core_self, &
769 "Core Hamiltonian energy: ", energy%core, &
770 "Hartree energy: ", implicit_ps_ehartree, &
771 "Electric enthalpy: ", energy%hartree, &
772 "Exchange-correlation energy: ", exc_energy
773 CASE (periodic_bc, neumann_bc)
774 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
775 "Overlap energy of the core charge distribution:", energy%core_overlap, &
776 "Self energy of the core charge distribution: ", energy%core_self, &
777 "Core Hamiltonian energy: ", energy%core, &
778 "Hartree energy: ", energy%hartree, &
779 "Exchange-correlation energy: ", exc_energy
780 END SELECT
781 ELSE
782 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
783 "Overlap energy of the core charge distribution:", energy%core_overlap, &
784 "Self energy of the core charge distribution: ", energy%core_self, &
785 "Core Hamiltonian energy: ", energy%core, &
786 "Hartree energy: ", energy%hartree, &
787 "Exchange-correlation energy: ", exc_energy
788 END IF
789 IF (energy%e_hartree /= 0.0_dp) &
790 WRITE (unit=output_unit, fmt="(T3,A,/,T3,A,T56,F25.14)") &
791 "Coulomb Electron-Electron Interaction Energy ", &
792 "- Already included in the total Hartree term ", energy%e_hartree
793 IF (energy%ex /= 0.0_dp) &
794 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
795 "Hartree-Fock Exchange energy: ", energy%ex
796 IF (energy%dispersion /= 0.0_dp) &
797 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
798 "Dispersion energy: ", energy%dispersion
799 IF (energy%gcp /= 0.0_dp) &
800 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
801 "gCP energy: ", energy%gcp
802 IF (energy%efield /= 0.0_dp) &
803 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
804 "Electric field interaction energy: ", energy%efield
805 IF (gapw) THEN
806 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
807 "GAPW| Exc from hard and soft atomic rho1: ", exc1_energy, &
808 "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
809 END IF
810 IF (gapw_xc) THEN
811 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
812 "GAPW_XC| Exc from hard and soft atomic rho1: ", exc1_energy
813 END IF
814 IF (energy%core_cneo /= 0.0_dp) THEN
815 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
816 "CNEO| quantum nuclear core energy: ", energy%core_cneo
817 END IF
818 END IF
819 IF (dft_control%hairy_probes .EQV. .true.) THEN
820 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
821 "Electronic entropic energy:", energy%kTS
822 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
823 "Fermi energy:", energy%efermi
824 END IF
825 IF (dft_control%smear) THEN
826 SELECT CASE (scf_control%smear%method)
827 CASE (smear_gaussian, smear_mp, smear_mv)
828 ! kTS does not have physical meaning in these smearing methods
829 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
830 "Smearing free energy correction:", energy%kTS
831 CASE DEFAULT
832 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
833 "Electronic entropic energy:", energy%kTS
834 END SELECT
835 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
836 "Fermi energy:", energy%efermi
837 END IF
838 IF (dft_control%dft_plus_u) THEN
839 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
840 "DFT+U energy:", energy%dft_plus_u
841 END IF
842 IF (dft_control%do_sccs) THEN
843 WRITE (unit=output_unit, fmt="(A)") ""
844 CALL print_sccs_results(energy, dft_control%sccs_control, output_unit)
845 END IF
846 IF (qmmm) THEN
847 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
848 "QM/MM Electrostatic energy: ", energy%qmmm_el
849 IF (qs_env%qmmm_env_qm%image_charge) THEN
850 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
851 "QM/MM image charge energy: ", energy%image_charge
852 END IF
853 END IF
854 IF (dft_control%qs_control%mulliken_restraint) THEN
855 WRITE (unit=output_unit, fmt="(T3,A,T56,F25.14)") &
856 "Mulliken restraint energy: ", energy%mulliken
857 END IF
858 IF (dft_control%qs_control%semi_empirical) THEN
859 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
860 "Total energy [eV]: ", energy%total*evolt
861 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
862 "Atomic reference energy [eV]: ", energy%core_self*evolt, &
863 "Heat of formation [kcal/mol]: ", &
864 (energy%total + energy%core_self)*kcalmol
865 ELSE
866 WRITE (unit=output_unit, fmt="(/,(T3,A,T56,F25.14))") &
867 "Total energy: ", energy%total
868 IF (dft_control%smear) THEN
869 SELECT CASE (scf_control%smear%method)
870 CASE (smear_fermi_dirac)
871 e_extrapolated = energy%total - 0.5_dp*energy%kTS
872 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
873 "Total energy (extrapolated to T->0): ", e_extrapolated
874 CASE (smear_gaussian)
875 e_extrapolated = energy%total - 0.5_dp*energy%kTS
876 WRITE (unit=output_unit, fmt="((T3,A,T56,F25.14))") &
877 "Total energy (extrapolated to sigma->0): ", e_extrapolated
878 CASE (smear_mp, smear_mv)
879 ! Sigma->0 extrapolation does not apply to MP or MV method.
880 END SELECT
881 END IF
882 END IF
883 IF (qmmm) THEN
884 IF (qs_env%qmmm_env_qm%image_charge) THEN
885 CALL print_image_coefficients(qs_env%image_coeff, qs_env)
886 END IF
887 END IF
888 CALL m_flush(output_unit)
889 END IF
890
891 CALL timestop(handle)
892
893 END SUBROUTINE qs_scf_print_scf_summary
894
895! **************************************************************************************************
896!> \brief collects the 'heavy duty' printing tasks out of the SCF loop
897!> \param qs_env ...
898!> \param scf_env ...
899!> \param para_env ...
900!> \par History
901!> 03.2006 created [Joost VandeVondele]
902! **************************************************************************************************
903 SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
904 TYPE(qs_environment_type), POINTER :: qs_env
905 TYPE(qs_scf_env_type), POINTER :: scf_env
906 TYPE(mp_para_env_type), POINTER :: para_env
907
908 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_loop_print'
909
910 INTEGER :: after, handle, ic, ispin, iw
911 LOGICAL :: do_kpoints, omit_headers
912 REAL(kind=dp) :: mo_mag_max, mo_mag_min, orthonormality
913 TYPE(cp_logger_type), POINTER :: logger
914 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
915 TYPE(dft_control_type), POINTER :: dft_control
916 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
917 TYPE(qs_rho_type), POINTER :: rho
918 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
919
920 logger => cp_get_default_logger()
921 CALL timeset(routinen, handle)
922
923 CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
924 do_kpoints=do_kpoints)
925
926 dft_section => section_vals_get_subs_vals(input, "DFT")
927 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
928
929 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
930 DO ispin = 1, dft_control%nspins
931
932 IF (btest(cp_print_key_should_output(logger%iter_info, &
933 dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
934 CALL get_qs_env(qs_env, rho=rho)
935 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
936 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
937 extension=".Log")
938 CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
939 after = min(max(after, 1), 16)
940 DO ic = 1, SIZE(matrix_p, 2)
941 CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
942 output_unit=iw, omit_headers=omit_headers)
943 END DO
944 CALL cp_print_key_finished_output(iw, logger, dft_section, &
945 "PRINT%AO_MATRICES/DENSITY")
946 END IF
947
948 IF (btest(cp_print_key_should_output(logger%iter_info, &
949 dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
950 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
951 extension=".Log")
952 CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
953 after = min(max(after, 1), 16)
954 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
955 DO ic = 1, SIZE(matrix_ks, 2)
956 IF (dft_control%qs_control%semi_empirical) THEN
957 CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
958 scale=evolt, output_unit=iw, omit_headers=omit_headers)
959 ELSE
960 CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
961 output_unit=iw, omit_headers=omit_headers)
962 END IF
963 END DO
964 CALL cp_print_key_finished_output(iw, logger, dft_section, &
965 "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
966 END IF
967
968 END DO
969
970 IF (btest(cp_print_key_should_output(logger%iter_info, &
971 scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
972 IF (do_kpoints) THEN
973 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
974 extension=".scfLog")
975 IF (iw > 0) THEN
976 WRITE (iw, '(T8,A)') &
977 " K-points: Maximum deviation from MO S-orthonormality not determined"
978 END IF
979 CALL cp_print_key_finished_output(iw, logger, scf_section, &
980 "PRINT%MO_ORTHONORMALITY")
981 ELSE
982 CALL get_qs_env(qs_env, mos=mos)
983 IF (scf_env%method == special_diag_method_nr) THEN
984 CALL calculate_orthonormality(orthonormality, mos)
985 ELSE
986 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
987 CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
988 END IF
989 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
990 extension=".scfLog")
991 IF (iw > 0) THEN
992 WRITE (iw, '(T8,A,T61,E20.4)') &
993 " Maximum deviation from MO S-orthonormality", orthonormality
994 END IF
995 CALL cp_print_key_finished_output(iw, logger, scf_section, &
996 "PRINT%MO_ORTHONORMALITY")
997 END IF
998 END IF
999 IF (btest(cp_print_key_should_output(logger%iter_info, &
1000 scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
1001 IF (do_kpoints) THEN
1002 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1003 extension=".scfLog")
1004 IF (iw > 0) THEN
1005 WRITE (iw, '(T8,A)') &
1006 " K-points: Minimum/Maximum MO magnitude not determined"
1007 END IF
1008 CALL cp_print_key_finished_output(iw, logger, scf_section, &
1009 "PRINT%MO_MAGNITUDE")
1010 ELSE
1011 CALL get_qs_env(qs_env, mos=mos)
1012 CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
1013 iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1014 extension=".scfLog")
1015 IF (iw > 0) THEN
1016 WRITE (iw, '(T8,A,T41,2E20.4)') &
1017 " Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
1018 END IF
1019 CALL cp_print_key_finished_output(iw, logger, scf_section, &
1020 "PRINT%MO_MAGNITUDE")
1021 END IF
1022 END IF
1023
1024 CALL timestop(handle)
1025
1026 END SUBROUTINE qs_scf_loop_print
1027
1028! **************************************************************************************************
1029!> \brief writes CDFT constraint information and optionally CDFT scf loop info
1030!> \param output_unit where to write the information
1031!> \param scf_control settings of the SCF loop
1032!> \param scf_env the env which holds convergence data
1033!> \param cdft_control the env which holds information about the constraint
1034!> \param energy the total energy
1035!> \param total_steps the total number of performed SCF iterations
1036!> \param should_stop if the calculation should stop
1037!> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
1038!> \param cdft_loop logical which determines a CDFT SCF loop is active
1039!> \par History
1040!> 12.2015 created [Nico Holmberg]
1041! **************************************************************************************************
1042 SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1043 energy, total_steps, should_stop, outer_loop_converged, &
1044 cdft_loop)
1045 INTEGER :: output_unit
1046 TYPE(scf_control_type), POINTER :: scf_control
1047 TYPE(qs_scf_env_type), POINTER :: scf_env
1048 TYPE(cdft_control_type), POINTER :: cdft_control
1049 TYPE(qs_energy_type), POINTER :: energy
1050 INTEGER :: total_steps
1051 LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
1052 cdft_loop
1053
1054 REAL(kind=dp) :: outer_loop_eps
1055
1056 IF (cdft_loop) THEN
1057 outer_loop_eps = sqrt(maxval(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
1058 IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
1059 "CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
1060 " RMS gradient = ", outer_loop_eps, " energy =", energy%total
1061 IF (outer_loop_converged) THEN
1062 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1063 "CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
1064 " iterations or ", total_steps, " steps"
1065 END IF
1066 IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
1067 .AND. .NOT. outer_loop_converged) THEN
1068 IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1069 "CDFT SCF loop FAILED to converge after ", &
1070 scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
1071 END IF
1072 END IF
1073 CALL qs_scf_cdft_constraint_info(output_unit, cdft_control)
1074
1075 END SUBROUTINE qs_scf_cdft_info
1076
1077! **************************************************************************************************
1078!> \brief writes information about the CDFT env
1079!> \param output_unit where to write the information
1080!> \param cdft_control the CDFT env that stores information about the constraint calculation
1081!> \par History
1082!> 12.2015 created [Nico Holmberg]
1083! **************************************************************************************************
1084 SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control)
1085 INTEGER :: output_unit
1086 TYPE(cdft_control_type), POINTER :: cdft_control
1087
1088 IF (output_unit > 0) THEN
1089 WRITE (output_unit, '(/,A)') &
1090 " ---------------------------------- CDFT --------------------------------------"
1091 WRITE (output_unit, '(A)') &
1092 " Optimizing a density constraint in an external SCF loop "
1093 WRITE (output_unit, '(A)') " "
1094 SELECT CASE (cdft_control%type)
1095 CASE (outer_scf_hirshfeld_constraint)
1096 WRITE (output_unit, '(A)') " Type of constraint: Hirshfeld"
1097 CASE (outer_scf_becke_constraint)
1098 WRITE (output_unit, '(A)') " Type of constraint: Becke"
1099 END SELECT
1100 WRITE (output_unit, '(A,I8)') " Number of constraints: ", SIZE(cdft_control%group)
1101 WRITE (output_unit, '(A,L8)') " Using fragment densities:", cdft_control%fragment_density
1102 WRITE (output_unit, '(A)') " "
1103 IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
1104 SELECT CASE (cdft_control%constraint_control%optimizer)
1105 CASE (outer_scf_optimizer_sd)
1106 WRITE (output_unit, '(A)') &
1107 " Minimizer : SD : steepest descent"
1108 CASE (outer_scf_optimizer_diis)
1109 WRITE (output_unit, '(A)') &
1110 " Minimizer : DIIS : direct inversion"
1111 WRITE (output_unit, '(A)') &
1112 " in the iterative subspace"
1113 WRITE (output_unit, '(A,I3,A)') &
1114 " using ", &
1115 cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
1116 CASE (outer_scf_optimizer_bisect)
1117 WRITE (output_unit, '(A)') &
1118 " Minimizer : BISECT : gradient bisection"
1119 WRITE (output_unit, '(A,I3)') &
1120 " using a trust count of", &
1121 cdft_control%constraint_control%bisect_trust_count
1122 CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
1123 outer_scf_optimizer_newton_ls)
1124 CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
1125 cdft_control%constraint_control%optimizer, output_unit)
1126 CASE (outer_scf_optimizer_secant)
1127 WRITE (output_unit, '(A)') " Minimizer : Secant"
1128 CASE DEFAULT
1129 cpabort("")
1130 END SELECT
1131 WRITE (output_unit, '(/,A,L7)') &
1132 " Reusing OT preconditioner: ", cdft_control%reuse_precond
1133 IF (cdft_control%reuse_precond) THEN
1134 WRITE (output_unit, '(A,I3,A,I3,A)') &
1135 " using old preconditioner for up to ", &
1136 cdft_control%max_reuse, " subsequent CDFT SCF"
1137 WRITE (output_unit, '(A,I3,A,I3,A)') &
1138 " iterations if the relevant loop converged in less than ", &
1139 cdft_control%precond_freq, " steps"
1140 END IF
1141 SELECT CASE (cdft_control%type)
1142 CASE (outer_scf_hirshfeld_constraint)
1143 WRITE (output_unit, '(/,A)') " Hirshfeld constraint settings"
1144 WRITE (output_unit, '(A)') " "
1145 SELECT CASE (cdft_control%hirshfeld_control%shape_function)
1146 CASE (shape_function_gaussian)
1147 WRITE (output_unit, '(A, A8)') &
1148 " Shape function type: ", "Gaussian"
1149 WRITE (output_unit, '(A)', advance='NO') &
1150 " Type of Gaussian: "
1151 SELECT CASE (cdft_control%hirshfeld_control%gaussian_shape)
1152 CASE (radius_default)
1153 WRITE (output_unit, '(A13)') "Default"
1154 CASE (radius_covalent)
1155 WRITE (output_unit, '(A13)') "Covalent"
1156 CASE (radius_single)
1157 WRITE (output_unit, '(A13)') "Fixed radius"
1158 CASE (radius_vdw)
1159 WRITE (output_unit, '(A13)') "Van der Waals"
1160 CASE (radius_user)
1161 WRITE (output_unit, '(A13)') "User-defined"
1162
1163 END SELECT
1164 CASE (shape_function_density)
1165 WRITE (output_unit, '(A, A8)') &
1166 " Shape function type: ", "Density"
1167 END SELECT
1168 CASE (outer_scf_becke_constraint)
1169 WRITE (output_unit, '(/, A)') " Becke constraint settings"
1170 WRITE (output_unit, '(A)') " "
1171 SELECT CASE (cdft_control%becke_control%cutoff_type)
1172 CASE (becke_cutoff_global)
1173 WRITE (output_unit, '(A,F8.3,A)') &
1174 " Cutoff for partitioning :", cp_unit_from_cp2k(cdft_control%becke_control%rglobal, &
1175 "angstrom"), " angstrom"
1176 CASE (becke_cutoff_element)
1177 WRITE (output_unit, '(A)') &
1178 " Using element specific cutoffs for partitioning"
1179 END SELECT
1180 WRITE (output_unit, '(A,L7)') &
1181 " Skipping distant gpoints: ", cdft_control%becke_control%should_skip
1182 WRITE (output_unit, '(A,L7)') &
1183 " Precompute gradients : ", cdft_control%becke_control%in_memory
1184 WRITE (output_unit, '(A)') " "
1185 IF (cdft_control%becke_control%adjust) &
1186 WRITE (output_unit, '(A)') &
1187 " Using atomic radii to generate a heteronuclear charge partitioning"
1188 WRITE (output_unit, '(A)') " "
1189 IF (.NOT. cdft_control%becke_control%cavity_confine) THEN
1190 WRITE (output_unit, '(A)') &
1191 " No confinement is active"
1192 ELSE
1193 WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
1194 SELECT CASE (cdft_control%becke_control%cavity_shape)
1195 CASE (radius_single)
1196 WRITE (output_unit, '(A,F8.4, A)') &
1197 " Type of Gaussian : Fixed radius: ", &
1198 cp_unit_from_cp2k(cdft_control%becke_control%rcavity, "angstrom"), " angstrom"
1199 CASE (radius_covalent)
1200 WRITE (output_unit, '(A)') &
1201 " Type of Gaussian : Covalent radius "
1202 CASE (radius_vdw)
1203 WRITE (output_unit, '(A)') &
1204 " Type of Gaussian : vdW radius "
1205 CASE (radius_user)
1206 WRITE (output_unit, '(A)') &
1207 " Type of Gaussian : User radius "
1208 END SELECT
1209 WRITE (output_unit, '(A,ES12.4)') &
1210 " Cavity threshold : ", cdft_control%becke_control%eps_cavity
1211 END IF
1212 END SELECT
1213 WRITE (output_unit, '(/,A)') &
1214 " ---------------------------------- CDFT --------------------------------------"
1215 END IF
1216
1217 END SUBROUTINE qs_scf_cdft_initial_info
1218
1219! **************************************************************************************************
1220!> \brief writes CDFT constraint information
1221!> \param output_unit where to write the information
1222!> \param cdft_control the env which holds information about the constraint
1223!> \par History
1224!> 08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]
1225! **************************************************************************************************
1226 SUBROUTINE qs_scf_cdft_constraint_info(output_unit, cdft_control)
1227 INTEGER :: output_unit
1228 TYPE(cdft_control_type), POINTER :: cdft_control
1229
1230 INTEGER :: igroup
1231
1232 IF (output_unit > 0) THEN
1233 SELECT CASE (cdft_control%type)
1234 CASE (outer_scf_hirshfeld_constraint)
1235 WRITE (output_unit, '(/,T3,A,T60)') &
1236 '------------------- Hirshfeld constraint information -------------------'
1237 CASE (outer_scf_becke_constraint)
1238 WRITE (output_unit, '(/,T3,A,T60)') &
1239 '--------------------- Becke constraint information ---------------------'
1240 CASE DEFAULT
1241 cpabort("Unknown CDFT constraint.")
1242 END SELECT
1243 DO igroup = 1, SIZE(cdft_control%target)
1244 IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
1245 WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
1246 'Atomic group :', igroup
1247 SELECT CASE (cdft_control%group(igroup)%constraint_type)
1248 CASE (cdft_charge_constraint)
1249 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1250 WRITE (output_unit, '(T3,A,T42,A)') &
1251 'Type of constraint :', adjustr('Charge density constraint (frag.)')
1252 ELSE
1253 WRITE (output_unit, '(T3,A,T50,A)') &
1254 'Type of constraint :', adjustr('Charge density constraint')
1255 END IF
1256 CASE (cdft_magnetization_constraint)
1257 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1258 WRITE (output_unit, '(T3,A,T35,A)') &
1259 'Type of constraint :', adjustr('Magnetization density constraint (frag.)')
1260 ELSE
1261 WRITE (output_unit, '(T3,A,T43,A)') &
1262 'Type of constraint :', adjustr('Magnetization density constraint')
1263 END IF
1264 CASE (cdft_alpha_constraint)
1265 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1266 WRITE (output_unit, '(T3,A,T38,A)') &
1267 'Type of constraint :', adjustr('Alpha spin density constraint (frag.)')
1268 ELSE
1269 WRITE (output_unit, '(T3,A,T46,A)') &
1270 'Type of constraint :', adjustr('Alpha spin density constraint')
1271 END IF
1272 CASE (cdft_beta_constraint)
1273 IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1274 WRITE (output_unit, '(T3,A,T39,A)') &
1275 'Type of constraint :', adjustr('Beta spin density constraint (frag.)')
1276 ELSE
1277 WRITE (output_unit, '(T3,A,T47,A)') &
1278 'Type of constraint :', adjustr('Beta spin density constraint')
1279 END IF
1280 CASE DEFAULT
1281 cpabort("Unknown constraint type.")
1282 END SELECT
1283 WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1284 'Target value of constraint :', cdft_control%target(igroup)
1285 WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1286 'Current value of constraint :', cdft_control%value(igroup)
1287 WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
1288 'Deviation from target :', cdft_control%value(igroup) - cdft_control%target(igroup)
1289 WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1290 'Strength of constraint :', cdft_control%strength(igroup)
1291 END DO
1292 WRITE (output_unit, '(T3,A)') &
1293 '------------------------------------------------------------------------'
1294 END IF
1295
1296 END SUBROUTINE qs_scf_cdft_constraint_info
1297
1298END 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:48
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:473
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::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:905
input_constants::radius_vdw
integer, parameter, public radius_vdw
Definition input_constants.F:644
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:741
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:780
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:780
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:741
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:741
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:772
input_constants::radius_default
integer, parameter, public radius_default
Definition input_constants.F:644
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:741
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:780
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:732
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:644
input_constants::smear_gaussian
integer, parameter, public smear_gaussian
Definition input_constants.F:905
input_constants::shape_function_density
integer, parameter, public shape_function_density
Definition input_constants.F:640
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:732
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:644
input_constants::smear_mv
integer, parameter, public smear_mv
Definition input_constants.F:905
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:640
input_constants::radius_single
integer, parameter, public radius_single
Definition input_constants.F:644
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:741
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:741
input_constants::smear_mp
integer, parameter, public smear_mp
Definition input_constants.F:905
input_constants::becke_cutoff_global
integer, parameter, public becke_cutoff_global
Definition input_constants.F:772
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:780
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:741
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:519
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:136
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:67
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, mimic, 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, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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:530
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:207
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:354
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:399
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:246
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: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:1227
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:904
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:515
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:143
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:188
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:552
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:1045
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:1085
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:631
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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:115
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:157
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
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:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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:125