Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : MODULE 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 :
102 : CONTAINS
103 :
104 : ! **************************************************************************************************
105 : !> \brief writes a summary of information after scf
106 : !> \param output_unit ...
107 : !> \param qs_env ...
108 : ! **************************************************************************************************
109 18248 : 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 18248 : 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 18248 : scf_env=scf_env, qs_charges=qs_charges)
124 :
125 18248 : gapw = dft_control%qs_control%gapw
126 18248 : gapw_xc = dft_control%qs_control%gapw_xc
127 18248 : qmmm = qs_env%qmmm
128 18248 : nelectron_total = scf_env%nelectron
129 :
130 : CALL qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
131 18248 : dft_control, qmmm, qs_env, gapw, gapw_xc)
132 :
133 18248 : 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 18369 : 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 18369 : IF (output_unit > 0) THEN
149 19953 : 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 10587 : nmo=nmo)
155 10587 : IF (dft_control%nspins > 1) THEN
156 2442 : WRITE (UNIT=output_unit, FMT="(/,T2,A,I2)") "Spin", ispin
157 : END IF
158 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
159 10587 : "Number of electrons:", nelectron_spin, &
160 10587 : "Number of occupied orbitals:", homo, &
161 41127 : "Number of molecular orbitals:", nmo
162 : END DO
163 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T71,I10)") &
164 9366 : "Number of orbital functions:", nao
165 : END IF
166 :
167 18369 : 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 651456 : 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 162864 : 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 162864 : 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 162864 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues, umo_eigenvalues
199 : TYPE(admm_type), POINTER :: admm_env
200 162864 : 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 162864 : 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 162864 : 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 162864 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
213 : TYPE(preconditioner_type), POINTER :: local_preconditioner
214 162864 : 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 162864 : CALL timeset(routineN, handle)
219 :
220 162864 : 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 162864 : scf_control=scf_control)
233 :
234 : ! Quick return, if no printout of MO information is requested
235 162864 : dft_section => section_vals_get_subs_vals(input, "DFT")
236 162864 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
237 162864 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
238 162864 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
239 162864 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS_STATS", c_vals=tmpstringlist)
240 :
241 162864 : print_occup_stats = .FALSE.
242 162864 : occup_stats_occ_threshold = 1e-6_dp
243 162864 : IF (SIZE(tmpstringlist) > 0) THEN ! the lone_keyword_c_vals doesn't work as advertised, handle it manually
244 162864 : print_occup_stats = .TRUE.
245 162864 : IF (LEN_TRIM(tmpstringlist(1)) > 0) &
246 162864 : READ (tmpstringlist(1), *) print_occup_stats
247 : END IF
248 162864 : IF (SIZE(tmpstringlist) > 1) &
249 162864 : READ (tmpstringlist(2), *) occup_stats_occ_threshold
250 :
251 162864 : logger => cp_get_default_logger()
252 162864 : print_mo_info = (cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO") /= 0) .OR. final_mos
253 :
254 162864 : IF ((.NOT. print_mo_info) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup .OR. print_occup_stats))) THEN
255 156760 : CALL timestop(handle)
256 156760 : RETURN
257 : END IF
258 :
259 6104 : NULLIFY (fm_struct_tmp)
260 6104 : NULLIFY (mo_coeff)
261 6104 : NULLIFY (mo_eigenvalues)
262 6104 : NULLIFY (mo_set)
263 6104 : NULLIFY (umo_coeff)
264 6104 : NULLIFY (umo_eigenvalues)
265 6104 : NULLIFY (umo_set)
266 :
267 6104 : nspin = dft_control%nspins
268 6104 : nmos_occ = 0
269 :
270 : ! Check, if we have k points
271 6104 : IF (do_kpoints) THEN
272 10 : CALL get_qs_env(qs_env, kpoints=kpoints)
273 10 : nkp = SIZE(kpoints%kp_env)
274 : ELSE
275 6094 : CALL get_qs_env(qs_env, matrix_ks=ks, matrix_s=s)
276 6094 : CPASSERT(ASSOCIATED(ks))
277 6094 : CPASSERT(ASSOCIATED(s))
278 : nkp = 1
279 : END IF
280 :
281 12400 : DO ikp = 1, nkp
282 :
283 6296 : IF (do_kpoints) THEN
284 202 : mos => kpoints%kp_env(ikp)%kpoint_env%mos(1, :)
285 202 : kpoint = ikp
286 : ELSE
287 6094 : CALL get_qs_env(qs_env, matrix_ks=ks, mos=mos)
288 6094 : kpoint = 0 ! Gamma point only
289 : END IF
290 6296 : CPASSERT(ASSOCIATED(mos))
291 :
292 : ! Prepare MO information for printout
293 19002 : DO ispin = 1, nspin
294 :
295 : ! Calculate MO eigenvalues and eigenvector when OT is used
296 6602 : IF (scf_env%method == ot_method_nr) THEN
297 :
298 1876 : solver_method = "OT"
299 :
300 1876 : IF (do_kpoints) THEN
301 0 : CPABORT("The OT method is not implemented for k points")
302 : END IF
303 :
304 1876 : matrix_ks => ks(ispin)%matrix
305 1876 : matrix_s => s(1)%matrix
306 :
307 : ! With ADMM, we have to modify the Kohn-Sham matrix
308 1876 : IF (dft_control%do_admm) THEN
309 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
310 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, matrix_ks)
311 : END IF
312 :
313 1876 : 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 1876 : flexible_electron_count=flexible_electron_count)
324 :
325 : ! Retrieve the index of the last MO for which a printout is requested
326 1876 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
327 1876 : CPASSERT(ASSOCIATED(mo_index_range))
328 1876 : numo = MIN(mo_index_range(2) - homo, nao - homo)
329 :
330 1876 : IF (.NOT. final_mos) THEN
331 1654 : 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 1654 : "method is used"
335 1654 : CPWARN(TRIM(message))
336 : END IF
337 :
338 : ! Calculate the unoccupied MO set (umo_set) with OT if needed
339 1876 : 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 20 : ncol_global=numo)
347 20 : 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 20 : flexible_electron_count=flexible_electron_count)
355 : CALL init_mo_set(mo_set=umo_set, &
356 : fm_struct=fm_struct_tmp, &
357 20 : name="Temporary MO set (unoccupied MOs only)for printout")
358 20 : CALL cp_fm_struct_release(fm_struct_tmp)
359 : CALL get_mo_set(mo_set=umo_set, &
360 : mo_coeff=umo_coeff, &
361 20 : eigenvalues=umo_eigenvalues)
362 :
363 : ! Calculate the MO information for the request MO index range
364 20 : IF (final_mos) THEN
365 : ! Prepare printout of the additional unoccupied MOs when OT is being employed
366 20 : CALL cp_fm_init_random(umo_coeff)
367 : ! The FULL_ALL preconditioner makes not much sense for the unoccupied orbitals
368 20 : NULLIFY (local_preconditioner)
369 20 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
370 20 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
371 20 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
372 0 : 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 20 : 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 20 : do_rotation=.TRUE.)
389 20 : CALL set_mo_occupation(mo_set=umo_set)
390 :
391 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
392 20 : IF (dft_control%do_admm) THEN
393 0 : 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 4726 : solver_method = "TD"
405 4726 : mo_set => mos(ispin)
406 4726 : NULLIFY (umo_set)
407 :
408 : END IF ! OT is used
409 :
410 : ! Print MO information
411 6602 : IF (nspin > 1) THEN
412 306 : SELECT CASE (ispin)
413 : CASE (1)
414 306 : spin = "ALPHA"
415 : CASE (2)
416 306 : spin = "BETA"
417 : CASE DEFAULT
418 612 : CPABORT("Invalid spin")
419 : END SELECT
420 612 : 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 12 : 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), &
427 600 : solver_method=solver_method)
428 : END IF
429 : ELSE
430 5990 : 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 8 : 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 5982 : solver_method=solver_method)
438 : END IF
439 : END IF
440 :
441 52046 : 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 6602 : IF (scf_env%method == ot_method_nr) THEN
445 1876 : IF (ASSOCIATED(umo_set)) THEN
446 20 : CALL deallocate_mo_set(umo_set)
447 20 : DEALLOCATE (umo_set)
448 : END IF
449 1876 : NULLIFY (matrix_ks)
450 1876 : NULLIFY (matrix_s)
451 : END IF
452 12898 : NULLIFY (mo_set)
453 :
454 : END DO ! ispin
455 :
456 : END DO ! k point loop
457 :
458 6104 : 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 0 : extension=".MOLog")
462 0 : IF (iw > 0) THEN
463 0 : IF (SIZE(mos) > 1) THEN
464 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (ALPHA):", nmos_occ(1)
465 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (BETA): ", nmos_occ(2)
466 : ELSE
467 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied: ", nmos_occ(1)
468 : END IF
469 0 : WRITE (UNIT=iw, FMT="(A)") ""
470 : END IF
471 : CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
472 0 : ignore_should_output=print_mo_info)
473 : END IF
474 :
475 6104 : CALL timestop(handle)
476 :
477 162864 : 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 5028 : 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 15084 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
501 5028 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
502 2631 : "outer SCF iter = ", scf_env%outer_scf%iter_count, &
503 5262 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
504 :
505 5028 : IF (outer_loop_converged) THEN
506 3997 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
507 2108 : "outer SCF loop converged in", scf_env%outer_scf%iter_count, &
508 4216 : " iterations or ", total_steps, " steps"
509 : ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
510 1031 : .OR. should_stop) THEN
511 128 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
512 64 : "outer SCF loop FAILED to converge after ", &
513 128 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
514 : END IF
515 :
516 5028 : 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 148047 : 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 148047 : IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
536 75255 : IF (just_energy) THEN
537 : WRITE (UNIT=output_unit, &
538 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
539 5259 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
540 10518 : t2 - t1, energy%total
541 : ELSE
542 67661 : IF ((ABS(scf_env%iter_delta) < 1.0E-8_dp) .OR. &
543 69996 : (ABS(scf_env%iter_delta) >= 1.0E5_dp)) THEN
544 : WRITE (UNIT=output_unit, &
545 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
546 2335 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
547 4670 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
548 : ELSE
549 : WRITE (UNIT=output_unit, &
550 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
551 67661 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
552 135322 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
553 : END IF
554 : END IF
555 : END IF
556 :
557 148047 : END SUBROUTINE qs_scf_loop_info
558 :
559 : ! **************************************************************************************************
560 : !> \brief writes rather detailed summary of densities and energies
561 : !> after the SCF
562 : !> \param output_unit ...
563 : !> \param rho ...
564 : !> \param qs_charges ...
565 : !> \param energy ...
566 : !> \param nelectron_total ...
567 : !> \param dft_control ...
568 : !> \param qmmm ...
569 : !> \param qs_env ...
570 : !> \param gapw ...
571 : !> \param gapw_xc ...
572 : !> \par History
573 : !> 03.2006 created [Joost VandeVondele]
574 : !> 10.2019 print dipole moment [SGh]
575 : !> 11.2022 print SCCS results [MK]
576 : ! **************************************************************************************************
577 18248 : SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
578 : dft_control, qmmm, qs_env, gapw, gapw_xc)
579 : INTEGER, INTENT(IN) :: output_unit
580 : TYPE(qs_rho_type), POINTER :: rho
581 : TYPE(qs_charges_type), POINTER :: qs_charges
582 : TYPE(qs_energy_type), POINTER :: energy
583 : INTEGER, INTENT(IN) :: nelectron_total
584 : TYPE(dft_control_type), POINTER :: dft_control
585 : LOGICAL, INTENT(IN) :: qmmm
586 : TYPE(qs_environment_type), POINTER :: qs_env
587 : LOGICAL, INTENT(IN) :: gapw, gapw_xc
588 :
589 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_scf_summary'
590 :
591 : INTEGER :: bc, handle, ispin, psolver
592 : REAL(kind=dp) :: exc1_energy, exc_energy, &
593 : implicit_ps_ehartree, tot1_h, tot1_s
594 18248 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
595 : TYPE(pw_env_type), POINTER :: pw_env
596 :
597 18248 : NULLIFY (tot_rho_r, pw_env)
598 18248 : CALL timeset(routineN, handle)
599 :
600 18248 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
601 18248 : psolver = pw_env%poisson_env%parameters%solver
602 :
603 18248 : IF (output_unit > 0) THEN
604 9313 : CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
605 9313 : IF (.NOT. (dft_control%qs_control%semi_empirical .OR. &
606 : dft_control%qs_control%xtb .OR. &
607 : dft_control%qs_control%dftb)) THEN
608 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T41,2F20.10))") &
609 5303 : "Electronic density on regular grids: ", &
610 5303 : accurate_sum(tot_rho_r), &
611 5303 : accurate_sum(tot_rho_r) + nelectron_total, &
612 5303 : "Core density on regular grids:", &
613 5303 : qs_charges%total_rho_core_rspace, &
614 10606 : qs_charges%total_rho_core_rspace - REAL(nelectron_total + dft_control%charge, dp)
615 :
616 5303 : IF (dft_control%correct_surf_dip) THEN
617 : WRITE (UNIT=output_unit, FMT="((T3,A,/,T3,A,T41,F20.10))") &
618 5 : "Total dipole moment perpendicular to ", &
619 5 : "the slab [electrons-Angstroem]: ", &
620 10 : qs_env%surface_dipole_moment
621 : END IF
622 :
623 5303 : IF (gapw) THEN
624 759 : tot1_h = qs_charges%total_rho1_hard(1)
625 759 : tot1_s = qs_charges%total_rho1_soft(1)
626 956 : DO ispin = 2, dft_control%nspins
627 197 : tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
628 956 : tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
629 : END DO
630 : WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
631 759 : "Hard and soft densities (Lebedev):", &
632 1518 : tot1_h, tot1_s
633 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
634 759 : "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
635 759 : accurate_sum(tot_rho_r) + tot1_h - tot1_s, &
636 759 : "Total charge density (r-space): ", &
637 : accurate_sum(tot_rho_r) + tot1_h - tot1_s &
638 759 : + qs_charges%total_rho_core_rspace, &
639 759 : "Total Rho_soft + Rho0_soft (g-space):", &
640 1518 : qs_charges%total_rho_gspace
641 : ELSE
642 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
643 4544 : "Total charge density on r-space grids: ", &
644 : accurate_sum(tot_rho_r) + &
645 4544 : qs_charges%total_rho_core_rspace, &
646 4544 : "Total charge density g-space grids: ", &
647 9088 : qs_charges%total_rho_gspace
648 : END IF
649 : END IF
650 9313 : IF (dft_control%qs_control%semi_empirical) THEN
651 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
652 1927 : "Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
653 1927 : "Core Hamiltonian energy [eV]: ", energy%core*evolt, &
654 1927 : "Two-electron integral energy [eV]: ", energy%hartree*evolt, &
655 1927 : "Electronic energy [eV]: ", &
656 3854 : (energy%core + 0.5_dp*energy%hartree)*evolt
657 1927 : IF (energy%dispersion /= 0.0_dp) &
658 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
659 8 : "Dispersion energy [eV]: ", energy%dispersion*evolt
660 7386 : ELSEIF (dft_control%qs_control%dftb) THEN
661 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
662 682 : "Core Hamiltonian energy: ", energy%core, &
663 682 : "Repulsive potential energy: ", energy%repulsive, &
664 682 : "Electronic energy: ", energy%hartree, &
665 1364 : "Dispersion energy: ", energy%dispersion
666 682 : IF (energy%dftb3 /= 0.0_dp) &
667 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
668 136 : "DFTB3 3rd order energy: ", energy%dftb3
669 682 : IF (energy%efield /= 0.0_dp) &
670 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
671 16 : "Electric field interaction energy: ", energy%efield
672 6704 : ELSEIF (dft_control%qs_control%xtb) THEN
673 1401 : IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
674 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
675 0 : "Core Hamiltonian energy: ", energy%core, &
676 0 : "Repulsive potential energy: ", energy%repulsive, &
677 0 : "SRB Correction energy: ", energy%srb, &
678 0 : "Charge equilibration energy: ", energy%eeq, &
679 0 : "Dispersion energy: ", energy%dispersion
680 1401 : ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
681 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
682 1401 : "Core Hamiltonian energy: ", energy%core, &
683 1401 : "Repulsive potential energy: ", energy%repulsive, &
684 1401 : "Electronic energy: ", energy%hartree, &
685 1401 : "DFTB3 3rd order energy: ", energy%dftb3, &
686 2802 : "Dispersion energy: ", energy%dispersion
687 1401 : IF (dft_control%qs_control%xtb_control%xb_interaction) &
688 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
689 1401 : "Correction for halogen bonding: ", energy%xtb_xb_inter
690 0 : ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
691 0 : CPABORT("gfn_typ 2 NYA")
692 : ELSE
693 0 : CPABORT("invalid gfn_typ")
694 : END IF
695 1401 : IF (dft_control%qs_control%xtb_control%do_nonbonded) &
696 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
697 12 : "Correction for nonbonded interactions: ", energy%xtb_nonbonded
698 1401 : IF (energy%efield /= 0.0_dp) &
699 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
700 309 : "Electric field interaction energy: ", energy%efield
701 : ELSE
702 5303 : IF (dft_control%do_admm) THEN
703 435 : exc_energy = energy%exc + energy%exc_aux_fit
704 435 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1 + energy%exc1_aux_fit
705 : ELSE
706 4868 : exc_energy = energy%exc
707 4868 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1
708 : END IF
709 :
710 5303 : IF (psolver .EQ. pw_poisson_implicit) THEN
711 60 : implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
712 60 : bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
713 41 : SELECT CASE (bc)
714 : CASE (MIXED_PERIODIC_BC, MIXED_BC)
715 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
716 41 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
717 41 : "Self energy of the core charge distribution: ", energy%core_self, &
718 41 : "Core Hamiltonian energy: ", energy%core, &
719 41 : "Hartree energy: ", implicit_ps_ehartree, &
720 41 : "Electric enthalpy: ", energy%hartree, &
721 82 : "Exchange-correlation energy: ", exc_energy
722 : CASE (PERIODIC_BC, NEUMANN_BC)
723 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
724 19 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
725 19 : "Self energy of the core charge distribution: ", energy%core_self, &
726 19 : "Core Hamiltonian energy: ", energy%core, &
727 19 : "Hartree energy: ", energy%hartree, &
728 79 : "Exchange-correlation energy: ", exc_energy
729 : END SELECT
730 : ELSE
731 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
732 5243 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
733 5243 : "Self energy of the core charge distribution: ", energy%core_self, &
734 5243 : "Core Hamiltonian energy: ", energy%core, &
735 5243 : "Hartree energy: ", energy%hartree, &
736 10486 : "Exchange-correlation energy: ", exc_energy
737 : END IF
738 5303 : IF (energy%e_hartree /= 0.0_dp) &
739 : WRITE (UNIT=output_unit, FMT="(T3,A,/,T3,A,T56,F25.14)") &
740 44 : "Coulomb Electron-Electron Interaction Energy ", &
741 88 : "- Already included in the total Hartree term ", energy%e_hartree
742 5303 : IF (energy%ex /= 0.0_dp) &
743 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
744 1021 : "Hartree-Fock Exchange energy: ", energy%ex
745 5303 : IF (energy%dispersion /= 0.0_dp) &
746 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
747 142 : "Dispersion energy: ", energy%dispersion
748 5303 : IF (energy%gcp /= 0.0_dp) &
749 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
750 0 : "gCP energy: ", energy%gcp
751 5303 : IF (energy%efield /= 0.0_dp) &
752 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
753 353 : "Electric field interaction energy: ", energy%efield
754 5303 : IF (gapw) THEN
755 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
756 759 : "GAPW| Exc from hard and soft atomic rho1: ", exc1_energy, &
757 1518 : "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
758 : END IF
759 5303 : IF (gapw_xc) THEN
760 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
761 137 : "GAPW_XC| Exc from hard and soft atomic rho1: ", exc1_energy
762 : END IF
763 : END IF
764 9313 : IF (dft_control%smear) THEN
765 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
766 237 : "Electronic entropic energy:", energy%kTS
767 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
768 237 : "Fermi energy:", energy%efermi
769 : END IF
770 9313 : IF (dft_control%dft_plus_u) THEN
771 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
772 48 : "DFT+U energy:", energy%dft_plus_u
773 : END IF
774 9313 : IF (dft_control%do_sccs) THEN
775 6 : WRITE (UNIT=output_unit, FMT="(A)") ""
776 6 : CALL print_sccs_results(energy, dft_control%sccs_control, output_unit)
777 : END IF
778 9313 : IF (qmmm) THEN
779 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
780 1746 : "QM/MM Electrostatic energy: ", energy%qmmm_el
781 1746 : IF (qs_env%qmmm_env_qm%image_charge) THEN
782 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
783 10 : "QM/MM image charge energy: ", energy%image_charge
784 : END IF
785 : END IF
786 9313 : IF (dft_control%qs_control%mulliken_restraint) THEN
787 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
788 3 : "Mulliken restraint energy: ", energy%mulliken
789 : END IF
790 9313 : IF (dft_control%qs_control%semi_empirical) THEN
791 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
792 1927 : "Total energy [eV]: ", energy%total*evolt
793 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
794 1927 : "Atomic reference energy [eV]: ", energy%core_self*evolt, &
795 1927 : "Heat of formation [kcal/mol]: ", &
796 3854 : (energy%total + energy%core_self)*kcalmol
797 : ELSE
798 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
799 7386 : "Total energy: ", energy%total
800 : END IF
801 9313 : IF (qmmm) THEN
802 1746 : IF (qs_env%qmmm_env_qm%image_charge) THEN
803 10 : CALL print_image_coefficients(qs_env%image_coeff, qs_env)
804 : END IF
805 : END IF
806 9313 : CALL m_flush(output_unit)
807 : END IF
808 :
809 18248 : CALL timestop(handle)
810 :
811 18248 : END SUBROUTINE qs_scf_print_scf_summary
812 :
813 : ! **************************************************************************************************
814 : !> \brief collects the 'heavy duty' printing tasks out of the SCF loop
815 : !> \param qs_env ...
816 : !> \param scf_env ...
817 : !> \param para_env ...
818 : !> \par History
819 : !> 03.2006 created [Joost VandeVondele]
820 : ! **************************************************************************************************
821 448107 : SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
822 : TYPE(qs_environment_type), POINTER :: qs_env
823 : TYPE(qs_scf_env_type), POINTER :: scf_env
824 : TYPE(mp_para_env_type), POINTER :: para_env
825 :
826 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_loop_print'
827 :
828 : INTEGER :: after, handle, ic, ispin, iw
829 : LOGICAL :: do_kpoints, omit_headers
830 : REAL(KIND=dp) :: mo_mag_max, mo_mag_min, orthonormality
831 : TYPE(cp_logger_type), POINTER :: logger
832 149369 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
833 : TYPE(dft_control_type), POINTER :: dft_control
834 149369 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
835 : TYPE(qs_rho_type), POINTER :: rho
836 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
837 :
838 298738 : logger => cp_get_default_logger()
839 149369 : CALL timeset(routineN, handle)
840 :
841 : CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
842 149369 : do_kpoints=do_kpoints)
843 :
844 149369 : dft_section => section_vals_get_subs_vals(input, "DFT")
845 149369 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
846 :
847 149369 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
848 320634 : DO ispin = 1, dft_control%nspins
849 :
850 171265 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
851 : dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
852 5562 : CALL get_qs_env(qs_env, rho=rho)
853 5562 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
854 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
855 5562 : extension=".Log")
856 5562 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
857 5562 : after = MIN(MAX(after, 1), 16)
858 11124 : DO ic = 1, SIZE(matrix_p, 2)
859 : CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
860 11124 : output_unit=iw, omit_headers=omit_headers)
861 : END DO
862 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
863 5562 : "PRINT%AO_MATRICES/DENSITY")
864 : END IF
865 :
866 171265 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
867 149369 : dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
868 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
869 4436 : extension=".Log")
870 4436 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
871 4436 : after = MIN(MAX(after, 1), 16)
872 4436 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
873 8872 : DO ic = 1, SIZE(matrix_ks, 2)
874 8872 : IF (dft_control%qs_control%semi_empirical) THEN
875 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
876 4432 : scale=evolt, output_unit=iw, omit_headers=omit_headers)
877 : ELSE
878 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
879 4 : output_unit=iw, omit_headers=omit_headers)
880 : END IF
881 : END DO
882 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
883 4436 : "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
884 : END IF
885 :
886 : END DO
887 :
888 149369 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
889 : scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
890 856 : IF (do_kpoints) THEN
891 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
892 4 : extension=".scfLog")
893 4 : IF (iw > 0) THEN
894 : WRITE (iw, '(T8,A)') &
895 2 : " K-points: Maximum deviation from MO S-orthonormality not determined"
896 : END IF
897 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
898 4 : "PRINT%MO_ORTHONORMALITY")
899 : ELSE
900 852 : CALL get_qs_env(qs_env, mos=mos)
901 852 : IF (scf_env%method == special_diag_method_nr) THEN
902 58 : CALL calculate_orthonormality(orthonormality, mos)
903 : ELSE
904 794 : CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
905 794 : CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
906 : END IF
907 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
908 852 : extension=".scfLog")
909 852 : IF (iw > 0) THEN
910 : WRITE (iw, '(T8,A,T61,E20.4)') &
911 426 : " Maximum deviation from MO S-orthonormality", orthonormality
912 : END IF
913 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
914 852 : "PRINT%MO_ORTHONORMALITY")
915 : END IF
916 : END IF
917 149369 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
918 : scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
919 856 : IF (do_kpoints) THEN
920 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
921 4 : extension=".scfLog")
922 4 : IF (iw > 0) THEN
923 : WRITE (iw, '(T8,A)') &
924 2 : " K-points: Minimum/Maximum MO magnitude not determined"
925 : END IF
926 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
927 4 : "PRINT%MO_MAGNITUDE")
928 : ELSE
929 852 : CALL get_qs_env(qs_env, mos=mos)
930 852 : CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
931 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
932 852 : extension=".scfLog")
933 852 : IF (iw > 0) THEN
934 : WRITE (iw, '(T8,A,T41,2E20.4)') &
935 426 : " Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
936 : END IF
937 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
938 852 : "PRINT%MO_MAGNITUDE")
939 : END IF
940 : END IF
941 :
942 149369 : CALL timestop(handle)
943 :
944 149369 : END SUBROUTINE qs_scf_loop_print
945 :
946 : ! **************************************************************************************************
947 : !> \brief writes CDFT constraint information and optionally CDFT scf loop info
948 : !> \param output_unit where to write the information
949 : !> \param scf_control settings of the SCF loop
950 : !> \param scf_env the env which holds convergence data
951 : !> \param cdft_control the env which holds information about the constraint
952 : !> \param energy the total energy
953 : !> \param total_steps the total number of performed SCF iterations
954 : !> \param should_stop if the calculation should stop
955 : !> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
956 : !> \param cdft_loop logical which determines a CDFT SCF loop is active
957 : !> \par History
958 : !> 12.2015 created [Nico Holmberg]
959 : ! **************************************************************************************************
960 626 : SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
961 : energy, total_steps, should_stop, outer_loop_converged, &
962 : cdft_loop)
963 : INTEGER :: output_unit
964 : TYPE(scf_control_type), POINTER :: scf_control
965 : TYPE(qs_scf_env_type), POINTER :: scf_env
966 : TYPE(cdft_control_type), POINTER :: cdft_control
967 : TYPE(qs_energy_type), POINTER :: energy
968 : INTEGER :: total_steps
969 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
970 : cdft_loop
971 :
972 : REAL(KIND=dp) :: outer_loop_eps
973 :
974 626 : IF (cdft_loop) THEN
975 1622 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
976 512 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
977 274 : "CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
978 548 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
979 512 : IF (outer_loop_converged) THEN
980 270 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
981 153 : "CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
982 306 : " iterations or ", total_steps, " steps"
983 : END IF
984 : IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
985 512 : .AND. .NOT. outer_loop_converged) THEN
986 56 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
987 28 : "CDFT SCF loop FAILED to converge after ", &
988 56 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
989 : END IF
990 : END IF
991 626 : CALL qs_scf_cdft_constraint_info(output_unit, cdft_control)
992 :
993 626 : END SUBROUTINE qs_scf_cdft_info
994 :
995 : ! **************************************************************************************************
996 : !> \brief writes information about the CDFT env
997 : !> \param output_unit where to write the information
998 : !> \param cdft_control the CDFT env that stores information about the constraint calculation
999 : !> \par History
1000 : !> 12.2015 created [Nico Holmberg]
1001 : ! **************************************************************************************************
1002 181 : SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control)
1003 : INTEGER :: output_unit
1004 : TYPE(cdft_control_type), POINTER :: cdft_control
1005 :
1006 181 : IF (output_unit > 0) THEN
1007 : WRITE (output_unit, '(/,A)') &
1008 181 : " ---------------------------------- CDFT --------------------------------------"
1009 : WRITE (output_unit, '(A)') &
1010 181 : " Optimizing a density constraint in an external SCF loop "
1011 181 : WRITE (output_unit, '(A)') " "
1012 196 : SELECT CASE (cdft_control%type)
1013 : CASE (outer_scf_hirshfeld_constraint)
1014 15 : WRITE (output_unit, '(A)') " Type of constraint: Hirshfeld"
1015 : CASE (outer_scf_becke_constraint)
1016 181 : WRITE (output_unit, '(A)') " Type of constraint: Becke"
1017 : END SELECT
1018 181 : WRITE (output_unit, '(A,I8)') " Number of constraints: ", SIZE(cdft_control%group)
1019 181 : WRITE (output_unit, '(A,L8)') " Using fragment densities:", cdft_control%fragment_density
1020 181 : WRITE (output_unit, '(A)') " "
1021 181 : IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
1022 181 : SELECT CASE (cdft_control%constraint_control%optimizer)
1023 : CASE (outer_scf_optimizer_sd)
1024 : WRITE (output_unit, '(A)') &
1025 0 : " Minimizer : SD : steepest descent"
1026 : CASE (outer_scf_optimizer_diis)
1027 : WRITE (output_unit, '(A)') &
1028 5 : " Minimizer : DIIS : direct inversion"
1029 : WRITE (output_unit, '(A)') &
1030 5 : " in the iterative subspace"
1031 : WRITE (output_unit, '(A,I3,A)') &
1032 5 : " using ", &
1033 10 : cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
1034 : CASE (outer_scf_optimizer_bisect)
1035 : WRITE (output_unit, '(A)') &
1036 115 : " Minimizer : BISECT : gradient bisection"
1037 : WRITE (output_unit, '(A,I3)') &
1038 115 : " using a trust count of", &
1039 230 : cdft_control%constraint_control%bisect_trust_count
1040 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
1041 : outer_scf_optimizer_newton_ls)
1042 : CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
1043 60 : cdft_control%constraint_control%optimizer, output_unit)
1044 : CASE (outer_scf_optimizer_secant)
1045 1 : WRITE (output_unit, '(A)') " Minimizer : Secant"
1046 : CASE DEFAULT
1047 181 : CPABORT("")
1048 : END SELECT
1049 : WRITE (output_unit, '(/,A,L7)') &
1050 181 : " Reusing OT preconditioner: ", cdft_control%reuse_precond
1051 181 : IF (cdft_control%reuse_precond) THEN
1052 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1053 0 : " using old preconditioner for up to ", &
1054 0 : cdft_control%max_reuse, " subsequent CDFT SCF"
1055 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1056 0 : " iterations if the relevant loop converged in less than ", &
1057 0 : cdft_control%precond_freq, " steps"
1058 : END IF
1059 196 : SELECT CASE (cdft_control%type)
1060 : CASE (outer_scf_hirshfeld_constraint)
1061 15 : WRITE (output_unit, '(/,A)') " Hirshfeld constraint settings"
1062 15 : WRITE (output_unit, '(A)') " "
1063 15 : SELECT CASE (cdft_control%hirshfeld_control%shape_function)
1064 : CASE (shape_function_gaussian)
1065 : WRITE (output_unit, '(A, A8)') &
1066 13 : " Shape function type: ", "Gaussian"
1067 : WRITE (output_unit, '(A)', ADVANCE='NO') &
1068 13 : " Type of Gaussian: "
1069 13 : SELECT CASE (cdft_control%hirshfeld_control%gaussian_shape)
1070 : CASE (radius_default)
1071 2 : WRITE (output_unit, '(A13)') "Default"
1072 : CASE (radius_covalent)
1073 11 : WRITE (output_unit, '(A13)') "Covalent"
1074 : CASE (radius_single)
1075 0 : WRITE (output_unit, '(A13)') "Fixed radius"
1076 : CASE (radius_vdw)
1077 0 : WRITE (output_unit, '(A13)') "Van der Waals"
1078 : CASE (radius_user)
1079 0 : WRITE (output_unit, '(A13)') "User-defined"
1080 :
1081 : END SELECT
1082 : CASE (shape_function_density)
1083 : WRITE (output_unit, '(A, A8)') &
1084 2 : " Shape function type: ", "Density"
1085 : END SELECT
1086 : CASE (outer_scf_becke_constraint)
1087 166 : WRITE (output_unit, '(/, A)') " Becke constraint settings"
1088 166 : WRITE (output_unit, '(A)') " "
1089 166 : SELECT CASE (cdft_control%becke_control%cutoff_type)
1090 : CASE (becke_cutoff_global)
1091 : WRITE (output_unit, '(A,F8.3,A)') &
1092 97 : " Cutoff for partitioning :", cp_unit_from_cp2k(cdft_control%becke_control%rglobal, &
1093 194 : "angstrom"), " angstrom"
1094 : CASE (becke_cutoff_element)
1095 : WRITE (output_unit, '(A)') &
1096 69 : " Using element specific cutoffs for partitioning"
1097 : END SELECT
1098 : WRITE (output_unit, '(A,L7)') &
1099 166 : " Skipping distant gpoints: ", cdft_control%becke_control%should_skip
1100 : WRITE (output_unit, '(A,L7)') &
1101 166 : " Precompute gradients : ", cdft_control%becke_control%in_memory
1102 166 : WRITE (output_unit, '(A)') " "
1103 166 : IF (cdft_control%becke_control%adjust) &
1104 : WRITE (output_unit, '(A)') &
1105 110 : " Using atomic radii to generate a heteronuclear charge partitioning"
1106 166 : WRITE (output_unit, '(A)') " "
1107 347 : IF (.NOT. cdft_control%becke_control%cavity_confine) THEN
1108 : WRITE (output_unit, '(A)') &
1109 9 : " No confinement is active"
1110 : ELSE
1111 157 : WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
1112 157 : SELECT CASE (cdft_control%becke_control%cavity_shape)
1113 : CASE (radius_single)
1114 : WRITE (output_unit, '(A,F8.4, A)') &
1115 1 : " Type of Gaussian : Fixed radius: ", &
1116 2 : cp_unit_from_cp2k(cdft_control%becke_control%rcavity, "angstrom"), " angstrom"
1117 : CASE (radius_covalent)
1118 : WRITE (output_unit, '(A)') &
1119 1 : " Type of Gaussian : Covalent radius "
1120 : CASE (radius_vdw)
1121 : WRITE (output_unit, '(A)') &
1122 154 : " Type of Gaussian : vdW radius "
1123 : CASE (radius_user)
1124 : WRITE (output_unit, '(A)') &
1125 1 : " Type of Gaussian : User radius "
1126 : END SELECT
1127 : WRITE (output_unit, '(A,ES12.4)') &
1128 157 : " Cavity threshold : ", cdft_control%becke_control%eps_cavity
1129 : END IF
1130 : END SELECT
1131 : WRITE (output_unit, '(/,A)') &
1132 181 : " ---------------------------------- CDFT --------------------------------------"
1133 : END IF
1134 :
1135 181 : END SUBROUTINE qs_scf_cdft_initial_info
1136 :
1137 : ! **************************************************************************************************
1138 : !> \brief writes CDFT constraint information
1139 : !> \param output_unit where to write the information
1140 : !> \param cdft_control the env which holds information about the constraint
1141 : !> \par History
1142 : !> 08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]
1143 : ! **************************************************************************************************
1144 3660 : SUBROUTINE qs_scf_cdft_constraint_info(output_unit, cdft_control)
1145 : INTEGER :: output_unit
1146 : TYPE(cdft_control_type), POINTER :: cdft_control
1147 :
1148 : INTEGER :: igroup
1149 :
1150 3660 : IF (output_unit > 0) THEN
1151 1955 : SELECT CASE (cdft_control%type)
1152 : CASE (outer_scf_hirshfeld_constraint)
1153 : WRITE (output_unit, '(/,T3,A,T60)') &
1154 61 : '------------------- Hirshfeld constraint information -------------------'
1155 : CASE (outer_scf_becke_constraint)
1156 : WRITE (output_unit, '(/,T3,A,T60)') &
1157 1833 : '--------------------- Becke constraint information ---------------------'
1158 : CASE DEFAULT
1159 1894 : CPABORT("Unknown CDFT constraint.")
1160 : END SELECT
1161 4343 : DO igroup = 1, SIZE(cdft_control%target)
1162 2449 : IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
1163 : WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
1164 2449 : 'Atomic group :', igroup
1165 3788 : SELECT CASE (cdft_control%group(igroup)%constraint_type)
1166 : CASE (cdft_charge_constraint)
1167 1339 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1168 : WRITE (output_unit, '(T3,A,T42,A)') &
1169 6 : 'Type of constraint :', ADJUSTR('Charge density constraint (frag.)')
1170 : ELSE
1171 : WRITE (output_unit, '(T3,A,T50,A)') &
1172 1333 : 'Type of constraint :', ADJUSTR('Charge density constraint')
1173 : END IF
1174 : CASE (cdft_magnetization_constraint)
1175 8 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1176 : WRITE (output_unit, '(T3,A,T35,A)') &
1177 6 : 'Type of constraint :', ADJUSTR('Magnetization density constraint (frag.)')
1178 : ELSE
1179 : WRITE (output_unit, '(T3,A,T43,A)') &
1180 2 : 'Type of constraint :', ADJUSTR('Magnetization density constraint')
1181 : END IF
1182 : CASE (cdft_alpha_constraint)
1183 551 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1184 : WRITE (output_unit, '(T3,A,T38,A)') &
1185 0 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint (frag.)')
1186 : ELSE
1187 : WRITE (output_unit, '(T3,A,T46,A)') &
1188 551 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint')
1189 : END IF
1190 : CASE (cdft_beta_constraint)
1191 551 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1192 : WRITE (output_unit, '(T3,A,T39,A)') &
1193 0 : 'Type of constraint :', ADJUSTR('Beta spin density constraint (frag.)')
1194 : ELSE
1195 : WRITE (output_unit, '(T3,A,T47,A)') &
1196 551 : 'Type of constraint :', ADJUSTR('Beta spin density constraint')
1197 : END IF
1198 : CASE DEFAULT
1199 2449 : CPABORT("Unknown constraint type.")
1200 : END SELECT
1201 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1202 2449 : 'Target value of constraint :', cdft_control%target(igroup)
1203 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1204 2449 : 'Current value of constraint :', cdft_control%value(igroup)
1205 : WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
1206 2449 : 'Deviation from target :', cdft_control%value(igroup) - cdft_control%target(igroup)
1207 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1208 4343 : 'Strength of constraint :', cdft_control%strength(igroup)
1209 : END DO
1210 : WRITE (output_unit, '(T3,A)') &
1211 1894 : '------------------------------------------------------------------------'
1212 : END IF
1213 :
1214 3660 : END SUBROUTINE qs_scf_cdft_constraint_info
1215 :
1216 : END MODULE qs_scf_output
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