Line data Source code
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 :
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 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 : ot_precond_full_all_covariant, outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, &
33 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, outer_scf_optimizer_diis, &
34 : outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, outer_scf_optimizer_sd, &
35 : outer_scf_optimizer_secant, radius_covalent, radius_default, radius_single, radius_user, &
36 : radius_vdw, shape_function_density, shape_function_gaussian, smear_fermi_dirac, &
37 : smear_gaussian, 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: get_kpoint_info,&
46 : kpoint_type
47 : USE machine, ONLY: m_flush
48 : USE message_passing, ONLY: mp_para_env_type
49 : USE particle_types, ONLY: particle_type
50 : USE physcon, ONLY: evolt,&
51 : kcalmol
52 : USE preconditioner_types, ONLY: preconditioner_type
53 : USE ps_implicit_types, ONLY: MIXED_BC,&
54 : MIXED_PERIODIC_BC,&
55 : NEUMANN_BC,&
56 : PERIODIC_BC
57 : USE pw_env_types, ONLY: pw_env_type
58 : USE pw_poisson_types, ONLY: pw_poisson_implicit
59 : USE qmmm_image_charge, ONLY: print_image_coefficients
60 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_write
61 : USE qs_cdft_types, ONLY: cdft_control_type
62 : USE qs_charges_types, ONLY: qs_charges_type
63 : USE qs_energy_types, ONLY: qs_energy_type
64 : USE qs_environment_types, ONLY: get_qs_env,&
65 : qs_environment_type
66 : USE qs_kind_types, ONLY: qs_kind_type
67 : USE qs_mo_io, ONLY: write_mo_set_to_output_unit
68 : USE qs_mo_methods, ONLY: calculate_magnitude,&
69 : calculate_orthonormality,&
70 : calculate_subspace_eigenvalues
71 : USE qs_mo_occupation, ONLY: set_mo_occupation
72 : USE qs_mo_types, ONLY: allocate_mo_set,&
73 : deallocate_mo_set,&
74 : get_mo_set,&
75 : init_mo_set,&
76 : mo_set_type
77 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
78 : USE qs_rho_types, ONLY: qs_rho_get,&
79 : qs_rho_type
80 : USE qs_sccs, ONLY: print_sccs_results
81 : USE qs_scf_types, ONLY: ot_method_nr,&
82 : qs_scf_env_type,&
83 : special_diag_method_nr
84 : USE scf_control_types, ONLY: scf_control_type
85 : #include "./base/base_uses.f90"
86 :
87 : IMPLICIT NONE
88 :
89 : PRIVATE
90 :
91 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_output'
92 :
93 : PUBLIC :: qs_scf_loop_info, &
94 : qs_scf_print_summary, &
95 : qs_scf_loop_print, &
96 : qs_scf_outer_loop_info, &
97 : qs_scf_initial_info, &
98 : qs_scf_write_mos, &
99 : qs_scf_cdft_info, &
100 : qs_scf_cdft_initial_info, &
101 : qs_scf_cdft_constraint_info, &
102 : qs_scf_gce_info
103 :
104 : CONTAINS
105 :
106 : ! **************************************************************************************************
107 : !> \brief writes a summary of information after scf
108 : !> \param output_unit ...
109 : !> \param qs_env ...
110 : ! **************************************************************************************************
111 25487 : SUBROUTINE qs_scf_print_summary(output_unit, qs_env)
112 : INTEGER, INTENT(IN) :: output_unit
113 : TYPE(qs_environment_type), POINTER :: qs_env
114 :
115 : INTEGER :: nelectron_total
116 : LOGICAL :: gapw, gapw_xc, qmmm
117 : TYPE(dft_control_type), POINTER :: dft_control
118 : TYPE(qs_charges_type), POINTER :: qs_charges
119 : TYPE(qs_energy_type), POINTER :: energy
120 : TYPE(qs_rho_type), POINTER :: rho
121 : TYPE(qs_scf_env_type), POINTER :: scf_env
122 :
123 25487 : NULLIFY (rho, energy, dft_control, scf_env, qs_charges)
124 : CALL get_qs_env(qs_env=qs_env, rho=rho, energy=energy, dft_control=dft_control, &
125 25487 : scf_env=scf_env, qs_charges=qs_charges)
126 :
127 25487 : gapw = dft_control%qs_control%gapw
128 25487 : gapw_xc = dft_control%qs_control%gapw_xc
129 25487 : qmmm = qs_env%qmmm
130 25487 : nelectron_total = scf_env%nelectron
131 :
132 : CALL qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
133 25487 : dft_control, qmmm, qs_env, gapw, gapw_xc)
134 :
135 25487 : END SUBROUTINE qs_scf_print_summary
136 :
137 : ! **************************************************************************************************
138 : !> \brief writes basic information at the beginning of an scf run
139 : !> \param output_unit ...
140 : !> \param mos ...
141 : !> \param dft_control ...
142 : !> \param ndep ...
143 : ! **************************************************************************************************
144 27069 : SUBROUTINE qs_scf_initial_info(output_unit, mos, dft_control, ndep)
145 : INTEGER :: output_unit
146 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
147 : TYPE(dft_control_type), POINTER :: dft_control
148 : INTEGER, INTENT(IN) :: ndep
149 :
150 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_initial_info'
151 :
152 : INTEGER :: handle, homo, ispin, nao, &
153 : nelectron_spin, nmo
154 :
155 27069 : CALL timeset(routineN, handle)
156 :
157 27069 : IF (output_unit > 0) THEN
158 29369 : DO ispin = 1, dft_control%nspins
159 : CALL get_mo_set(mo_set=mos(ispin), &
160 : homo=homo, &
161 : nelectron=nelectron_spin, &
162 : nao=nao, &
163 15674 : nmo=nmo)
164 15674 : IF (dft_control%nspins > 1) THEN
165 3958 : WRITE (UNIT=output_unit, FMT="(/,T2,A,I2)") "Spin", ispin
166 : END IF
167 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
168 15674 : "Number of electrons:", nelectron_spin, &
169 15674 : "Number of occupied orbitals:", homo, &
170 60717 : "Number of molecular orbitals:", nmo
171 : END DO
172 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
173 13695 : "Number of orbital functions:", nao, &
174 27390 : "Number of independent orbital functions:", nao - ndep
175 : END IF
176 :
177 27069 : CALL timestop(handle)
178 :
179 27069 : END SUBROUTINE qs_scf_initial_info
180 :
181 : ! **************************************************************************************************
182 : !> \brief Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit
183 : !> \param qs_env ...
184 : !> \param scf_env ...
185 : !> \param final_mos ...
186 : !> \par History
187 : !> - Revise MO printout to enable eigenvalues with OT (05.05.2021, MK)
188 : ! **************************************************************************************************
189 1019328 : SUBROUTINE qs_scf_write_mos(qs_env, scf_env, final_mos)
190 : TYPE(qs_environment_type), POINTER :: qs_env
191 : TYPE(qs_scf_env_type), POINTER :: scf_env
192 : LOGICAL, INTENT(IN) :: final_mos
193 :
194 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_write_mos'
195 :
196 : CHARACTER(LEN=2) :: solver_method
197 : CHARACTER(LEN=3*default_string_length) :: message
198 : CHARACTER(LEN=5) :: spin
199 : CHARACTER(LEN=default_string_length), &
200 254832 : DIMENSION(:), POINTER :: tmpstringlist
201 : INTEGER :: handle, homo, ikp, ikp_local, ispin, iw, &
202 : nao, nelectron, nkp, nmo, nmo_occ, &
203 : nspin, numo
204 : INTEGER, DIMENSION(2) :: kp_range, nmos_occ
205 254832 : INTEGER, DIMENSION(:), POINTER :: mo_index_range
206 : LOGICAL :: do_kpoints, do_printout, print_eigvals, &
207 : print_eigvecs, print_mo_info, &
208 : print_occup, print_occup_stats
209 : REAL(KIND=dp) :: flexible_electron_count, maxocc, n_el_f, &
210 : occup_stats_occ_threshold
211 254832 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues, umo_eigenvalues
212 : TYPE(admm_type), POINTER :: admm_env
213 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
214 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
215 : TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
216 : TYPE(cp_logger_type), POINTER :: logger
217 254832 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks, s
218 : TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s, mo_coeff_deriv
219 : TYPE(dft_control_type), POINTER :: dft_control
220 : TYPE(kpoint_type), POINTER :: kpoints
221 254832 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
222 : TYPE(mo_set_type), POINTER :: mo_set, umo_set
223 : TYPE(mp_para_env_type), POINTER :: para_env, para_env_inter_kp
224 254832 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
225 : TYPE(preconditioner_type), POINTER :: local_preconditioner
226 : TYPE(qs_environment_type), POINTER :: cart_overlap_qs_env
227 254832 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
228 : TYPE(scf_control_type), POINTER :: scf_control
229 : TYPE(section_vals_type), POINTER :: dft_section, input
230 :
231 254832 : CALL timeset(routineN, handle)
232 :
233 254832 : CPASSERT(ASSOCIATED(qs_env))
234 :
235 : ! Retrieve the required information for the requested print output
236 : CALL get_qs_env(qs_env, &
237 : blacs_env=blacs_env, &
238 : dft_control=dft_control, &
239 : do_kpoints=do_kpoints, &
240 : input=input, &
241 : qs_kind_set=qs_kind_set, &
242 : para_env=para_env, &
243 : particle_set=particle_set, &
244 254832 : scf_control=scf_control)
245 :
246 : ! Quick return, if no printout of MO information is requested
247 254832 : dft_section => section_vals_get_subs_vals(input, "DFT")
248 254832 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
249 254832 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
250 254832 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
251 254832 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS_STATS", c_vals=tmpstringlist)
252 :
253 254832 : print_occup_stats = .FALSE.
254 254832 : occup_stats_occ_threshold = 1e-6_dp
255 254832 : IF (SIZE(tmpstringlist) > 0) READ (tmpstringlist(1), *) print_occup_stats
256 254832 : IF (SIZE(tmpstringlist) > 1) THEN
257 254824 : READ (tmpstringlist(2), *) occup_stats_occ_threshold
258 : END IF
259 :
260 254832 : logger => cp_get_default_logger()
261 254832 : print_mo_info = (cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO") /= 0)
262 :
263 254832 : IF ((.NOT. print_mo_info) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup .OR. print_occup_stats))) THEN
264 247256 : CALL timestop(handle)
265 247256 : RETURN
266 : END IF
267 :
268 7576 : do_printout = .TRUE.
269 7576 : nspin = dft_control%nspins
270 7576 : nmos_occ = 0
271 :
272 7576 : IF (do_kpoints) THEN
273 22 : CALL get_qs_env(qs_env, kpoints=kpoints)
274 22 : CALL get_kpoint_info(kpoints, nkp=nkp, kp_range=kp_range, para_env_inter_kp=para_env_inter_kp)
275 22 : CPASSERT(ASSOCIATED(para_env_inter_kp))
276 22 : IF (scf_env%method == ot_method_nr) THEN
277 0 : solver_method = "OT"
278 : ELSE
279 22 : solver_method = "TD"
280 : END IF
281 612 : DO ikp = 1, nkp
282 1202 : DO ispin = 1, nspin
283 : ! Optional MO dummies are absent when their pointers are unassociated.
284 590 : NULLIFY (mo_set, cart_overlap_qs_env)
285 590 : nmo_occ = 0
286 590 : IF ((ikp >= kp_range(1)) .AND. (ikp <= kp_range(2))) THEN
287 586 : ikp_local = ikp - kp_range(1) + 1
288 586 : mo_set => kpoints%kp_env(ikp_local)%kpoint_env%mos(1, ispin)
289 586 : IF (print_occup_stats) THEN
290 0 : nmo_occ = COUNT(mo_set%occupation_numbers > occup_stats_occ_threshold)
291 : END IF
292 : END IF
293 590 : IF (print_occup_stats) THEN
294 0 : CALL para_env_inter_kp%max(nmo_occ)
295 0 : nmos_occ(ispin) = MAX(nmos_occ(ispin), nmo_occ)
296 : END IF
297 : IF ((ikp == 1) .AND. (ikp >= kp_range(1)) .AND. &
298 590 : (ikp <= kp_range(2)) .AND. (ispin == 1)) THEN
299 21 : cart_overlap_qs_env => qs_env
300 : END IF
301 1180 : IF (nspin > 1) THEN
302 0 : SELECT CASE (ispin)
303 : CASE (1)
304 0 : spin = "ALPHA"
305 : CASE (2)
306 0 : spin = "BETA"
307 : CASE DEFAULT
308 0 : CPABORT("Invalid spin")
309 : END SELECT
310 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, ikp, &
311 : final_mos=final_mos, spin=TRIM(spin), &
312 : solver_method=solver_method, qs_env=cart_overlap_qs_env, &
313 0 : para_env_inter_kp=para_env_inter_kp)
314 : ELSE
315 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, ikp, &
316 : final_mos=final_mos, solver_method=solver_method, &
317 590 : qs_env=cart_overlap_qs_env, para_env_inter_kp=para_env_inter_kp)
318 : END IF
319 : END DO
320 : END DO
321 : ELSE
322 :
323 7554 : NULLIFY (fm_struct_tmp, mo_coeff, mo_coeff_deriv, mo_eigenvalues, &
324 7554 : mo_set, umo_coeff, umo_eigenvalues, umo_set)
325 :
326 7554 : CALL get_qs_env(qs_env, matrix_ks=ks, matrix_s=s, mos=mos)
327 7554 : CPASSERT(ASSOCIATED(ks))
328 7554 : CPASSERT(ASSOCIATED(s))
329 7554 : CPASSERT(ASSOCIATED(mos))
330 :
331 : ! Prepare MO information for printout
332 12566 : DO ispin = 1, nspin
333 :
334 : ! Calculate MO eigenvalues and eigenvector when OT is used
335 7980 : IF (scf_env%method == ot_method_nr) THEN
336 :
337 3190 : solver_method = "OT"
338 :
339 3190 : IF (final_mos) THEN
340 :
341 222 : matrix_ks => ks(ispin)%matrix
342 222 : matrix_s => s(1)%matrix
343 :
344 : ! With ADMM, we have to modify the Kohn-Sham matrix
345 222 : IF (dft_control%do_admm) THEN
346 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
347 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, matrix_ks)
348 : END IF
349 :
350 222 : mo_set => mos(ispin)
351 : CALL get_mo_set(mo_set=mo_set, &
352 : mo_coeff=mo_coeff, &
353 : eigenvalues=mo_eigenvalues, &
354 : homo=homo, &
355 : maxocc=maxocc, &
356 : nelectron=nelectron, &
357 : n_el_f=n_el_f, &
358 : nao=nao, &
359 : nmo=nmo, &
360 222 : flexible_electron_count=flexible_electron_count)
361 :
362 222 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
363 222 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
364 : ELSE
365 0 : mo_coeff_deriv => NULL()
366 : END IF
367 :
368 : ! Update the eigenvalues of the occupied orbitals
369 : CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
370 : ks_matrix=matrix_ks, &
371 : evals_arg=mo_eigenvalues, &
372 222 : co_rotate_dbcsr=mo_coeff_deriv)
373 222 : CALL set_mo_occupation(mo_set=mo_set)
374 :
375 : ! Retrieve the index of the last MO for which a printout is requested
376 222 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
377 222 : CPASSERT(ASSOCIATED(mo_index_range))
378 222 : IF (mo_index_range(2) < 0) THEN
379 0 : numo = nao - homo
380 : ELSE
381 222 : numo = MIN(mo_index_range(2) - homo, nao - homo)
382 : END IF
383 :
384 : ! Calculate the unoccupied MO set (umo_set) with OT if needed
385 222 : IF (numo > 0) THEN
386 :
387 : ! Create temporary virtual MO set for printout
388 : CALL cp_fm_struct_create(fm_struct_tmp, &
389 : context=blacs_env, &
390 : para_env=para_env, &
391 : nrow_global=nao, &
392 20 : ncol_global=numo)
393 20 : ALLOCATE (umo_set)
394 : CALL allocate_mo_set(mo_set=umo_set, &
395 : nao=nao, &
396 : nmo=numo, &
397 : nelectron=0, &
398 : n_el_f=n_el_f, &
399 : maxocc=maxocc, &
400 20 : flexible_electron_count=flexible_electron_count)
401 : CALL init_mo_set(mo_set=umo_set, &
402 : fm_struct=fm_struct_tmp, &
403 20 : name="Temporary MO set (unoccupied MOs only) for printout")
404 20 : CALL cp_fm_struct_release(fm_struct_tmp)
405 : CALL get_mo_set(mo_set=umo_set, &
406 : mo_coeff=umo_coeff, &
407 20 : eigenvalues=umo_eigenvalues)
408 :
409 : ! Prepare printout of the additional unoccupied MOs when OT is being employed
410 20 : CALL cp_fm_init_random(umo_coeff)
411 :
412 : ! FULL_ALL has column-dependent occupied-state weights and cannot be reused here.
413 20 : NULLIFY (local_preconditioner)
414 20 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
415 20 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
416 20 : IF (local_preconditioner%in_use == ot_precond_full_all .OR. &
417 : local_preconditioner%in_use == ot_precond_full_all_covariant) THEN
418 0 : NULLIFY (local_preconditioner)
419 : END IF
420 : END IF
421 :
422 : ! Calculate the MO information for the request MO index range
423 : CALL ot_eigensolver(matrix_h=matrix_ks, &
424 : matrix_s=matrix_s, &
425 : matrix_c_fm=umo_coeff, &
426 : matrix_orthogonal_space_fm=mo_coeff, &
427 : eps_gradient=scf_control%eps_lumos, &
428 : preconditioner=local_preconditioner, &
429 : iter_max=scf_control%max_iter_lumos, &
430 20 : size_ortho_space=nmo)
431 :
432 : CALL calculate_subspace_eigenvalues(orbitals=umo_coeff, &
433 : ks_matrix=matrix_ks, &
434 20 : evals_arg=umo_eigenvalues)
435 20 : CALL set_mo_occupation(mo_set=umo_set)
436 :
437 : END IF ! numo > 0
438 :
439 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
440 222 : IF (dft_control%do_admm) THEN
441 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
442 : END IF
443 :
444 : ELSE
445 :
446 : message = "The MO information is only calculated after SCF convergence "// &
447 2968 : "is achieved when the orbital transformation (OT) method is used"
448 2968 : CPWARN(TRIM(message))
449 2968 : do_printout = .FALSE.
450 2968 : EXIT
451 :
452 : END IF ! final MOs / gamma OT
453 :
454 : ELSE
455 :
456 4790 : solver_method = "TD"
457 4790 : mo_set => mos(ispin)
458 4790 : NULLIFY (umo_set)
459 :
460 : END IF ! OT is used
461 :
462 : ! Print MO information
463 5012 : NULLIFY (cart_overlap_qs_env)
464 5012 : IF (ispin == 1) cart_overlap_qs_env => qs_env
465 5012 : IF (nspin > 1) THEN
466 426 : SELECT CASE (ispin)
467 : CASE (1)
468 426 : spin = "ALPHA"
469 : CASE (2)
470 426 : spin = "BETA"
471 : CASE DEFAULT
472 852 : CPABORT("Invalid spin")
473 : END SELECT
474 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, 0, &
475 : final_mos=final_mos, spin=TRIM(spin), solver_method=solver_method, &
476 852 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
477 : ELSE
478 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, 0, &
479 : final_mos=final_mos, solver_method=solver_method, &
480 4160 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
481 : END IF
482 :
483 5012 : IF (print_occup_stats) nmos_occ(ispin) = MAX(nmos_occ(ispin), &
484 32 : COUNT(mo_set%occupation_numbers > occup_stats_occ_threshold))
485 :
486 : ! Deallocate temporary objects needed for OT
487 5012 : IF (scf_env%method == ot_method_nr) THEN
488 222 : IF (ASSOCIATED(umo_set)) THEN
489 20 : CALL deallocate_mo_set(umo_set)
490 20 : DEALLOCATE (umo_set)
491 : END IF
492 222 : NULLIFY (matrix_ks)
493 222 : NULLIFY (matrix_s)
494 : END IF
495 9598 : NULLIFY (mo_set)
496 :
497 : END DO ! ispin
498 : END IF
499 :
500 7576 : IF (do_printout .AND. print_mo_info .AND. print_occup_stats) THEN
501 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
502 : ignore_should_output=print_mo_info, &
503 8 : extension=".MOLog")
504 8 : IF (iw > 0) THEN
505 4 : IF (nspin > 1) THEN
506 4 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (ALPHA):", nmos_occ(1)
507 4 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (BETA): ", nmos_occ(2)
508 : ELSE
509 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied: ", nmos_occ(1)
510 : END IF
511 4 : WRITE (UNIT=iw, FMT="(A)") ""
512 : END IF
513 : CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
514 8 : ignore_should_output=print_mo_info)
515 : END IF
516 :
517 7576 : CALL timestop(handle)
518 :
519 254832 : END SUBROUTINE qs_scf_write_mos
520 :
521 : ! **************************************************************************************************
522 : !> \brief writes basic information obtained in a scf outer loop step
523 : !> \param output_unit ...
524 : !> \param scf_control ...
525 : !> \param scf_env ...
526 : !> \param energy ...
527 : !> \param total_steps ...
528 : !> \param should_stop ...
529 : !> \param outer_loop_converged ...
530 : ! **************************************************************************************************
531 5603 : SUBROUTINE qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
532 : energy, total_steps, should_stop, outer_loop_converged)
533 : INTEGER :: output_unit
534 : TYPE(scf_control_type), POINTER :: scf_control
535 : TYPE(qs_scf_env_type), POINTER :: scf_env
536 : TYPE(qs_energy_type), POINTER :: energy
537 : INTEGER :: total_steps
538 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged
539 :
540 : REAL(KIND=dp) :: outer_loop_eps
541 :
542 11206 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
543 5603 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
544 2922 : "outer SCF iter = ", scf_env%outer_scf%iter_count, &
545 5844 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
546 :
547 5603 : IF (outer_loop_converged) THEN
548 4595 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
549 2411 : "outer SCF loop converged in", scf_env%outer_scf%iter_count, &
550 4822 : " iterations or ", total_steps, " steps"
551 : ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
552 1008 : .OR. should_stop) THEN
553 102 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
554 51 : "outer SCF loop FAILED to converge after ", &
555 102 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
556 : END IF
557 :
558 5603 : END SUBROUTINE qs_scf_outer_loop_info
559 :
560 : ! **************************************************************************************************
561 : !> \brief writes basic information obtained in a scf step
562 : !> \param scf_env ...
563 : !> \param output_unit ...
564 : !> \param just_energy ...
565 : !> \param t1 ...
566 : !> \param t2 ...
567 : !> \param energy ...
568 : !> \param adiis_verbose whether to print per-iteration ADIIS diagnostics
569 : ! **************************************************************************************************
570 235759 : SUBROUTINE qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy, adiis_verbose)
571 :
572 : TYPE(qs_scf_env_type), POINTER :: scf_env
573 : INTEGER :: output_unit
574 : LOGICAL, INTENT(IN) :: just_energy
575 : REAL(KIND=dp) :: t1, t2
576 : TYPE(qs_energy_type), POINTER :: energy
577 : LOGICAL, INTENT(IN) :: adiis_verbose
578 :
579 235759 : IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
580 118833 : IF (just_energy) THEN
581 : WRITE (UNIT=output_unit, &
582 : FMT="(T2,A,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
583 8590 : " -", TRIM(scf_env%iter_method), scf_env%iter_param, t2 - t1, energy%total
584 : ELSE
585 100222 : IF ((ABS(scf_env%iter_delta) < 1.0E-8_dp) .OR. &
586 110243 : (ABS(scf_env%iter_delta) >= 1.0E5_dp)) THEN
587 : WRITE (UNIT=output_unit, &
588 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
589 10021 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
590 20042 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
591 : ELSE
592 : WRITE (UNIT=output_unit, &
593 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
594 100222 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
595 200444 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
596 : END IF
597 110243 : IF (adiis_verbose) THEN
598 0 : IF (scf_env%adiis_shift > 0.0_dp) THEN
599 : WRITE (UNIT=output_unit, FMT="(T4,A,ES11.3,A,F5.2,A,I3)") &
600 0 : "ADIIS shift parameter [Ha]=", scf_env%adiis_shift, &
601 0 : " CDIIS weight=", scf_env%scf_subspace_buffer%diis_weight, &
602 0 : " history=", scf_env%scf_subspace_buffer%nstored
603 : END IF
604 0 : IF (scf_env%raw_map_delta_valid) THEN
605 : WRITE (UNIT=output_unit, FMT="(T4,A,ES11.3,A,ES11.3)") &
606 0 : "ADIIS metrics: step_norm=", scf_env%step_norm, &
607 0 : " raw_map_delta=", scf_env%raw_map_delta
608 : END IF
609 :
610 : END IF
611 : END IF
612 : END IF
613 :
614 235759 : END SUBROUTINE qs_scf_loop_info
615 :
616 : ! **************************************************************************************************
617 : !> \brief writes rather detailed summary of densities and energies
618 : !> after the SCF
619 : !> \param output_unit ...
620 : !> \param rho ...
621 : !> \param qs_charges ...
622 : !> \param energy ...
623 : !> \param nelectron_total ...
624 : !> \param dft_control ...
625 : !> \param qmmm ...
626 : !> \param qs_env ...
627 : !> \param gapw ...
628 : !> \param gapw_xc ...
629 : !> \par History
630 : !> 03.2006 created [Joost VandeVondele]
631 : !> 10.2019 print dipole moment [SGh]
632 : !> 11.2022 print SCCS results [MK]
633 : ! **************************************************************************************************
634 25487 : SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
635 : dft_control, qmmm, qs_env, gapw, gapw_xc)
636 : INTEGER, INTENT(IN) :: output_unit
637 : TYPE(qs_rho_type), POINTER :: rho
638 : TYPE(qs_charges_type), POINTER :: qs_charges
639 : TYPE(qs_energy_type), POINTER :: energy
640 : INTEGER, INTENT(IN) :: nelectron_total
641 : TYPE(dft_control_type), POINTER :: dft_control
642 : LOGICAL, INTENT(IN) :: qmmm
643 : TYPE(qs_environment_type), POINTER :: qs_env
644 : LOGICAL, INTENT(IN) :: gapw, gapw_xc
645 :
646 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_scf_summary'
647 :
648 : INTEGER :: bc, handle, ispin, psolver
649 : REAL(kind=dp) :: e_extrapolated, exc1_energy, exc_energy, &
650 : implicit_ps_ehartree, tot1_h, tot1_s
651 25487 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
652 : TYPE(pw_env_type), POINTER :: pw_env
653 : TYPE(scf_control_type), POINTER :: scf_control
654 :
655 25487 : NULLIFY (tot_rho_r, pw_env)
656 25487 : CALL timeset(routineN, handle)
657 :
658 25487 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, scf_control=scf_control)
659 25487 : psolver = pw_env%poisson_env%parameters%solver
660 :
661 25487 : IF (output_unit > 0) THEN
662 12914 : CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
663 12914 : IF (.NOT. (dft_control%qs_control%semi_empirical .OR. &
664 : dft_control%qs_control%xtb .OR. &
665 : dft_control%qs_control%dftb)) THEN
666 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T41,2F20.10))") &
667 6641 : "Electronic density on regular grids: ", &
668 6641 : accurate_sum(tot_rho_r), &
669 6641 : accurate_sum(tot_rho_r) + nelectron_total, &
670 6641 : "Core density on regular grids:", &
671 6641 : qs_charges%total_rho_core_rspace, &
672 : qs_charges%total_rho_core_rspace + &
673 : qs_charges%total_rho1_hard_nuc - &
674 13282 : REAL(nelectron_total + dft_control%charge, dp)
675 :
676 6641 : IF (dft_control%correct_surf_dip) THEN
677 : WRITE (UNIT=output_unit, FMT="((T3,A,/,T3,A,T41,F20.10))") &
678 5 : "Total dipole moment perpendicular to ", &
679 5 : "the slab [electrons-Angstroem]: ", &
680 10 : qs_env%surface_dipole_moment
681 : WRITE (UNIT=output_unit, FMT="((T3,A,/,T3,A,T41,F20.10))") &
682 5 : "Position of the dipole ", &
683 5 : "correction plane [Angstroem]: ", &
684 10 : qs_env%surface_dipole_ref_pos
685 : WRITE (UNIT=output_unit, FMT="((T3,A,/,T3,A,T41,2F20.10))") &
686 5 : "Vacuum level below/above the ", &
687 5 : "dipole correction plane [eV]: ", &
688 10 : qs_env%vacuum_level_below, qs_env%vacuum_level_above
689 : END IF
690 :
691 6641 : IF (gapw) THEN
692 1236 : tot1_h = qs_charges%total_rho1_hard(1)
693 1236 : tot1_s = qs_charges%total_rho1_soft(1)
694 1468 : DO ispin = 2, dft_control%nspins
695 232 : tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
696 1468 : tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
697 : END DO
698 : WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
699 1236 : "Hard and soft densities (Lebedev):", &
700 2472 : tot1_h, tot1_s
701 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
702 1236 : "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
703 1236 : accurate_sum(tot_rho_r) + tot1_h - tot1_s, &
704 1236 : "Total charge density (r-space): ", &
705 : accurate_sum(tot_rho_r) + tot1_h - tot1_s &
706 : + qs_charges%total_rho_core_rspace &
707 2472 : + qs_charges%total_rho1_hard_nuc
708 1236 : IF (qs_charges%total_rho1_hard_nuc /= 0.0_dp) THEN
709 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
710 4 : "Total CNEO nuc. char. den. (Lebedev): ", &
711 4 : qs_charges%total_rho1_hard_nuc, &
712 4 : "Total CNEO soft char. den. (Lebedev): ", &
713 4 : qs_charges%total_rho1_soft_nuc_lebedev, &
714 4 : "Total CNEO soft char. den. (r-space): ", &
715 4 : qs_charges%total_rho1_soft_nuc_rspace, &
716 4 : "Total soft Rho_e+n+0 (g-space):", &
717 8 : qs_charges%total_rho_gspace
718 : ELSE
719 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
720 1232 : "Total Rho_soft + Rho0_soft (g-space):", &
721 2464 : qs_charges%total_rho_gspace
722 : END IF
723 : ! only add total_rho1_hard_nuc for gapw as cneo requires gapw
724 : ELSE
725 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
726 5405 : "Total charge density on r-space grids: ", &
727 : accurate_sum(tot_rho_r) + &
728 5405 : qs_charges%total_rho_core_rspace, &
729 5405 : "Total charge density g-space grids: ", &
730 10810 : qs_charges%total_rho_gspace
731 : END IF
732 : END IF
733 12914 : IF (dft_control%qs_control%semi_empirical) THEN
734 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
735 1917 : "Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
736 1917 : "Core Hamiltonian energy [eV]: ", energy%core*evolt, &
737 1917 : "Two-electron integral energy [eV]: ", energy%hartree*evolt, &
738 1917 : "Electronic energy [eV]: ", &
739 3834 : (energy%core + 0.5_dp*energy%hartree)*evolt
740 1917 : IF (energy%dispersion /= 0.0_dp) THEN
741 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
742 8 : "Dispersion energy [eV]: ", energy%dispersion*evolt
743 : END IF
744 10997 : ELSE IF (dft_control%qs_control%dftb) THEN
745 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
746 1187 : "Core Hamiltonian energy: ", energy%core, &
747 1187 : "Repulsive potential energy: ", energy%repulsive, &
748 1187 : "Electronic energy: ", energy%hartree, &
749 2374 : "Dispersion energy: ", energy%dispersion
750 1187 : IF (energy%dftb3 /= 0.0_dp) THEN
751 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
752 377 : "DFTB3 3rd order energy: ", energy%dftb3
753 : END IF
754 1187 : IF (energy%efield /= 0.0_dp) THEN
755 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
756 16 : "Electric field interaction energy: ", energy%efield
757 : END IF
758 9810 : ELSE IF (dft_control%qs_control%xtb) THEN
759 3169 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
760 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
761 1309 : "Core Hamiltonian energy: ", energy%core, &
762 1309 : "Repulsive potential energy: ", energy%repulsive, &
763 1309 : "Electrostatic energy: ", energy%el_stat, &
764 1309 : "Self-consistent dispersion energy: ", energy%dispersion_sc, &
765 1309 : "Non-self consistent dispersion energy: ", energy%dispersion, &
766 2618 : "Correction for halogen bonding: ", energy%xtb_xb_inter
767 : ELSE
768 1860 : IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
769 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
770 0 : "Core Hamiltonian energy: ", energy%core, &
771 0 : "Repulsive potential energy: ", energy%repulsive, &
772 0 : "SRB Correction energy: ", energy%srb, &
773 0 : "Charge equilibration energy: ", energy%eeq, &
774 0 : "Dispersion energy: ", energy%dispersion
775 1860 : ELSE IF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
776 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
777 1860 : "Core Hamiltonian energy: ", energy%core, &
778 1860 : "Repulsive potential energy: ", energy%repulsive, &
779 1860 : "Electronic energy: ", energy%hartree, &
780 1860 : "DFTB3 3rd order energy: ", energy%dftb3, &
781 3720 : "Dispersion energy: ", energy%dispersion
782 1860 : IF (dft_control%qs_control%xtb_control%xb_interaction) THEN
783 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
784 1825 : "Correction for halogen bonding: ", energy%xtb_xb_inter
785 : END IF
786 0 : ELSE IF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
787 0 : CPABORT("gfn_typ 2 NYA")
788 : ELSE
789 0 : CPABORT("invalid gfn_typ")
790 : END IF
791 : END IF
792 3169 : IF (dft_control%qs_control%xtb_control%do_nonbonded) THEN
793 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
794 12 : "Correction for nonbonded interactions: ", energy%xtb_nonbonded
795 : END IF
796 3169 : IF (energy%efield /= 0.0_dp) THEN
797 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
798 406 : "Electric field interaction energy: ", energy%efield
799 : END IF
800 : ELSE
801 6641 : IF (dft_control%do_admm) THEN
802 556 : exc_energy = energy%exc + energy%exc_aux_fit
803 556 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1 + energy%exc1_aux_fit
804 : ELSE
805 6085 : exc_energy = energy%exc
806 6085 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1
807 : END IF
808 :
809 6641 : IF (psolver == pw_poisson_implicit) THEN
810 60 : implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
811 60 : bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
812 41 : SELECT CASE (bc)
813 : CASE (MIXED_PERIODIC_BC, MIXED_BC)
814 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
815 41 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
816 41 : "Self energy of the core charge distribution: ", energy%core_self, &
817 41 : "Core Hamiltonian energy: ", energy%core, &
818 41 : "Hartree energy: ", implicit_ps_ehartree, &
819 41 : "Electric enthalpy: ", energy%hartree, &
820 82 : "Exchange-correlation energy: ", exc_energy
821 : CASE (PERIODIC_BC, NEUMANN_BC)
822 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
823 19 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
824 19 : "Self energy of the core charge distribution: ", energy%core_self, &
825 19 : "Core Hamiltonian energy: ", energy%core, &
826 19 : "Hartree energy: ", energy%hartree, &
827 79 : "Exchange-correlation energy: ", exc_energy
828 : END SELECT
829 : ELSE
830 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
831 6581 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
832 6581 : "Self energy of the core charge distribution: ", energy%core_self, &
833 6581 : "Core Hamiltonian energy: ", energy%core, &
834 6581 : "Hartree energy: ", energy%hartree, &
835 13162 : "Exchange-correlation energy: ", exc_energy
836 : END IF
837 6641 : IF (energy%e_hartree /= 0.0_dp) THEN
838 : WRITE (UNIT=output_unit, FMT="(T3,A,/,T3,A,T56,F25.14)") &
839 44 : "Coulomb Electron-Electron Interaction Energy ", &
840 88 : "- Already included in the total Hartree term ", energy%e_hartree
841 : END IF
842 6641 : IF (energy%ex /= 0.0_dp) THEN
843 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
844 1261 : "Hartree-Fock Exchange energy: ", energy%ex
845 : END IF
846 6641 : IF (energy%dispersion /= 0.0_dp) THEN
847 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
848 227 : "Dispersion energy: ", energy%dispersion
849 : END IF
850 6641 : IF (energy%gcp /= 0.0_dp) THEN
851 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
852 3 : "gCP energy: ", energy%gcp
853 : END IF
854 6641 : IF (energy%efield /= 0.0_dp) THEN
855 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
856 518 : "Electric field interaction energy: ", energy%efield
857 : END IF
858 6641 : IF (gapw) THEN
859 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
860 1236 : "GAPW| Exc from hard and soft atomic rho1: ", exc1_energy, &
861 2472 : "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
862 : END IF
863 6641 : IF (gapw_xc) THEN
864 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
865 226 : "GAPW_XC| Exc from hard and soft atomic rho1: ", exc1_energy
866 : END IF
867 6641 : IF (energy%core_cneo /= 0.0_dp) THEN
868 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
869 4 : "CNEO| quantum nuclear core energy: ", energy%core_cneo
870 : END IF
871 : END IF
872 12914 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
873 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
874 2 : "Electronic entropic energy:", energy%kTS
875 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
876 2 : "Fermi energy:", energy%efermi
877 : END IF
878 12914 : IF (dft_control%smear) THEN
879 1705 : SELECT CASE (scf_control%smear%method)
880 : CASE (smear_gaussian, smear_mp, smear_mv)
881 : ! kTS does not have physical meaning in these smearing methods
882 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
883 66 : "Smearing free energy correction:", energy%kTS
884 : CASE DEFAULT
885 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
886 1639 : "Electronic entropic energy:", energy%kTS
887 : END SELECT
888 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
889 1639 : "Fermi energy:", energy%efermi
890 : END IF
891 12914 : IF (dft_control%dft_plus_u) THEN
892 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
893 192 : "DFT+U energy:", energy%dft_plus_u
894 : END IF
895 12914 : IF (dft_control%do_sccs) THEN
896 7 : WRITE (UNIT=output_unit, FMT="(A)") ""
897 7 : CALL print_sccs_results(energy, dft_control%sccs_control, output_unit)
898 : END IF
899 12914 : IF (qmmm) THEN
900 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
901 1857 : "QM/MM Electrostatic energy: ", energy%qmmm_el
902 1857 : IF (qs_env%qmmm_env_qm%image_charge) THEN
903 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
904 10 : "QM/MM image charge energy: ", energy%image_charge
905 : END IF
906 : END IF
907 12914 : IF (dft_control%qs_control%mulliken_restraint) THEN
908 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
909 3 : "Mulliken restraint energy: ", energy%mulliken
910 : END IF
911 12914 : IF (dft_control%qs_control%semi_empirical) THEN
912 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
913 1917 : "Total energy [eV]: ", energy%total*evolt
914 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
915 1917 : "Atomic reference energy [eV]: ", energy%core_self*evolt, &
916 1917 : "Heat of formation [kcal/mol]: ", &
917 3834 : (energy%total + energy%core_self)*kcalmol
918 : ELSE
919 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
920 10997 : "Total energy: ", energy%total
921 10997 : IF (dft_control%smear) THEN
922 3205 : SELECT CASE (scf_control%smear%method)
923 : CASE (smear_fermi_dirac)
924 1566 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
925 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
926 1566 : "Total energy (extrapolated to T->0): ", e_extrapolated
927 1566 : IF (scf_control%gce%do_gce) THEN
928 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
929 1 : "GCE work function [eV]: ", scf_control%gce%prev_workfunction*evolt
930 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,ES25.10))") &
931 1 : "GCE WF-TWF [eV]: ", (scf_control%gce%prev_workfunction - &
932 2 : scf_control%gce%target_workfunction)*evolt
933 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
934 1 : "GCE charge [e]: ", dft_control%pcc_control%charge
935 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
936 1 : "GCE free energy: ", (dft_control%pcc_control%charge + dft_control%charge) &
937 2 : *scf_control%gce%prev_workfunction*evolt
938 : END IF
939 : CASE (smear_gaussian)
940 62 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
941 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
942 1639 : "Total energy (extrapolated to sigma->0): ", e_extrapolated
943 : CASE (smear_mp, smear_mv)
944 : ! Sigma->0 extrapolation does not apply to MP or MV method.
945 : END SELECT
946 : END IF
947 : END IF
948 12914 : IF (qmmm) THEN
949 1857 : IF (qs_env%qmmm_env_qm%image_charge) THEN
950 10 : CALL print_image_coefficients(qs_env%image_coeff, qs_env)
951 : END IF
952 : END IF
953 12914 : CALL m_flush(output_unit)
954 : END IF
955 :
956 25487 : CALL timestop(handle)
957 :
958 25487 : END SUBROUTINE qs_scf_print_scf_summary
959 :
960 : ! **************************************************************************************************
961 : !> \brief collects the 'heavy duty' printing tasks out of the SCF loop
962 : !> \param qs_env ...
963 : !> \param scf_env ...
964 : !> \param para_env ...
965 : !> \par History
966 : !> 03.2006 created [Joost VandeVondele]
967 : ! **************************************************************************************************
968 715887 : SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
969 : TYPE(qs_environment_type), POINTER :: qs_env
970 : TYPE(qs_scf_env_type), POINTER :: scf_env
971 : TYPE(mp_para_env_type), POINTER :: para_env
972 :
973 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_loop_print'
974 :
975 : INTEGER :: after, handle, ic, ispin, iw
976 : LOGICAL :: do_kpoints, omit_headers
977 : REAL(KIND=dp) :: mo_mag_max, mo_mag_min, orthonormality
978 : TYPE(cp_logger_type), POINTER :: logger
979 238629 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
980 : TYPE(dft_control_type), POINTER :: dft_control
981 238629 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
982 : TYPE(qs_rho_type), POINTER :: rho
983 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
984 :
985 477258 : logger => cp_get_default_logger()
986 238629 : CALL timeset(routineN, handle)
987 :
988 : CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
989 238629 : do_kpoints=do_kpoints)
990 :
991 238629 : dft_section => section_vals_get_subs_vals(input, "DFT")
992 238629 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
993 :
994 238629 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
995 514931 : DO ispin = 1, dft_control%nspins
996 :
997 276302 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
998 : dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
999 6884 : CALL get_qs_env(qs_env, rho=rho)
1000 6884 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
1001 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
1002 6884 : extension=".Log")
1003 6884 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
1004 6884 : after = MIN(MAX(after, 1), 16)
1005 13768 : DO ic = 1, SIZE(matrix_p, 2)
1006 : CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
1007 13768 : output_unit=iw, omit_headers=omit_headers)
1008 : END DO
1009 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
1010 6884 : "PRINT%AO_MATRICES/DENSITY")
1011 : END IF
1012 :
1013 276302 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1014 238629 : dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
1015 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
1016 5758 : extension=".Log")
1017 5758 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
1018 5758 : after = MIN(MAX(after, 1), 16)
1019 5758 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
1020 11516 : DO ic = 1, SIZE(matrix_ks, 2)
1021 11516 : IF (dft_control%qs_control%semi_empirical) THEN
1022 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
1023 5754 : scale=evolt, output_unit=iw, omit_headers=omit_headers)
1024 : ELSE
1025 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
1026 4 : output_unit=iw, omit_headers=omit_headers)
1027 : END IF
1028 : END DO
1029 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
1030 5758 : "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
1031 : END IF
1032 :
1033 : END DO
1034 :
1035 238629 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1036 : scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
1037 1190 : IF (do_kpoints) THEN
1038 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
1039 16 : extension=".scfLog")
1040 16 : IF (iw > 0) THEN
1041 : WRITE (iw, '(T8,A)') &
1042 8 : " K-points: Maximum deviation from MO S-orthonormality not determined"
1043 : END IF
1044 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1045 16 : "PRINT%MO_ORTHONORMALITY")
1046 : ELSE
1047 1174 : CALL get_qs_env(qs_env, mos=mos)
1048 1174 : IF (scf_env%method == special_diag_method_nr) THEN
1049 58 : CALL calculate_orthonormality(orthonormality, mos)
1050 : ELSE
1051 1116 : CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
1052 1116 : CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
1053 : END IF
1054 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
1055 1174 : extension=".scfLog")
1056 1174 : IF (iw > 0) THEN
1057 : WRITE (iw, '(T8,A,T61,E20.4)') &
1058 587 : " Maximum deviation from MO S-orthonormality", orthonormality
1059 : END IF
1060 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1061 1174 : "PRINT%MO_ORTHONORMALITY")
1062 : END IF
1063 : END IF
1064 238629 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1065 : scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
1066 1190 : IF (do_kpoints) THEN
1067 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1068 16 : extension=".scfLog")
1069 16 : IF (iw > 0) THEN
1070 : WRITE (iw, '(T8,A)') &
1071 8 : " K-points: Minimum/Maximum MO magnitude not determined"
1072 : END IF
1073 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1074 16 : "PRINT%MO_MAGNITUDE")
1075 : ELSE
1076 1174 : CALL get_qs_env(qs_env, mos=mos)
1077 1174 : CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
1078 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1079 1174 : extension=".scfLog")
1080 1174 : IF (iw > 0) THEN
1081 : WRITE (iw, '(T8,A,T41,2E20.4)') &
1082 587 : " Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
1083 : END IF
1084 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1085 1174 : "PRINT%MO_MAGNITUDE")
1086 : END IF
1087 : END IF
1088 :
1089 238629 : CALL timestop(handle)
1090 :
1091 238629 : END SUBROUTINE qs_scf_loop_print
1092 :
1093 : ! **************************************************************************************************
1094 : !> \brief writes CDFT constraint information and optionally CDFT scf loop info
1095 : !> \param output_unit where to write the information
1096 : !> \param scf_control settings of the SCF loop
1097 : !> \param scf_env the env which holds convergence data
1098 : !> \param cdft_control the env which holds information about the constraint
1099 : !> \param energy the total energy
1100 : !> \param total_steps the total number of performed SCF iterations
1101 : !> \param should_stop if the calculation should stop
1102 : !> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
1103 : !> \param cdft_loop logical which determines a CDFT SCF loop is active
1104 : !> \par History
1105 : !> 12.2015 created [Nico Holmberg]
1106 : ! **************************************************************************************************
1107 710 : SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1108 : energy, total_steps, should_stop, outer_loop_converged, &
1109 : cdft_loop)
1110 : INTEGER :: output_unit
1111 : TYPE(scf_control_type), POINTER :: scf_control
1112 : TYPE(qs_scf_env_type), POINTER :: scf_env
1113 : TYPE(cdft_control_type), POINTER :: cdft_control
1114 : TYPE(qs_energy_type), POINTER :: energy
1115 : INTEGER :: total_steps
1116 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
1117 : cdft_loop
1118 :
1119 : REAL(KIND=dp) :: outer_loop_eps
1120 :
1121 710 : IF (cdft_loop) THEN
1122 1280 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
1123 596 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
1124 320 : "CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
1125 640 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
1126 596 : IF (outer_loop_converged) THEN
1127 286 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1128 162 : "CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
1129 324 : " iterations or ", total_steps, " steps"
1130 : END IF
1131 : IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
1132 596 : .AND. .NOT. outer_loop_converged) THEN
1133 74 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1134 37 : "CDFT SCF loop FAILED to converge after ", &
1135 74 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
1136 : END IF
1137 : END IF
1138 710 : CALL qs_scf_cdft_constraint_info(output_unit, cdft_control)
1139 :
1140 710 : END SUBROUTINE qs_scf_cdft_info
1141 :
1142 : ! **************************************************************************************************
1143 : !> \brief writes information about the CDFT env
1144 : !> \param output_unit where to write the information
1145 : !> \param cdft_control the CDFT env that stores information about the constraint calculation
1146 : !> \par History
1147 : !> 12.2015 created [Nico Holmberg]
1148 : ! **************************************************************************************************
1149 199 : SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control)
1150 : INTEGER :: output_unit
1151 : TYPE(cdft_control_type), POINTER :: cdft_control
1152 :
1153 199 : IF (output_unit > 0) THEN
1154 : WRITE (output_unit, '(/,A)') &
1155 199 : " ---------------------------------- CDFT --------------------------------------"
1156 : WRITE (output_unit, '(A)') &
1157 199 : " Optimizing a density constraint in an external SCF loop "
1158 199 : WRITE (output_unit, '(A)') " "
1159 217 : SELECT CASE (cdft_control%type)
1160 : CASE (outer_scf_hirshfeld_constraint)
1161 18 : WRITE (output_unit, '(A)') " Type of constraint: Hirshfeld"
1162 : CASE (outer_scf_becke_constraint)
1163 199 : WRITE (output_unit, '(A)') " Type of constraint: Becke"
1164 : END SELECT
1165 199 : WRITE (output_unit, '(A,I8)') " Number of constraints: ", SIZE(cdft_control%group)
1166 199 : WRITE (output_unit, '(A,L8)') " Using fragment densities:", cdft_control%fragment_density
1167 199 : WRITE (output_unit, '(A)') " "
1168 199 : IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
1169 199 : SELECT CASE (cdft_control%constraint_control%optimizer)
1170 : CASE (outer_scf_optimizer_sd)
1171 : WRITE (output_unit, '(A)') &
1172 0 : " Minimizer : SD : steepest descent"
1173 : CASE (outer_scf_optimizer_diis)
1174 : WRITE (output_unit, '(A)') &
1175 17 : " Minimizer : DIIS : direct inversion"
1176 : WRITE (output_unit, '(A)') &
1177 17 : " in the iterative subspace"
1178 : WRITE (output_unit, '(A,I3,A)') &
1179 17 : " using ", &
1180 34 : cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
1181 : CASE (outer_scf_optimizer_bisect)
1182 : WRITE (output_unit, '(A)') &
1183 121 : " Minimizer : BISECT : gradient bisection"
1184 : WRITE (output_unit, '(A,I3)') &
1185 121 : " using a trust count of", &
1186 242 : cdft_control%constraint_control%bisect_trust_count
1187 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
1188 : outer_scf_optimizer_newton_ls)
1189 : CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
1190 60 : cdft_control%constraint_control%optimizer, output_unit)
1191 : CASE (outer_scf_optimizer_secant)
1192 1 : WRITE (output_unit, '(A)') " Minimizer : Secant"
1193 : CASE DEFAULT
1194 199 : CPABORT("Unknown CDFT outer_scf optimizer")
1195 : END SELECT
1196 : WRITE (output_unit, '(/,A,L7)') &
1197 199 : " Reusing OT preconditioner: ", cdft_control%reuse_precond
1198 199 : IF (cdft_control%reuse_precond) THEN
1199 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1200 0 : " using old preconditioner for up to ", &
1201 0 : cdft_control%max_reuse, " subsequent CDFT SCF"
1202 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1203 0 : " iterations if the relevant loop converged in less than ", &
1204 0 : cdft_control%precond_freq, " steps"
1205 : END IF
1206 217 : SELECT CASE (cdft_control%type)
1207 : CASE (outer_scf_hirshfeld_constraint)
1208 18 : WRITE (output_unit, '(/,A)') " Hirshfeld constraint settings"
1209 18 : WRITE (output_unit, '(A)') " "
1210 215 : SELECT CASE (cdft_control%hirshfeld_control%shape_function)
1211 : CASE (shape_function_gaussian)
1212 : WRITE (output_unit, '(A, A8)') &
1213 16 : " Shape function type: ", "Gaussian"
1214 : WRITE (output_unit, '(A)', ADVANCE='NO') &
1215 16 : " Type of Gaussian: "
1216 20 : SELECT CASE (cdft_control%hirshfeld_control%gaussian_shape)
1217 : CASE (radius_default)
1218 2 : WRITE (output_unit, '(A13)') "Default"
1219 : CASE (radius_covalent)
1220 14 : WRITE (output_unit, '(A13)') "Covalent"
1221 : CASE (radius_single)
1222 0 : WRITE (output_unit, '(A13)') "Fixed radius"
1223 : CASE (radius_vdw)
1224 0 : WRITE (output_unit, '(A13)') "Van der Waals"
1225 : CASE (radius_user)
1226 16 : WRITE (output_unit, '(A13)') "User-defined"
1227 :
1228 : END SELECT
1229 : CASE (shape_function_density)
1230 : WRITE (output_unit, '(A, A8)') &
1231 18 : " Shape function type: ", "Density"
1232 : END SELECT
1233 : CASE (outer_scf_becke_constraint)
1234 181 : WRITE (output_unit, '(/, A)') " Becke constraint settings"
1235 181 : WRITE (output_unit, '(A)') " "
1236 293 : SELECT CASE (cdft_control%becke_control%cutoff_type)
1237 : CASE (becke_cutoff_global)
1238 : WRITE (output_unit, '(A,F8.3,A)') &
1239 112 : " Cutoff for partitioning :", cp_unit_from_cp2k(cdft_control%becke_control%rglobal, &
1240 224 : "angstrom"), " angstrom"
1241 : CASE (becke_cutoff_element)
1242 : WRITE (output_unit, '(A)') &
1243 181 : " Using element specific cutoffs for partitioning"
1244 : END SELECT
1245 : WRITE (output_unit, '(A,L7)') &
1246 181 : " Skipping distant gpoints: ", cdft_control%becke_control%should_skip
1247 : WRITE (output_unit, '(A,L7)') &
1248 181 : " Precompute gradients : ", cdft_control%becke_control%in_memory
1249 181 : WRITE (output_unit, '(A)') " "
1250 181 : IF (cdft_control%becke_control%adjust) THEN
1251 : WRITE (output_unit, '(A)') &
1252 110 : " Using atomic radii to generate a heteronuclear charge partitioning"
1253 : END IF
1254 181 : WRITE (output_unit, '(A)') " "
1255 380 : IF (.NOT. cdft_control%becke_control%cavity_confine) THEN
1256 : WRITE (output_unit, '(A)') &
1257 23 : " No confinement is active"
1258 : ELSE
1259 158 : WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
1260 159 : SELECT CASE (cdft_control%becke_control%cavity_shape)
1261 : CASE (radius_single)
1262 : WRITE (output_unit, '(A,F8.4, A)') &
1263 1 : " Type of Gaussian : Fixed radius: ", &
1264 2 : cp_unit_from_cp2k(cdft_control%becke_control%rcavity, "angstrom"), " angstrom"
1265 : CASE (radius_covalent)
1266 : WRITE (output_unit, '(A)') &
1267 1 : " Type of Gaussian : Covalent radius "
1268 : CASE (radius_vdw)
1269 : WRITE (output_unit, '(A)') &
1270 155 : " Type of Gaussian : vdW radius "
1271 : CASE (radius_user)
1272 : WRITE (output_unit, '(A)') &
1273 158 : " Type of Gaussian : User radius "
1274 : END SELECT
1275 : WRITE (output_unit, '(A,ES12.4)') &
1276 158 : " Cavity threshold : ", cdft_control%becke_control%eps_cavity
1277 : END IF
1278 : END SELECT
1279 : WRITE (output_unit, '(/,A)') &
1280 199 : " ---------------------------------- CDFT --------------------------------------"
1281 : END IF
1282 :
1283 199 : END SUBROUTINE qs_scf_cdft_initial_info
1284 :
1285 : ! **************************************************************************************************
1286 : !> \brief writes CDFT constraint information
1287 : !> \param output_unit where to write the information
1288 : !> \param cdft_control the env which holds information about the constraint
1289 : !> \par History
1290 : !> 08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]
1291 : ! **************************************************************************************************
1292 4564 : SUBROUTINE qs_scf_cdft_constraint_info(output_unit, cdft_control)
1293 : INTEGER :: output_unit
1294 : TYPE(cdft_control_type), POINTER :: cdft_control
1295 :
1296 : INTEGER :: igroup
1297 :
1298 4564 : IF (output_unit > 0) THEN
1299 2495 : SELECT CASE (cdft_control%type)
1300 : CASE (outer_scf_hirshfeld_constraint)
1301 : WRITE (output_unit, '(/,T3,A,T60)') &
1302 109 : '------------------- Hirshfeld constraint information -------------------'
1303 : CASE (outer_scf_becke_constraint)
1304 : WRITE (output_unit, '(/,T3,A,T60)') &
1305 2277 : '--------------------- Becke constraint information ---------------------'
1306 : CASE DEFAULT
1307 2386 : CPABORT("Unknown CDFT constraint.")
1308 : END SELECT
1309 5364 : DO igroup = 1, SIZE(cdft_control%target)
1310 2978 : IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
1311 : WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
1312 2978 : 'Atomic group :', igroup
1313 4772 : SELECT CASE (cdft_control%group(igroup)%constraint_type)
1314 : CASE (cdft_charge_constraint)
1315 1794 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1316 : WRITE (output_unit, '(T3,A,T42,A)') &
1317 36 : 'Type of constraint :', ADJUSTR('Charge density constraint (frag.)')
1318 : ELSE
1319 : WRITE (output_unit, '(T3,A,T50,A)') &
1320 1758 : 'Type of constraint :', ADJUSTR('Charge density constraint')
1321 : END IF
1322 : CASE (cdft_magnetization_constraint)
1323 8 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1324 : WRITE (output_unit, '(T3,A,T35,A)') &
1325 6 : 'Type of constraint :', ADJUSTR('Magnetization density constraint (frag.)')
1326 : ELSE
1327 : WRITE (output_unit, '(T3,A,T43,A)') &
1328 2 : 'Type of constraint :', ADJUSTR('Magnetization density constraint')
1329 : END IF
1330 : CASE (cdft_alpha_constraint)
1331 588 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1332 : WRITE (output_unit, '(T3,A,T38,A)') &
1333 0 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint (frag.)')
1334 : ELSE
1335 : WRITE (output_unit, '(T3,A,T46,A)') &
1336 588 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint')
1337 : END IF
1338 : CASE (cdft_beta_constraint)
1339 588 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1340 : WRITE (output_unit, '(T3,A,T39,A)') &
1341 0 : 'Type of constraint :', ADJUSTR('Beta spin density constraint (frag.)')
1342 : ELSE
1343 : WRITE (output_unit, '(T3,A,T47,A)') &
1344 588 : 'Type of constraint :', ADJUSTR('Beta spin density constraint')
1345 : END IF
1346 : CASE DEFAULT
1347 2978 : CPABORT("Unknown constraint type.")
1348 : END SELECT
1349 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1350 2978 : 'Target value of constraint :', cdft_control%target(igroup)
1351 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1352 2978 : 'Current value of constraint :', cdft_control%value(igroup)
1353 : WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
1354 2978 : 'Deviation from target :', cdft_control%value(igroup) - cdft_control%target(igroup)
1355 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1356 5364 : 'Strength of constraint :', cdft_control%strength(igroup)
1357 : END DO
1358 : WRITE (output_unit, '(T3,A)') &
1359 2386 : '------------------------------------------------------------------------'
1360 : END IF
1361 :
1362 4564 : END SUBROUTINE qs_scf_cdft_constraint_info
1363 :
1364 : ! **************************************************************************************************
1365 : !> \brief Print grand canonical SCF information for the current SCF iteration.
1366 : !> \param output_unit output unit used for SCF program run information
1367 : !> \param qs_env QS environment
1368 : !> \param just_energy whether this is an energy-only step
1369 : ! **************************************************************************************************
1370 64 : SUBROUTINE qs_scf_gce_info(output_unit, qs_env, just_energy)
1371 :
1372 : INTEGER, INTENT(IN) :: output_unit
1373 : TYPE(qs_environment_type), POINTER :: qs_env
1374 : LOGICAL, INTENT(IN) :: just_energy
1375 :
1376 : REAL(KIND=dp) :: charge, current_wf_ev, delta_wf_ev, &
1377 : free_ener, target_wf_ev
1378 : TYPE(dft_control_type), POINTER :: dft_control
1379 :
1380 64 : IF (output_unit <= 0) RETURN
1381 32 : IF (just_energy) RETURN
1382 :
1383 32 : current_wf_ev = qs_env%scf_control%gce%prev_workfunction*evolt
1384 32 : target_wf_ev = qs_env%scf_control%gce%target_workfunction*evolt
1385 32 : delta_wf_ev = current_wf_ev - target_wf_ev
1386 :
1387 32 : CALL get_qs_env(qs_env, dft_control=dft_control)
1388 32 : charge = dft_control%pcc_control%charge
1389 32 : free_ener = (charge + dft_control%charge)*qs_env%scf_control%gce%prev_workfunction
1390 :
1391 : WRITE (UNIT=output_unit, &
1392 : FMT="(T8,A,T13,A,T24,A,T27,F6.1,A,T40,A,T56,A,T59,ES10.2,A)") &
1393 32 : "GCE", "WF", "=", current_wf_ev, " eV", &
1394 64 : "WF-TWF", "=", delta_wf_ev, " eV"
1395 :
1396 : WRITE (UNIT=output_unit, &
1397 : FMT="(T13,A,T24,A,T27,F7.3,A,T40,A,T56,A,T59,F14.10,A)") &
1398 32 : "Charge", "=", charge, " e", &
1399 64 : "GCE free energy", "=", free_ener, " a.u."
1400 :
1401 : END SUBROUTINE qs_scf_gce_info
1402 :
1403 : END MODULE qs_scf_output
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