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 : outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_bisect, &
33 : outer_scf_optimizer_broyden, outer_scf_optimizer_diis, outer_scf_optimizer_newton, &
34 : outer_scf_optimizer_newton_ls, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
35 : radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
36 : shape_function_density, shape_function_gaussian, smear_fermi_dirac, smear_gaussian, &
37 : smear_mp, smear_mv
38 : USE input_section_types, ONLY: section_get_ivals,&
39 : section_vals_get_subs_vals,&
40 : section_vals_type,&
41 : section_vals_val_get
42 : USE kahan_sum, ONLY: accurate_sum
43 : USE kinds, ONLY: default_string_length,&
44 : dp
45 : USE kpoint_types, ONLY: kpoint_type
46 : USE machine, ONLY: m_flush
47 : USE message_passing, ONLY: mp_para_env_type
48 : USE particle_types, ONLY: particle_type
49 : USE physcon, ONLY: evolt,&
50 : kcalmol
51 : USE preconditioner_types, ONLY: preconditioner_type
52 : USE ps_implicit_types, ONLY: MIXED_BC,&
53 : MIXED_PERIODIC_BC,&
54 : NEUMANN_BC,&
55 : PERIODIC_BC
56 : USE pw_env_types, ONLY: pw_env_type
57 : USE pw_poisson_types, ONLY: pw_poisson_implicit
58 : USE qmmm_image_charge, ONLY: print_image_coefficients
59 : USE qs_cdft_opt_types, ONLY: cdft_opt_type_write
60 : USE qs_cdft_types, ONLY: cdft_control_type
61 : USE qs_charges_types, ONLY: qs_charges_type
62 : USE qs_energy_types, ONLY: qs_energy_type
63 : USE qs_environment_types, ONLY: get_qs_env,&
64 : qs_environment_type
65 : USE qs_kind_types, ONLY: qs_kind_type
66 : USE qs_mo_io, ONLY: write_mo_set_to_output_unit
67 : USE qs_mo_methods, ONLY: calculate_magnitude,&
68 : calculate_orthonormality,&
69 : calculate_subspace_eigenvalues
70 : USE qs_mo_occupation, ONLY: set_mo_occupation
71 : USE qs_mo_types, ONLY: allocate_mo_set,&
72 : deallocate_mo_set,&
73 : get_mo_set,&
74 : init_mo_set,&
75 : mo_set_type
76 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
77 : USE qs_rho_types, ONLY: qs_rho_get,&
78 : qs_rho_type
79 : USE qs_sccs, ONLY: print_sccs_results
80 : USE qs_scf_types, ONLY: ot_method_nr,&
81 : qs_scf_env_type,&
82 : special_diag_method_nr
83 : USE scf_control_types, ONLY: scf_control_type
84 : #include "./base/base_uses.f90"
85 :
86 : IMPLICIT NONE
87 :
88 : PRIVATE
89 :
90 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_output'
91 :
92 : PUBLIC :: qs_scf_loop_info, &
93 : qs_scf_print_summary, &
94 : qs_scf_loop_print, &
95 : qs_scf_outer_loop_info, &
96 : qs_scf_initial_info, &
97 : qs_scf_write_mos, &
98 : qs_scf_cdft_info, &
99 : qs_scf_cdft_initial_info, &
100 : qs_scf_cdft_constraint_info, &
101 : qs_scf_gce_info
102 :
103 : CONTAINS
104 :
105 : ! **************************************************************************************************
106 : !> \brief writes a summary of information after scf
107 : !> \param output_unit ...
108 : !> \param qs_env ...
109 : ! **************************************************************************************************
110 23893 : SUBROUTINE qs_scf_print_summary(output_unit, qs_env)
111 : INTEGER, INTENT(IN) :: output_unit
112 : TYPE(qs_environment_type), POINTER :: qs_env
113 :
114 : INTEGER :: nelectron_total
115 : LOGICAL :: gapw, gapw_xc, qmmm
116 : TYPE(dft_control_type), POINTER :: dft_control
117 : TYPE(qs_charges_type), POINTER :: qs_charges
118 : TYPE(qs_energy_type), POINTER :: energy
119 : TYPE(qs_rho_type), POINTER :: rho
120 : TYPE(qs_scf_env_type), POINTER :: scf_env
121 :
122 23893 : NULLIFY (rho, energy, dft_control, scf_env, qs_charges)
123 : CALL get_qs_env(qs_env=qs_env, rho=rho, energy=energy, dft_control=dft_control, &
124 23893 : scf_env=scf_env, qs_charges=qs_charges)
125 :
126 23893 : gapw = dft_control%qs_control%gapw
127 23893 : gapw_xc = dft_control%qs_control%gapw_xc
128 23893 : qmmm = qs_env%qmmm
129 23893 : nelectron_total = scf_env%nelectron
130 :
131 : CALL qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
132 23893 : dft_control, qmmm, qs_env, gapw, gapw_xc)
133 :
134 23893 : END SUBROUTINE qs_scf_print_summary
135 :
136 : ! **************************************************************************************************
137 : !> \brief writes basic information at the beginning of an scf run
138 : !> \param output_unit ...
139 : !> \param mos ...
140 : !> \param dft_control ...
141 : !> \param ndep ...
142 : ! **************************************************************************************************
143 25529 : SUBROUTINE qs_scf_initial_info(output_unit, mos, dft_control, ndep)
144 : INTEGER :: output_unit
145 : TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
146 : TYPE(dft_control_type), POINTER :: dft_control
147 : INTEGER, INTENT(IN) :: ndep
148 :
149 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_initial_info'
150 :
151 : INTEGER :: handle, homo, ispin, nao, &
152 : nelectron_spin, nmo
153 :
154 25529 : CALL timeset(routineN, handle)
155 :
156 25529 : IF (output_unit > 0) THEN
157 27547 : DO ispin = 1, dft_control%nspins
158 : CALL get_mo_set(mo_set=mos(ispin), &
159 : homo=homo, &
160 : nelectron=nelectron_spin, &
161 : nao=nao, &
162 14605 : nmo=nmo)
163 14605 : IF (dft_control%nspins > 1) THEN
164 3326 : WRITE (UNIT=output_unit, FMT="(/,T2,A,I2)") "Spin", ispin
165 : END IF
166 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
167 14605 : "Number of electrons:", nelectron_spin, &
168 14605 : "Number of occupied orbitals:", homo, &
169 56757 : "Number of molecular orbitals:", nmo
170 : END DO
171 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
172 12942 : "Number of orbital functions:", nao, &
173 25884 : "Number of independent orbital functions:", nao - ndep
174 : END IF
175 :
176 25529 : CALL timestop(handle)
177 :
178 25529 : END SUBROUTINE qs_scf_initial_info
179 :
180 : ! **************************************************************************************************
181 : !> \brief Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit
182 : !> \param qs_env ...
183 : !> \param scf_env ...
184 : !> \param final_mos ...
185 : !> \par History
186 : !> - Revise MO printout to enable eigenvalues with OT (05.05.2021, MK)
187 : ! **************************************************************************************************
188 941408 : SUBROUTINE qs_scf_write_mos(qs_env, scf_env, final_mos)
189 : TYPE(qs_environment_type), POINTER :: qs_env
190 : TYPE(qs_scf_env_type), POINTER :: scf_env
191 : LOGICAL, INTENT(IN) :: final_mos
192 :
193 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_write_mos'
194 :
195 : CHARACTER(LEN=2) :: solver_method
196 : CHARACTER(LEN=3*default_string_length) :: message
197 : CHARACTER(LEN=5) :: spin
198 : CHARACTER(LEN=default_string_length), &
199 235352 : DIMENSION(:), POINTER :: tmpstringlist
200 : INTEGER :: handle, homo, ikp, ispin, iw, kpoint, &
201 : nao, nelectron, nkp, nmo, nspin, numo
202 : INTEGER, DIMENSION(2) :: nmos_occ
203 235352 : INTEGER, DIMENSION(:), POINTER :: mo_index_range
204 : LOGICAL :: do_kpoints, do_printout, print_eigvals, &
205 : print_eigvecs, print_mo_info, &
206 : print_occup, print_occup_stats
207 : REAL(KIND=dp) :: flexible_electron_count, maxocc, n_el_f, &
208 : occup_stats_occ_threshold
209 235352 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues, umo_eigenvalues
210 : TYPE(admm_type), POINTER :: admm_env
211 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
212 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
213 : TYPE(cp_fm_type), POINTER :: mo_coeff, umo_coeff
214 : TYPE(cp_logger_type), POINTER :: logger
215 235352 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks, s
216 : TYPE(dbcsr_type), POINTER :: matrix_ks, matrix_s, mo_coeff_deriv
217 : TYPE(dft_control_type), POINTER :: dft_control
218 : TYPE(kpoint_type), POINTER :: kpoints
219 235352 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
220 : TYPE(mo_set_type), POINTER :: mo_set, umo_set
221 : TYPE(mp_para_env_type), POINTER :: para_env
222 235352 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
223 : TYPE(preconditioner_type), POINTER :: local_preconditioner
224 : TYPE(qs_environment_type), POINTER :: cart_overlap_qs_env
225 235352 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
226 : TYPE(scf_control_type), POINTER :: scf_control
227 : TYPE(section_vals_type), POINTER :: dft_section, input
228 :
229 235352 : CALL timeset(routineN, handle)
230 :
231 235352 : CPASSERT(ASSOCIATED(qs_env))
232 :
233 : ! Retrieve the required information for the requested print output
234 : CALL get_qs_env(qs_env, &
235 : blacs_env=blacs_env, &
236 : dft_control=dft_control, &
237 : do_kpoints=do_kpoints, &
238 : input=input, &
239 : qs_kind_set=qs_kind_set, &
240 : para_env=para_env, &
241 : particle_set=particle_set, &
242 235352 : scf_control=scf_control)
243 :
244 : ! Quick return, if no printout of MO information is requested
245 235352 : dft_section => section_vals_get_subs_vals(input, "DFT")
246 235352 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
247 235352 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
248 235352 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
249 235352 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS_STATS", c_vals=tmpstringlist)
250 :
251 235352 : print_occup_stats = .FALSE.
252 235352 : occup_stats_occ_threshold = 1e-6_dp
253 235352 : IF (SIZE(tmpstringlist) > 0) THEN ! the lone_keyword_c_vals doesn't work as advertised, handle it manually
254 235352 : print_occup_stats = .TRUE.
255 235352 : IF (LEN_TRIM(tmpstringlist(1)) > 0) &
256 235352 : READ (tmpstringlist(1), *) print_occup_stats
257 : END IF
258 235352 : IF (SIZE(tmpstringlist) > 1) &
259 235352 : READ (tmpstringlist(2), *) occup_stats_occ_threshold
260 :
261 235352 : logger => cp_get_default_logger()
262 235352 : print_mo_info = (cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO") /= 0)
263 :
264 235352 : IF ((.NOT. print_mo_info) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup .OR. print_occup_stats))) THEN
265 227908 : CALL timestop(handle)
266 227908 : RETURN
267 : END IF
268 :
269 7444 : NULLIFY (fm_struct_tmp)
270 7444 : NULLIFY (mo_coeff)
271 7444 : NULLIFY (mo_coeff_deriv)
272 7444 : NULLIFY (mo_eigenvalues)
273 7444 : NULLIFY (mo_set)
274 7444 : NULLIFY (umo_coeff)
275 7444 : NULLIFY (umo_eigenvalues)
276 7444 : NULLIFY (umo_set)
277 :
278 7444 : do_printout = .TRUE.
279 7444 : nspin = dft_control%nspins
280 7444 : nmos_occ = 0
281 :
282 : ! Check, if we have k points
283 7444 : IF (do_kpoints) THEN
284 22 : CALL get_qs_env(qs_env, kpoints=kpoints)
285 22 : nkp = SIZE(kpoints%kp_env)
286 : ELSE
287 7422 : CALL get_qs_env(qs_env, matrix_ks=ks, matrix_s=s)
288 7422 : CPASSERT(ASSOCIATED(ks))
289 7422 : CPASSERT(ASSOCIATED(s))
290 : nkp = 1
291 : END IF
292 :
293 12484 : kp_loop: DO ikp = 1, nkp
294 :
295 8008 : IF (do_kpoints) THEN
296 586 : mos => kpoints%kp_env(ikp)%kpoint_env%mos(1, :)
297 586 : kpoint = ikp
298 : ELSE
299 7422 : CALL get_qs_env(qs_env, matrix_ks=ks, mos=mos)
300 7422 : kpoint = 0 ! Gamma point only
301 : END IF
302 8008 : CPASSERT(ASSOCIATED(mos))
303 :
304 : ! Prepare MO information for printout
305 17818 : DO ispin = 1, nspin
306 :
307 : ! Calculate MO eigenvalues and eigenvector when OT is used
308 8302 : IF (scf_env%method == ot_method_nr) THEN
309 :
310 3190 : solver_method = "OT"
311 :
312 3190 : IF (do_kpoints) THEN
313 0 : CPABORT("The OT method is not implemented for k points")
314 : END IF
315 :
316 3190 : IF (final_mos) THEN
317 :
318 222 : matrix_ks => ks(ispin)%matrix
319 222 : matrix_s => s(1)%matrix
320 :
321 : ! With ADMM, we have to modify the Kohn-Sham matrix
322 222 : IF (dft_control%do_admm) THEN
323 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
324 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, matrix_ks)
325 : END IF
326 :
327 222 : mo_set => mos(ispin)
328 : CALL get_mo_set(mo_set=mo_set, &
329 : mo_coeff=mo_coeff, &
330 : eigenvalues=mo_eigenvalues, &
331 : homo=homo, &
332 : maxocc=maxocc, &
333 : nelectron=nelectron, &
334 : n_el_f=n_el_f, &
335 : nao=nao, &
336 : nmo=nmo, &
337 222 : flexible_electron_count=flexible_electron_count)
338 :
339 222 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
340 222 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
341 : ELSE
342 0 : mo_coeff_deriv => NULL()
343 : END IF
344 :
345 : ! Update the eigenvalues of the occupied orbitals
346 : CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
347 : ks_matrix=matrix_ks, &
348 : evals_arg=mo_eigenvalues, &
349 222 : co_rotate_dbcsr=mo_coeff_deriv)
350 222 : CALL set_mo_occupation(mo_set=mo_set)
351 :
352 : ! Retrieve the index of the last MO for which a printout is requested
353 222 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
354 222 : CPASSERT(ASSOCIATED(mo_index_range))
355 222 : IF (mo_index_range(2) < 0) THEN
356 0 : numo = nao - homo
357 : ELSE
358 222 : numo = MIN(mo_index_range(2) - homo, nao - homo)
359 : END IF
360 :
361 : ! Calculate the unoccupied MO set (umo_set) with OT if needed
362 222 : IF (numo > 0) THEN
363 :
364 : ! Create temporary virtual MO set for printout
365 : CALL cp_fm_struct_create(fm_struct_tmp, &
366 : context=blacs_env, &
367 : para_env=para_env, &
368 : nrow_global=nao, &
369 20 : ncol_global=numo)
370 20 : ALLOCATE (umo_set)
371 : CALL allocate_mo_set(mo_set=umo_set, &
372 : nao=nao, &
373 : nmo=numo, &
374 : nelectron=0, &
375 : n_el_f=n_el_f, &
376 : maxocc=maxocc, &
377 20 : flexible_electron_count=flexible_electron_count)
378 : CALL init_mo_set(mo_set=umo_set, &
379 : fm_struct=fm_struct_tmp, &
380 20 : name="Temporary MO set (unoccupied MOs only) for printout")
381 20 : CALL cp_fm_struct_release(fm_struct_tmp)
382 : CALL get_mo_set(mo_set=umo_set, &
383 : mo_coeff=umo_coeff, &
384 20 : eigenvalues=umo_eigenvalues)
385 :
386 : ! Prepare printout of the additional unoccupied MOs when OT is being employed
387 20 : CALL cp_fm_init_random(umo_coeff)
388 :
389 : ! The FULL_ALL preconditioner makes not much sense for the unoccupied orbitals
390 20 : NULLIFY (local_preconditioner)
391 20 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
392 20 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
393 20 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
394 0 : NULLIFY (local_preconditioner)
395 : END IF
396 : END IF
397 :
398 : ! Calculate the MO information for the request MO index range
399 : CALL ot_eigensolver(matrix_h=matrix_ks, &
400 : matrix_s=matrix_s, &
401 : matrix_c_fm=umo_coeff, &
402 : matrix_orthogonal_space_fm=mo_coeff, &
403 : eps_gradient=scf_control%eps_lumos, &
404 : preconditioner=local_preconditioner, &
405 : iter_max=scf_control%max_iter_lumos, &
406 20 : size_ortho_space=nmo)
407 :
408 : CALL calculate_subspace_eigenvalues(orbitals=umo_coeff, &
409 : ks_matrix=matrix_ks, &
410 20 : evals_arg=umo_eigenvalues)
411 20 : CALL set_mo_occupation(mo_set=umo_set)
412 :
413 : END IF ! numo > 0
414 :
415 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
416 222 : IF (dft_control%do_admm) THEN
417 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
418 : END IF
419 :
420 : ELSE
421 :
422 : message = "The MO information is only calculated after SCF convergence "// &
423 2968 : "is achieved when the orbital transformation (OT) method is used"
424 2968 : CPWARN(TRIM(message))
425 2968 : do_printout = .FALSE.
426 2968 : EXIT kp_loop
427 :
428 : END IF ! final MOs
429 :
430 : ELSE
431 :
432 5112 : solver_method = "TD"
433 5112 : mo_set => mos(ispin)
434 5112 : NULLIFY (umo_set)
435 :
436 : END IF ! OT is used
437 :
438 : ! Print MO information
439 5334 : NULLIFY (cart_overlap_qs_env)
440 5334 : IF ((ikp == 1) .AND. (ispin == 1)) cart_overlap_qs_env => qs_env
441 5334 : IF (nspin > 1) THEN
442 294 : SELECT CASE (ispin)
443 : CASE (1)
444 294 : spin = "ALPHA"
445 : CASE (2)
446 294 : spin = "BETA"
447 : CASE DEFAULT
448 588 : CPABORT("Invalid spin")
449 : END SELECT
450 588 : IF (ASSOCIATED(umo_set)) THEN
451 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
452 : final_mos=final_mos, spin=TRIM(spin), solver_method=solver_method, &
453 12 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
454 : ELSE
455 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
456 : final_mos=final_mos, spin=TRIM(spin), solver_method=solver_method, &
457 576 : qs_env=cart_overlap_qs_env)
458 : END IF
459 : ELSE
460 4746 : IF (ASSOCIATED(umo_set)) THEN
461 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
462 : final_mos=final_mos, solver_method=solver_method, &
463 8 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
464 : ELSE
465 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
466 : final_mos=final_mos, solver_method=solver_method, &
467 4738 : qs_env=cart_overlap_qs_env)
468 : END IF
469 : END IF
470 :
471 46536 : nmos_occ(ispin) = MAX(nmos_occ(ispin), COUNT(mo_set%occupation_numbers > occup_stats_occ_threshold))
472 :
473 : ! Deallocate temporary objects needed for OT
474 5334 : IF (scf_env%method == ot_method_nr) THEN
475 222 : IF (ASSOCIATED(umo_set)) THEN
476 20 : CALL deallocate_mo_set(umo_set)
477 20 : DEALLOCATE (umo_set)
478 : END IF
479 222 : NULLIFY (matrix_ks)
480 222 : NULLIFY (matrix_s)
481 : END IF
482 10374 : NULLIFY (mo_set)
483 :
484 : END DO ! ispin
485 :
486 : END DO kp_loop
487 :
488 7444 : IF (do_printout .AND. print_mo_info .AND. print_occup_stats) THEN
489 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
490 : ignore_should_output=print_mo_info, &
491 0 : extension=".MOLog")
492 0 : IF (iw > 0) THEN
493 0 : IF (SIZE(mos) > 1) THEN
494 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (ALPHA):", nmos_occ(1)
495 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (BETA): ", nmos_occ(2)
496 : ELSE
497 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied: ", nmos_occ(1)
498 : END IF
499 0 : WRITE (UNIT=iw, FMT="(A)") ""
500 : END IF
501 : CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
502 0 : ignore_should_output=print_mo_info)
503 : END IF
504 :
505 7444 : CALL timestop(handle)
506 :
507 235352 : END SUBROUTINE qs_scf_write_mos
508 :
509 : ! **************************************************************************************************
510 : !> \brief writes basic information obtained in a scf outer loop step
511 : !> \param output_unit ...
512 : !> \param scf_control ...
513 : !> \param scf_env ...
514 : !> \param energy ...
515 : !> \param total_steps ...
516 : !> \param should_stop ...
517 : !> \param outer_loop_converged ...
518 : ! **************************************************************************************************
519 5453 : SUBROUTINE qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
520 : energy, total_steps, should_stop, outer_loop_converged)
521 : INTEGER :: output_unit
522 : TYPE(scf_control_type), POINTER :: scf_control
523 : TYPE(qs_scf_env_type), POINTER :: scf_env
524 : TYPE(qs_energy_type), POINTER :: energy
525 : INTEGER :: total_steps
526 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged
527 :
528 : REAL(KIND=dp) :: outer_loop_eps
529 :
530 10906 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
531 5453 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
532 2847 : "outer SCF iter = ", scf_env%outer_scf%iter_count, &
533 5694 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
534 :
535 5453 : IF (outer_loop_converged) THEN
536 4487 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
537 2357 : "outer SCF loop converged in", scf_env%outer_scf%iter_count, &
538 4714 : " iterations or ", total_steps, " steps"
539 : ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
540 966 : .OR. should_stop) THEN
541 108 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
542 54 : "outer SCF loop FAILED to converge after ", &
543 108 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
544 : END IF
545 :
546 5453 : END SUBROUTINE qs_scf_outer_loop_info
547 :
548 : ! **************************************************************************************************
549 : !> \brief writes basic information obtained in a scf step
550 : !> \param scf_env ...
551 : !> \param output_unit ...
552 : !> \param just_energy ...
553 : !> \param t1 ...
554 : !> \param t2 ...
555 : !> \param energy ...
556 : ! **************************************************************************************************
557 217151 : SUBROUTINE qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
558 :
559 : TYPE(qs_scf_env_type), POINTER :: scf_env
560 : INTEGER :: output_unit
561 : LOGICAL :: just_energy
562 : REAL(KIND=dp) :: t1, t2
563 : TYPE(qs_energy_type), POINTER :: energy
564 :
565 217151 : IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
566 109747 : IF (just_energy) THEN
567 : WRITE (UNIT=output_unit, &
568 : FMT="(T2,A,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
569 7282 : " -", TRIM(scf_env%iter_method), scf_env%iter_param, t2 - t1, energy%total
570 : ELSE
571 93055 : IF ((ABS(scf_env%iter_delta) < 1.0E-8_dp) .OR. &
572 102465 : (ABS(scf_env%iter_delta) >= 1.0E5_dp)) THEN
573 : WRITE (UNIT=output_unit, &
574 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
575 9410 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
576 18820 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
577 : ELSE
578 : WRITE (UNIT=output_unit, &
579 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
580 93055 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
581 186110 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
582 : END IF
583 : END IF
584 : END IF
585 :
586 217151 : END SUBROUTINE qs_scf_loop_info
587 :
588 : ! **************************************************************************************************
589 : !> \brief writes rather detailed summary of densities and energies
590 : !> after the SCF
591 : !> \param output_unit ...
592 : !> \param rho ...
593 : !> \param qs_charges ...
594 : !> \param energy ...
595 : !> \param nelectron_total ...
596 : !> \param dft_control ...
597 : !> \param qmmm ...
598 : !> \param qs_env ...
599 : !> \param gapw ...
600 : !> \param gapw_xc ...
601 : !> \par History
602 : !> 03.2006 created [Joost VandeVondele]
603 : !> 10.2019 print dipole moment [SGh]
604 : !> 11.2022 print SCCS results [MK]
605 : ! **************************************************************************************************
606 23893 : SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
607 : dft_control, qmmm, qs_env, gapw, gapw_xc)
608 : INTEGER, INTENT(IN) :: output_unit
609 : TYPE(qs_rho_type), POINTER :: rho
610 : TYPE(qs_charges_type), POINTER :: qs_charges
611 : TYPE(qs_energy_type), POINTER :: energy
612 : INTEGER, INTENT(IN) :: nelectron_total
613 : TYPE(dft_control_type), POINTER :: dft_control
614 : LOGICAL, INTENT(IN) :: qmmm
615 : TYPE(qs_environment_type), POINTER :: qs_env
616 : LOGICAL, INTENT(IN) :: gapw, gapw_xc
617 :
618 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_scf_summary'
619 :
620 : INTEGER :: bc, handle, ispin, psolver
621 : REAL(kind=dp) :: e_extrapolated, exc1_energy, exc_energy, &
622 : implicit_ps_ehartree, tot1_h, tot1_s
623 23893 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
624 : TYPE(pw_env_type), POINTER :: pw_env
625 : TYPE(scf_control_type), POINTER :: scf_control
626 :
627 23893 : NULLIFY (tot_rho_r, pw_env)
628 23893 : CALL timeset(routineN, handle)
629 :
630 23893 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, scf_control=scf_control)
631 23893 : psolver = pw_env%poisson_env%parameters%solver
632 :
633 23893 : IF (output_unit > 0) THEN
634 12134 : CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
635 12134 : IF (.NOT. (dft_control%qs_control%semi_empirical .OR. &
636 : dft_control%qs_control%xtb .OR. &
637 : dft_control%qs_control%dftb)) THEN
638 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T41,2F20.10))") &
639 6207 : "Electronic density on regular grids: ", &
640 6207 : accurate_sum(tot_rho_r), &
641 6207 : accurate_sum(tot_rho_r) + nelectron_total, &
642 6207 : "Core density on regular grids:", &
643 6207 : qs_charges%total_rho_core_rspace, &
644 : qs_charges%total_rho_core_rspace + &
645 : qs_charges%total_rho1_hard_nuc - &
646 12414 : REAL(nelectron_total + dft_control%charge, dp)
647 :
648 6207 : IF (dft_control%correct_surf_dip) THEN
649 : WRITE (UNIT=output_unit, FMT="((T3,A,/,T3,A,T41,F20.10))") &
650 5 : "Total dipole moment perpendicular to ", &
651 5 : "the slab [electrons-Angstroem]: ", &
652 10 : qs_env%surface_dipole_moment
653 : END IF
654 :
655 6207 : IF (gapw) THEN
656 1132 : tot1_h = qs_charges%total_rho1_hard(1)
657 1132 : tot1_s = qs_charges%total_rho1_soft(1)
658 1345 : DO ispin = 2, dft_control%nspins
659 213 : tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
660 1345 : tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
661 : END DO
662 : WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
663 1132 : "Hard and soft densities (Lebedev):", &
664 2264 : tot1_h, tot1_s
665 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
666 1132 : "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
667 1132 : accurate_sum(tot_rho_r) + tot1_h - tot1_s, &
668 1132 : "Total charge density (r-space): ", &
669 : accurate_sum(tot_rho_r) + tot1_h - tot1_s &
670 : + qs_charges%total_rho_core_rspace &
671 2264 : + qs_charges%total_rho1_hard_nuc
672 1132 : IF (qs_charges%total_rho1_hard_nuc /= 0.0_dp) THEN
673 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
674 4 : "Total CNEO nuc. char. den. (Lebedev): ", &
675 4 : qs_charges%total_rho1_hard_nuc, &
676 4 : "Total CNEO soft char. den. (Lebedev): ", &
677 4 : qs_charges%total_rho1_soft_nuc_lebedev, &
678 4 : "Total CNEO soft char. den. (r-space): ", &
679 4 : qs_charges%total_rho1_soft_nuc_rspace, &
680 4 : "Total soft Rho_e+n+0 (g-space):", &
681 8 : qs_charges%total_rho_gspace
682 : ELSE
683 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
684 1128 : "Total Rho_soft + Rho0_soft (g-space):", &
685 2256 : qs_charges%total_rho_gspace
686 : END IF
687 : ! only add total_rho1_hard_nuc for gapw as cneo requires gapw
688 : ELSE
689 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
690 5075 : "Total charge density on r-space grids: ", &
691 : accurate_sum(tot_rho_r) + &
692 5075 : qs_charges%total_rho_core_rspace, &
693 5075 : "Total charge density g-space grids: ", &
694 10150 : qs_charges%total_rho_gspace
695 : END IF
696 : END IF
697 12134 : IF (dft_control%qs_control%semi_empirical) THEN
698 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
699 1918 : "Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
700 1918 : "Core Hamiltonian energy [eV]: ", energy%core*evolt, &
701 1918 : "Two-electron integral energy [eV]: ", energy%hartree*evolt, &
702 1918 : "Electronic energy [eV]: ", &
703 3836 : (energy%core + 0.5_dp*energy%hartree)*evolt
704 1918 : IF (energy%dispersion /= 0.0_dp) &
705 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
706 8 : "Dispersion energy [eV]: ", energy%dispersion*evolt
707 10216 : ELSEIF (dft_control%qs_control%dftb) THEN
708 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
709 1129 : "Core Hamiltonian energy: ", energy%core, &
710 1129 : "Repulsive potential energy: ", energy%repulsive, &
711 1129 : "Electronic energy: ", energy%hartree, &
712 2258 : "Dispersion energy: ", energy%dispersion
713 1129 : IF (energy%dftb3 /= 0.0_dp) &
714 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
715 376 : "DFTB3 3rd order energy: ", energy%dftb3
716 1129 : IF (energy%efield /= 0.0_dp) &
717 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
718 16 : "Electric field interaction energy: ", energy%efield
719 9087 : ELSEIF (dft_control%qs_control%xtb) THEN
720 2880 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
721 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
722 1137 : "Core Hamiltonian energy: ", energy%core, &
723 1137 : "Repulsive potential energy: ", energy%repulsive, &
724 1137 : "Electrostatic energy: ", energy%el_stat, &
725 1137 : "Self-consistent dispersion energy: ", energy%dispersion_sc, &
726 1137 : "Non-self consistent dispersion energy: ", energy%dispersion, &
727 2274 : "Correction for halogen bonding: ", energy%xtb_xb_inter
728 : ELSE
729 1743 : IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
730 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
731 0 : "Core Hamiltonian energy: ", energy%core, &
732 0 : "Repulsive potential energy: ", energy%repulsive, &
733 0 : "SRB Correction energy: ", energy%srb, &
734 0 : "Charge equilibration energy: ", energy%eeq, &
735 0 : "Dispersion energy: ", energy%dispersion
736 1743 : ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
737 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
738 1743 : "Core Hamiltonian energy: ", energy%core, &
739 1743 : "Repulsive potential energy: ", energy%repulsive, &
740 1743 : "Electronic energy: ", energy%hartree, &
741 1743 : "DFTB3 3rd order energy: ", energy%dftb3, &
742 3486 : "Dispersion energy: ", energy%dispersion
743 1743 : IF (dft_control%qs_control%xtb_control%xb_interaction) &
744 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
745 1723 : "Correction for halogen bonding: ", energy%xtb_xb_inter
746 0 : ELSEIF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
747 0 : CPABORT("gfn_typ 2 NYA")
748 : ELSE
749 0 : CPABORT("invalid gfn_typ")
750 : END IF
751 : END IF
752 2880 : IF (dft_control%qs_control%xtb_control%do_nonbonded) &
753 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
754 12 : "Correction for nonbonded interactions: ", energy%xtb_nonbonded
755 2880 : IF (energy%efield /= 0.0_dp) &
756 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
757 394 : "Electric field interaction energy: ", energy%efield
758 : ELSE
759 6207 : IF (dft_control%do_admm) THEN
760 530 : exc_energy = energy%exc + energy%exc_aux_fit
761 530 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1 + energy%exc1_aux_fit
762 : ELSE
763 5677 : exc_energy = energy%exc
764 5677 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1
765 : END IF
766 :
767 6207 : IF (psolver == pw_poisson_implicit) THEN
768 60 : implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
769 60 : bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
770 41 : SELECT CASE (bc)
771 : CASE (MIXED_PERIODIC_BC, MIXED_BC)
772 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
773 41 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
774 41 : "Self energy of the core charge distribution: ", energy%core_self, &
775 41 : "Core Hamiltonian energy: ", energy%core, &
776 41 : "Hartree energy: ", implicit_ps_ehartree, &
777 41 : "Electric enthalpy: ", energy%hartree, &
778 82 : "Exchange-correlation energy: ", exc_energy
779 : CASE (PERIODIC_BC, NEUMANN_BC)
780 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
781 19 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
782 19 : "Self energy of the core charge distribution: ", energy%core_self, &
783 19 : "Core Hamiltonian energy: ", energy%core, &
784 19 : "Hartree energy: ", energy%hartree, &
785 79 : "Exchange-correlation energy: ", exc_energy
786 : END SELECT
787 : ELSE
788 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
789 6147 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
790 6147 : "Self energy of the core charge distribution: ", energy%core_self, &
791 6147 : "Core Hamiltonian energy: ", energy%core, &
792 6147 : "Hartree energy: ", energy%hartree, &
793 12294 : "Exchange-correlation energy: ", exc_energy
794 : END IF
795 6207 : IF (energy%e_hartree /= 0.0_dp) &
796 : WRITE (UNIT=output_unit, FMT="(T3,A,/,T3,A,T56,F25.14)") &
797 44 : "Coulomb Electron-Electron Interaction Energy ", &
798 88 : "- Already included in the total Hartree term ", energy%e_hartree
799 6207 : IF (energy%ex /= 0.0_dp) &
800 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
801 1191 : "Hartree-Fock Exchange energy: ", energy%ex
802 6207 : IF (energy%dispersion /= 0.0_dp) &
803 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
804 217 : "Dispersion energy: ", energy%dispersion
805 6207 : IF (energy%gcp /= 0.0_dp) &
806 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
807 3 : "gCP energy: ", energy%gcp
808 6207 : IF (energy%efield /= 0.0_dp) &
809 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
810 447 : "Electric field interaction energy: ", energy%efield
811 6207 : IF (gapw) THEN
812 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
813 1132 : "GAPW| Exc from hard and soft atomic rho1: ", exc1_energy, &
814 2264 : "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
815 : END IF
816 6207 : IF (gapw_xc) THEN
817 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
818 205 : "GAPW_XC| Exc from hard and soft atomic rho1: ", exc1_energy
819 : END IF
820 6207 : IF (energy%core_cneo /= 0.0_dp) THEN
821 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
822 4 : "CNEO| quantum nuclear core energy: ", energy%core_cneo
823 : END IF
824 : END IF
825 12134 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
826 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
827 2 : "Electronic entropic energy:", energy%kTS
828 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
829 2 : "Fermi energy:", energy%efermi
830 : END IF
831 12134 : IF (dft_control%smear) THEN
832 1485 : SELECT CASE (scf_control%smear%method)
833 : CASE (smear_gaussian, smear_mp, smear_mv)
834 : ! kTS does not have physical meaning in these smearing methods
835 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
836 63 : "Smearing free energy correction:", energy%kTS
837 : CASE DEFAULT
838 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
839 1422 : "Electronic entropic energy:", energy%kTS
840 : END SELECT
841 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
842 1422 : "Fermi energy:", energy%efermi
843 : END IF
844 12134 : IF (dft_control%dft_plus_u) THEN
845 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
846 50 : "DFT+U energy:", energy%dft_plus_u
847 : END IF
848 12134 : IF (dft_control%do_sccs) THEN
849 7 : WRITE (UNIT=output_unit, FMT="(A)") ""
850 7 : CALL print_sccs_results(energy, dft_control%sccs_control, output_unit)
851 : END IF
852 12134 : IF (qmmm) THEN
853 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
854 1746 : "QM/MM Electrostatic energy: ", energy%qmmm_el
855 1746 : IF (qs_env%qmmm_env_qm%image_charge) THEN
856 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
857 10 : "QM/MM image charge energy: ", energy%image_charge
858 : END IF
859 : END IF
860 12134 : IF (dft_control%qs_control%mulliken_restraint) THEN
861 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
862 3 : "Mulliken restraint energy: ", energy%mulliken
863 : END IF
864 12134 : IF (dft_control%qs_control%semi_empirical) THEN
865 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
866 1918 : "Total energy [eV]: ", energy%total*evolt
867 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
868 1918 : "Atomic reference energy [eV]: ", energy%core_self*evolt, &
869 1918 : "Heat of formation [kcal/mol]: ", &
870 3836 : (energy%total + energy%core_self)*kcalmol
871 : ELSE
872 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
873 10216 : "Total energy: ", energy%total
874 10216 : IF (dft_control%smear) THEN
875 2774 : SELECT CASE (scf_control%smear%method)
876 : CASE (smear_fermi_dirac)
877 1352 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
878 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
879 1352 : "Total energy (extrapolated to T->0): ", e_extrapolated
880 1352 : IF (scf_control%gce%do_gce) THEN
881 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
882 1 : "GCE work function [eV]: ", scf_control%gce%prev_workfunction*evolt
883 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,ES25.10))") &
884 1 : "GCE WF-TWF [eV]: ", (scf_control%gce%prev_workfunction - &
885 2 : scf_control%gce%target_workfunction)*evolt
886 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
887 1 : "GCE charge [e]: ", dft_control%pcc_control%charge
888 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
889 1 : "GCE free energy: ", (dft_control%pcc_control%charge + dft_control%charge) &
890 2 : *scf_control%gce%prev_workfunction*evolt
891 : END IF
892 : CASE (smear_gaussian)
893 61 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
894 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
895 1422 : "Total energy (extrapolated to sigma->0): ", e_extrapolated
896 : CASE (smear_mp, smear_mv)
897 : ! Sigma->0 extrapolation does not apply to MP or MV method.
898 : END SELECT
899 : END IF
900 : END IF
901 12134 : IF (qmmm) THEN
902 1746 : IF (qs_env%qmmm_env_qm%image_charge) THEN
903 10 : CALL print_image_coefficients(qs_env%image_coeff, qs_env)
904 : END IF
905 : END IF
906 12134 : CALL m_flush(output_unit)
907 : END IF
908 :
909 23893 : CALL timestop(handle)
910 :
911 23893 : END SUBROUTINE qs_scf_print_scf_summary
912 :
913 : ! **************************************************************************************************
914 : !> \brief collects the 'heavy duty' printing tasks out of the SCF loop
915 : !> \param qs_env ...
916 : !> \param scf_env ...
917 : !> \param para_env ...
918 : !> \par History
919 : !> 03.2006 created [Joost VandeVondele]
920 : ! **************************************************************************************************
921 659943 : SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
922 : TYPE(qs_environment_type), POINTER :: qs_env
923 : TYPE(qs_scf_env_type), POINTER :: scf_env
924 : TYPE(mp_para_env_type), POINTER :: para_env
925 :
926 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_loop_print'
927 :
928 : INTEGER :: after, handle, ic, ispin, iw
929 : LOGICAL :: do_kpoints, omit_headers
930 : REAL(KIND=dp) :: mo_mag_max, mo_mag_min, orthonormality
931 : TYPE(cp_logger_type), POINTER :: logger
932 219981 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
933 : TYPE(dft_control_type), POINTER :: dft_control
934 219981 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
935 : TYPE(qs_rho_type), POINTER :: rho
936 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
937 :
938 439962 : logger => cp_get_default_logger()
939 219981 : CALL timeset(routineN, handle)
940 :
941 : CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
942 219981 : do_kpoints=do_kpoints)
943 :
944 219981 : dft_section => section_vals_get_subs_vals(input, "DFT")
945 219981 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
946 :
947 219981 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
948 470825 : DO ispin = 1, dft_control%nspins
949 :
950 250844 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
951 : dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
952 6888 : CALL get_qs_env(qs_env, rho=rho)
953 6888 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
954 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
955 6888 : extension=".Log")
956 6888 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
957 6888 : after = MIN(MAX(after, 1), 16)
958 13776 : DO ic = 1, SIZE(matrix_p, 2)
959 : CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
960 13776 : output_unit=iw, omit_headers=omit_headers)
961 : END DO
962 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
963 6888 : "PRINT%AO_MATRICES/DENSITY")
964 : END IF
965 :
966 250844 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
967 219981 : dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
968 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
969 5762 : extension=".Log")
970 5762 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
971 5762 : after = MIN(MAX(after, 1), 16)
972 5762 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
973 11524 : DO ic = 1, SIZE(matrix_ks, 2)
974 11524 : IF (dft_control%qs_control%semi_empirical) THEN
975 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
976 5758 : scale=evolt, output_unit=iw, omit_headers=omit_headers)
977 : ELSE
978 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
979 4 : output_unit=iw, omit_headers=omit_headers)
980 : END IF
981 : END DO
982 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
983 5762 : "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
984 : END IF
985 :
986 : END DO
987 :
988 219981 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
989 : scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
990 1172 : IF (do_kpoints) THEN
991 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
992 16 : extension=".scfLog")
993 16 : IF (iw > 0) THEN
994 : WRITE (iw, '(T8,A)') &
995 8 : " K-points: Maximum deviation from MO S-orthonormality not determined"
996 : END IF
997 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
998 16 : "PRINT%MO_ORTHONORMALITY")
999 : ELSE
1000 1156 : CALL get_qs_env(qs_env, mos=mos)
1001 1156 : IF (scf_env%method == special_diag_method_nr) THEN
1002 58 : CALL calculate_orthonormality(orthonormality, mos)
1003 : ELSE
1004 1098 : CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
1005 1098 : CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
1006 : END IF
1007 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
1008 1156 : extension=".scfLog")
1009 1156 : IF (iw > 0) THEN
1010 : WRITE (iw, '(T8,A,T61,E20.4)') &
1011 578 : " Maximum deviation from MO S-orthonormality", orthonormality
1012 : END IF
1013 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1014 1156 : "PRINT%MO_ORTHONORMALITY")
1015 : END IF
1016 : END IF
1017 219981 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1018 : scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
1019 1172 : IF (do_kpoints) THEN
1020 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1021 16 : extension=".scfLog")
1022 16 : IF (iw > 0) THEN
1023 : WRITE (iw, '(T8,A)') &
1024 8 : " K-points: Minimum/Maximum MO magnitude not determined"
1025 : END IF
1026 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1027 16 : "PRINT%MO_MAGNITUDE")
1028 : ELSE
1029 1156 : CALL get_qs_env(qs_env, mos=mos)
1030 1156 : CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
1031 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1032 1156 : extension=".scfLog")
1033 1156 : IF (iw > 0) THEN
1034 : WRITE (iw, '(T8,A,T41,2E20.4)') &
1035 578 : " Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
1036 : END IF
1037 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1038 1156 : "PRINT%MO_MAGNITUDE")
1039 : END IF
1040 : END IF
1041 :
1042 219981 : CALL timestop(handle)
1043 :
1044 219981 : END SUBROUTINE qs_scf_loop_print
1045 :
1046 : ! **************************************************************************************************
1047 : !> \brief writes CDFT constraint information and optionally CDFT scf loop info
1048 : !> \param output_unit where to write the information
1049 : !> \param scf_control settings of the SCF loop
1050 : !> \param scf_env the env which holds convergence data
1051 : !> \param cdft_control the env which holds information about the constraint
1052 : !> \param energy the total energy
1053 : !> \param total_steps the total number of performed SCF iterations
1054 : !> \param should_stop if the calculation should stop
1055 : !> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
1056 : !> \param cdft_loop logical which determines a CDFT SCF loop is active
1057 : !> \par History
1058 : !> 12.2015 created [Nico Holmberg]
1059 : ! **************************************************************************************************
1060 682 : SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1061 : energy, total_steps, should_stop, outer_loop_converged, &
1062 : cdft_loop)
1063 : INTEGER :: output_unit
1064 : TYPE(scf_control_type), POINTER :: scf_control
1065 : TYPE(qs_scf_env_type), POINTER :: scf_env
1066 : TYPE(cdft_control_type), POINTER :: cdft_control
1067 : TYPE(qs_energy_type), POINTER :: energy
1068 : INTEGER :: total_steps
1069 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
1070 : cdft_loop
1071 :
1072 : REAL(KIND=dp) :: outer_loop_eps
1073 :
1074 682 : IF (cdft_loop) THEN
1075 1222 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
1076 568 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
1077 306 : "CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
1078 612 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
1079 568 : IF (outer_loop_converged) THEN
1080 280 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1081 159 : "CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
1082 318 : " iterations or ", total_steps, " steps"
1083 : END IF
1084 : IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
1085 568 : .AND. .NOT. outer_loop_converged) THEN
1086 64 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1087 32 : "CDFT SCF loop FAILED to converge after ", &
1088 64 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
1089 : END IF
1090 : END IF
1091 682 : CALL qs_scf_cdft_constraint_info(output_unit, cdft_control)
1092 :
1093 682 : END SUBROUTINE qs_scf_cdft_info
1094 :
1095 : ! **************************************************************************************************
1096 : !> \brief writes information about the CDFT env
1097 : !> \param output_unit where to write the information
1098 : !> \param cdft_control the CDFT env that stores information about the constraint calculation
1099 : !> \par History
1100 : !> 12.2015 created [Nico Holmberg]
1101 : ! **************************************************************************************************
1102 191 : SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control)
1103 : INTEGER :: output_unit
1104 : TYPE(cdft_control_type), POINTER :: cdft_control
1105 :
1106 191 : IF (output_unit > 0) THEN
1107 : WRITE (output_unit, '(/,A)') &
1108 191 : " ---------------------------------- CDFT --------------------------------------"
1109 : WRITE (output_unit, '(A)') &
1110 191 : " Optimizing a density constraint in an external SCF loop "
1111 191 : WRITE (output_unit, '(A)') " "
1112 206 : SELECT CASE (cdft_control%type)
1113 : CASE (outer_scf_hirshfeld_constraint)
1114 15 : WRITE (output_unit, '(A)') " Type of constraint: Hirshfeld"
1115 : CASE (outer_scf_becke_constraint)
1116 191 : WRITE (output_unit, '(A)') " Type of constraint: Becke"
1117 : END SELECT
1118 191 : WRITE (output_unit, '(A,I8)') " Number of constraints: ", SIZE(cdft_control%group)
1119 191 : WRITE (output_unit, '(A,L8)') " Using fragment densities:", cdft_control%fragment_density
1120 191 : WRITE (output_unit, '(A)') " "
1121 191 : IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
1122 191 : SELECT CASE (cdft_control%constraint_control%optimizer)
1123 : CASE (outer_scf_optimizer_sd)
1124 : WRITE (output_unit, '(A)') &
1125 0 : " Minimizer : SD : steepest descent"
1126 : CASE (outer_scf_optimizer_diis)
1127 : WRITE (output_unit, '(A)') &
1128 15 : " Minimizer : DIIS : direct inversion"
1129 : WRITE (output_unit, '(A)') &
1130 15 : " in the iterative subspace"
1131 : WRITE (output_unit, '(A,I3,A)') &
1132 15 : " using ", &
1133 30 : cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
1134 : CASE (outer_scf_optimizer_bisect)
1135 : WRITE (output_unit, '(A)') &
1136 115 : " Minimizer : BISECT : gradient bisection"
1137 : WRITE (output_unit, '(A,I3)') &
1138 115 : " using a trust count of", &
1139 230 : cdft_control%constraint_control%bisect_trust_count
1140 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
1141 : outer_scf_optimizer_newton_ls)
1142 : CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
1143 60 : cdft_control%constraint_control%optimizer, output_unit)
1144 : CASE (outer_scf_optimizer_secant)
1145 1 : WRITE (output_unit, '(A)') " Minimizer : Secant"
1146 : CASE DEFAULT
1147 191 : CPABORT("Unknown CDFT outer_scf optimizer")
1148 : END SELECT
1149 : WRITE (output_unit, '(/,A,L7)') &
1150 191 : " Reusing OT preconditioner: ", cdft_control%reuse_precond
1151 191 : IF (cdft_control%reuse_precond) THEN
1152 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1153 0 : " using old preconditioner for up to ", &
1154 0 : cdft_control%max_reuse, " subsequent CDFT SCF"
1155 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1156 0 : " iterations if the relevant loop converged in less than ", &
1157 0 : cdft_control%precond_freq, " steps"
1158 : END IF
1159 206 : SELECT CASE (cdft_control%type)
1160 : CASE (outer_scf_hirshfeld_constraint)
1161 15 : WRITE (output_unit, '(/,A)') " Hirshfeld constraint settings"
1162 15 : WRITE (output_unit, '(A)') " "
1163 204 : SELECT CASE (cdft_control%hirshfeld_control%shape_function)
1164 : CASE (shape_function_gaussian)
1165 : WRITE (output_unit, '(A, A8)') &
1166 13 : " Shape function type: ", "Gaussian"
1167 : WRITE (output_unit, '(A)', ADVANCE='NO') &
1168 13 : " Type of Gaussian: "
1169 17 : SELECT CASE (cdft_control%hirshfeld_control%gaussian_shape)
1170 : CASE (radius_default)
1171 2 : WRITE (output_unit, '(A13)') "Default"
1172 : CASE (radius_covalent)
1173 11 : WRITE (output_unit, '(A13)') "Covalent"
1174 : CASE (radius_single)
1175 0 : WRITE (output_unit, '(A13)') "Fixed radius"
1176 : CASE (radius_vdw)
1177 0 : WRITE (output_unit, '(A13)') "Van der Waals"
1178 : CASE (radius_user)
1179 13 : WRITE (output_unit, '(A13)') "User-defined"
1180 :
1181 : END SELECT
1182 : CASE (shape_function_density)
1183 : WRITE (output_unit, '(A, A8)') &
1184 15 : " Shape function type: ", "Density"
1185 : END SELECT
1186 : CASE (outer_scf_becke_constraint)
1187 176 : WRITE (output_unit, '(/, A)') " Becke constraint settings"
1188 176 : WRITE (output_unit, '(A)') " "
1189 283 : SELECT CASE (cdft_control%becke_control%cutoff_type)
1190 : CASE (becke_cutoff_global)
1191 : WRITE (output_unit, '(A,F8.3,A)') &
1192 107 : " Cutoff for partitioning :", cp_unit_from_cp2k(cdft_control%becke_control%rglobal, &
1193 214 : "angstrom"), " angstrom"
1194 : CASE (becke_cutoff_element)
1195 : WRITE (output_unit, '(A)') &
1196 176 : " Using element specific cutoffs for partitioning"
1197 : END SELECT
1198 : WRITE (output_unit, '(A,L7)') &
1199 176 : " Skipping distant gpoints: ", cdft_control%becke_control%should_skip
1200 : WRITE (output_unit, '(A,L7)') &
1201 176 : " Precompute gradients : ", cdft_control%becke_control%in_memory
1202 176 : WRITE (output_unit, '(A)') " "
1203 176 : IF (cdft_control%becke_control%adjust) &
1204 : WRITE (output_unit, '(A)') &
1205 110 : " Using atomic radii to generate a heteronuclear charge partitioning"
1206 176 : WRITE (output_unit, '(A)') " "
1207 367 : IF (.NOT. cdft_control%becke_control%cavity_confine) THEN
1208 : WRITE (output_unit, '(A)') &
1209 19 : " No confinement is active"
1210 : ELSE
1211 157 : WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
1212 158 : SELECT CASE (cdft_control%becke_control%cavity_shape)
1213 : CASE (radius_single)
1214 : WRITE (output_unit, '(A,F8.4, A)') &
1215 1 : " Type of Gaussian : Fixed radius: ", &
1216 2 : cp_unit_from_cp2k(cdft_control%becke_control%rcavity, "angstrom"), " angstrom"
1217 : CASE (radius_covalent)
1218 : WRITE (output_unit, '(A)') &
1219 1 : " Type of Gaussian : Covalent radius "
1220 : CASE (radius_vdw)
1221 : WRITE (output_unit, '(A)') &
1222 154 : " Type of Gaussian : vdW radius "
1223 : CASE (radius_user)
1224 : WRITE (output_unit, '(A)') &
1225 157 : " Type of Gaussian : User radius "
1226 : END SELECT
1227 : WRITE (output_unit, '(A,ES12.4)') &
1228 157 : " Cavity threshold : ", cdft_control%becke_control%eps_cavity
1229 : END IF
1230 : END SELECT
1231 : WRITE (output_unit, '(/,A)') &
1232 191 : " ---------------------------------- CDFT --------------------------------------"
1233 : END IF
1234 :
1235 191 : END SUBROUTINE qs_scf_cdft_initial_info
1236 :
1237 : ! **************************************************************************************************
1238 : !> \brief writes CDFT constraint information
1239 : !> \param output_unit where to write the information
1240 : !> \param cdft_control the env which holds information about the constraint
1241 : !> \par History
1242 : !> 08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]
1243 : ! **************************************************************************************************
1244 4080 : SUBROUTINE qs_scf_cdft_constraint_info(output_unit, cdft_control)
1245 : INTEGER :: output_unit
1246 : TYPE(cdft_control_type), POINTER :: cdft_control
1247 :
1248 : INTEGER :: igroup
1249 :
1250 4080 : IF (output_unit > 0) THEN
1251 2203 : SELECT CASE (cdft_control%type)
1252 : CASE (outer_scf_hirshfeld_constraint)
1253 : WRITE (output_unit, '(/,T3,A,T60)') &
1254 61 : '------------------- Hirshfeld constraint information -------------------'
1255 : CASE (outer_scf_becke_constraint)
1256 : WRITE (output_unit, '(/,T3,A,T60)') &
1257 2081 : '--------------------- Becke constraint information ---------------------'
1258 : CASE DEFAULT
1259 2142 : CPABORT("Unknown CDFT constraint.")
1260 : END SELECT
1261 4839 : DO igroup = 1, SIZE(cdft_control%target)
1262 2697 : IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
1263 : WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
1264 2697 : 'Atomic group :', igroup
1265 4284 : SELECT CASE (cdft_control%group(igroup)%constraint_type)
1266 : CASE (cdft_charge_constraint)
1267 1587 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1268 : WRITE (output_unit, '(T3,A,T42,A)') &
1269 6 : 'Type of constraint :', ADJUSTR('Charge density constraint (frag.)')
1270 : ELSE
1271 : WRITE (output_unit, '(T3,A,T50,A)') &
1272 1581 : 'Type of constraint :', ADJUSTR('Charge density constraint')
1273 : END IF
1274 : CASE (cdft_magnetization_constraint)
1275 8 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1276 : WRITE (output_unit, '(T3,A,T35,A)') &
1277 6 : 'Type of constraint :', ADJUSTR('Magnetization density constraint (frag.)')
1278 : ELSE
1279 : WRITE (output_unit, '(T3,A,T43,A)') &
1280 2 : 'Type of constraint :', ADJUSTR('Magnetization density constraint')
1281 : END IF
1282 : CASE (cdft_alpha_constraint)
1283 551 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1284 : WRITE (output_unit, '(T3,A,T38,A)') &
1285 0 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint (frag.)')
1286 : ELSE
1287 : WRITE (output_unit, '(T3,A,T46,A)') &
1288 551 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint')
1289 : END IF
1290 : CASE (cdft_beta_constraint)
1291 551 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1292 : WRITE (output_unit, '(T3,A,T39,A)') &
1293 0 : 'Type of constraint :', ADJUSTR('Beta spin density constraint (frag.)')
1294 : ELSE
1295 : WRITE (output_unit, '(T3,A,T47,A)') &
1296 551 : 'Type of constraint :', ADJUSTR('Beta spin density constraint')
1297 : END IF
1298 : CASE DEFAULT
1299 2697 : CPABORT("Unknown constraint type.")
1300 : END SELECT
1301 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1302 2697 : 'Target value of constraint :', cdft_control%target(igroup)
1303 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1304 2697 : 'Current value of constraint :', cdft_control%value(igroup)
1305 : WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
1306 2697 : 'Deviation from target :', cdft_control%value(igroup) - cdft_control%target(igroup)
1307 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1308 4839 : 'Strength of constraint :', cdft_control%strength(igroup)
1309 : END DO
1310 : WRITE (output_unit, '(T3,A)') &
1311 2142 : '------------------------------------------------------------------------'
1312 : END IF
1313 :
1314 4080 : END SUBROUTINE qs_scf_cdft_constraint_info
1315 :
1316 : ! **************************************************************************************************
1317 : !> \brief Print grand canonical SCF information for the current SCF iteration.
1318 : !> \param output_unit output unit used for SCF program run information
1319 : !> \param qs_env QS environment
1320 : !> \param just_energy whether this is an energy-only step
1321 : ! **************************************************************************************************
1322 64 : SUBROUTINE qs_scf_gce_info(output_unit, qs_env, just_energy)
1323 :
1324 : INTEGER, INTENT(IN) :: output_unit
1325 : TYPE(qs_environment_type), POINTER :: qs_env
1326 : LOGICAL, INTENT(IN) :: just_energy
1327 :
1328 : REAL(KIND=dp) :: charge, current_wf_ev, delta_wf_ev, &
1329 : free_ener, target_wf_ev
1330 : TYPE(dft_control_type), POINTER :: dft_control
1331 :
1332 64 : IF (output_unit <= 0) RETURN
1333 32 : IF (just_energy) RETURN
1334 :
1335 32 : current_wf_ev = qs_env%scf_control%gce%prev_workfunction*evolt
1336 32 : target_wf_ev = qs_env%scf_control%gce%target_workfunction*evolt
1337 32 : delta_wf_ev = current_wf_ev - target_wf_ev
1338 :
1339 32 : CALL get_qs_env(qs_env, dft_control=dft_control)
1340 32 : charge = dft_control%pcc_control%charge
1341 32 : free_ener = (charge + dft_control%charge)*qs_env%scf_control%gce%prev_workfunction
1342 :
1343 : WRITE (UNIT=output_unit, &
1344 : FMT="(T8,A,T13,A,T24,A,T27,F6.1,A,T40,A,T56,A,T59,ES10.2,A)") &
1345 32 : "GCE", "WF", "=", current_wf_ev, " eV", &
1346 64 : "WF-TWF", "=", delta_wf_ev, " eV"
1347 :
1348 : WRITE (UNIT=output_unit, &
1349 : FMT="(T13,A,T24,A,T27,F7.3,A,T40,A,T56,A,T59,F14.10,A)") &
1350 32 : "Charge", "=", charge, " e", &
1351 64 : "GCE free energy", "=", free_ener, " a.u."
1352 :
1353 : END SUBROUTINE qs_scf_gce_info
1354 :
1355 : END MODULE qs_scf_output
|
