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 24981 : 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 24981 : 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 24981 : scf_env=scf_env, qs_charges=qs_charges)
125 :
126 24981 : gapw = dft_control%qs_control%gapw
127 24981 : gapw_xc = dft_control%qs_control%gapw_xc
128 24981 : qmmm = qs_env%qmmm
129 24981 : nelectron_total = scf_env%nelectron
130 :
131 : CALL qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
132 24981 : dft_control, qmmm, qs_env, gapw, gapw_xc)
133 :
134 24981 : 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 26537 : 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 26537 : CALL timeset(routineN, handle)
155 :
156 26537 : IF (output_unit > 0) THEN
157 28718 : 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 15277 : nmo=nmo)
163 15277 : IF (dft_control%nspins > 1) THEN
164 3672 : WRITE (UNIT=output_unit, FMT="(/,T2,A,I2)") "Spin", ispin
165 : END IF
166 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
167 15277 : "Number of electrons:", nelectron_spin, &
168 15277 : "Number of occupied orbitals:", homo, &
169 59272 : "Number of molecular orbitals:", nmo
170 : END DO
171 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
172 13441 : "Number of orbital functions:", nao, &
173 26882 : "Number of independent orbital functions:", nao - ndep
174 : END IF
175 :
176 26537 : CALL timestop(handle)
177 :
178 26537 : 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 984376 : 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 246094 : 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 246094 : 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 246094 : 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 246094 : 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 246094 : 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 246094 : 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 246094 : 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 246094 : CALL timeset(routineN, handle)
230 :
231 246094 : 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 246094 : scf_control=scf_control)
243 :
244 : ! Quick return, if no printout of MO information is requested
245 246094 : dft_section => section_vals_get_subs_vals(input, "DFT")
246 246094 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
247 246094 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
248 246094 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
249 246094 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS_STATS", c_vals=tmpstringlist)
250 :
251 246094 : print_occup_stats = .FALSE.
252 246094 : occup_stats_occ_threshold = 1e-6_dp
253 246094 : IF (SIZE(tmpstringlist) > 0) READ (tmpstringlist(1), *) print_occup_stats
254 246094 : IF (SIZE(tmpstringlist) > 1) THEN
255 246086 : READ (tmpstringlist(2), *) occup_stats_occ_threshold
256 : END IF
257 :
258 246094 : logger => cp_get_default_logger()
259 246094 : print_mo_info = (cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO") /= 0)
260 :
261 246094 : IF ((.NOT. print_mo_info) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup .OR. print_occup_stats))) THEN
262 238518 : CALL timestop(handle)
263 238518 : RETURN
264 : END IF
265 :
266 7576 : NULLIFY (fm_struct_tmp)
267 7576 : NULLIFY (mo_coeff)
268 7576 : NULLIFY (mo_coeff_deriv)
269 7576 : NULLIFY (mo_eigenvalues)
270 7576 : NULLIFY (mo_set)
271 7576 : NULLIFY (umo_coeff)
272 7576 : NULLIFY (umo_eigenvalues)
273 7576 : NULLIFY (umo_set)
274 :
275 7576 : do_printout = .TRUE.
276 7576 : nspin = dft_control%nspins
277 7576 : nmos_occ = 0
278 :
279 : ! Check, if we have k points
280 7576 : IF (do_kpoints) THEN
281 22 : CALL get_qs_env(qs_env, kpoints=kpoints)
282 22 : nkp = SIZE(kpoints%kp_env)
283 : ELSE
284 7554 : CALL get_qs_env(qs_env, matrix_ks=ks, matrix_s=s)
285 7554 : CPASSERT(ASSOCIATED(ks))
286 7554 : CPASSERT(ASSOCIATED(s))
287 : nkp = 1
288 : END IF
289 :
290 12748 : kp_loop: DO ikp = 1, nkp
291 :
292 8140 : IF (do_kpoints) THEN
293 586 : mos => kpoints%kp_env(ikp)%kpoint_env%mos(1, :)
294 586 : kpoint = ikp
295 : ELSE
296 7554 : CALL get_qs_env(qs_env, matrix_ks=ks, mos=mos)
297 7554 : kpoint = 0 ! Gamma point only
298 : END IF
299 8140 : CPASSERT(ASSOCIATED(mos))
300 :
301 : ! Prepare MO information for printout
302 18344 : DO ispin = 1, nspin
303 :
304 : ! Calculate MO eigenvalues and eigenvector when OT is used
305 8564 : IF (scf_env%method == ot_method_nr) THEN
306 :
307 3190 : solver_method = "OT"
308 :
309 3190 : IF (do_kpoints) THEN
310 0 : CPABORT("The OT method is not implemented for k points")
311 : END IF
312 :
313 3190 : IF (final_mos) THEN
314 :
315 222 : matrix_ks => ks(ispin)%matrix
316 222 : matrix_s => s(1)%matrix
317 :
318 : ! With ADMM, we have to modify the Kohn-Sham matrix
319 222 : IF (dft_control%do_admm) THEN
320 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
321 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, matrix_ks)
322 : END IF
323 :
324 222 : mo_set => mos(ispin)
325 : CALL get_mo_set(mo_set=mo_set, &
326 : mo_coeff=mo_coeff, &
327 : eigenvalues=mo_eigenvalues, &
328 : homo=homo, &
329 : maxocc=maxocc, &
330 : nelectron=nelectron, &
331 : n_el_f=n_el_f, &
332 : nao=nao, &
333 : nmo=nmo, &
334 222 : flexible_electron_count=flexible_electron_count)
335 :
336 222 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
337 222 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
338 : ELSE
339 0 : mo_coeff_deriv => NULL()
340 : END IF
341 :
342 : ! Update the eigenvalues of the occupied orbitals
343 : CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
344 : ks_matrix=matrix_ks, &
345 : evals_arg=mo_eigenvalues, &
346 222 : co_rotate_dbcsr=mo_coeff_deriv)
347 222 : CALL set_mo_occupation(mo_set=mo_set)
348 :
349 : ! Retrieve the index of the last MO for which a printout is requested
350 222 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
351 222 : CPASSERT(ASSOCIATED(mo_index_range))
352 222 : IF (mo_index_range(2) < 0) THEN
353 0 : numo = nao - homo
354 : ELSE
355 222 : numo = MIN(mo_index_range(2) - homo, nao - homo)
356 : END IF
357 :
358 : ! Calculate the unoccupied MO set (umo_set) with OT if needed
359 222 : IF (numo > 0) THEN
360 :
361 : ! Create temporary virtual MO set for printout
362 : CALL cp_fm_struct_create(fm_struct_tmp, &
363 : context=blacs_env, &
364 : para_env=para_env, &
365 : nrow_global=nao, &
366 20 : ncol_global=numo)
367 20 : ALLOCATE (umo_set)
368 : CALL allocate_mo_set(mo_set=umo_set, &
369 : nao=nao, &
370 : nmo=numo, &
371 : nelectron=0, &
372 : n_el_f=n_el_f, &
373 : maxocc=maxocc, &
374 20 : flexible_electron_count=flexible_electron_count)
375 : CALL init_mo_set(mo_set=umo_set, &
376 : fm_struct=fm_struct_tmp, &
377 20 : name="Temporary MO set (unoccupied MOs only) for printout")
378 20 : CALL cp_fm_struct_release(fm_struct_tmp)
379 : CALL get_mo_set(mo_set=umo_set, &
380 : mo_coeff=umo_coeff, &
381 20 : eigenvalues=umo_eigenvalues)
382 :
383 : ! Prepare printout of the additional unoccupied MOs when OT is being employed
384 20 : CALL cp_fm_init_random(umo_coeff)
385 :
386 : ! The FULL_ALL preconditioner makes not much sense for the unoccupied orbitals
387 20 : NULLIFY (local_preconditioner)
388 20 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
389 20 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
390 20 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
391 0 : NULLIFY (local_preconditioner)
392 : END IF
393 : END IF
394 :
395 : ! Calculate the MO information for the request MO index range
396 : CALL ot_eigensolver(matrix_h=matrix_ks, &
397 : matrix_s=matrix_s, &
398 : matrix_c_fm=umo_coeff, &
399 : matrix_orthogonal_space_fm=mo_coeff, &
400 : eps_gradient=scf_control%eps_lumos, &
401 : preconditioner=local_preconditioner, &
402 : iter_max=scf_control%max_iter_lumos, &
403 20 : size_ortho_space=nmo)
404 :
405 : CALL calculate_subspace_eigenvalues(orbitals=umo_coeff, &
406 : ks_matrix=matrix_ks, &
407 20 : evals_arg=umo_eigenvalues)
408 20 : CALL set_mo_occupation(mo_set=umo_set)
409 :
410 : END IF ! numo > 0
411 :
412 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
413 222 : IF (dft_control%do_admm) THEN
414 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
415 : END IF
416 :
417 : ELSE
418 :
419 : message = "The MO information is only calculated after SCF convergence "// &
420 2968 : "is achieved when the orbital transformation (OT) method is used"
421 2968 : CPWARN(TRIM(message))
422 2968 : do_printout = .FALSE.
423 2968 : EXIT kp_loop
424 :
425 : END IF ! final MOs
426 :
427 : ELSE
428 :
429 5374 : solver_method = "TD"
430 5374 : mo_set => mos(ispin)
431 5374 : NULLIFY (umo_set)
432 :
433 : END IF ! OT is used
434 :
435 : ! Print MO information
436 5596 : NULLIFY (cart_overlap_qs_env)
437 5596 : IF ((ikp == 1) .AND. (ispin == 1)) cart_overlap_qs_env => qs_env
438 5596 : IF (nspin > 1) THEN
439 424 : SELECT CASE (ispin)
440 : CASE (1)
441 424 : spin = "ALPHA"
442 : CASE (2)
443 424 : spin = "BETA"
444 : CASE DEFAULT
445 848 : CPABORT("Invalid spin")
446 : END SELECT
447 848 : IF (ASSOCIATED(umo_set)) THEN
448 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
449 : final_mos=final_mos, spin=TRIM(spin), solver_method=solver_method, &
450 12 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
451 : ELSE
452 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
453 : final_mos=final_mos, spin=TRIM(spin), solver_method=solver_method, &
454 836 : qs_env=cart_overlap_qs_env)
455 : END IF
456 : ELSE
457 4748 : IF (ASSOCIATED(umo_set)) THEN
458 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
459 : final_mos=final_mos, solver_method=solver_method, &
460 8 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
461 : ELSE
462 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
463 : final_mos=final_mos, solver_method=solver_method, &
464 4740 : qs_env=cart_overlap_qs_env)
465 : END IF
466 : END IF
467 :
468 46350 : nmos_occ(ispin) = MAX(nmos_occ(ispin), COUNT(mo_set%occupation_numbers > occup_stats_occ_threshold))
469 :
470 : ! Deallocate temporary objects needed for OT
471 5596 : IF (scf_env%method == ot_method_nr) THEN
472 222 : IF (ASSOCIATED(umo_set)) THEN
473 20 : CALL deallocate_mo_set(umo_set)
474 20 : DEALLOCATE (umo_set)
475 : END IF
476 222 : NULLIFY (matrix_ks)
477 222 : NULLIFY (matrix_s)
478 : END IF
479 10768 : NULLIFY (mo_set)
480 :
481 : END DO ! ispin
482 :
483 : END DO kp_loop
484 :
485 7576 : IF (do_printout .AND. print_mo_info .AND. print_occup_stats) THEN
486 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
487 : ignore_should_output=print_mo_info, &
488 8 : extension=".MOLog")
489 8 : IF (iw > 0) THEN
490 4 : IF (SIZE(mos) > 1) THEN
491 4 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (ALPHA):", nmos_occ(1)
492 4 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (BETA): ", nmos_occ(2)
493 : ELSE
494 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied: ", nmos_occ(1)
495 : END IF
496 4 : WRITE (UNIT=iw, FMT="(A)") ""
497 : END IF
498 : CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
499 8 : ignore_should_output=print_mo_info)
500 : END IF
501 :
502 7576 : CALL timestop(handle)
503 :
504 246094 : END SUBROUTINE qs_scf_write_mos
505 :
506 : ! **************************************************************************************************
507 : !> \brief writes basic information obtained in a scf outer loop step
508 : !> \param output_unit ...
509 : !> \param scf_control ...
510 : !> \param scf_env ...
511 : !> \param energy ...
512 : !> \param total_steps ...
513 : !> \param should_stop ...
514 : !> \param outer_loop_converged ...
515 : ! **************************************************************************************************
516 5617 : SUBROUTINE qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
517 : energy, total_steps, should_stop, outer_loop_converged)
518 : INTEGER :: output_unit
519 : TYPE(scf_control_type), POINTER :: scf_control
520 : TYPE(qs_scf_env_type), POINTER :: scf_env
521 : TYPE(qs_energy_type), POINTER :: energy
522 : INTEGER :: total_steps
523 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged
524 :
525 : REAL(KIND=dp) :: outer_loop_eps
526 :
527 11234 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
528 5617 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
529 2929 : "outer SCF iter = ", scf_env%outer_scf%iter_count, &
530 5858 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
531 :
532 5617 : IF (outer_loop_converged) THEN
533 4583 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
534 2405 : "outer SCF loop converged in", scf_env%outer_scf%iter_count, &
535 4810 : " iterations or ", total_steps, " steps"
536 : ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
537 1034 : .OR. should_stop) THEN
538 108 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
539 54 : "outer SCF loop FAILED to converge after ", &
540 108 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
541 : END IF
542 :
543 5617 : END SUBROUTINE qs_scf_outer_loop_info
544 :
545 : ! **************************************************************************************************
546 : !> \brief writes basic information obtained in a scf step
547 : !> \param scf_env ...
548 : !> \param output_unit ...
549 : !> \param just_energy ...
550 : !> \param t1 ...
551 : !> \param t2 ...
552 : !> \param energy ...
553 : ! **************************************************************************************************
554 227585 : SUBROUTINE qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
555 :
556 : TYPE(qs_scf_env_type), POINTER :: scf_env
557 : INTEGER :: output_unit
558 : LOGICAL :: just_energy
559 : REAL(KIND=dp) :: t1, t2
560 : TYPE(qs_energy_type), POINTER :: energy
561 :
562 227585 : IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
563 114899 : IF (just_energy) THEN
564 : WRITE (UNIT=output_unit, &
565 : FMT="(T2,A,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
566 7421 : " -", TRIM(scf_env%iter_method), scf_env%iter_param, t2 - t1, energy%total
567 : ELSE
568 97081 : IF ((ABS(scf_env%iter_delta) < 1.0E-8_dp) .OR. &
569 107478 : (ABS(scf_env%iter_delta) >= 1.0E5_dp)) THEN
570 : WRITE (UNIT=output_unit, &
571 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
572 10397 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
573 20794 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
574 : ELSE
575 : WRITE (UNIT=output_unit, &
576 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
577 97081 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
578 194162 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
579 : END IF
580 : END IF
581 : END IF
582 :
583 227585 : END SUBROUTINE qs_scf_loop_info
584 :
585 : ! **************************************************************************************************
586 : !> \brief writes rather detailed summary of densities and energies
587 : !> after the SCF
588 : !> \param output_unit ...
589 : !> \param rho ...
590 : !> \param qs_charges ...
591 : !> \param energy ...
592 : !> \param nelectron_total ...
593 : !> \param dft_control ...
594 : !> \param qmmm ...
595 : !> \param qs_env ...
596 : !> \param gapw ...
597 : !> \param gapw_xc ...
598 : !> \par History
599 : !> 03.2006 created [Joost VandeVondele]
600 : !> 10.2019 print dipole moment [SGh]
601 : !> 11.2022 print SCCS results [MK]
602 : ! **************************************************************************************************
603 24981 : SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
604 : dft_control, qmmm, qs_env, gapw, gapw_xc)
605 : INTEGER, INTENT(IN) :: output_unit
606 : TYPE(qs_rho_type), POINTER :: rho
607 : TYPE(qs_charges_type), POINTER :: qs_charges
608 : TYPE(qs_energy_type), POINTER :: energy
609 : INTEGER, INTENT(IN) :: nelectron_total
610 : TYPE(dft_control_type), POINTER :: dft_control
611 : LOGICAL, INTENT(IN) :: qmmm
612 : TYPE(qs_environment_type), POINTER :: qs_env
613 : LOGICAL, INTENT(IN) :: gapw, gapw_xc
614 :
615 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_scf_summary'
616 :
617 : INTEGER :: bc, handle, ispin, psolver
618 : REAL(kind=dp) :: e_extrapolated, exc1_energy, exc_energy, &
619 : implicit_ps_ehartree, tot1_h, tot1_s
620 24981 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
621 : TYPE(pw_env_type), POINTER :: pw_env
622 : TYPE(scf_control_type), POINTER :: scf_control
623 :
624 24981 : NULLIFY (tot_rho_r, pw_env)
625 24981 : CALL timeset(routineN, handle)
626 :
627 24981 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, scf_control=scf_control)
628 24981 : psolver = pw_env%poisson_env%parameters%solver
629 :
630 24981 : IF (output_unit > 0) THEN
631 12673 : CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
632 12673 : IF (.NOT. (dft_control%qs_control%semi_empirical .OR. &
633 : dft_control%qs_control%xtb .OR. &
634 : dft_control%qs_control%dftb)) THEN
635 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T41,2F20.10))") &
636 6396 : "Electronic density on regular grids: ", &
637 6396 : accurate_sum(tot_rho_r), &
638 6396 : accurate_sum(tot_rho_r) + nelectron_total, &
639 6396 : "Core density on regular grids:", &
640 6396 : qs_charges%total_rho_core_rspace, &
641 : qs_charges%total_rho_core_rspace + &
642 : qs_charges%total_rho1_hard_nuc - &
643 12792 : REAL(nelectron_total + dft_control%charge, dp)
644 :
645 6396 : IF (dft_control%correct_surf_dip) THEN
646 : WRITE (UNIT=output_unit, FMT="((T3,A,/,T3,A,T41,F20.10))") &
647 5 : "Total dipole moment perpendicular to ", &
648 5 : "the slab [electrons-Angstroem]: ", &
649 10 : qs_env%surface_dipole_moment
650 : END IF
651 :
652 6396 : IF (gapw) THEN
653 1213 : tot1_h = qs_charges%total_rho1_hard(1)
654 1213 : tot1_s = qs_charges%total_rho1_soft(1)
655 1444 : DO ispin = 2, dft_control%nspins
656 231 : tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
657 1444 : tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
658 : END DO
659 : WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
660 1213 : "Hard and soft densities (Lebedev):", &
661 2426 : tot1_h, tot1_s
662 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
663 1213 : "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
664 1213 : accurate_sum(tot_rho_r) + tot1_h - tot1_s, &
665 1213 : "Total charge density (r-space): ", &
666 : accurate_sum(tot_rho_r) + tot1_h - tot1_s &
667 : + qs_charges%total_rho_core_rspace &
668 2426 : + qs_charges%total_rho1_hard_nuc
669 1213 : IF (qs_charges%total_rho1_hard_nuc /= 0.0_dp) THEN
670 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
671 4 : "Total CNEO nuc. char. den. (Lebedev): ", &
672 4 : qs_charges%total_rho1_hard_nuc, &
673 4 : "Total CNEO soft char. den. (Lebedev): ", &
674 4 : qs_charges%total_rho1_soft_nuc_lebedev, &
675 4 : "Total CNEO soft char. den. (r-space): ", &
676 4 : qs_charges%total_rho1_soft_nuc_rspace, &
677 4 : "Total soft Rho_e+n+0 (g-space):", &
678 8 : qs_charges%total_rho_gspace
679 : ELSE
680 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
681 1209 : "Total Rho_soft + Rho0_soft (g-space):", &
682 2418 : qs_charges%total_rho_gspace
683 : END IF
684 : ! only add total_rho1_hard_nuc for gapw as cneo requires gapw
685 : ELSE
686 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
687 5183 : "Total charge density on r-space grids: ", &
688 : accurate_sum(tot_rho_r) + &
689 5183 : qs_charges%total_rho_core_rspace, &
690 5183 : "Total charge density g-space grids: ", &
691 10366 : qs_charges%total_rho_gspace
692 : END IF
693 : END IF
694 12673 : IF (dft_control%qs_control%semi_empirical) THEN
695 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
696 1917 : "Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
697 1917 : "Core Hamiltonian energy [eV]: ", energy%core*evolt, &
698 1917 : "Two-electron integral energy [eV]: ", energy%hartree*evolt, &
699 1917 : "Electronic energy [eV]: ", &
700 3834 : (energy%core + 0.5_dp*energy%hartree)*evolt
701 1917 : IF (energy%dispersion /= 0.0_dp) THEN
702 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
703 8 : "Dispersion energy [eV]: ", energy%dispersion*evolt
704 : END IF
705 10756 : ELSE IF (dft_control%qs_control%dftb) THEN
706 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
707 1184 : "Core Hamiltonian energy: ", energy%core, &
708 1184 : "Repulsive potential energy: ", energy%repulsive, &
709 1184 : "Electronic energy: ", energy%hartree, &
710 2368 : "Dispersion energy: ", energy%dispersion
711 1184 : IF (energy%dftb3 /= 0.0_dp) THEN
712 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
713 376 : "DFTB3 3rd order energy: ", energy%dftb3
714 : END IF
715 1184 : IF (energy%efield /= 0.0_dp) THEN
716 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
717 16 : "Electric field interaction energy: ", energy%efield
718 : END IF
719 9572 : ELSE IF (dft_control%qs_control%xtb) THEN
720 3176 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
721 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
722 1334 : "Core Hamiltonian energy: ", energy%core, &
723 1334 : "Repulsive potential energy: ", energy%repulsive, &
724 1334 : "Electrostatic energy: ", energy%el_stat, &
725 1334 : "Self-consistent dispersion energy: ", energy%dispersion_sc, &
726 1334 : "Non-self consistent dispersion energy: ", energy%dispersion, &
727 2668 : "Correction for halogen bonding: ", energy%xtb_xb_inter
728 : ELSE
729 1842 : 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 1842 : ELSE IF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
737 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
738 1842 : "Core Hamiltonian energy: ", energy%core, &
739 1842 : "Repulsive potential energy: ", energy%repulsive, &
740 1842 : "Electronic energy: ", energy%hartree, &
741 1842 : "DFTB3 3rd order energy: ", energy%dftb3, &
742 3684 : "Dispersion energy: ", energy%dispersion
743 1842 : IF (dft_control%qs_control%xtb_control%xb_interaction) THEN
744 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
745 1822 : "Correction for halogen bonding: ", energy%xtb_xb_inter
746 : END IF
747 0 : ELSE IF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
748 0 : CPABORT("gfn_typ 2 NYA")
749 : ELSE
750 0 : CPABORT("invalid gfn_typ")
751 : END IF
752 : END IF
753 3176 : IF (dft_control%qs_control%xtb_control%do_nonbonded) THEN
754 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
755 12 : "Correction for nonbonded interactions: ", energy%xtb_nonbonded
756 : END IF
757 3176 : IF (energy%efield /= 0.0_dp) THEN
758 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
759 406 : "Electric field interaction energy: ", energy%efield
760 : END IF
761 : ELSE
762 6396 : IF (dft_control%do_admm) THEN
763 554 : exc_energy = energy%exc + energy%exc_aux_fit
764 554 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1 + energy%exc1_aux_fit
765 : ELSE
766 5842 : exc_energy = energy%exc
767 5842 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1
768 : END IF
769 :
770 6396 : IF (psolver == pw_poisson_implicit) THEN
771 60 : implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
772 60 : bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
773 41 : SELECT CASE (bc)
774 : CASE (MIXED_PERIODIC_BC, MIXED_BC)
775 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
776 41 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
777 41 : "Self energy of the core charge distribution: ", energy%core_self, &
778 41 : "Core Hamiltonian energy: ", energy%core, &
779 41 : "Hartree energy: ", implicit_ps_ehartree, &
780 41 : "Electric enthalpy: ", energy%hartree, &
781 82 : "Exchange-correlation energy: ", exc_energy
782 : CASE (PERIODIC_BC, NEUMANN_BC)
783 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
784 19 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
785 19 : "Self energy of the core charge distribution: ", energy%core_self, &
786 19 : "Core Hamiltonian energy: ", energy%core, &
787 19 : "Hartree energy: ", energy%hartree, &
788 79 : "Exchange-correlation energy: ", exc_energy
789 : END SELECT
790 : ELSE
791 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
792 6336 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
793 6336 : "Self energy of the core charge distribution: ", energy%core_self, &
794 6336 : "Core Hamiltonian energy: ", energy%core, &
795 6336 : "Hartree energy: ", energy%hartree, &
796 12672 : "Exchange-correlation energy: ", exc_energy
797 : END IF
798 6396 : IF (energy%e_hartree /= 0.0_dp) THEN
799 : WRITE (UNIT=output_unit, FMT="(T3,A,/,T3,A,T56,F25.14)") &
800 44 : "Coulomb Electron-Electron Interaction Energy ", &
801 88 : "- Already included in the total Hartree term ", energy%e_hartree
802 : END IF
803 6396 : IF (energy%ex /= 0.0_dp) THEN
804 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
805 1247 : "Hartree-Fock Exchange energy: ", energy%ex
806 : END IF
807 6396 : IF (energy%dispersion /= 0.0_dp) THEN
808 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
809 217 : "Dispersion energy: ", energy%dispersion
810 : END IF
811 6396 : IF (energy%gcp /= 0.0_dp) THEN
812 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
813 3 : "gCP energy: ", energy%gcp
814 : END IF
815 6396 : IF (energy%efield /= 0.0_dp) THEN
816 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
817 488 : "Electric field interaction energy: ", energy%efield
818 : END IF
819 6396 : IF (gapw) THEN
820 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
821 1213 : "GAPW| Exc from hard and soft atomic rho1: ", exc1_energy, &
822 2426 : "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
823 : END IF
824 6396 : IF (gapw_xc) THEN
825 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
826 226 : "GAPW_XC| Exc from hard and soft atomic rho1: ", exc1_energy
827 : END IF
828 6396 : IF (energy%core_cneo /= 0.0_dp) THEN
829 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
830 4 : "CNEO| quantum nuclear core energy: ", energy%core_cneo
831 : END IF
832 : END IF
833 12673 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
834 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
835 2 : "Electronic entropic energy:", energy%kTS
836 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
837 2 : "Fermi energy:", energy%efermi
838 : END IF
839 12673 : IF (dft_control%smear) THEN
840 1688 : SELECT CASE (scf_control%smear%method)
841 : CASE (smear_gaussian, smear_mp, smear_mv)
842 : ! kTS does not have physical meaning in these smearing methods
843 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
844 63 : "Smearing free energy correction:", energy%kTS
845 : CASE DEFAULT
846 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
847 1625 : "Electronic entropic energy:", energy%kTS
848 : END SELECT
849 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
850 1625 : "Fermi energy:", energy%efermi
851 : END IF
852 12673 : IF (dft_control%dft_plus_u) THEN
853 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
854 85 : "DFT+U energy:", energy%dft_plus_u
855 : END IF
856 12673 : IF (dft_control%do_sccs) THEN
857 7 : WRITE (UNIT=output_unit, FMT="(A)") ""
858 7 : CALL print_sccs_results(energy, dft_control%sccs_control, output_unit)
859 : END IF
860 12673 : IF (qmmm) THEN
861 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
862 1856 : "QM/MM Electrostatic energy: ", energy%qmmm_el
863 1856 : IF (qs_env%qmmm_env_qm%image_charge) THEN
864 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
865 10 : "QM/MM image charge energy: ", energy%image_charge
866 : END IF
867 : END IF
868 12673 : IF (dft_control%qs_control%mulliken_restraint) THEN
869 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
870 3 : "Mulliken restraint energy: ", energy%mulliken
871 : END IF
872 12673 : IF (dft_control%qs_control%semi_empirical) THEN
873 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
874 1917 : "Total energy [eV]: ", energy%total*evolt
875 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
876 1917 : "Atomic reference energy [eV]: ", energy%core_self*evolt, &
877 1917 : "Heat of formation [kcal/mol]: ", &
878 3834 : (energy%total + energy%core_self)*kcalmol
879 : ELSE
880 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
881 10756 : "Total energy: ", energy%total
882 10756 : IF (dft_control%smear) THEN
883 3180 : SELECT CASE (scf_control%smear%method)
884 : CASE (smear_fermi_dirac)
885 1555 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
886 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
887 1555 : "Total energy (extrapolated to T->0): ", e_extrapolated
888 1555 : IF (scf_control%gce%do_gce) THEN
889 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
890 1 : "GCE work function [eV]: ", scf_control%gce%prev_workfunction*evolt
891 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,ES25.10))") &
892 1 : "GCE WF-TWF [eV]: ", (scf_control%gce%prev_workfunction - &
893 2 : scf_control%gce%target_workfunction)*evolt
894 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
895 1 : "GCE charge [e]: ", dft_control%pcc_control%charge
896 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
897 1 : "GCE free energy: ", (dft_control%pcc_control%charge + dft_control%charge) &
898 2 : *scf_control%gce%prev_workfunction*evolt
899 : END IF
900 : CASE (smear_gaussian)
901 61 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
902 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
903 1625 : "Total energy (extrapolated to sigma->0): ", e_extrapolated
904 : CASE (smear_mp, smear_mv)
905 : ! Sigma->0 extrapolation does not apply to MP or MV method.
906 : END SELECT
907 : END IF
908 : END IF
909 12673 : IF (qmmm) THEN
910 1856 : IF (qs_env%qmmm_env_qm%image_charge) THEN
911 10 : CALL print_image_coefficients(qs_env%image_coeff, qs_env)
912 : END IF
913 : END IF
914 12673 : CALL m_flush(output_unit)
915 : END IF
916 :
917 24981 : CALL timestop(handle)
918 :
919 24981 : END SUBROUTINE qs_scf_print_scf_summary
920 :
921 : ! **************************************************************************************************
922 : !> \brief collects the 'heavy duty' printing tasks out of the SCF loop
923 : !> \param qs_env ...
924 : !> \param scf_env ...
925 : !> \param para_env ...
926 : !> \par History
927 : !> 03.2006 created [Joost VandeVondele]
928 : ! **************************************************************************************************
929 691245 : SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
930 : TYPE(qs_environment_type), POINTER :: qs_env
931 : TYPE(qs_scf_env_type), POINTER :: scf_env
932 : TYPE(mp_para_env_type), POINTER :: para_env
933 :
934 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_loop_print'
935 :
936 : INTEGER :: after, handle, ic, ispin, iw
937 : LOGICAL :: do_kpoints, omit_headers
938 : REAL(KIND=dp) :: mo_mag_max, mo_mag_min, orthonormality
939 : TYPE(cp_logger_type), POINTER :: logger
940 230415 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
941 : TYPE(dft_control_type), POINTER :: dft_control
942 230415 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
943 : TYPE(qs_rho_type), POINTER :: rho
944 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
945 :
946 460830 : logger => cp_get_default_logger()
947 230415 : CALL timeset(routineN, handle)
948 :
949 : CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
950 230415 : do_kpoints=do_kpoints)
951 :
952 230415 : dft_section => section_vals_get_subs_vals(input, "DFT")
953 230415 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
954 :
955 230415 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
956 495259 : DO ispin = 1, dft_control%nspins
957 :
958 264844 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
959 : dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
960 6884 : CALL get_qs_env(qs_env, rho=rho)
961 6884 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
962 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
963 6884 : extension=".Log")
964 6884 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
965 6884 : after = MIN(MAX(after, 1), 16)
966 13768 : DO ic = 1, SIZE(matrix_p, 2)
967 : CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
968 13768 : output_unit=iw, omit_headers=omit_headers)
969 : END DO
970 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
971 6884 : "PRINT%AO_MATRICES/DENSITY")
972 : END IF
973 :
974 264844 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
975 230415 : dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
976 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
977 5758 : extension=".Log")
978 5758 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
979 5758 : after = MIN(MAX(after, 1), 16)
980 5758 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
981 11516 : DO ic = 1, SIZE(matrix_ks, 2)
982 11516 : IF (dft_control%qs_control%semi_empirical) THEN
983 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
984 5754 : scale=evolt, output_unit=iw, omit_headers=omit_headers)
985 : ELSE
986 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
987 4 : output_unit=iw, omit_headers=omit_headers)
988 : END IF
989 : END DO
990 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
991 5758 : "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
992 : END IF
993 :
994 : END DO
995 :
996 230415 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
997 : scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
998 1182 : IF (do_kpoints) THEN
999 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
1000 16 : extension=".scfLog")
1001 16 : IF (iw > 0) THEN
1002 : WRITE (iw, '(T8,A)') &
1003 8 : " K-points: Maximum deviation from MO S-orthonormality not determined"
1004 : END IF
1005 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1006 16 : "PRINT%MO_ORTHONORMALITY")
1007 : ELSE
1008 1166 : CALL get_qs_env(qs_env, mos=mos)
1009 1166 : IF (scf_env%method == special_diag_method_nr) THEN
1010 58 : CALL calculate_orthonormality(orthonormality, mos)
1011 : ELSE
1012 1108 : CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
1013 1108 : CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
1014 : END IF
1015 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
1016 1166 : extension=".scfLog")
1017 1166 : IF (iw > 0) THEN
1018 : WRITE (iw, '(T8,A,T61,E20.4)') &
1019 583 : " Maximum deviation from MO S-orthonormality", orthonormality
1020 : END IF
1021 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1022 1166 : "PRINT%MO_ORTHONORMALITY")
1023 : END IF
1024 : END IF
1025 230415 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1026 : scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
1027 1182 : IF (do_kpoints) THEN
1028 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1029 16 : extension=".scfLog")
1030 16 : IF (iw > 0) THEN
1031 : WRITE (iw, '(T8,A)') &
1032 8 : " K-points: Minimum/Maximum MO magnitude not determined"
1033 : END IF
1034 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1035 16 : "PRINT%MO_MAGNITUDE")
1036 : ELSE
1037 1166 : CALL get_qs_env(qs_env, mos=mos)
1038 1166 : CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
1039 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1040 1166 : extension=".scfLog")
1041 1166 : IF (iw > 0) THEN
1042 : WRITE (iw, '(T8,A,T41,2E20.4)') &
1043 583 : " Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
1044 : END IF
1045 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1046 1166 : "PRINT%MO_MAGNITUDE")
1047 : END IF
1048 : END IF
1049 :
1050 230415 : CALL timestop(handle)
1051 :
1052 230415 : END SUBROUTINE qs_scf_loop_print
1053 :
1054 : ! **************************************************************************************************
1055 : !> \brief writes CDFT constraint information and optionally CDFT scf loop info
1056 : !> \param output_unit where to write the information
1057 : !> \param scf_control settings of the SCF loop
1058 : !> \param scf_env the env which holds convergence data
1059 : !> \param cdft_control the env which holds information about the constraint
1060 : !> \param energy the total energy
1061 : !> \param total_steps the total number of performed SCF iterations
1062 : !> \param should_stop if the calculation should stop
1063 : !> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
1064 : !> \param cdft_loop logical which determines a CDFT SCF loop is active
1065 : !> \par History
1066 : !> 12.2015 created [Nico Holmberg]
1067 : ! **************************************************************************************************
1068 708 : SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1069 : energy, total_steps, should_stop, outer_loop_converged, &
1070 : cdft_loop)
1071 : INTEGER :: output_unit
1072 : TYPE(scf_control_type), POINTER :: scf_control
1073 : TYPE(qs_scf_env_type), POINTER :: scf_env
1074 : TYPE(cdft_control_type), POINTER :: cdft_control
1075 : TYPE(qs_energy_type), POINTER :: energy
1076 : INTEGER :: total_steps
1077 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
1078 : cdft_loop
1079 :
1080 : REAL(KIND=dp) :: outer_loop_eps
1081 :
1082 708 : IF (cdft_loop) THEN
1083 1276 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
1084 594 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
1085 319 : "CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
1086 638 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
1087 594 : IF (outer_loop_converged) THEN
1088 284 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1089 161 : "CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
1090 322 : " iterations or ", total_steps, " steps"
1091 : END IF
1092 : IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
1093 594 : .AND. .NOT. outer_loop_converged) THEN
1094 74 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1095 37 : "CDFT SCF loop FAILED to converge after ", &
1096 74 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
1097 : END IF
1098 : END IF
1099 708 : CALL qs_scf_cdft_constraint_info(output_unit, cdft_control)
1100 :
1101 708 : END SUBROUTINE qs_scf_cdft_info
1102 :
1103 : ! **************************************************************************************************
1104 : !> \brief writes information about the CDFT env
1105 : !> \param output_unit where to write the information
1106 : !> \param cdft_control the CDFT env that stores information about the constraint calculation
1107 : !> \par History
1108 : !> 12.2015 created [Nico Holmberg]
1109 : ! **************************************************************************************************
1110 198 : SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control)
1111 : INTEGER :: output_unit
1112 : TYPE(cdft_control_type), POINTER :: cdft_control
1113 :
1114 198 : IF (output_unit > 0) THEN
1115 : WRITE (output_unit, '(/,A)') &
1116 198 : " ---------------------------------- CDFT --------------------------------------"
1117 : WRITE (output_unit, '(A)') &
1118 198 : " Optimizing a density constraint in an external SCF loop "
1119 198 : WRITE (output_unit, '(A)') " "
1120 216 : SELECT CASE (cdft_control%type)
1121 : CASE (outer_scf_hirshfeld_constraint)
1122 18 : WRITE (output_unit, '(A)') " Type of constraint: Hirshfeld"
1123 : CASE (outer_scf_becke_constraint)
1124 198 : WRITE (output_unit, '(A)') " Type of constraint: Becke"
1125 : END SELECT
1126 198 : WRITE (output_unit, '(A,I8)') " Number of constraints: ", SIZE(cdft_control%group)
1127 198 : WRITE (output_unit, '(A,L8)') " Using fragment densities:", cdft_control%fragment_density
1128 198 : WRITE (output_unit, '(A)') " "
1129 198 : IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
1130 198 : SELECT CASE (cdft_control%constraint_control%optimizer)
1131 : CASE (outer_scf_optimizer_sd)
1132 : WRITE (output_unit, '(A)') &
1133 0 : " Minimizer : SD : steepest descent"
1134 : CASE (outer_scf_optimizer_diis)
1135 : WRITE (output_unit, '(A)') &
1136 17 : " Minimizer : DIIS : direct inversion"
1137 : WRITE (output_unit, '(A)') &
1138 17 : " in the iterative subspace"
1139 : WRITE (output_unit, '(A,I3,A)') &
1140 17 : " using ", &
1141 34 : cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
1142 : CASE (outer_scf_optimizer_bisect)
1143 : WRITE (output_unit, '(A)') &
1144 120 : " Minimizer : BISECT : gradient bisection"
1145 : WRITE (output_unit, '(A,I3)') &
1146 120 : " using a trust count of", &
1147 240 : cdft_control%constraint_control%bisect_trust_count
1148 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
1149 : outer_scf_optimizer_newton_ls)
1150 : CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
1151 60 : cdft_control%constraint_control%optimizer, output_unit)
1152 : CASE (outer_scf_optimizer_secant)
1153 1 : WRITE (output_unit, '(A)') " Minimizer : Secant"
1154 : CASE DEFAULT
1155 198 : CPABORT("Unknown CDFT outer_scf optimizer")
1156 : END SELECT
1157 : WRITE (output_unit, '(/,A,L7)') &
1158 198 : " Reusing OT preconditioner: ", cdft_control%reuse_precond
1159 198 : IF (cdft_control%reuse_precond) THEN
1160 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1161 0 : " using old preconditioner for up to ", &
1162 0 : cdft_control%max_reuse, " subsequent CDFT SCF"
1163 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1164 0 : " iterations if the relevant loop converged in less than ", &
1165 0 : cdft_control%precond_freq, " steps"
1166 : END IF
1167 216 : SELECT CASE (cdft_control%type)
1168 : CASE (outer_scf_hirshfeld_constraint)
1169 18 : WRITE (output_unit, '(/,A)') " Hirshfeld constraint settings"
1170 18 : WRITE (output_unit, '(A)') " "
1171 214 : SELECT CASE (cdft_control%hirshfeld_control%shape_function)
1172 : CASE (shape_function_gaussian)
1173 : WRITE (output_unit, '(A, A8)') &
1174 16 : " Shape function type: ", "Gaussian"
1175 : WRITE (output_unit, '(A)', ADVANCE='NO') &
1176 16 : " Type of Gaussian: "
1177 20 : SELECT CASE (cdft_control%hirshfeld_control%gaussian_shape)
1178 : CASE (radius_default)
1179 2 : WRITE (output_unit, '(A13)') "Default"
1180 : CASE (radius_covalent)
1181 14 : WRITE (output_unit, '(A13)') "Covalent"
1182 : CASE (radius_single)
1183 0 : WRITE (output_unit, '(A13)') "Fixed radius"
1184 : CASE (radius_vdw)
1185 0 : WRITE (output_unit, '(A13)') "Van der Waals"
1186 : CASE (radius_user)
1187 16 : WRITE (output_unit, '(A13)') "User-defined"
1188 :
1189 : END SELECT
1190 : CASE (shape_function_density)
1191 : WRITE (output_unit, '(A, A8)') &
1192 18 : " Shape function type: ", "Density"
1193 : END SELECT
1194 : CASE (outer_scf_becke_constraint)
1195 180 : WRITE (output_unit, '(/, A)') " Becke constraint settings"
1196 180 : WRITE (output_unit, '(A)') " "
1197 291 : SELECT CASE (cdft_control%becke_control%cutoff_type)
1198 : CASE (becke_cutoff_global)
1199 : WRITE (output_unit, '(A,F8.3,A)') &
1200 111 : " Cutoff for partitioning :", cp_unit_from_cp2k(cdft_control%becke_control%rglobal, &
1201 222 : "angstrom"), " angstrom"
1202 : CASE (becke_cutoff_element)
1203 : WRITE (output_unit, '(A)') &
1204 180 : " Using element specific cutoffs for partitioning"
1205 : END SELECT
1206 : WRITE (output_unit, '(A,L7)') &
1207 180 : " Skipping distant gpoints: ", cdft_control%becke_control%should_skip
1208 : WRITE (output_unit, '(A,L7)') &
1209 180 : " Precompute gradients : ", cdft_control%becke_control%in_memory
1210 180 : WRITE (output_unit, '(A)') " "
1211 180 : IF (cdft_control%becke_control%adjust) THEN
1212 : WRITE (output_unit, '(A)') &
1213 110 : " Using atomic radii to generate a heteronuclear charge partitioning"
1214 : END IF
1215 180 : WRITE (output_unit, '(A)') " "
1216 378 : IF (.NOT. cdft_control%becke_control%cavity_confine) THEN
1217 : WRITE (output_unit, '(A)') &
1218 23 : " No confinement is active"
1219 : ELSE
1220 157 : WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
1221 158 : SELECT CASE (cdft_control%becke_control%cavity_shape)
1222 : CASE (radius_single)
1223 : WRITE (output_unit, '(A,F8.4, A)') &
1224 1 : " Type of Gaussian : Fixed radius: ", &
1225 2 : cp_unit_from_cp2k(cdft_control%becke_control%rcavity, "angstrom"), " angstrom"
1226 : CASE (radius_covalent)
1227 : WRITE (output_unit, '(A)') &
1228 1 : " Type of Gaussian : Covalent radius "
1229 : CASE (radius_vdw)
1230 : WRITE (output_unit, '(A)') &
1231 154 : " Type of Gaussian : vdW radius "
1232 : CASE (radius_user)
1233 : WRITE (output_unit, '(A)') &
1234 157 : " Type of Gaussian : User radius "
1235 : END SELECT
1236 : WRITE (output_unit, '(A,ES12.4)') &
1237 157 : " Cavity threshold : ", cdft_control%becke_control%eps_cavity
1238 : END IF
1239 : END SELECT
1240 : WRITE (output_unit, '(/,A)') &
1241 198 : " ---------------------------------- CDFT --------------------------------------"
1242 : END IF
1243 :
1244 198 : END SUBROUTINE qs_scf_cdft_initial_info
1245 :
1246 : ! **************************************************************************************************
1247 : !> \brief writes CDFT constraint information
1248 : !> \param output_unit where to write the information
1249 : !> \param cdft_control the env which holds information about the constraint
1250 : !> \par History
1251 : !> 08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]
1252 : ! **************************************************************************************************
1253 4488 : SUBROUTINE qs_scf_cdft_constraint_info(output_unit, cdft_control)
1254 : INTEGER :: output_unit
1255 : TYPE(cdft_control_type), POINTER :: cdft_control
1256 :
1257 : INTEGER :: igroup
1258 :
1259 4488 : IF (output_unit > 0) THEN
1260 2457 : SELECT CASE (cdft_control%type)
1261 : CASE (outer_scf_hirshfeld_constraint)
1262 : WRITE (output_unit, '(/,T3,A,T60)') &
1263 109 : '------------------- Hirshfeld constraint information -------------------'
1264 : CASE (outer_scf_becke_constraint)
1265 : WRITE (output_unit, '(/,T3,A,T60)') &
1266 2239 : '--------------------- Becke constraint information ---------------------'
1267 : CASE DEFAULT
1268 2348 : CPABORT("Unknown CDFT constraint.")
1269 : END SELECT
1270 5288 : DO igroup = 1, SIZE(cdft_control%target)
1271 2940 : IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
1272 : WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
1273 2940 : 'Atomic group :', igroup
1274 4696 : SELECT CASE (cdft_control%group(igroup)%constraint_type)
1275 : CASE (cdft_charge_constraint)
1276 1756 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1277 : WRITE (output_unit, '(T3,A,T42,A)') &
1278 22 : 'Type of constraint :', ADJUSTR('Charge density constraint (frag.)')
1279 : ELSE
1280 : WRITE (output_unit, '(T3,A,T50,A)') &
1281 1734 : 'Type of constraint :', ADJUSTR('Charge density constraint')
1282 : END IF
1283 : CASE (cdft_magnetization_constraint)
1284 8 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1285 : WRITE (output_unit, '(T3,A,T35,A)') &
1286 6 : 'Type of constraint :', ADJUSTR('Magnetization density constraint (frag.)')
1287 : ELSE
1288 : WRITE (output_unit, '(T3,A,T43,A)') &
1289 2 : 'Type of constraint :', ADJUSTR('Magnetization density constraint')
1290 : END IF
1291 : CASE (cdft_alpha_constraint)
1292 588 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1293 : WRITE (output_unit, '(T3,A,T38,A)') &
1294 0 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint (frag.)')
1295 : ELSE
1296 : WRITE (output_unit, '(T3,A,T46,A)') &
1297 588 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint')
1298 : END IF
1299 : CASE (cdft_beta_constraint)
1300 588 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1301 : WRITE (output_unit, '(T3,A,T39,A)') &
1302 0 : 'Type of constraint :', ADJUSTR('Beta spin density constraint (frag.)')
1303 : ELSE
1304 : WRITE (output_unit, '(T3,A,T47,A)') &
1305 588 : 'Type of constraint :', ADJUSTR('Beta spin density constraint')
1306 : END IF
1307 : CASE DEFAULT
1308 2940 : CPABORT("Unknown constraint type.")
1309 : END SELECT
1310 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1311 2940 : 'Target value of constraint :', cdft_control%target(igroup)
1312 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1313 2940 : 'Current value of constraint :', cdft_control%value(igroup)
1314 : WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
1315 2940 : 'Deviation from target :', cdft_control%value(igroup) - cdft_control%target(igroup)
1316 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1317 5288 : 'Strength of constraint :', cdft_control%strength(igroup)
1318 : END DO
1319 : WRITE (output_unit, '(T3,A)') &
1320 2348 : '------------------------------------------------------------------------'
1321 : END IF
1322 :
1323 4488 : END SUBROUTINE qs_scf_cdft_constraint_info
1324 :
1325 : ! **************************************************************************************************
1326 : !> \brief Print grand canonical SCF information for the current SCF iteration.
1327 : !> \param output_unit output unit used for SCF program run information
1328 : !> \param qs_env QS environment
1329 : !> \param just_energy whether this is an energy-only step
1330 : ! **************************************************************************************************
1331 64 : SUBROUTINE qs_scf_gce_info(output_unit, qs_env, just_energy)
1332 :
1333 : INTEGER, INTENT(IN) :: output_unit
1334 : TYPE(qs_environment_type), POINTER :: qs_env
1335 : LOGICAL, INTENT(IN) :: just_energy
1336 :
1337 : REAL(KIND=dp) :: charge, current_wf_ev, delta_wf_ev, &
1338 : free_ener, target_wf_ev
1339 : TYPE(dft_control_type), POINTER :: dft_control
1340 :
1341 64 : IF (output_unit <= 0) RETURN
1342 32 : IF (just_energy) RETURN
1343 :
1344 32 : current_wf_ev = qs_env%scf_control%gce%prev_workfunction*evolt
1345 32 : target_wf_ev = qs_env%scf_control%gce%target_workfunction*evolt
1346 32 : delta_wf_ev = current_wf_ev - target_wf_ev
1347 :
1348 32 : CALL get_qs_env(qs_env, dft_control=dft_control)
1349 32 : charge = dft_control%pcc_control%charge
1350 32 : free_ener = (charge + dft_control%charge)*qs_env%scf_control%gce%prev_workfunction
1351 :
1352 : WRITE (UNIT=output_unit, &
1353 : FMT="(T8,A,T13,A,T24,A,T27,F6.1,A,T40,A,T56,A,T59,ES10.2,A)") &
1354 32 : "GCE", "WF", "=", current_wf_ev, " eV", &
1355 64 : "WF-TWF", "=", delta_wf_ev, " eV"
1356 :
1357 : WRITE (UNIT=output_unit, &
1358 : FMT="(T13,A,T24,A,T27,F7.3,A,T40,A,T56,A,T59,F14.10,A)") &
1359 32 : "Charge", "=", charge, " e", &
1360 64 : "GCE free energy", "=", free_ener, " a.u."
1361 :
1362 : END SUBROUTINE qs_scf_gce_info
1363 :
1364 : END MODULE qs_scf_output
|
