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 24539 : 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 24539 : 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 24539 : scf_env=scf_env, qs_charges=qs_charges)
125 :
126 24539 : gapw = dft_control%qs_control%gapw
127 24539 : gapw_xc = dft_control%qs_control%gapw_xc
128 24539 : qmmm = qs_env%qmmm
129 24539 : nelectron_total = scf_env%nelectron
130 :
131 : CALL qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
132 24539 : dft_control, qmmm, qs_env, gapw, gapw_xc)
133 :
134 24539 : 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 26107 : 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 26107 : CALL timeset(routineN, handle)
155 :
156 26107 : IF (output_unit > 0) THEN
157 28237 : 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 15011 : nmo=nmo)
163 15011 : IF (dft_control%nspins > 1) THEN
164 3570 : WRITE (UNIT=output_unit, FMT="(/,T2,A,I2)") "Spin", ispin
165 : END IF
166 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
167 15011 : "Number of electrons:", nelectron_spin, &
168 15011 : "Number of occupied orbitals:", homo, &
169 58259 : "Number of molecular orbitals:", nmo
170 : END DO
171 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
172 13226 : "Number of orbital functions:", nao, &
173 26452 : "Number of independent orbital functions:", nao - ndep
174 : END IF
175 :
176 26107 : CALL timestop(handle)
177 :
178 26107 : 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 969424 : 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 242356 : 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 242356 : 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 242356 : 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 242356 : 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 242356 : 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 242356 : 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 242356 : 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 242356 : CALL timeset(routineN, handle)
230 :
231 242356 : 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 242356 : scf_control=scf_control)
243 :
244 : ! Quick return, if no printout of MO information is requested
245 242356 : dft_section => section_vals_get_subs_vals(input, "DFT")
246 242356 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVALUES", l_val=print_eigvals)
247 242356 : CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
248 242356 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS", l_val=print_occup)
249 242356 : CALL section_vals_val_get(dft_section, "PRINT%MO%OCCUPATION_NUMBERS_STATS", c_vals=tmpstringlist)
250 :
251 242356 : print_occup_stats = .FALSE.
252 242356 : occup_stats_occ_threshold = 1e-6_dp
253 242356 : IF (SIZE(tmpstringlist) > 0) THEN ! the lone_keyword_c_vals doesn't work as advertised, handle it manually
254 242356 : print_occup_stats = .TRUE.
255 242356 : IF (LEN_TRIM(tmpstringlist(1)) > 0) THEN
256 242356 : READ (tmpstringlist(1), *) print_occup_stats
257 : END IF
258 : END IF
259 242356 : IF (SIZE(tmpstringlist) > 1) THEN
260 242356 : READ (tmpstringlist(2), *) occup_stats_occ_threshold
261 : END IF
262 :
263 242356 : logger => cp_get_default_logger()
264 242356 : print_mo_info = (cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO") /= 0)
265 :
266 242356 : IF ((.NOT. print_mo_info) .OR. (.NOT. (print_eigvals .OR. print_eigvecs .OR. print_occup .OR. print_occup_stats))) THEN
267 234914 : CALL timestop(handle)
268 234914 : RETURN
269 : END IF
270 :
271 7442 : NULLIFY (fm_struct_tmp)
272 7442 : NULLIFY (mo_coeff)
273 7442 : NULLIFY (mo_coeff_deriv)
274 7442 : NULLIFY (mo_eigenvalues)
275 7442 : NULLIFY (mo_set)
276 7442 : NULLIFY (umo_coeff)
277 7442 : NULLIFY (umo_eigenvalues)
278 7442 : NULLIFY (umo_set)
279 :
280 7442 : do_printout = .TRUE.
281 7442 : nspin = dft_control%nspins
282 7442 : nmos_occ = 0
283 :
284 : ! Check, if we have k points
285 7442 : IF (do_kpoints) THEN
286 22 : CALL get_qs_env(qs_env, kpoints=kpoints)
287 22 : nkp = SIZE(kpoints%kp_env)
288 : ELSE
289 7420 : CALL get_qs_env(qs_env, matrix_ks=ks, matrix_s=s)
290 7420 : CPASSERT(ASSOCIATED(ks))
291 7420 : CPASSERT(ASSOCIATED(s))
292 : nkp = 1
293 : END IF
294 :
295 12480 : kp_loop: DO ikp = 1, nkp
296 :
297 8006 : IF (do_kpoints) THEN
298 586 : mos => kpoints%kp_env(ikp)%kpoint_env%mos(1, :)
299 586 : kpoint = ikp
300 : ELSE
301 7420 : CALL get_qs_env(qs_env, matrix_ks=ks, mos=mos)
302 7420 : kpoint = 0 ! Gamma point only
303 : END IF
304 8006 : CPASSERT(ASSOCIATED(mos))
305 :
306 : ! Prepare MO information for printout
307 17810 : DO ispin = 1, nspin
308 :
309 : ! Calculate MO eigenvalues and eigenvector when OT is used
310 8298 : IF (scf_env%method == ot_method_nr) THEN
311 :
312 3190 : solver_method = "OT"
313 :
314 3190 : IF (do_kpoints) THEN
315 0 : CPABORT("The OT method is not implemented for k points")
316 : END IF
317 :
318 3190 : IF (final_mos) THEN
319 :
320 222 : matrix_ks => ks(ispin)%matrix
321 222 : matrix_s => s(1)%matrix
322 :
323 : ! With ADMM, we have to modify the Kohn-Sham matrix
324 222 : IF (dft_control%do_admm) THEN
325 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
326 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, matrix_ks)
327 : END IF
328 :
329 222 : mo_set => mos(ispin)
330 : CALL get_mo_set(mo_set=mo_set, &
331 : mo_coeff=mo_coeff, &
332 : eigenvalues=mo_eigenvalues, &
333 : homo=homo, &
334 : maxocc=maxocc, &
335 : nelectron=nelectron, &
336 : n_el_f=n_el_f, &
337 : nao=nao, &
338 : nmo=nmo, &
339 222 : flexible_electron_count=flexible_electron_count)
340 :
341 222 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
342 222 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
343 : ELSE
344 0 : mo_coeff_deriv => NULL()
345 : END IF
346 :
347 : ! Update the eigenvalues of the occupied orbitals
348 : CALL calculate_subspace_eigenvalues(orbitals=mo_coeff, &
349 : ks_matrix=matrix_ks, &
350 : evals_arg=mo_eigenvalues, &
351 222 : co_rotate_dbcsr=mo_coeff_deriv)
352 222 : CALL set_mo_occupation(mo_set=mo_set)
353 :
354 : ! Retrieve the index of the last MO for which a printout is requested
355 222 : mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
356 222 : CPASSERT(ASSOCIATED(mo_index_range))
357 222 : IF (mo_index_range(2) < 0) THEN
358 0 : numo = nao - homo
359 : ELSE
360 222 : numo = MIN(mo_index_range(2) - homo, nao - homo)
361 : END IF
362 :
363 : ! Calculate the unoccupied MO set (umo_set) with OT if needed
364 222 : IF (numo > 0) THEN
365 :
366 : ! Create temporary virtual MO set for printout
367 : CALL cp_fm_struct_create(fm_struct_tmp, &
368 : context=blacs_env, &
369 : para_env=para_env, &
370 : nrow_global=nao, &
371 20 : ncol_global=numo)
372 20 : ALLOCATE (umo_set)
373 : CALL allocate_mo_set(mo_set=umo_set, &
374 : nao=nao, &
375 : nmo=numo, &
376 : nelectron=0, &
377 : n_el_f=n_el_f, &
378 : maxocc=maxocc, &
379 20 : flexible_electron_count=flexible_electron_count)
380 : CALL init_mo_set(mo_set=umo_set, &
381 : fm_struct=fm_struct_tmp, &
382 20 : name="Temporary MO set (unoccupied MOs only) for printout")
383 20 : CALL cp_fm_struct_release(fm_struct_tmp)
384 : CALL get_mo_set(mo_set=umo_set, &
385 : mo_coeff=umo_coeff, &
386 20 : eigenvalues=umo_eigenvalues)
387 :
388 : ! Prepare printout of the additional unoccupied MOs when OT is being employed
389 20 : CALL cp_fm_init_random(umo_coeff)
390 :
391 : ! The FULL_ALL preconditioner makes not much sense for the unoccupied orbitals
392 20 : NULLIFY (local_preconditioner)
393 20 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
394 20 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
395 20 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
396 0 : NULLIFY (local_preconditioner)
397 : END IF
398 : END IF
399 :
400 : ! Calculate the MO information for the request MO index range
401 : CALL ot_eigensolver(matrix_h=matrix_ks, &
402 : matrix_s=matrix_s, &
403 : matrix_c_fm=umo_coeff, &
404 : matrix_orthogonal_space_fm=mo_coeff, &
405 : eps_gradient=scf_control%eps_lumos, &
406 : preconditioner=local_preconditioner, &
407 : iter_max=scf_control%max_iter_lumos, &
408 20 : size_ortho_space=nmo)
409 :
410 : CALL calculate_subspace_eigenvalues(orbitals=umo_coeff, &
411 : ks_matrix=matrix_ks, &
412 20 : evals_arg=umo_eigenvalues)
413 20 : CALL set_mo_occupation(mo_set=umo_set)
414 :
415 : END IF ! numo > 0
416 :
417 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
418 222 : IF (dft_control%do_admm) THEN
419 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, matrix_ks)
420 : END IF
421 :
422 : ELSE
423 :
424 : message = "The MO information is only calculated after SCF convergence "// &
425 2968 : "is achieved when the orbital transformation (OT) method is used"
426 2968 : CPWARN(TRIM(message))
427 2968 : do_printout = .FALSE.
428 2968 : EXIT kp_loop
429 :
430 : END IF ! final MOs
431 :
432 : ELSE
433 :
434 5108 : solver_method = "TD"
435 5108 : mo_set => mos(ispin)
436 5108 : NULLIFY (umo_set)
437 :
438 : END IF ! OT is used
439 :
440 : ! Print MO information
441 5330 : NULLIFY (cart_overlap_qs_env)
442 5330 : IF ((ikp == 1) .AND. (ispin == 1)) cart_overlap_qs_env => qs_env
443 5330 : IF (nspin > 1) THEN
444 292 : SELECT CASE (ispin)
445 : CASE (1)
446 292 : spin = "ALPHA"
447 : CASE (2)
448 292 : spin = "BETA"
449 : CASE DEFAULT
450 584 : CPABORT("Invalid spin")
451 : END SELECT
452 584 : IF (ASSOCIATED(umo_set)) THEN
453 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
454 : final_mos=final_mos, spin=TRIM(spin), solver_method=solver_method, &
455 12 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
456 : ELSE
457 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
458 : final_mos=final_mos, spin=TRIM(spin), solver_method=solver_method, &
459 572 : qs_env=cart_overlap_qs_env)
460 : END IF
461 : ELSE
462 4746 : IF (ASSOCIATED(umo_set)) THEN
463 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
464 : final_mos=final_mos, solver_method=solver_method, &
465 8 : umo_set=umo_set, qs_env=cart_overlap_qs_env)
466 : ELSE
467 : CALL write_mo_set_to_output_unit(mo_set, qs_kind_set, particle_set, dft_section, 4, kpoint, &
468 : final_mos=final_mos, solver_method=solver_method, &
469 4738 : qs_env=cart_overlap_qs_env)
470 : END IF
471 : END IF
472 :
473 46530 : nmos_occ(ispin) = MAX(nmos_occ(ispin), COUNT(mo_set%occupation_numbers > occup_stats_occ_threshold))
474 :
475 : ! Deallocate temporary objects needed for OT
476 5330 : IF (scf_env%method == ot_method_nr) THEN
477 222 : IF (ASSOCIATED(umo_set)) THEN
478 20 : CALL deallocate_mo_set(umo_set)
479 20 : DEALLOCATE (umo_set)
480 : END IF
481 222 : NULLIFY (matrix_ks)
482 222 : NULLIFY (matrix_s)
483 : END IF
484 10368 : NULLIFY (mo_set)
485 :
486 : END DO ! ispin
487 :
488 : END DO kp_loop
489 :
490 7442 : IF (do_printout .AND. print_mo_info .AND. print_occup_stats) THEN
491 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%MO", &
492 : ignore_should_output=print_mo_info, &
493 0 : extension=".MOLog")
494 0 : IF (iw > 0) THEN
495 0 : IF (SIZE(mos) > 1) THEN
496 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (ALPHA):", nmos_occ(1)
497 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied (BETA): ", nmos_occ(2)
498 : ELSE
499 0 : WRITE (UNIT=iw, FMT="(A,I4)") " MO| Total occupied: ", nmos_occ(1)
500 : END IF
501 0 : WRITE (UNIT=iw, FMT="(A)") ""
502 : END IF
503 : CALL cp_print_key_finished_output(iw, logger, dft_section, "PRINT%MO", &
504 0 : ignore_should_output=print_mo_info)
505 : END IF
506 :
507 7442 : CALL timestop(handle)
508 :
509 242356 : END SUBROUTINE qs_scf_write_mos
510 :
511 : ! **************************************************************************************************
512 : !> \brief writes basic information obtained in a scf outer loop step
513 : !> \param output_unit ...
514 : !> \param scf_control ...
515 : !> \param scf_env ...
516 : !> \param energy ...
517 : !> \param total_steps ...
518 : !> \param should_stop ...
519 : !> \param outer_loop_converged ...
520 : ! **************************************************************************************************
521 5559 : SUBROUTINE qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
522 : energy, total_steps, should_stop, outer_loop_converged)
523 : INTEGER :: output_unit
524 : TYPE(scf_control_type), POINTER :: scf_control
525 : TYPE(qs_scf_env_type), POINTER :: scf_env
526 : TYPE(qs_energy_type), POINTER :: energy
527 : INTEGER :: total_steps
528 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged
529 :
530 : REAL(KIND=dp) :: outer_loop_eps
531 :
532 11118 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
533 5559 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
534 2900 : "outer SCF iter = ", scf_env%outer_scf%iter_count, &
535 5800 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
536 :
537 5559 : IF (outer_loop_converged) THEN
538 4525 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
539 2376 : "outer SCF loop converged in", scf_env%outer_scf%iter_count, &
540 4752 : " iterations or ", total_steps, " steps"
541 : ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
542 1034 : .OR. should_stop) THEN
543 108 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
544 54 : "outer SCF loop FAILED to converge after ", &
545 108 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
546 : END IF
547 :
548 5559 : END SUBROUTINE qs_scf_outer_loop_info
549 :
550 : ! **************************************************************************************************
551 : !> \brief writes basic information obtained in a scf step
552 : !> \param scf_env ...
553 : !> \param output_unit ...
554 : !> \param just_energy ...
555 : !> \param t1 ...
556 : !> \param t2 ...
557 : !> \param energy ...
558 : ! **************************************************************************************************
559 224043 : SUBROUTINE qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
560 :
561 : TYPE(qs_scf_env_type), POINTER :: scf_env
562 : INTEGER :: output_unit
563 : LOGICAL :: just_energy
564 : REAL(KIND=dp) :: t1, t2
565 : TYPE(qs_energy_type), POINTER :: energy
566 :
567 224043 : IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
568 113128 : IF (just_energy) THEN
569 : WRITE (UNIT=output_unit, &
570 : FMT="(T2,A,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
571 7283 : " -", TRIM(scf_env%iter_method), scf_env%iter_param, t2 - t1, energy%total
572 : ELSE
573 95876 : IF ((ABS(scf_env%iter_delta) < 1.0E-8_dp) .OR. &
574 105845 : (ABS(scf_env%iter_delta) >= 1.0E5_dp)) THEN
575 : WRITE (UNIT=output_unit, &
576 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
577 9969 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
578 19938 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
579 : ELSE
580 : WRITE (UNIT=output_unit, &
581 : FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
582 95876 : scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
583 191752 : t2 - t1, scf_env%iter_delta, energy%total, energy%total - energy%tot_old
584 : END IF
585 : END IF
586 : END IF
587 :
588 224043 : END SUBROUTINE qs_scf_loop_info
589 :
590 : ! **************************************************************************************************
591 : !> \brief writes rather detailed summary of densities and energies
592 : !> after the SCF
593 : !> \param output_unit ...
594 : !> \param rho ...
595 : !> \param qs_charges ...
596 : !> \param energy ...
597 : !> \param nelectron_total ...
598 : !> \param dft_control ...
599 : !> \param qmmm ...
600 : !> \param qs_env ...
601 : !> \param gapw ...
602 : !> \param gapw_xc ...
603 : !> \par History
604 : !> 03.2006 created [Joost VandeVondele]
605 : !> 10.2019 print dipole moment [SGh]
606 : !> 11.2022 print SCCS results [MK]
607 : ! **************************************************************************************************
608 24539 : SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
609 : dft_control, qmmm, qs_env, gapw, gapw_xc)
610 : INTEGER, INTENT(IN) :: output_unit
611 : TYPE(qs_rho_type), POINTER :: rho
612 : TYPE(qs_charges_type), POINTER :: qs_charges
613 : TYPE(qs_energy_type), POINTER :: energy
614 : INTEGER, INTENT(IN) :: nelectron_total
615 : TYPE(dft_control_type), POINTER :: dft_control
616 : LOGICAL, INTENT(IN) :: qmmm
617 : TYPE(qs_environment_type), POINTER :: qs_env
618 : LOGICAL, INTENT(IN) :: gapw, gapw_xc
619 :
620 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_scf_summary'
621 :
622 : INTEGER :: bc, handle, ispin, psolver
623 : REAL(kind=dp) :: e_extrapolated, exc1_energy, exc_energy, &
624 : implicit_ps_ehartree, tot1_h, tot1_s
625 24539 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
626 : TYPE(pw_env_type), POINTER :: pw_env
627 : TYPE(scf_control_type), POINTER :: scf_control
628 :
629 24539 : NULLIFY (tot_rho_r, pw_env)
630 24539 : CALL timeset(routineN, handle)
631 :
632 24539 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, scf_control=scf_control)
633 24539 : psolver = pw_env%poisson_env%parameters%solver
634 :
635 24539 : IF (output_unit > 0) THEN
636 12452 : CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
637 12452 : IF (.NOT. (dft_control%qs_control%semi_empirical .OR. &
638 : dft_control%qs_control%xtb .OR. &
639 : dft_control%qs_control%dftb)) THEN
640 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T41,2F20.10))") &
641 6293 : "Electronic density on regular grids: ", &
642 6293 : accurate_sum(tot_rho_r), &
643 6293 : accurate_sum(tot_rho_r) + nelectron_total, &
644 6293 : "Core density on regular grids:", &
645 6293 : qs_charges%total_rho_core_rspace, &
646 : qs_charges%total_rho_core_rspace + &
647 : qs_charges%total_rho1_hard_nuc - &
648 12586 : REAL(nelectron_total + dft_control%charge, dp)
649 :
650 6293 : IF (dft_control%correct_surf_dip) THEN
651 : WRITE (UNIT=output_unit, FMT="((T3,A,/,T3,A,T41,F20.10))") &
652 5 : "Total dipole moment perpendicular to ", &
653 5 : "the slab [electrons-Angstroem]: ", &
654 10 : qs_env%surface_dipole_moment
655 : END IF
656 :
657 6293 : IF (gapw) THEN
658 1160 : tot1_h = qs_charges%total_rho1_hard(1)
659 1160 : tot1_s = qs_charges%total_rho1_soft(1)
660 1379 : DO ispin = 2, dft_control%nspins
661 219 : tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
662 1379 : tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
663 : END DO
664 : WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
665 1160 : "Hard and soft densities (Lebedev):", &
666 2320 : tot1_h, tot1_s
667 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
668 1160 : "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
669 1160 : accurate_sum(tot_rho_r) + tot1_h - tot1_s, &
670 1160 : "Total charge density (r-space): ", &
671 : accurate_sum(tot_rho_r) + tot1_h - tot1_s &
672 : + qs_charges%total_rho_core_rspace &
673 2320 : + qs_charges%total_rho1_hard_nuc
674 1160 : IF (qs_charges%total_rho1_hard_nuc /= 0.0_dp) THEN
675 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
676 4 : "Total CNEO nuc. char. den. (Lebedev): ", &
677 4 : qs_charges%total_rho1_hard_nuc, &
678 4 : "Total CNEO soft char. den. (Lebedev): ", &
679 4 : qs_charges%total_rho1_soft_nuc_lebedev, &
680 4 : "Total CNEO soft char. den. (r-space): ", &
681 4 : qs_charges%total_rho1_soft_nuc_rspace, &
682 4 : "Total soft Rho_e+n+0 (g-space):", &
683 8 : qs_charges%total_rho_gspace
684 : ELSE
685 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
686 1156 : "Total Rho_soft + Rho0_soft (g-space):", &
687 2312 : qs_charges%total_rho_gspace
688 : END IF
689 : ! only add total_rho1_hard_nuc for gapw as cneo requires gapw
690 : ELSE
691 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
692 5133 : "Total charge density on r-space grids: ", &
693 : accurate_sum(tot_rho_r) + &
694 5133 : qs_charges%total_rho_core_rspace, &
695 5133 : "Total charge density g-space grids: ", &
696 10266 : qs_charges%total_rho_gspace
697 : END IF
698 : END IF
699 12452 : IF (dft_control%qs_control%semi_empirical) THEN
700 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
701 1917 : "Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
702 1917 : "Core Hamiltonian energy [eV]: ", energy%core*evolt, &
703 1917 : "Two-electron integral energy [eV]: ", energy%hartree*evolt, &
704 1917 : "Electronic energy [eV]: ", &
705 3834 : (energy%core + 0.5_dp*energy%hartree)*evolt
706 1917 : IF (energy%dispersion /= 0.0_dp) THEN
707 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
708 8 : "Dispersion energy [eV]: ", energy%dispersion*evolt
709 : END IF
710 10535 : ELSE IF (dft_control%qs_control%dftb) THEN
711 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
712 1129 : "Core Hamiltonian energy: ", energy%core, &
713 1129 : "Repulsive potential energy: ", energy%repulsive, &
714 1129 : "Electronic energy: ", energy%hartree, &
715 2258 : "Dispersion energy: ", energy%dispersion
716 1129 : IF (energy%dftb3 /= 0.0_dp) THEN
717 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
718 376 : "DFTB3 3rd order energy: ", energy%dftb3
719 : END IF
720 1129 : IF (energy%efield /= 0.0_dp) THEN
721 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
722 16 : "Electric field interaction energy: ", energy%efield
723 : END IF
724 9406 : ELSE IF (dft_control%qs_control%xtb) THEN
725 3113 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
726 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
727 1279 : "Core Hamiltonian energy: ", energy%core, &
728 1279 : "Repulsive potential energy: ", energy%repulsive, &
729 1279 : "Electrostatic energy: ", energy%el_stat, &
730 1279 : "Self-consistent dispersion energy: ", energy%dispersion_sc, &
731 1279 : "Non-self consistent dispersion energy: ", energy%dispersion, &
732 2558 : "Correction for halogen bonding: ", energy%xtb_xb_inter
733 : ELSE
734 1834 : IF (dft_control%qs_control%xtb_control%gfn_type == 0) THEN
735 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
736 0 : "Core Hamiltonian energy: ", energy%core, &
737 0 : "Repulsive potential energy: ", energy%repulsive, &
738 0 : "SRB Correction energy: ", energy%srb, &
739 0 : "Charge equilibration energy: ", energy%eeq, &
740 0 : "Dispersion energy: ", energy%dispersion
741 1834 : ELSE IF (dft_control%qs_control%xtb_control%gfn_type == 1) THEN
742 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
743 1834 : "Core Hamiltonian energy: ", energy%core, &
744 1834 : "Repulsive potential energy: ", energy%repulsive, &
745 1834 : "Electronic energy: ", energy%hartree, &
746 1834 : "DFTB3 3rd order energy: ", energy%dftb3, &
747 3668 : "Dispersion energy: ", energy%dispersion
748 1834 : IF (dft_control%qs_control%xtb_control%xb_interaction) THEN
749 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
750 1814 : "Correction for halogen bonding: ", energy%xtb_xb_inter
751 : END IF
752 0 : ELSE IF (dft_control%qs_control%xtb_control%gfn_type == 2) THEN
753 0 : CPABORT("gfn_typ 2 NYA")
754 : ELSE
755 0 : CPABORT("invalid gfn_typ")
756 : END IF
757 : END IF
758 3113 : IF (dft_control%qs_control%xtb_control%do_nonbonded) THEN
759 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
760 12 : "Correction for nonbonded interactions: ", energy%xtb_nonbonded
761 : END IF
762 3113 : IF (energy%efield /= 0.0_dp) THEN
763 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
764 406 : "Electric field interaction energy: ", energy%efield
765 : END IF
766 : ELSE
767 6293 : IF (dft_control%do_admm) THEN
768 554 : exc_energy = energy%exc + energy%exc_aux_fit
769 554 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1 + energy%exc1_aux_fit
770 : ELSE
771 5739 : exc_energy = energy%exc
772 5739 : IF (gapw .OR. gapw_xc) exc1_energy = energy%exc1
773 : END IF
774 :
775 6293 : IF (psolver == pw_poisson_implicit) THEN
776 60 : implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
777 60 : bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
778 41 : SELECT CASE (bc)
779 : CASE (MIXED_PERIODIC_BC, MIXED_BC)
780 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
781 41 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
782 41 : "Self energy of the core charge distribution: ", energy%core_self, &
783 41 : "Core Hamiltonian energy: ", energy%core, &
784 41 : "Hartree energy: ", implicit_ps_ehartree, &
785 41 : "Electric enthalpy: ", energy%hartree, &
786 82 : "Exchange-correlation energy: ", exc_energy
787 : CASE (PERIODIC_BC, NEUMANN_BC)
788 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
789 19 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
790 19 : "Self energy of the core charge distribution: ", energy%core_self, &
791 19 : "Core Hamiltonian energy: ", energy%core, &
792 19 : "Hartree energy: ", energy%hartree, &
793 79 : "Exchange-correlation energy: ", exc_energy
794 : END SELECT
795 : ELSE
796 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
797 6233 : "Overlap energy of the core charge distribution:", energy%core_overlap, &
798 6233 : "Self energy of the core charge distribution: ", energy%core_self, &
799 6233 : "Core Hamiltonian energy: ", energy%core, &
800 6233 : "Hartree energy: ", energy%hartree, &
801 12466 : "Exchange-correlation energy: ", exc_energy
802 : END IF
803 6293 : IF (energy%e_hartree /= 0.0_dp) THEN
804 : WRITE (UNIT=output_unit, FMT="(T3,A,/,T3,A,T56,F25.14)") &
805 44 : "Coulomb Electron-Electron Interaction Energy ", &
806 88 : "- Already included in the total Hartree term ", energy%e_hartree
807 : END IF
808 6293 : IF (energy%ex /= 0.0_dp) THEN
809 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
810 1221 : "Hartree-Fock Exchange energy: ", energy%ex
811 : END IF
812 6293 : IF (energy%dispersion /= 0.0_dp) THEN
813 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
814 217 : "Dispersion energy: ", energy%dispersion
815 : END IF
816 6293 : IF (energy%gcp /= 0.0_dp) THEN
817 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
818 3 : "gCP energy: ", energy%gcp
819 : END IF
820 6293 : IF (energy%efield /= 0.0_dp) THEN
821 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
822 482 : "Electric field interaction energy: ", energy%efield
823 : END IF
824 6293 : IF (gapw) THEN
825 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
826 1160 : "GAPW| Exc from hard and soft atomic rho1: ", exc1_energy, &
827 2320 : "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
828 : END IF
829 6293 : IF (gapw_xc) THEN
830 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
831 226 : "GAPW_XC| Exc from hard and soft atomic rho1: ", exc1_energy
832 : END IF
833 6293 : IF (energy%core_cneo /= 0.0_dp) THEN
834 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
835 4 : "CNEO| quantum nuclear core energy: ", energy%core_cneo
836 : END IF
837 : END IF
838 12452 : IF (dft_control%hairy_probes .EQV. .TRUE.) THEN
839 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
840 2 : "Electronic entropic energy:", energy%kTS
841 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
842 2 : "Fermi energy:", energy%efermi
843 : END IF
844 12452 : IF (dft_control%smear) THEN
845 1633 : SELECT CASE (scf_control%smear%method)
846 : CASE (smear_gaussian, smear_mp, smear_mv)
847 : ! kTS does not have physical meaning in these smearing methods
848 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
849 63 : "Smearing free energy correction:", energy%kTS
850 : CASE DEFAULT
851 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
852 1570 : "Electronic entropic energy:", energy%kTS
853 : END SELECT
854 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
855 1570 : "Fermi energy:", energy%efermi
856 : END IF
857 12452 : IF (dft_control%dft_plus_u) THEN
858 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
859 50 : "DFT+U energy:", energy%dft_plus_u
860 : END IF
861 12452 : IF (dft_control%do_sccs) THEN
862 7 : WRITE (UNIT=output_unit, FMT="(A)") ""
863 7 : CALL print_sccs_results(energy, dft_control%sccs_control, output_unit)
864 : END IF
865 12452 : IF (qmmm) THEN
866 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
867 1746 : "QM/MM Electrostatic energy: ", energy%qmmm_el
868 1746 : IF (qs_env%qmmm_env_qm%image_charge) THEN
869 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
870 10 : "QM/MM image charge energy: ", energy%image_charge
871 : END IF
872 : END IF
873 12452 : IF (dft_control%qs_control%mulliken_restraint) THEN
874 : WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
875 3 : "Mulliken restraint energy: ", energy%mulliken
876 : END IF
877 12452 : IF (dft_control%qs_control%semi_empirical) THEN
878 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
879 1917 : "Total energy [eV]: ", energy%total*evolt
880 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
881 1917 : "Atomic reference energy [eV]: ", energy%core_self*evolt, &
882 1917 : "Heat of formation [kcal/mol]: ", &
883 3834 : (energy%total + energy%core_self)*kcalmol
884 : ELSE
885 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
886 10535 : "Total energy: ", energy%total
887 10535 : IF (dft_control%smear) THEN
888 3070 : SELECT CASE (scf_control%smear%method)
889 : CASE (smear_fermi_dirac)
890 1500 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
891 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
892 1500 : "Total energy (extrapolated to T->0): ", e_extrapolated
893 1500 : IF (scf_control%gce%do_gce) THEN
894 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
895 1 : "GCE work function [eV]: ", scf_control%gce%prev_workfunction*evolt
896 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,ES25.10))") &
897 1 : "GCE WF-TWF [eV]: ", (scf_control%gce%prev_workfunction - &
898 2 : scf_control%gce%target_workfunction)*evolt
899 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
900 1 : "GCE charge [e]: ", dft_control%pcc_control%charge
901 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
902 1 : "GCE free energy: ", (dft_control%pcc_control%charge + dft_control%charge) &
903 2 : *scf_control%gce%prev_workfunction*evolt
904 : END IF
905 : CASE (smear_gaussian)
906 61 : e_extrapolated = energy%total - 0.5_dp*energy%kTS
907 : WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
908 1570 : "Total energy (extrapolated to sigma->0): ", e_extrapolated
909 : CASE (smear_mp, smear_mv)
910 : ! Sigma->0 extrapolation does not apply to MP or MV method.
911 : END SELECT
912 : END IF
913 : END IF
914 12452 : IF (qmmm) THEN
915 1746 : IF (qs_env%qmmm_env_qm%image_charge) THEN
916 10 : CALL print_image_coefficients(qs_env%image_coeff, qs_env)
917 : END IF
918 : END IF
919 12452 : CALL m_flush(output_unit)
920 : END IF
921 :
922 24539 : CALL timestop(handle)
923 :
924 24539 : END SUBROUTINE qs_scf_print_scf_summary
925 :
926 : ! **************************************************************************************************
927 : !> \brief collects the 'heavy duty' printing tasks out of the SCF loop
928 : !> \param qs_env ...
929 : !> \param scf_env ...
930 : !> \param para_env ...
931 : !> \par History
932 : !> 03.2006 created [Joost VandeVondele]
933 : ! **************************************************************************************************
934 680619 : SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
935 : TYPE(qs_environment_type), POINTER :: qs_env
936 : TYPE(qs_scf_env_type), POINTER :: scf_env
937 : TYPE(mp_para_env_type), POINTER :: para_env
938 :
939 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_loop_print'
940 :
941 : INTEGER :: after, handle, ic, ispin, iw
942 : LOGICAL :: do_kpoints, omit_headers
943 : REAL(KIND=dp) :: mo_mag_max, mo_mag_min, orthonormality
944 : TYPE(cp_logger_type), POINTER :: logger
945 226873 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
946 : TYPE(dft_control_type), POINTER :: dft_control
947 226873 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
948 : TYPE(qs_rho_type), POINTER :: rho
949 : TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
950 :
951 453746 : logger => cp_get_default_logger()
952 226873 : CALL timeset(routineN, handle)
953 :
954 : CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
955 226873 : do_kpoints=do_kpoints)
956 :
957 226873 : dft_section => section_vals_get_subs_vals(input, "DFT")
958 226873 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
959 :
960 226873 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
961 487023 : DO ispin = 1, dft_control%nspins
962 :
963 260150 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
964 : dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
965 6884 : CALL get_qs_env(qs_env, rho=rho)
966 6884 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
967 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
968 6884 : extension=".Log")
969 6884 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
970 6884 : after = MIN(MAX(after, 1), 16)
971 13768 : DO ic = 1, SIZE(matrix_p, 2)
972 : CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
973 13768 : output_unit=iw, omit_headers=omit_headers)
974 : END DO
975 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
976 6884 : "PRINT%AO_MATRICES/DENSITY")
977 : END IF
978 :
979 260150 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
980 226873 : dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
981 : iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
982 5758 : extension=".Log")
983 5758 : CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
984 5758 : after = MIN(MAX(after, 1), 16)
985 5758 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
986 11516 : DO ic = 1, SIZE(matrix_ks, 2)
987 11516 : IF (dft_control%qs_control%semi_empirical) THEN
988 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
989 5754 : scale=evolt, output_unit=iw, omit_headers=omit_headers)
990 : ELSE
991 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
992 4 : output_unit=iw, omit_headers=omit_headers)
993 : END IF
994 : END DO
995 : CALL cp_print_key_finished_output(iw, logger, dft_section, &
996 5758 : "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
997 : END IF
998 :
999 : END DO
1000 :
1001 226873 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1002 : scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
1003 1182 : IF (do_kpoints) THEN
1004 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
1005 16 : extension=".scfLog")
1006 16 : IF (iw > 0) THEN
1007 : WRITE (iw, '(T8,A)') &
1008 8 : " K-points: Maximum deviation from MO S-orthonormality not determined"
1009 : END IF
1010 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1011 16 : "PRINT%MO_ORTHONORMALITY")
1012 : ELSE
1013 1166 : CALL get_qs_env(qs_env, mos=mos)
1014 1166 : IF (scf_env%method == special_diag_method_nr) THEN
1015 58 : CALL calculate_orthonormality(orthonormality, mos)
1016 : ELSE
1017 1108 : CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
1018 1108 : CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
1019 : END IF
1020 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
1021 1166 : extension=".scfLog")
1022 1166 : IF (iw > 0) THEN
1023 : WRITE (iw, '(T8,A,T61,E20.4)') &
1024 583 : " Maximum deviation from MO S-orthonormality", orthonormality
1025 : END IF
1026 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1027 1166 : "PRINT%MO_ORTHONORMALITY")
1028 : END IF
1029 : END IF
1030 226873 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1031 : scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
1032 1182 : IF (do_kpoints) THEN
1033 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1034 16 : extension=".scfLog")
1035 16 : IF (iw > 0) THEN
1036 : WRITE (iw, '(T8,A)') &
1037 8 : " K-points: Minimum/Maximum MO magnitude not determined"
1038 : END IF
1039 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1040 16 : "PRINT%MO_MAGNITUDE")
1041 : ELSE
1042 1166 : CALL get_qs_env(qs_env, mos=mos)
1043 1166 : CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
1044 : iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
1045 1166 : extension=".scfLog")
1046 1166 : IF (iw > 0) THEN
1047 : WRITE (iw, '(T8,A,T41,2E20.4)') &
1048 583 : " Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
1049 : END IF
1050 : CALL cp_print_key_finished_output(iw, logger, scf_section, &
1051 1166 : "PRINT%MO_MAGNITUDE")
1052 : END IF
1053 : END IF
1054 :
1055 226873 : CALL timestop(handle)
1056 :
1057 226873 : END SUBROUTINE qs_scf_loop_print
1058 :
1059 : ! **************************************************************************************************
1060 : !> \brief writes CDFT constraint information and optionally CDFT scf loop info
1061 : !> \param output_unit where to write the information
1062 : !> \param scf_control settings of the SCF loop
1063 : !> \param scf_env the env which holds convergence data
1064 : !> \param cdft_control the env which holds information about the constraint
1065 : !> \param energy the total energy
1066 : !> \param total_steps the total number of performed SCF iterations
1067 : !> \param should_stop if the calculation should stop
1068 : !> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
1069 : !> \param cdft_loop logical which determines a CDFT SCF loop is active
1070 : !> \par History
1071 : !> 12.2015 created [Nico Holmberg]
1072 : ! **************************************************************************************************
1073 682 : SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
1074 : energy, total_steps, should_stop, outer_loop_converged, &
1075 : cdft_loop)
1076 : INTEGER :: output_unit
1077 : TYPE(scf_control_type), POINTER :: scf_control
1078 : TYPE(qs_scf_env_type), POINTER :: scf_env
1079 : TYPE(cdft_control_type), POINTER :: cdft_control
1080 : TYPE(qs_energy_type), POINTER :: energy
1081 : INTEGER :: total_steps
1082 : LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
1083 : cdft_loop
1084 :
1085 : REAL(KIND=dp) :: outer_loop_eps
1086 :
1087 682 : IF (cdft_loop) THEN
1088 1222 : outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
1089 568 : IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
1090 306 : "CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
1091 612 : " RMS gradient = ", outer_loop_eps, " energy =", energy%total
1092 568 : IF (outer_loop_converged) THEN
1093 280 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1094 159 : "CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
1095 318 : " iterations or ", total_steps, " steps"
1096 : END IF
1097 : IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
1098 568 : .AND. .NOT. outer_loop_converged) THEN
1099 64 : IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
1100 32 : "CDFT SCF loop FAILED to converge after ", &
1101 64 : scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
1102 : END IF
1103 : END IF
1104 682 : CALL qs_scf_cdft_constraint_info(output_unit, cdft_control)
1105 :
1106 682 : END SUBROUTINE qs_scf_cdft_info
1107 :
1108 : ! **************************************************************************************************
1109 : !> \brief writes information about the CDFT env
1110 : !> \param output_unit where to write the information
1111 : !> \param cdft_control the CDFT env that stores information about the constraint calculation
1112 : !> \par History
1113 : !> 12.2015 created [Nico Holmberg]
1114 : ! **************************************************************************************************
1115 191 : SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control)
1116 : INTEGER :: output_unit
1117 : TYPE(cdft_control_type), POINTER :: cdft_control
1118 :
1119 191 : IF (output_unit > 0) THEN
1120 : WRITE (output_unit, '(/,A)') &
1121 191 : " ---------------------------------- CDFT --------------------------------------"
1122 : WRITE (output_unit, '(A)') &
1123 191 : " Optimizing a density constraint in an external SCF loop "
1124 191 : WRITE (output_unit, '(A)') " "
1125 206 : SELECT CASE (cdft_control%type)
1126 : CASE (outer_scf_hirshfeld_constraint)
1127 15 : WRITE (output_unit, '(A)') " Type of constraint: Hirshfeld"
1128 : CASE (outer_scf_becke_constraint)
1129 191 : WRITE (output_unit, '(A)') " Type of constraint: Becke"
1130 : END SELECT
1131 191 : WRITE (output_unit, '(A,I8)') " Number of constraints: ", SIZE(cdft_control%group)
1132 191 : WRITE (output_unit, '(A,L8)') " Using fragment densities:", cdft_control%fragment_density
1133 191 : WRITE (output_unit, '(A)') " "
1134 191 : IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
1135 191 : SELECT CASE (cdft_control%constraint_control%optimizer)
1136 : CASE (outer_scf_optimizer_sd)
1137 : WRITE (output_unit, '(A)') &
1138 0 : " Minimizer : SD : steepest descent"
1139 : CASE (outer_scf_optimizer_diis)
1140 : WRITE (output_unit, '(A)') &
1141 15 : " Minimizer : DIIS : direct inversion"
1142 : WRITE (output_unit, '(A)') &
1143 15 : " in the iterative subspace"
1144 : WRITE (output_unit, '(A,I3,A)') &
1145 15 : " using ", &
1146 30 : cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
1147 : CASE (outer_scf_optimizer_bisect)
1148 : WRITE (output_unit, '(A)') &
1149 115 : " Minimizer : BISECT : gradient bisection"
1150 : WRITE (output_unit, '(A,I3)') &
1151 115 : " using a trust count of", &
1152 230 : cdft_control%constraint_control%bisect_trust_count
1153 : CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
1154 : outer_scf_optimizer_newton_ls)
1155 : CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
1156 60 : cdft_control%constraint_control%optimizer, output_unit)
1157 : CASE (outer_scf_optimizer_secant)
1158 1 : WRITE (output_unit, '(A)') " Minimizer : Secant"
1159 : CASE DEFAULT
1160 191 : CPABORT("Unknown CDFT outer_scf optimizer")
1161 : END SELECT
1162 : WRITE (output_unit, '(/,A,L7)') &
1163 191 : " Reusing OT preconditioner: ", cdft_control%reuse_precond
1164 191 : IF (cdft_control%reuse_precond) THEN
1165 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1166 0 : " using old preconditioner for up to ", &
1167 0 : cdft_control%max_reuse, " subsequent CDFT SCF"
1168 : WRITE (output_unit, '(A,I3,A,I3,A)') &
1169 0 : " iterations if the relevant loop converged in less than ", &
1170 0 : cdft_control%precond_freq, " steps"
1171 : END IF
1172 206 : SELECT CASE (cdft_control%type)
1173 : CASE (outer_scf_hirshfeld_constraint)
1174 15 : WRITE (output_unit, '(/,A)') " Hirshfeld constraint settings"
1175 15 : WRITE (output_unit, '(A)') " "
1176 204 : SELECT CASE (cdft_control%hirshfeld_control%shape_function)
1177 : CASE (shape_function_gaussian)
1178 : WRITE (output_unit, '(A, A8)') &
1179 13 : " Shape function type: ", "Gaussian"
1180 : WRITE (output_unit, '(A)', ADVANCE='NO') &
1181 13 : " Type of Gaussian: "
1182 17 : SELECT CASE (cdft_control%hirshfeld_control%gaussian_shape)
1183 : CASE (radius_default)
1184 2 : WRITE (output_unit, '(A13)') "Default"
1185 : CASE (radius_covalent)
1186 11 : WRITE (output_unit, '(A13)') "Covalent"
1187 : CASE (radius_single)
1188 0 : WRITE (output_unit, '(A13)') "Fixed radius"
1189 : CASE (radius_vdw)
1190 0 : WRITE (output_unit, '(A13)') "Van der Waals"
1191 : CASE (radius_user)
1192 13 : WRITE (output_unit, '(A13)') "User-defined"
1193 :
1194 : END SELECT
1195 : CASE (shape_function_density)
1196 : WRITE (output_unit, '(A, A8)') &
1197 15 : " Shape function type: ", "Density"
1198 : END SELECT
1199 : CASE (outer_scf_becke_constraint)
1200 176 : WRITE (output_unit, '(/, A)') " Becke constraint settings"
1201 176 : WRITE (output_unit, '(A)') " "
1202 283 : SELECT CASE (cdft_control%becke_control%cutoff_type)
1203 : CASE (becke_cutoff_global)
1204 : WRITE (output_unit, '(A,F8.3,A)') &
1205 107 : " Cutoff for partitioning :", cp_unit_from_cp2k(cdft_control%becke_control%rglobal, &
1206 214 : "angstrom"), " angstrom"
1207 : CASE (becke_cutoff_element)
1208 : WRITE (output_unit, '(A)') &
1209 176 : " Using element specific cutoffs for partitioning"
1210 : END SELECT
1211 : WRITE (output_unit, '(A,L7)') &
1212 176 : " Skipping distant gpoints: ", cdft_control%becke_control%should_skip
1213 : WRITE (output_unit, '(A,L7)') &
1214 176 : " Precompute gradients : ", cdft_control%becke_control%in_memory
1215 176 : WRITE (output_unit, '(A)') " "
1216 176 : IF (cdft_control%becke_control%adjust) THEN
1217 : WRITE (output_unit, '(A)') &
1218 110 : " Using atomic radii to generate a heteronuclear charge partitioning"
1219 : END IF
1220 176 : WRITE (output_unit, '(A)') " "
1221 367 : IF (.NOT. cdft_control%becke_control%cavity_confine) THEN
1222 : WRITE (output_unit, '(A)') &
1223 19 : " No confinement is active"
1224 : ELSE
1225 157 : WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
1226 158 : SELECT CASE (cdft_control%becke_control%cavity_shape)
1227 : CASE (radius_single)
1228 : WRITE (output_unit, '(A,F8.4, A)') &
1229 1 : " Type of Gaussian : Fixed radius: ", &
1230 2 : cp_unit_from_cp2k(cdft_control%becke_control%rcavity, "angstrom"), " angstrom"
1231 : CASE (radius_covalent)
1232 : WRITE (output_unit, '(A)') &
1233 1 : " Type of Gaussian : Covalent radius "
1234 : CASE (radius_vdw)
1235 : WRITE (output_unit, '(A)') &
1236 154 : " Type of Gaussian : vdW radius "
1237 : CASE (radius_user)
1238 : WRITE (output_unit, '(A)') &
1239 157 : " Type of Gaussian : User radius "
1240 : END SELECT
1241 : WRITE (output_unit, '(A,ES12.4)') &
1242 157 : " Cavity threshold : ", cdft_control%becke_control%eps_cavity
1243 : END IF
1244 : END SELECT
1245 : WRITE (output_unit, '(/,A)') &
1246 191 : " ---------------------------------- CDFT --------------------------------------"
1247 : END IF
1248 :
1249 191 : END SUBROUTINE qs_scf_cdft_initial_info
1250 :
1251 : ! **************************************************************************************************
1252 : !> \brief writes CDFT constraint information
1253 : !> \param output_unit where to write the information
1254 : !> \param cdft_control the env which holds information about the constraint
1255 : !> \par History
1256 : !> 08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]
1257 : ! **************************************************************************************************
1258 4092 : SUBROUTINE qs_scf_cdft_constraint_info(output_unit, cdft_control)
1259 : INTEGER :: output_unit
1260 : TYPE(cdft_control_type), POINTER :: cdft_control
1261 :
1262 : INTEGER :: igroup
1263 :
1264 4092 : IF (output_unit > 0) THEN
1265 2211 : SELECT CASE (cdft_control%type)
1266 : CASE (outer_scf_hirshfeld_constraint)
1267 : WRITE (output_unit, '(/,T3,A,T60)') &
1268 61 : '------------------- Hirshfeld constraint information -------------------'
1269 : CASE (outer_scf_becke_constraint)
1270 : WRITE (output_unit, '(/,T3,A,T60)') &
1271 2089 : '--------------------- Becke constraint information ---------------------'
1272 : CASE DEFAULT
1273 2150 : CPABORT("Unknown CDFT constraint.")
1274 : END SELECT
1275 4855 : DO igroup = 1, SIZE(cdft_control%target)
1276 2705 : IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
1277 : WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
1278 2705 : 'Atomic group :', igroup
1279 4300 : SELECT CASE (cdft_control%group(igroup)%constraint_type)
1280 : CASE (cdft_charge_constraint)
1281 1595 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1282 : WRITE (output_unit, '(T3,A,T42,A)') &
1283 6 : 'Type of constraint :', ADJUSTR('Charge density constraint (frag.)')
1284 : ELSE
1285 : WRITE (output_unit, '(T3,A,T50,A)') &
1286 1589 : 'Type of constraint :', ADJUSTR('Charge density constraint')
1287 : END IF
1288 : CASE (cdft_magnetization_constraint)
1289 8 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1290 : WRITE (output_unit, '(T3,A,T35,A)') &
1291 6 : 'Type of constraint :', ADJUSTR('Magnetization density constraint (frag.)')
1292 : ELSE
1293 : WRITE (output_unit, '(T3,A,T43,A)') &
1294 2 : 'Type of constraint :', ADJUSTR('Magnetization density constraint')
1295 : END IF
1296 : CASE (cdft_alpha_constraint)
1297 551 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1298 : WRITE (output_unit, '(T3,A,T38,A)') &
1299 0 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint (frag.)')
1300 : ELSE
1301 : WRITE (output_unit, '(T3,A,T46,A)') &
1302 551 : 'Type of constraint :', ADJUSTR('Alpha spin density constraint')
1303 : END IF
1304 : CASE (cdft_beta_constraint)
1305 551 : IF (cdft_control%group(igroup)%is_fragment_constraint) THEN
1306 : WRITE (output_unit, '(T3,A,T39,A)') &
1307 0 : 'Type of constraint :', ADJUSTR('Beta spin density constraint (frag.)')
1308 : ELSE
1309 : WRITE (output_unit, '(T3,A,T47,A)') &
1310 551 : 'Type of constraint :', ADJUSTR('Beta spin density constraint')
1311 : END IF
1312 : CASE DEFAULT
1313 2705 : CPABORT("Unknown constraint type.")
1314 : END SELECT
1315 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1316 2705 : 'Target value of constraint :', cdft_control%target(igroup)
1317 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1318 2705 : 'Current value of constraint :', cdft_control%value(igroup)
1319 : WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
1320 2705 : 'Deviation from target :', cdft_control%value(igroup) - cdft_control%target(igroup)
1321 : WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
1322 4855 : 'Strength of constraint :', cdft_control%strength(igroup)
1323 : END DO
1324 : WRITE (output_unit, '(T3,A)') &
1325 2150 : '------------------------------------------------------------------------'
1326 : END IF
1327 :
1328 4092 : END SUBROUTINE qs_scf_cdft_constraint_info
1329 :
1330 : ! **************************************************************************************************
1331 : !> \brief Print grand canonical SCF information for the current SCF iteration.
1332 : !> \param output_unit output unit used for SCF program run information
1333 : !> \param qs_env QS environment
1334 : !> \param just_energy whether this is an energy-only step
1335 : ! **************************************************************************************************
1336 64 : SUBROUTINE qs_scf_gce_info(output_unit, qs_env, just_energy)
1337 :
1338 : INTEGER, INTENT(IN) :: output_unit
1339 : TYPE(qs_environment_type), POINTER :: qs_env
1340 : LOGICAL, INTENT(IN) :: just_energy
1341 :
1342 : REAL(KIND=dp) :: charge, current_wf_ev, delta_wf_ev, &
1343 : free_ener, target_wf_ev
1344 : TYPE(dft_control_type), POINTER :: dft_control
1345 :
1346 64 : IF (output_unit <= 0) RETURN
1347 32 : IF (just_energy) RETURN
1348 :
1349 32 : current_wf_ev = qs_env%scf_control%gce%prev_workfunction*evolt
1350 32 : target_wf_ev = qs_env%scf_control%gce%target_workfunction*evolt
1351 32 : delta_wf_ev = current_wf_ev - target_wf_ev
1352 :
1353 32 : CALL get_qs_env(qs_env, dft_control=dft_control)
1354 32 : charge = dft_control%pcc_control%charge
1355 32 : free_ener = (charge + dft_control%charge)*qs_env%scf_control%gce%prev_workfunction
1356 :
1357 : WRITE (UNIT=output_unit, &
1358 : FMT="(T8,A,T13,A,T24,A,T27,F6.1,A,T40,A,T56,A,T59,ES10.2,A)") &
1359 32 : "GCE", "WF", "=", current_wf_ev, " eV", &
1360 64 : "WF-TWF", "=", delta_wf_ev, " eV"
1361 :
1362 : WRITE (UNIT=output_unit, &
1363 : FMT="(T13,A,T24,A,T27,F7.3,A,T40,A,T56,A,T59,F14.10,A)") &
1364 32 : "Charge", "=", charge, " e", &
1365 64 : "GCE free energy", "=", free_ener, " a.u."
1366 :
1367 : END SUBROUTINE qs_scf_gce_info
1368 :
1369 : END MODULE qs_scf_output
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