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cp_control_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Utilities to set up the control types
10! **************************************************************************************************
11MODULE cp_control_utils
12 USE bibliography, ONLY: &
13 andreussi2012, asgeirsson2017, bannwarth2019, caldeweyher2017, caldeweyher2020, dewar1977, &
14 dewar1985, elstner1998, fattebert2002, grimme2017, hu2007, krack2000, lippert1997, &
15 lippert1999, porezag1995, pracht2019, repasky2002, rocha2006, schenter2008, seifert1996, &
16 souza2002, stengel2009, stewart1989, stewart2007, thiel1992, umari2002, vanvoorhis2015, &
17 vandevondele2005a, vandevondele2005b, yin2017, zhechkov2005, cite_reference
18 USE cp_control_types, ONLY: &
19 admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
20 dft_control_create, dft_control_type, efield_type, expot_control_create, &
21 maxwell_control_create, qs_control_type, tddfpt2_control_type, xtb_control_type
22 USE cp_files, ONLY: close_file,&
23 open_file
24 USE cp_log_handling, ONLY: cp_get_default_logger,&
25 cp_logger_type
26 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
27 cp_print_key_unit_nr
28 USE cp_parser_methods, ONLY: parser_read_line
29 USE cp_parser_types, ONLY: cp_parser_type,&
30 parser_create,&
31 parser_release,&
32 parser_reset
33 USE cp_units, ONLY: cp_unit_from_cp2k,&
34 cp_unit_to_cp2k
35 USE eeq_input, ONLY: read_eeq_param
36 USE force_fields_input, ONLY: read_gp_section
37 USE input_constants, ONLY: &
38 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
39 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
40 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
41 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
42 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
43 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
44 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
45 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
46 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
47 do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
48 do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
49 do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
50 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
51 do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
52 do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
53 do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
54 gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
55 gaussian_env, no_admm_type, numerical, ramp_env, real_time_propagation, sccs_andreussi, &
56 sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
57 sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
58 sic_mauri_us, sic_none, slater, tddfpt_dipole_length, tddfpt_kernel_stda, &
59 use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
60 USE input_cp2k_check, ONLY: xc_functionals_expand
61 USE input_cp2k_dft, ONLY: create_dft_section
62 USE input_enumeration_types, ONLY: enum_i2c,&
63 enumeration_type
64 USE input_keyword_types, ONLY: keyword_get,&
65 keyword_type
66 USE input_section_types, ONLY: &
67 section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
68 section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
69 USE kinds, ONLY: default_path_length,&
70 default_string_length,&
71 dp
72 USE mathconstants, ONLY: fourpi
73 USE pair_potential_types, ONLY: pair_potential_reallocate
74 USE periodic_table, ONLY: get_ptable_info
75 USE qs_cdft_utils, ONLY: read_cdft_control_section
76 USE smeagol_control_types, ONLY: read_smeagol_control
77 USE string_utilities, ONLY: uppercase
78 USE util, ONLY: sort
79 USE xc, ONLY: xc_uses_kinetic_energy_density,&
80 xc_uses_norm_drho
81 USE xc_input_constants, ONLY: xc_deriv_collocate
82 USE xc_write_output, ONLY: xc_write
83#include "./base/base_uses.f90"
84
85 IMPLICIT NONE
86
87 PRIVATE
88
89 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
90
91 PUBLIC :: read_dft_control, &
92 read_mgrid_section, &
93 read_qs_section, &
94 read_tddfpt2_control, &
95 write_dft_control, &
96 write_qs_control, &
97 write_admm_control, &
98 read_ddapc_section
99CONTAINS
100
101! **************************************************************************************************
102!> \brief ...
103!> \param dft_control ...
104!> \param dft_section ...
105! **************************************************************************************************
106 SUBROUTINE read_dft_control(dft_control, dft_section)
107 TYPE(dft_control_type), POINTER :: dft_control
108 TYPE(section_vals_type), POINTER :: dft_section
109
110 CHARACTER(len=default_path_length) :: basis_set_file_name, &
111 intensities_file_name, &
112 potential_file_name
113 CHARACTER(LEN=default_string_length), &
114 DIMENSION(:), POINTER :: tmpstringlist
115 INTEGER :: admmtype, irep, isize, method_id, nrep, &
116 xc_deriv_method_id
117 LOGICAL :: at_end, do_hfx, do_ot, do_rpa_admm, &
118 do_rtp, exopt1, exopt2, exopt3, &
119 explicit, is_present, l_param, not_se, &
120 was_present
121 REAL(kind=dp) :: density_cut, gradient_cut, tau_cut
122 REAL(kind=dp), DIMENSION(:), POINTER :: pol
123 TYPE(cp_logger_type), POINTER :: logger
124 TYPE(cp_parser_type) :: parser
125 TYPE(section_vals_type), POINTER :: hairy_probes_section, hfx_section, maxwell_section, &
126 sccs_section, scf_section, tmp_section, xc_fun_section, xc_section
127
128 was_present = .false.
129
130 logger => cp_get_default_logger()
131
132 NULLIFY (tmp_section, xc_fun_section, xc_section)
133 ALLOCATE (dft_control)
134 CALL dft_control_create(dft_control)
135 ! determine wheather this is a semiempirical or DFTB run
136 ! --> (no XC section needs to be provided)
137 not_se = .true.
138 CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
139 SELECT CASE (method_id)
140 CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
141 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
142 not_se = .false.
143 END SELECT
144 ! Check for XC section and XC_FUNCTIONAL section
145 xc_section => section_vals_get_subs_vals(dft_section, "XC")
146 CALL section_vals_get(xc_section, explicit=is_present)
147 IF (.NOT. is_present .AND. not_se) THEN
148 cpabort("XC section missing.")
149 END IF
150 IF (is_present) THEN
151 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
152 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
153 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
154 ! Perform numerical stability checks and possibly correct the issues
155 IF (density_cut <= epsilon(0.0_dp)*100.0_dp) &
156 CALL cp_warn(__location__, &
157 "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
158 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
159 density_cut = max(epsilon(0.0_dp)*100.0_dp, density_cut)
160 IF (gradient_cut <= epsilon(0.0_dp)*100.0_dp) &
161 CALL cp_warn(__location__, &
162 "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
163 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
164 gradient_cut = max(epsilon(0.0_dp)*100.0_dp, gradient_cut)
165 IF (tau_cut <= epsilon(0.0_dp)*100.0_dp) &
166 CALL cp_warn(__location__, &
167 "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
168 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
169 tau_cut = max(epsilon(0.0_dp)*100.0_dp, tau_cut)
170 CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
171 CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
172 CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
173 END IF
174 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
175 CALL section_vals_get(xc_fun_section, explicit=is_present)
176 IF (.NOT. is_present .AND. not_se) THEN
177 cpabort("XC_FUNCTIONAL section missing.")
178 END IF
179 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
180 CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
181 CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
182 IF (dft_control%uks .OR. dft_control%roks) THEN
183 dft_control%nspins = 2
184 ELSE
185 dft_control%nspins = 1
186 END IF
187
188 dft_control%lsd = (dft_control%nspins > 1)
189 dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
190
191 xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
192 dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
193 .AND. (xc_deriv_method_id == xc_deriv_collocate))
194 IF (dft_control%drho_by_collocation) THEN
195 cpabort("derivatives by collocation not implemented")
196 END IF
197
198 ! Automatic auxiliary basis set generation
199 CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
200 DO irep = 1, nrep
201 CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
202 IF (SIZE(tmpstringlist) == 2) THEN
203 CALL uppercase(tmpstringlist(2))
204 SELECT CASE (tmpstringlist(2))
205 CASE ("X")
206 isize = -1
207 CASE ("SMALL")
208 isize = 0
209 CASE ("MEDIUM")
210 isize = 1
211 CASE ("LARGE")
212 isize = 2
213 CASE ("HUGE")
214 isize = 3
215 CASE DEFAULT
216 cpwarn("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
217 END SELECT
218 !
219 SELECT CASE (tmpstringlist(1))
220 CASE ("X")
221 CASE ("RI_AUX")
222 dft_control%auto_basis_ri_aux = isize
223 CASE ("AUX_FIT")
224 dft_control%auto_basis_aux_fit = isize
225 CASE ("LRI_AUX")
226 dft_control%auto_basis_lri_aux = isize
227 CASE ("P_LRI_AUX")
228 dft_control%auto_basis_p_lri_aux = isize
229 CASE ("RI_HXC")
230 dft_control%auto_basis_ri_hxc = isize
231 CASE ("RI_XAS")
232 dft_control%auto_basis_ri_xas = isize
233 CASE ("RI_HFX")
234 dft_control%auto_basis_ri_hfx = isize
235 CASE DEFAULT
236 cpwarn("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
237 END SELECT
238 ELSE
239 CALL cp_abort(__location__, &
240 "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
241 END IF
242 END DO
243
244 !! check if we do wavefunction fitting
245 tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
246 CALL section_vals_get(tmp_section, explicit=is_present)
247 !
248 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
249 CALL section_vals_get(hfx_section, explicit=do_hfx)
250 CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
251 is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
252 !
253 dft_control%do_admm = is_present
254 dft_control%do_admm_mo = .false.
255 dft_control%do_admm_dm = .false.
256 IF (is_present) THEN
257 do_ot = .false.
258 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
259 CALL admm_control_create(dft_control%admm_control)
260
261 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
262 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
263 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
264 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
265 dft_control%admm_control%admm_type = admmtype
266 SELECT CASE (admmtype)
267 CASE (no_admm_type)
268 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
269 dft_control%admm_control%purification_method = method_id
270 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
271 dft_control%admm_control%method = method_id
272 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
273 dft_control%admm_control%scaling_model = method_id
274 CASE (admm1_type)
275 ! METHOD BASIS_PROJECTION
276 ! ADMM_PURIFICATION_METHOD choose
277 ! EXCH_SCALING_MODEL NONE
278 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
279 dft_control%admm_control%purification_method = method_id
280 dft_control%admm_control%method = do_admm_basis_projection
281 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
282 CASE (admm2_type)
283 ! METHOD BASIS_PROJECTION
284 ! ADMM_PURIFICATION_METHOD NONE
285 ! EXCH_SCALING_MODEL NONE
286 dft_control%admm_control%purification_method = do_admm_purify_none
287 dft_control%admm_control%method = do_admm_basis_projection
288 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
289 CASE (admms_type)
290 ! ADMM_PURIFICATION_METHOD NONE
291 ! METHOD CHARGE_CONSTRAINED_PROJECTION
292 ! EXCH_SCALING_MODEL MERLOT
293 dft_control%admm_control%purification_method = do_admm_purify_none
294 dft_control%admm_control%method = do_admm_charge_constrained_projection
295 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
296 CASE (admmp_type)
297 ! ADMM_PURIFICATION_METHOD NONE
298 ! METHOD BASIS_PROJECTION
299 ! EXCH_SCALING_MODEL MERLOT
300 dft_control%admm_control%purification_method = do_admm_purify_none
301 dft_control%admm_control%method = do_admm_basis_projection
302 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
303 CASE (admmq_type)
304 ! ADMM_PURIFICATION_METHOD NONE
305 ! METHOD CHARGE_CONSTRAINED_PROJECTION
306 ! EXCH_SCALING_MODEL NONE
307 dft_control%admm_control%purification_method = do_admm_purify_none
308 dft_control%admm_control%method = do_admm_charge_constrained_projection
309 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
310 CASE DEFAULT
311 CALL cp_abort(__location__, &
312 "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
313 END SELECT
314
315 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
316 r_val=dft_control%admm_control%eps_filter)
317
318 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
319 dft_control%admm_control%aux_exch_func = method_id
320
321 ! parameters for X functional
322 dft_control%admm_control%aux_exch_func_param = .false.
323 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
324 r_val=dft_control%admm_control%aux_x_param(1))
325 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
326 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
327 r_val=dft_control%admm_control%aux_x_param(2))
328 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
329 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
330 r_val=dft_control%admm_control%aux_x_param(3))
331 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
332
333 CALL read_admm_block_list(dft_control%admm_control, dft_section)
334
335 ! check for double assignments
336 SELECT CASE (admmtype)
337 CASE (admm2_type)
338 IF (exopt2) CALL cp_warn(__location__, &
339 "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
340 IF (exopt3) CALL cp_warn(__location__, &
341 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
342 CASE (admm1_type, admms_type, admmp_type, admmq_type)
343 IF (exopt1) CALL cp_warn(__location__, &
344 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
345 IF (exopt2) CALL cp_warn(__location__, &
346 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
347 IF (exopt3) CALL cp_warn(__location__, &
348 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
349 END SELECT
350
351 ! In the case of charge-constrained projection (e.g. according to Merlot),
352 ! there is no purification needed and hence, do_admm_purify_none has to be set.
353
354 IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
355 dft_control%admm_control%method == do_admm_blocked_projection) &
356 .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
357 cpabort("ADMM: Blocking and Merlot scaling are mutually exclusive.")
358 END IF
359
360 IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
361 dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
362 CALL cp_abort(__location__, &
363 "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
364 "ADMM_PURIFICATION_METHOD=NONE has to be set.")
365 END IF
366
367 IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
368 dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
369 IF (dft_control%admm_control%method /= do_admm_basis_projection) &
370 cpabort("ADMM: Chosen purification requires BASIS_PROJECTION")
371
372 IF (.NOT. do_ot) cpabort("ADMM: MO-based purification requires OT.")
373 END IF
374
375 IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
376 dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
377 dft_control%do_admm_dm = .true.
378 ELSE
379 dft_control%do_admm_mo = .true.
380 END IF
381 END IF
382
383 ! Set restricted to true, if both OT and ROKS are requested
384 !MK in principle dft_control%restricted could be dropped completely like the
385 !MK input key by using only dft_control%roks now
386 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
387 dft_control%restricted = (dft_control%roks .AND. l_param)
388
389 CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
390 CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
391 CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
392 IF (dft_control%relax_multiplicity > 0.0_dp) THEN
393 IF (.NOT. dft_control%uks) &
394 CALL cp_abort(__location__, "The option RELAX_MULTIPLICITY is only valid for "// &
395 "unrestricted Kohn-Sham (UKS) calculations")
396 END IF
397
398 !Read the HAIR PROBES input section if present
399 hairy_probes_section => section_vals_get_subs_vals(dft_section, "HAIRY_PROBES")
400 CALL section_vals_get(hairy_probes_section, n_repetition=nrep, explicit=is_present)
401
402 IF (is_present) THEN
403 dft_control%hairy_probes = .true.
404 ALLOCATE (dft_control%probe(nrep))
405 CALL read_hairy_probes_sections(dft_control, hairy_probes_section)
406 END IF
407
408 ! check for the presence of the low spin roks section
409 tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
410 CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
411
412 dft_control%sic_method_id = sic_none
413 dft_control%sic_scaling_a = 1.0_dp
414 dft_control%sic_scaling_b = 1.0_dp
415
416 ! DFT+U
417 dft_control%dft_plus_u = .false.
418 CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
419 dft_control%plus_u_method_id = method_id
420
421 ! Smearing in use
422 dft_control%smear = .false.
423
424 ! Surface dipole correction
425 dft_control%correct_surf_dip = .false.
426 CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
427 CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
428 dft_control%pos_dir_surf_dip = -1.0_dp
429 CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
430 ! another logical variable, surf_dip_correct_switch, is introduced for
431 ! implementation of "SURF_DIP_SWITCH" [SGh]
432 dft_control%switch_surf_dip = .false.
433 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
434 CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
435 dft_control%correct_el_density_dip = .false.
436 CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
437 IF (dft_control%correct_el_density_dip) THEN
438 IF (dft_control%correct_surf_dip) THEN
439 ! Do nothing, move on
440 ELSE
441 dft_control%correct_el_density_dip = .false.
442 cpwarn("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
443 END IF
444 END IF
445
446 CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
447 c_val=basis_set_file_name)
448 CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
449 c_val=potential_file_name)
450
451 ! Read the input section
452 tmp_section => section_vals_get_subs_vals(dft_section, "sic")
453 CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
454 i_val=dft_control%sic_method_id)
455 CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
456 i_val=dft_control%sic_list_id)
457 CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
458 r_val=dft_control%sic_scaling_a)
459 CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
460 r_val=dft_control%sic_scaling_b)
461
462 do_rtp = .false.
463 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
464 CALL section_vals_get(tmp_section, explicit=is_present)
465 IF (is_present) THEN
466 CALL read_rtp_section(dft_control, tmp_section)
467 do_rtp = .true.
468 END IF
469
470 ! Read the input section
471 tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
472 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
473 IF (dft_control%do_xas_calculation) THEN
474 ! Override with section parameter
475 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
476 l_val=dft_control%do_xas_calculation)
477 END IF
478
479 tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
480 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
481 IF (dft_control%do_xas_tdp_calculation) THEN
482 ! Override with section parameter
483 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
484 l_val=dft_control%do_xas_tdp_calculation)
485 END IF
486
487 ! Read the finite field input section
488 dft_control%apply_efield = .false.
489 dft_control%apply_efield_field = .false. !this is for RTP
490 dft_control%apply_vector_potential = .false. !this is for RTP
491 tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
492 CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
493 IF (is_present) THEN
494 ALLOCATE (dft_control%efield_fields(nrep))
495 CALL read_efield_sections(dft_control, tmp_section)
496 IF (do_rtp) THEN
497 IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
498 dft_control%apply_efield_field = .true.
499 ELSE
500 dft_control%apply_vector_potential = .true.
501 ! Use this input value of vector potential to (re)start RTP
502 dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
503 END IF
504 ELSE
505 dft_control%apply_efield = .true.
506 cpassert(nrep == 1)
507 END IF
508 END IF
509
510 ! Read the finite field input section for periodic fields
511 tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
512 CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
513 IF (dft_control%apply_period_efield) THEN
514 ALLOCATE (dft_control%period_efield)
515 CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
516 dft_control%period_efield%polarisation(1:3) = pol(1:3)
517 CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
518 dft_control%period_efield%d_filter(1:3) = pol(1:3)
519 CALL section_vals_val_get(tmp_section, "INTENSITY", &
520 r_val=dft_control%period_efield%strength)
521 dft_control%period_efield%displacement_field = .false.
522 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
523 l_val=dft_control%period_efield%displacement_field)
524
525 CALL section_vals_val_get(tmp_section, "INTENSITY_LIST", r_vals=pol)
526
527 CALL section_vals_val_get(tmp_section, "INTENSITIES_FILE_NAME", c_val=intensities_file_name)
528
529 IF (SIZE(pol) > 1 .OR. pol(1) /= 0.0_dp) THEN
530 ! if INTENSITY_LIST is present, INTENSITY and INTENSITIES_FILE_NAME must not be present
531 IF (dft_control%period_efield%strength /= 0.0_dp .OR. intensities_file_name /= "") THEN
532 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
533 "or INTENSITIES_FILE_NAME can be specified.")
534 END IF
535
536 ALLOCATE (dft_control%period_efield%strength_list(SIZE(pol)))
537 dft_control%period_efield%strength_list(1:SIZE(pol)) = pol(1:SIZE(pol))
538 END IF
539
540 IF (intensities_file_name /= "") THEN
541 ! if INTENSITIES_FILE_NAME is present, INTENSITY must not be present
542 IF (dft_control%period_efield%strength /= 0.0_dp) THEN
543 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
544 "or INTENSITIES_FILE_NAME can be specified.")
545 END IF
546
547 CALL parser_create(parser, intensities_file_name)
548
549 nrep = 0
550 DO WHILE (.true.)
551 CALL parser_read_line(parser, 1, at_end)
552 IF (at_end) EXIT
553 nrep = nrep + 1
554 END DO
555
556 IF (nrep == 0) THEN
557 cpabort("[PERIODIC FIELD] No intensities found in INTENSITIES_FILE_NAME")
558 END IF
559
560 ALLOCATE (dft_control%period_efield%strength_list(nrep))
561
562 CALL parser_reset(parser)
563 DO irep = 1, nrep
564 CALL parser_read_line(parser, 1)
565 READ (parser%input_line, *) dft_control%period_efield%strength_list(irep)
566 END DO
567
568 CALL parser_release(parser)
569 END IF
570
571 CALL section_vals_val_get(tmp_section, "START_FRAME", &
572 i_val=dft_control%period_efield%start_frame)
573 CALL section_vals_val_get(tmp_section, "END_FRAME", &
574 i_val=dft_control%period_efield%end_frame)
575
576 IF (dft_control%period_efield%end_frame /= -1) THEN
577 ! check if valid bounds are given
578 ! if an end frame is given, the number of active frames must be a
579 ! multiple of the number of intensities
580 IF (dft_control%period_efield%start_frame > dft_control%period_efield%end_frame) THEN
581 cpabort("[PERIODIC FIELD] START_FRAME > END_FRAME")
582 ELSE IF (dft_control%period_efield%start_frame < 1) THEN
583 cpabort("[PERIODIC FIELD] START_FRAME < 1")
584 ELSE IF (mod(dft_control%period_efield%end_frame - &
585 dft_control%period_efield%start_frame + 1, SIZE(pol)) /= 0) THEN
586 CALL cp_abort(__location__, &
587 "[PERIODIC FIELD] Number of active frames must be a multiple of the number of intensities")
588 END IF
589 END IF
590
591 ! periodic fields don't work with RTP
592 cpassert(.NOT. do_rtp)
593 IF (dft_control%period_efield%displacement_field) THEN
594 CALL cite_reference(stengel2009)
595 ELSE
596 CALL cite_reference(souza2002)
597 CALL cite_reference(umari2002)
598 END IF
599 END IF
600
601 ! Read the external potential input section
602 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
603 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
604 IF (dft_control%apply_external_potential) THEN
605 CALL expot_control_create(dft_control%expot_control)
606 CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
607 l_val=dft_control%expot_control%read_from_cube)
608 CALL section_vals_val_get(tmp_section, "STATIC", &
609 l_val=dft_control%expot_control%static)
610 CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
611 r_val=dft_control%expot_control%scaling_factor)
612 ! External potential using Maxwell equation
613 maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
614 CALL section_vals_get(maxwell_section, explicit=is_present)
615 IF (is_present) THEN
616 dft_control%expot_control%maxwell_solver = .true.
617 CALL maxwell_control_create(dft_control%maxwell_control)
618 ! read the input values from Maxwell section
619 CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
620 r_val=dft_control%maxwell_control%real_test)
621 CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
622 i_val=dft_control%maxwell_control%int_test)
623 CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
624 l_val=dft_control%maxwell_control%log_test)
625 ELSE
626 dft_control%expot_control%maxwell_solver = .false.
627 END IF
628 END IF
629
630 ! Read the SCCS input section if present
631 sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
632 CALL section_vals_get(sccs_section, explicit=is_present)
633 IF (is_present) THEN
634 ! Check section parameter if SCCS is activated
635 CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
636 l_val=dft_control%do_sccs)
637 IF (dft_control%do_sccs) THEN
638 ALLOCATE (dft_control%sccs_control)
639 CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
640 r_val=dft_control%sccs_control%epsilon_solvent)
641 CALL section_vals_val_get(sccs_section, "ALPHA", &
642 r_val=dft_control%sccs_control%alpha_solvent)
643 CALL section_vals_val_get(sccs_section, "BETA", &
644 r_val=dft_control%sccs_control%beta_solvent)
645 CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
646 r_val=dft_control%sccs_control%delta_rho)
647 CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
648 i_val=dft_control%sccs_control%derivative_method)
649 CALL section_vals_val_get(sccs_section, "METHOD", &
650 i_val=dft_control%sccs_control%method_id)
651 CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
652 r_val=dft_control%sccs_control%eps_sccs)
653 CALL section_vals_val_get(sccs_section, "EPS_SCF", &
654 r_val=dft_control%sccs_control%eps_scf)
655 CALL section_vals_val_get(sccs_section, "GAMMA", &
656 r_val=dft_control%sccs_control%gamma_solvent)
657 CALL section_vals_val_get(sccs_section, "MAX_ITER", &
658 i_val=dft_control%sccs_control%max_iter)
659 CALL section_vals_val_get(sccs_section, "MIXING", &
660 r_val=dft_control%sccs_control%mixing)
661 SELECT CASE (dft_control%sccs_control%method_id)
662 CASE (sccs_andreussi)
663 tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
664 CALL section_vals_val_get(tmp_section, "RHO_MAX", &
665 r_val=dft_control%sccs_control%rho_max)
666 CALL section_vals_val_get(tmp_section, "RHO_MIN", &
667 r_val=dft_control%sccs_control%rho_min)
668 IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
669 CALL cp_abort(__location__, &
670 "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
671 "Please, check your input!")
672 END IF
673 CALL cite_reference(andreussi2012)
674 CASE (sccs_fattebert_gygi)
675 tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
676 CALL section_vals_val_get(tmp_section, "BETA", &
677 r_val=dft_control%sccs_control%beta)
678 IF (dft_control%sccs_control%beta < 0.5_dp) THEN
679 CALL cp_abort(__location__, &
680 "A value smaller than 0.5 for the SCCS parameter beta "// &
681 "causes numerical problems. Please, check your input!")
682 END IF
683 CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
684 r_val=dft_control%sccs_control%rho_zero)
685 CALL cite_reference(fattebert2002)
686 CASE DEFAULT
687 cpabort("Invalid SCCS model specified. Please, check your input!")
688 END SELECT
689 CALL cite_reference(yin2017)
690 END IF
691 END IF
692
693 ! ZMP added input sections
694 ! Read the external density input section
695 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
696 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
697
698 ! Read the external vxc input section
699 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
700 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
701
702 ! SMEAGOL interface
703 tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
704 CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
705
706 END SUBROUTINE read_dft_control
707
708! **************************************************************************************************
709!> \brief ...
710!> \param qs_control ...
711!> \param dft_section ...
712! **************************************************************************************************
713 SUBROUTINE read_mgrid_section(qs_control, dft_section)
714
715 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
716 TYPE(section_vals_type), POINTER :: dft_section
717
718 CHARACTER(len=*), PARAMETER :: routinen = 'read_mgrid_section'
719
720 INTEGER :: handle, igrid_level, ngrid_level
721 LOGICAL :: explicit, multigrid_set
722 REAL(dp) :: cutoff
723 REAL(dp), DIMENSION(:), POINTER :: cutofflist
724 TYPE(section_vals_type), POINTER :: mgrid_section
725
726 CALL timeset(routinen, handle)
727
728 NULLIFY (mgrid_section, cutofflist)
729 mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
730
731 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
732 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
733 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
734 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
735 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
736 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
737 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
738 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
739 l_val=qs_control%skip_load_balance_distributed)
740
741 ! For SE and DFTB possibly override with new defaults
742 IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
743 ngrid_level = 1
744 multigrid_set = .false.
745 ! Override default cutoff value unless user specified an explicit argument..
746 CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
747 IF (.NOT. explicit) cutoff = 1.0_dp
748 END IF
749
750 ALLOCATE (qs_control%e_cutoff(ngrid_level))
751 qs_control%cutoff = cutoff
752
753 IF (multigrid_set) THEN
754 ! Read the values from input
755 IF (qs_control%commensurate_mgrids) THEN
756 cpabort("Do not specify cutoffs for the commensurate grids (NYI)")
757 END IF
758
759 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
760 IF (ASSOCIATED(cutofflist)) THEN
761 IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
762 cpabort("Number of multi-grids requested and number of cutoff values do not match")
763 END IF
764 DO igrid_level = 1, ngrid_level
765 qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
766 END DO
767 END IF
768 ! set cutoff to smallest value in multgrid available with >= cutoff
769 DO igrid_level = ngrid_level, 1, -1
770 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
771 qs_control%cutoff = qs_control%e_cutoff(igrid_level)
772 EXIT
773 END IF
774 ! set largest grid value to cutoff
775 IF (igrid_level == 1) THEN
776 qs_control%cutoff = qs_control%e_cutoff(1)
777 END IF
778 END DO
779 ELSE
780 IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
781 qs_control%e_cutoff(1) = qs_control%cutoff
782 DO igrid_level = 2, ngrid_level
783 qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
784 qs_control%progression_factor
785 END DO
786 END IF
787 ! check that multigrids are ordered
788 DO igrid_level = 2, ngrid_level
789 IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
790 cpabort("The cutoff values for the multi-grids are not ordered from large to small")
791 ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
792 cpabort("The same cutoff value was specified for two multi-grids")
793 END IF
794 END DO
795 CALL timestop(handle)
796 END SUBROUTINE read_mgrid_section
797
798! **************************************************************************************************
799!> \brief ...
800!> \param qs_control ...
801!> \param qs_section ...
802! **************************************************************************************************
803 SUBROUTINE read_qs_section(qs_control, qs_section)
804
805 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
806 TYPE(section_vals_type), POINTER :: qs_section
807
808 CHARACTER(len=*), PARAMETER :: routinen = 'read_qs_section'
809
810 CHARACTER(LEN=default_string_length) :: cval
811 CHARACTER(LEN=default_string_length), &
812 DIMENSION(:), POINTER :: clist
813 INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
814 ngauss, ngp, nrep
815 INTEGER, DIMENSION(:), POINTER :: tmplist
816 LOGICAL :: explicit, was_present
817 REAL(dp) :: tmp, tmpsqrt, value
818 REAL(dp), POINTER :: scal(:)
819 TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
820 dftb_parameter, dftb_section, eeq_section, genpot_section, lri_optbas_section, &
821 mull_section, nonbonded_section, s2_restraint_section, se_section, xtb_parameter, &
822 xtb_section, xtb_tblite
823
824 CALL timeset(routinen, handle)
825
826 was_present = .false.
827 NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
828 se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
829 cdft_control_section, genpot_section, eeq_section)
830
831 mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
832 ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
833 s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
834 se_section => section_vals_get_subs_vals(qs_section, "SE")
835 dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
836 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
837 dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
838 xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
839 eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
840 lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
841 cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
842 nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
843 genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
844 xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
845
846 ! Setup all defaults values and overwrite input parameters
847 ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
848 CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
849 tmpsqrt = sqrt(value) ! a trick to work around a NAG 5.1 optimizer bug
850
851 ! random choice ?
852 qs_control%eps_core_charge = value/100.0_dp
853 ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
854 ! Can be significantly in error if not... requires fully new screening/pairlist procedures
855 qs_control%eps_pgf_orb = tmpsqrt
856 qs_control%eps_kg_orb = qs_control%eps_pgf_orb
857 ! consistent since also a kind of overlap
858 qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
859 ! accuracy is basically set by the overlap, this sets an empirical shift
860 qs_control%eps_ppl = 1.0e-2_dp
861 !
862 qs_control%gapw_control%eps_cpc = value
863 ! expexted error in the density
864 qs_control%eps_rho_gspace = value
865 qs_control%eps_rho_rspace = value
866 ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
867 qs_control%eps_gvg_rspace = tmpsqrt
868 !
869 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
870 IF (n_rep /= 0) THEN
871 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
872 END IF
873 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
874 IF (n_rep /= 0) THEN
875 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
876 END IF
877 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
878 IF (n_rep /= 0) THEN
879 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
880 END IF
881 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
882 IF (n_rep /= 0) THEN
883 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
884 qs_control%eps_kg_orb = sqrt(tmp)
885 END IF
886 CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
887 IF (n_rep /= 0) THEN
888 CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
889 END IF
890 CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
891 IF (n_rep /= 0) THEN
892 CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
893 END IF
894 CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
895 IF (n_rep /= 0) THEN
896 CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
897 qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
898 END IF
899 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
900 IF (n_rep /= 0) THEN
901 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
902 END IF
903 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
904 IF (n_rep /= 0) THEN
905 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
906 END IF
907 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
908 IF (n_rep /= 0) THEN
909 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
910 END IF
911 CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
912 IF (n_rep /= 0) THEN
913 CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
914 END IF
915
916 CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
917 CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
918 CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
919 CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
920 CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
921 qs_control%gapw_control%lrho1_eq_lrho0 = .false.
922 qs_control%gapw_control%alpha0_hard_from_input = .false.
923 IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .true.
924 CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
925 CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
926
927 CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
928
929 CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
930 CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
931 CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
932
933 ! Logicals
934 CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
935 CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
936 CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
937 CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
938 CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
939
940 ! Integers gapw
941 CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
942 CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
943 CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
944 CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
945 ! GAPW 1c basis
946 CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
947 IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
948 qs_control%gapw_control%eps_svd = max(qs_control%gapw_control%eps_svd, 1.e-12_dp)
949 END IF
950
951 ! Integers grids
952 CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
953 SELECT CASE (itmp)
954 CASE (do_pwgrid_spherical)
955 qs_control%pw_grid_opt%spherical = .true.
956 qs_control%pw_grid_opt%fullspace = .false.
957 CASE (do_pwgrid_ns_fullspace)
958 qs_control%pw_grid_opt%spherical = .false.
959 qs_control%pw_grid_opt%fullspace = .true.
960 CASE (do_pwgrid_ns_halfspace)
961 qs_control%pw_grid_opt%spherical = .false.
962 qs_control%pw_grid_opt%fullspace = .false.
963 END SELECT
964
965 ! Method for PPL calculation
966 CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
967 qs_control%do_ppl_method = itmp
968
969 CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
970 qs_control%pw_grid_opt%distribution_layout = tmplist
971 CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
972
973 !Integers extrapolation
974 CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
975 CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
976
977 !Method
978 CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
979 qs_control%gapw = .false.
980 qs_control%gapw_xc = .false.
981 qs_control%gpw = .false.
982 qs_control%pao = .false.
983 qs_control%dftb = .false.
984 qs_control%xtb = .false.
985 qs_control%semi_empirical = .false.
986 qs_control%ofgpw = .false.
987 qs_control%lrigpw = .false.
988 qs_control%rigpw = .false.
989 SELECT CASE (qs_control%method_id)
990 CASE (do_method_gapw)
991 CALL cite_reference(lippert1999)
992 CALL cite_reference(krack2000)
993 qs_control%gapw = .true.
994 CASE (do_method_gapw_xc)
995 qs_control%gapw_xc = .true.
996 CASE (do_method_gpw)
997 CALL cite_reference(lippert1997)
998 CALL cite_reference(vandevondele2005a)
999 qs_control%gpw = .true.
1000 CASE (do_method_ofgpw)
1001 qs_control%ofgpw = .true.
1002 CASE (do_method_lrigpw)
1003 qs_control%lrigpw = .true.
1004 CASE (do_method_rigpw)
1005 qs_control%rigpw = .true.
1006 CASE (do_method_dftb)
1007 qs_control%dftb = .true.
1008 CALL cite_reference(porezag1995)
1009 CALL cite_reference(seifert1996)
1010 CASE (do_method_xtb)
1011 qs_control%xtb = .true.
1012 CALL cite_reference(grimme2017)
1013 CALL cite_reference(pracht2019)
1014 CASE (do_method_mndo)
1015 CALL cite_reference(dewar1977)
1016 qs_control%semi_empirical = .true.
1017 CASE (do_method_am1)
1018 CALL cite_reference(dewar1985)
1019 qs_control%semi_empirical = .true.
1020 CASE (do_method_pm3)
1021 CALL cite_reference(stewart1989)
1022 qs_control%semi_empirical = .true.
1023 CASE (do_method_pnnl)
1024 CALL cite_reference(schenter2008)
1025 qs_control%semi_empirical = .true.
1026 CASE (do_method_pm6)
1027 CALL cite_reference(stewart2007)
1028 qs_control%semi_empirical = .true.
1029 CASE (do_method_pm6fm)
1030 CALL cite_reference(vanvoorhis2015)
1031 qs_control%semi_empirical = .true.
1032 CASE (do_method_pdg)
1033 CALL cite_reference(repasky2002)
1034 qs_control%semi_empirical = .true.
1035 CASE (do_method_rm1)
1036 CALL cite_reference(rocha2006)
1037 qs_control%semi_empirical = .true.
1038 CASE (do_method_mndod)
1039 CALL cite_reference(dewar1977)
1040 CALL cite_reference(thiel1992)
1041 qs_control%semi_empirical = .true.
1042 END SELECT
1043
1044 CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
1045
1046 IF (qs_control%mulliken_restraint) THEN
1047 CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
1048 CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
1049 CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
1050 jj = 0
1051 DO k = 1, n_rep
1052 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1053 jj = jj + SIZE(tmplist)
1054 END DO
1055 qs_control%mulliken_restraint_control%natoms = jj
1056 IF (qs_control%mulliken_restraint_control%natoms < 1) &
1057 cpabort("Need at least 1 atom to use mulliken constraints")
1058 ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
1059 jj = 0
1060 DO k = 1, n_rep
1061 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1062 DO j = 1, SIZE(tmplist)
1063 jj = jj + 1
1064 qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
1065 END DO
1066 END DO
1067 END IF
1068 CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
1069 IF (qs_control%ddapc_restraint) THEN
1070 ALLOCATE (qs_control%ddapc_restraint_control(nrep))
1071 CALL read_ddapc_section(qs_control, qs_section=qs_section)
1072 qs_control%ddapc_restraint_is_spin = .false.
1073 qs_control%ddapc_explicit_potential = .false.
1074 END IF
1075
1076 CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1077 IF (qs_control%s2_restraint) THEN
1078 CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1079 r_val=qs_control%s2_restraint_control%strength)
1080 CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1081 r_val=qs_control%s2_restraint_control%target)
1082 CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1083 i_val=qs_control%s2_restraint_control%functional_form)
1084 END IF
1085
1086 CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1087 IF (qs_control%cdft) THEN
1088 CALL read_cdft_control_section(qs_control, cdft_control_section)
1089 END IF
1090
1091 ! Semi-empirical code
1092 IF (qs_control%semi_empirical) THEN
1093 CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1094 l_val=qs_control%se_control%orthogonal_basis)
1095 CALL section_vals_val_get(se_section, "DELTA", &
1096 r_val=qs_control%se_control%delta)
1097 CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1098 l_val=qs_control%se_control%analytical_gradients)
1099 CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1100 l_val=qs_control%se_control%force_kdsod_EX)
1101 ! Integral Screening
1102 CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1103 i_val=qs_control%se_control%integral_screening)
1104 IF (qs_control%method_id == do_method_pnnl) THEN
1105 IF (qs_control%se_control%integral_screening /= do_se_is_slater) &
1106 CALL cp_warn(__location__, &
1107 "PNNL semi-empirical parameterization supports only the Slater type "// &
1108 "integral scheme. Revert to Slater and continue the calculation.")
1109 qs_control%se_control%integral_screening = do_se_is_slater
1110 END IF
1111 ! Global Arrays variable
1112 CALL section_vals_val_get(se_section, "GA%NCELLS", &
1113 i_val=qs_control%se_control%ga_ncells)
1114 ! Long-Range correction
1115 CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1116 r_val=qs_control%se_control%cutoff_lrc)
1117 qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1118 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1119 explicit=explicit)
1120 IF (explicit) THEN
1121 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1122 r_val=qs_control%se_control%taper_lrc)
1123 END IF
1124 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1125 r_val=qs_control%se_control%range_lrc)
1126 ! Coulomb
1127 CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1128 r_val=qs_control%se_control%cutoff_cou)
1129 qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1130 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1131 explicit=explicit)
1132 IF (explicit) THEN
1133 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1134 r_val=qs_control%se_control%taper_cou)
1135 END IF
1136 CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1137 r_val=qs_control%se_control%range_cou)
1138 ! Exchange
1139 CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1140 r_val=qs_control%se_control%cutoff_exc)
1141 qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1142 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1143 explicit=explicit)
1144 IF (explicit) THEN
1145 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1146 r_val=qs_control%se_control%taper_exc)
1147 END IF
1148 CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1149 r_val=qs_control%se_control%range_exc)
1150 ! Screening (only if the integral scheme is of dumped type)
1151 IF (qs_control%se_control%integral_screening == do_se_is_kdso_d) THEN
1152 CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1153 r_val=qs_control%se_control%taper_scr)
1154 CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1155 r_val=qs_control%se_control%range_scr)
1156 END IF
1157 ! Periodic Type Calculation
1158 CALL section_vals_val_get(se_section, "PERIODIC", &
1159 i_val=qs_control%se_control%periodic_type)
1160 SELECT CASE (qs_control%se_control%periodic_type)
1161 CASE (do_se_lr_none)
1162 qs_control%se_control%do_ewald = .false.
1163 qs_control%se_control%do_ewald_r3 = .false.
1164 qs_control%se_control%do_ewald_gks = .false.
1165 CASE (do_se_lr_ewald)
1166 qs_control%se_control%do_ewald = .true.
1167 qs_control%se_control%do_ewald_r3 = .false.
1168 qs_control%se_control%do_ewald_gks = .false.
1169 CASE (do_se_lr_ewald_gks)
1170 qs_control%se_control%do_ewald = .false.
1171 qs_control%se_control%do_ewald_r3 = .false.
1172 qs_control%se_control%do_ewald_gks = .true.
1173 IF (qs_control%method_id /= do_method_pnnl) &
1174 CALL cp_abort(__location__, &
1175 "A periodic semi-empirical calculation was requested with a long-range "// &
1176 "summation on the single integral evaluation. This scheme is supported "// &
1177 "only by the PNNL parameterization.")
1178 CASE (do_se_lr_ewald_r3)
1179 qs_control%se_control%do_ewald = .true.
1180 qs_control%se_control%do_ewald_r3 = .true.
1181 qs_control%se_control%do_ewald_gks = .false.
1182 IF (qs_control%se_control%integral_screening /= do_se_is_kdso) &
1183 CALL cp_abort(__location__, &
1184 "A periodic semi-empirical calculation was requested with a long-range "// &
1185 "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1186 "with the integral screening chosen. The only integral screening supported "// &
1187 "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1188 END SELECT
1189
1190 ! dispersion pair potentials
1191 CALL section_vals_val_get(se_section, "DISPERSION", &
1192 l_val=qs_control%se_control%dispersion)
1193 CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1194 r_val=qs_control%se_control%rcdisp)
1195 CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1196 r_val=qs_control%se_control%epscn)
1197 CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1198 qs_control%se_control%sd3(1) = scal(1)
1199 qs_control%se_control%sd3(2) = scal(2)
1200 qs_control%se_control%sd3(3) = scal(3)
1201 CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1202 c_val=qs_control%se_control%dispersion_parameter_file)
1203
1204 ! Stop the execution for non-implemented features
1205 IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1206 cpabort("EWALD_R3 not implemented yet!")
1207 END IF
1208
1209 IF (qs_control%method_id == do_method_mndo .OR. &
1210 qs_control%method_id == do_method_am1 .OR. &
1211 qs_control%method_id == do_method_mndod .OR. &
1212 qs_control%method_id == do_method_pdg .OR. &
1213 qs_control%method_id == do_method_pm3 .OR. &
1214 qs_control%method_id == do_method_pm6 .OR. &
1215 qs_control%method_id == do_method_pm6fm .OR. &
1216 qs_control%method_id == do_method_pnnl .OR. &
1217 qs_control%method_id == do_method_rm1) THEN
1218 qs_control%se_control%orthogonal_basis = .true.
1219 END IF
1220 END IF
1221
1222 ! DFTB code
1223 IF (qs_control%dftb) THEN
1224 CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1225 l_val=qs_control%dftb_control%orthogonal_basis)
1226 CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1227 l_val=qs_control%dftb_control%self_consistent)
1228 CALL section_vals_val_get(dftb_section, "DISPERSION", &
1229 l_val=qs_control%dftb_control%dispersion)
1230 CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1231 l_val=qs_control%dftb_control%dftb3_diagonal)
1232 CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1233 l_val=qs_control%dftb_control%hb_sr_damp)
1234 CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1235 r_val=qs_control%dftb_control%eps_disp)
1236 CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1237 IF (explicit) THEN
1238 CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1239 l_val=qs_control%dftb_control%do_ewald)
1240 ELSE
1241 qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1242 END IF
1243 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1244 c_val=qs_control%dftb_control%sk_file_path)
1245 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1246 c_val=qs_control%dftb_control%sk_file_list)
1247 CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1248 r_val=qs_control%dftb_control%hb_sr_para)
1249 CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1250 ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1251 DO k = 1, n_var
1252 CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1253 c_vals=clist)
1254 qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1255 END DO
1256 ! Dispersion type
1257 CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1258 i_val=qs_control%dftb_control%dispersion_type)
1259 CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1260 c_val=qs_control%dftb_control%uff_force_field)
1261 ! D3 Dispersion
1262 CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1263 r_val=qs_control%dftb_control%rcdisp)
1264 CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1265 r_val=qs_control%dftb_control%epscn)
1266 CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1267 r_val=qs_control%dftb_control%exp_pre)
1268 CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1269 r_val=qs_control%dftb_control%scaling)
1270 CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1271 qs_control%dftb_control%sd3(1) = scal(1)
1272 qs_control%dftb_control%sd3(2) = scal(2)
1273 qs_control%dftb_control%sd3(3) = scal(3)
1274 CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1275 qs_control%dftb_control%sd3bj(1) = scal(1)
1276 qs_control%dftb_control%sd3bj(2) = scal(2)
1277 qs_control%dftb_control%sd3bj(3) = scal(3)
1278 qs_control%dftb_control%sd3bj(4) = scal(4)
1279 CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1280 c_val=qs_control%dftb_control%dispersion_parameter_file)
1281
1282 IF (qs_control%dftb_control%dispersion) CALL cite_reference(zhechkov2005)
1283 IF (qs_control%dftb_control%self_consistent) CALL cite_reference(elstner1998)
1284 IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(hu2007)
1285 END IF
1286
1287 ! xTB code
1288 IF (qs_control%xtb) THEN
1289 CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1290 CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1291 IF (explicit) THEN
1292 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1293 l_val=qs_control%xtb_control%do_ewald)
1294 ELSE
1295 qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1296 END IF
1297 ! vdW
1298 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1299 IF (explicit) THEN
1300 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1301 CALL uppercase(cval)
1302 SELECT CASE (cval)
1303 CASE ("NONE")
1304 qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1305 CASE ("DFTD3")
1306 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1307 CASE ("DFTD4")
1308 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1309 CASE DEFAULT
1310 cpabort("vdW type")
1311 END SELECT
1312 ELSE
1313 SELECT CASE (qs_control%xtb_control%gfn_type)
1314 CASE (0)
1315 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1316 CASE (1)
1317 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1318 CASE (2)
1319 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1320 cpabort("gfn2-xtb tbd")
1321 CASE DEFAULT
1322 cpabort("GFN type")
1323 END SELECT
1324 END IF
1325 !
1326 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1327 qs_control%xtb_control%sto_ng = ngauss
1328 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1329 qs_control%xtb_control%h_sto_ng = ngauss
1330 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1331 c_val=qs_control%xtb_control%parameter_file_path)
1332 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1333 IF (explicit) THEN
1334 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1335 c_val=qs_control%xtb_control%parameter_file_name)
1336 ELSE
1337 SELECT CASE (qs_control%xtb_control%gfn_type)
1338 CASE (0)
1339 qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1340 CASE (1)
1341 qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1342 CASE (2)
1343 cpabort("gfn2-xtb tbd")
1344 CASE DEFAULT
1345 cpabort("GFN type")
1346 END SELECT
1347 END IF
1348 ! D3 Dispersion
1349 CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1350 r_val=qs_control%xtb_control%rcdisp)
1351 CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1352 r_val=qs_control%xtb_control%epscn)
1353 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1354 IF (explicit) THEN
1355 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1356 qs_control%xtb_control%s6 = scal(1)
1357 qs_control%xtb_control%s8 = scal(2)
1358 ELSE
1359 SELECT CASE (qs_control%xtb_control%gfn_type)
1360 CASE (0)
1361 qs_control%xtb_control%s6 = 1.00_dp
1362 qs_control%xtb_control%s8 = 2.85_dp
1363 CASE (1)
1364 qs_control%xtb_control%s6 = 1.00_dp
1365 qs_control%xtb_control%s8 = 2.40_dp
1366 CASE (2)
1367 cpabort("gfn2-xtb tbd")
1368 CASE DEFAULT
1369 cpabort("GFN type")
1370 END SELECT
1371 END IF
1372 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1373 IF (explicit) THEN
1374 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1375 qs_control%xtb_control%a1 = scal(1)
1376 qs_control%xtb_control%a2 = scal(2)
1377 ELSE
1378 SELECT CASE (qs_control%xtb_control%gfn_type)
1379 CASE (0)
1380 qs_control%xtb_control%a1 = 0.80_dp
1381 qs_control%xtb_control%a2 = 4.60_dp
1382 CASE (1)
1383 qs_control%xtb_control%a1 = 0.63_dp
1384 qs_control%xtb_control%a2 = 5.00_dp
1385 CASE (2)
1386 cpabort("gfn2-xtb tbd")
1387 CASE DEFAULT
1388 cpabort("GFN type")
1389 END SELECT
1390 END IF
1391 CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1392 c_val=qs_control%xtb_control%dispersion_parameter_file)
1393 ! global parameters
1394 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1395 IF (explicit) THEN
1396 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1397 qs_control%xtb_control%ks = scal(1)
1398 qs_control%xtb_control%kp = scal(2)
1399 qs_control%xtb_control%kd = scal(3)
1400 qs_control%xtb_control%ksp = scal(4)
1401 qs_control%xtb_control%k2sh = scal(5)
1402 IF (qs_control%xtb_control%gfn_type == 0) THEN
1403 ! enforce ksp for gfn0
1404 qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1405 END IF
1406 ELSE
1407 SELECT CASE (qs_control%xtb_control%gfn_type)
1408 CASE (0)
1409 qs_control%xtb_control%ks = 2.00_dp
1410 qs_control%xtb_control%kp = 2.4868_dp
1411 qs_control%xtb_control%kd = 2.27_dp
1412 qs_control%xtb_control%ksp = 2.2434_dp
1413 qs_control%xtb_control%k2sh = 1.1241_dp
1414 CASE (1)
1415 qs_control%xtb_control%ks = 1.85_dp
1416 qs_control%xtb_control%kp = 2.25_dp
1417 qs_control%xtb_control%kd = 2.00_dp
1418 qs_control%xtb_control%ksp = 2.08_dp
1419 qs_control%xtb_control%k2sh = 2.85_dp
1420 CASE (2)
1421 cpabort("gfn2-xtb tbd")
1422 CASE DEFAULT
1423 cpabort("GFN type")
1424 END SELECT
1425 END IF
1426 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1427 IF (explicit) THEN
1428 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1429 qs_control%xtb_control%kg = scal(1)
1430 qs_control%xtb_control%kf = scal(2)
1431 ELSE
1432 SELECT CASE (qs_control%xtb_control%gfn_type)
1433 CASE (0)
1434 qs_control%xtb_control%kg = 2.00_dp
1435 qs_control%xtb_control%kf = 1.50_dp
1436 CASE (1)
1437 qs_control%xtb_control%kg = 2.00_dp
1438 qs_control%xtb_control%kf = 1.50_dp
1439 CASE (2)
1440 cpabort("gfn2-xtb tbd")
1441 CASE DEFAULT
1442 cpabort("GFN type")
1443 END SELECT
1444 END IF
1445 CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1446 qs_control%xtb_control%kcns = scal(1)
1447 qs_control%xtb_control%kcnp = scal(2)
1448 qs_control%xtb_control%kcnd = scal(3)
1449 !
1450 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1451 IF (explicit) THEN
1452 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1453 SELECT CASE (qs_control%xtb_control%gfn_type)
1454 CASE (0)
1455 qs_control%xtb_control%ksen = scal(1)
1456 qs_control%xtb_control%kpen = scal(2)
1457 qs_control%xtb_control%kden = scal(3)
1458 CASE (1)
1459 qs_control%xtb_control%ken = scal(1)
1460 CASE (2)
1461 cpabort("gfn2-xtb tbd")
1462 CASE DEFAULT
1463 cpabort("GFN type")
1464 END SELECT
1465 ELSE
1466 SELECT CASE (qs_control%xtb_control%gfn_type)
1467 CASE (0)
1468 qs_control%xtb_control%ksen = 0.006_dp
1469 qs_control%xtb_control%kpen = -0.001_dp
1470 qs_control%xtb_control%kden = -0.002_dp
1471 CASE (1)
1472 qs_control%xtb_control%ken = -0.007_dp
1473 CASE (2)
1474 cpabort("gfn2-xtb tbd")
1475 CASE DEFAULT
1476 cpabort("GFN type")
1477 END SELECT
1478 END IF
1479 ! ben
1480 CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1481 qs_control%xtb_control%ben = scal(1)
1482 ! enscale (hidden parameter in repulsion
1483 CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1484 IF (explicit) THEN
1485 CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1486 r_val=qs_control%xtb_control%enscale)
1487 ELSE
1488 SELECT CASE (qs_control%xtb_control%gfn_type)
1489 CASE (0)
1490 qs_control%xtb_control%enscale = -0.09_dp
1491 CASE (1)
1492 qs_control%xtb_control%enscale = 0._dp
1493 CASE (2)
1494 cpabort("gfn2-xtb tbd")
1495 CASE DEFAULT
1496 cpabort("GFN type")
1497 END SELECT
1498 END IF
1499 ! XB
1500 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1501 l_val=qs_control%xtb_control%xb_interaction)
1502 CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1503 qs_control%xtb_control%kxr = scal(1)
1504 qs_control%xtb_control%kx2 = scal(2)
1505 ! NONBONDED interactions
1506 CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1507 l_val=qs_control%xtb_control%do_nonbonded)
1508 CALL section_vals_get(nonbonded_section, explicit=explicit)
1509 IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1510 CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1511 IF (explicit) THEN
1512 CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.true.)
1513 CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1514 END IF
1515 END IF !nonbonded
1516 CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1517 r_val=qs_control%xtb_control%eps_pair)
1518 ! SR Coulomb
1519 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1520 qs_control%xtb_control%coulomb_sr_cut = scal(1)
1521 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1522 qs_control%xtb_control%coulomb_sr_eps = scal(1)
1523 ! XB_radius
1524 CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1525 ! Kab
1526 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1527 ! Coulomb
1528 SELECT CASE (qs_control%xtb_control%gfn_type)
1529 CASE (0)
1530 qs_control%xtb_control%coulomb_interaction = .false.
1531 qs_control%xtb_control%coulomb_lr = .false.
1532 qs_control%xtb_control%tb3_interaction = .false.
1533 qs_control%xtb_control%check_atomic_charges = .false.
1534 CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1535 l_val=qs_control%xtb_control%var_dipole)
1536 CASE (1)
1537 ! For debugging purposes
1538 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1539 l_val=qs_control%xtb_control%coulomb_interaction)
1540 CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1541 l_val=qs_control%xtb_control%coulomb_lr)
1542 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1543 l_val=qs_control%xtb_control%tb3_interaction)
1544 ! Check for bad atomic charges
1545 CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1546 l_val=qs_control%xtb_control%check_atomic_charges)
1547 qs_control%xtb_control%var_dipole = .false.
1548 CASE (2)
1549 cpabort("gfn2-xtb tbd")
1550 CASE DEFAULT
1551 cpabort("GFN type")
1552 END SELECT
1553 qs_control%xtb_control%kab_nval = n_rep
1554 IF (n_rep > 0) THEN
1555 ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1556 ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1557 ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1558 DO j = 1, n_rep
1559 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1560 qs_control%xtb_control%kab_param(1, j) = clist(1)
1561 CALL get_ptable_info(clist(1), &
1562 ielement=qs_control%xtb_control%kab_types(1, j))
1563 qs_control%xtb_control%kab_param(2, j) = clist(2)
1564 CALL get_ptable_info(clist(2), &
1565 ielement=qs_control%xtb_control%kab_types(2, j))
1566 qs_control%xtb_control%kab_param(3, j) = clist(3)
1567 READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1568 END DO
1569 END IF
1570
1571 IF (qs_control%xtb_control%gfn_type == 0) THEN
1572 CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1573 qs_control%xtb_control%ksrb = scal(1)
1574 qs_control%xtb_control%esrb = scal(2)
1575 qs_control%xtb_control%gscal = scal(3)
1576 qs_control%xtb_control%c1srb = scal(4)
1577 qs_control%xtb_control%c2srb = scal(5)
1578 qs_control%xtb_control%shift = scal(6)
1579 END IF
1580
1581 CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1582 CALL uppercase(cval)
1583 SELECT CASE (trim(cval))
1584 CASE ("SELECT")
1585 qs_control%xtb_control%enshift_type = 0
1586 CASE ("MOLECULE")
1587 qs_control%xtb_control%enshift_type = 1
1588 CASE ("CRYSTAL")
1589 qs_control%xtb_control%enshift_type = 2
1590 CASE DEFAULT
1591 cpabort("Unknown value for EN_SHIFT_TYPE")
1592 END SELECT
1593
1594 ! EEQ solver params
1595 CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1596
1597 END IF
1598
1599 ! Optimize LRI basis set
1600 CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1601
1602 ! Use instead the tblite
1603 CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", &
1604 l_val=qs_control%xtb_control%do_tblite)
1605 CALL section_vals_val_get(xtb_tblite, "METHOD", &
1606 i_val=qs_control%xtb_control%tblite_method)
1607 IF (qs_control%xtb_control%do_tblite) THEN
1608 CALL cite_reference(caldeweyher2017)
1609 CALL cite_reference(caldeweyher2020)
1610 CALL cite_reference(asgeirsson2017)
1611 CALL cite_reference(grimme2017)
1612 CALL cite_reference(bannwarth2019)
1613 !Ewald sum included in tblite
1614 qs_control%xtb_control%do_ewald = .false.
1615 END IF
1616
1617 CALL timestop(handle)
1618 END SUBROUTINE read_qs_section
1619
1620! **************************************************************************************************
1621!> \brief Read TDDFPT-related input parameters.
1622!> \param t_control TDDFPT control parameters
1623!> \param t_section TDDFPT input section
1624!> \param qs_control Quickstep control parameters
1625! **************************************************************************************************
1626 SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
1627 TYPE(tddfpt2_control_type), POINTER :: t_control
1628 TYPE(section_vals_type), POINTER :: t_section
1629 TYPE(qs_control_type), POINTER :: qs_control
1630
1631 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_tddfpt2_control'
1632
1633 CHARACTER(LEN=default_string_length), &
1634 DIMENSION(:), POINTER :: tmpstringlist
1635 INTEGER :: handle, irep, isize, nrep
1636 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
1637 LOGICAL :: do_ewald, do_exchange, expl, explicit, &
1638 multigrid_set
1639 REAL(kind=dp) :: filter, fval, hfx
1640 TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
1641 soc_section, stda_section, xc_func, &
1642 xc_section
1643
1644 CALL timeset(routinen, handle)
1645
1646 CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
1647
1648 CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
1649 CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
1650 CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
1651 CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
1652 CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
1653 CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
1654 CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1655 CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
1656 CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
1657
1658 CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
1659 CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
1660 CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
1661
1662 CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
1663 CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
1664 CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
1665 CALL section_vals_val_get(t_section, "DO_SMEARING", l_val=t_control%do_smearing)
1666 CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
1667 CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
1668 CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
1669 CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
1670
1671 ! read automatically generated auxiliary basis for LRI
1672 CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
1673 DO irep = 1, nrep
1674 CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
1675 IF (SIZE(tmpstringlist) == 2) THEN
1676 CALL uppercase(tmpstringlist(2))
1677 SELECT CASE (tmpstringlist(2))
1678 CASE ("X")
1679 isize = -1
1680 CASE ("SMALL")
1681 isize = 0
1682 CASE ("MEDIUM")
1683 isize = 1
1684 CASE ("LARGE")
1685 isize = 2
1686 CASE ("HUGE")
1687 isize = 3
1688 CASE DEFAULT
1689 cpabort("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1690 END SELECT
1691 !
1692 SELECT CASE (tmpstringlist(1))
1693 CASE ("X")
1694 CASE ("P_LRI_AUX")
1695 t_control%auto_basis_p_lri_aux = isize
1696 CASE DEFAULT
1697 cpabort("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1698 END SELECT
1699 ELSE
1700 CALL cp_abort(__location__, &
1701 "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
1702 END IF
1703 END DO
1704
1705 IF (t_control%conv < 0) &
1706 t_control%conv = abs(t_control%conv)
1707
1708 ! DIPOLE_MOMENTS subsection
1709 dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
1710 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
1711 IF (explicit) THEN
1712 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
1713 ELSE
1714 t_control%dipole_form = 0
1715 END IF
1716 CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
1717 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
1718 IF (explicit) THEN
1719 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
1720 ELSE
1721 NULLIFY (t_control%dipole_ref_point)
1722 IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
1723 cpabort("User-defined reference point should be given explicitly")
1724 END IF
1725 END IF
1726
1727 !SOC subsection
1728 soc_section => section_vals_get_subs_vals(t_section, "SOC")
1729 CALL section_vals_get(soc_section, explicit=explicit)
1730 IF (explicit) THEN
1731 t_control%do_soc = .true.
1732 END IF
1733
1734 ! MGRID subsection
1735 mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
1736 CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
1737
1738 IF (t_control%mgrid_is_explicit) THEN
1739 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
1740 IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
1741
1742 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
1743 IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
1744
1745 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
1746 r_val=t_control%mgrid_progression_factor, explicit=explicit)
1747 IF (explicit) THEN
1748 IF (t_control%mgrid_progression_factor <= 1.0_dp) &
1749 CALL cp_abort(__location__, &
1750 "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
1751 ELSE
1752 t_control%mgrid_progression_factor = qs_control%progression_factor
1753 END IF
1754
1755 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
1756 IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
1757 IF (t_control%mgrid_commensurate_mgrids) THEN
1758 IF (explicit) THEN
1759 t_control%mgrid_progression_factor = 4.0_dp
1760 ELSE
1761 t_control%mgrid_progression_factor = qs_control%progression_factor
1762 END IF
1763 END IF
1764
1765 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
1766 IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
1767
1768 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
1769 IF (.NOT. explicit) multigrid_set = .false.
1770 IF (multigrid_set) THEN
1771 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
1772 ELSE
1773 NULLIFY (t_control%mgrid_e_cutoff)
1774 END IF
1775
1776 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
1777 IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
1778
1779 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
1780 l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
1781 IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
1782
1783 IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
1784 IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) &
1785 cpabort("Inconsistent values for number of multi-grids")
1786
1787 ! sort multi-grids in descending order according to their cutoff values
1788 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1789 ALLOCATE (inds(t_control%mgrid_ngrids))
1790 CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
1791 DEALLOCATE (inds)
1792 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1793 END IF
1794 END IF
1795
1796 ! expand XC subsection (if given explicitly)
1797 xc_section => section_vals_get_subs_vals(t_section, "XC")
1798 xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
1799 CALL section_vals_get(xc_func, explicit=explicit)
1800 IF (explicit) &
1801 CALL xc_functionals_expand(xc_func, xc_section)
1802
1803 ! sTDA subsection
1804 stda_section => section_vals_get_subs_vals(t_section, "STDA")
1805 IF (t_control%kernel == tddfpt_kernel_stda) THEN
1806 t_control%stda_control%hfx_fraction = 0.0_dp
1807 t_control%stda_control%do_exchange = .true.
1808 t_control%stda_control%eps_td_filter = 1.e-10_dp
1809 t_control%stda_control%mn_alpha = -99.0_dp
1810 t_control%stda_control%mn_beta = -99.0_dp
1811 ! set default for Ewald method (on/off) dependent on periodicity
1812 SELECT CASE (qs_control%periodicity)
1813 CASE (0)
1814 t_control%stda_control%do_ewald = .false.
1815 CASE (1)
1816 t_control%stda_control%do_ewald = .true.
1817 CASE (2)
1818 t_control%stda_control%do_ewald = .true.
1819 CASE (3)
1820 t_control%stda_control%do_ewald = .true.
1821 CASE DEFAULT
1822 cpabort("Illegal value for periodiciy")
1823 END SELECT
1824 CALL section_vals_get(stda_section, explicit=explicit)
1825 IF (explicit) THEN
1826 CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
1827 IF (expl) t_control%stda_control%hfx_fraction = hfx
1828 CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
1829 IF (expl) t_control%stda_control%eps_td_filter = filter
1830 CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
1831 IF (expl) t_control%stda_control%do_ewald = do_ewald
1832 CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
1833 IF (expl) t_control%stda_control%do_exchange = do_exchange
1834 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
1835 t_control%stda_control%mn_alpha = fval
1836 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
1837 t_control%stda_control%mn_beta = fval
1838 END IF
1839 CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
1840 t_control%stda_control%coulomb_sr_cut = fval
1841 CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
1842 t_control%stda_control%coulomb_sr_eps = fval
1843 END IF
1844
1845 CALL timestop(handle)
1846 END SUBROUTINE read_tddfpt2_control
1847
1848! **************************************************************************************************
1849!> \brief Write the DFT control parameters to the output unit.
1850!> \param dft_control ...
1851!> \param dft_section ...
1852! **************************************************************************************************
1853 SUBROUTINE write_dft_control(dft_control, dft_section)
1854 TYPE(dft_control_type), POINTER :: dft_control
1855 TYPE(section_vals_type), POINTER :: dft_section
1856
1857 CHARACTER(len=*), PARAMETER :: routinen = 'write_dft_control'
1858
1859 CHARACTER(LEN=20) :: tmpstr
1860 INTEGER :: handle, i, i_rep, n_rep, output_unit
1861 REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
1862 gradient_cut, tau_cut
1863 TYPE(cp_logger_type), POINTER :: logger
1864 TYPE(enumeration_type), POINTER :: enum
1865 TYPE(keyword_type), POINTER :: keyword
1866 TYPE(section_type), POINTER :: section
1867 TYPE(section_vals_type), POINTER :: xc_section
1868
1869 IF (dft_control%qs_control%semi_empirical) RETURN
1870 IF (dft_control%qs_control%dftb) RETURN
1871 IF (dft_control%qs_control%xtb) THEN
1872 CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
1873 RETURN
1874 END IF
1875 CALL timeset(routinen, handle)
1876
1877 NULLIFY (logger)
1878 logger => cp_get_default_logger()
1879
1880 output_unit = cp_print_key_unit_nr(logger, dft_section, &
1881 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1882
1883 IF (output_unit > 0) THEN
1884
1885 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1886
1887 IF (dft_control%uks) THEN
1888 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1889 "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
1890 ELSE IF (dft_control%roks) THEN
1891 WRITE (unit=output_unit, fmt="(/,T2,A,T77,A)") &
1892 "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
1893 ELSE
1894 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1895 "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
1896 END IF
1897
1898 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1899 "DFT| Multiplicity", dft_control%multiplicity
1900 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1901 "DFT| Number of spin states", dft_control%nspins
1902
1903 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1904 "DFT| Charge", dft_control%charge
1905
1906 IF (dft_control%sic_method_id .NE. sic_none) CALL cite_reference(vandevondele2005b)
1907 SELECT CASE (dft_control%sic_method_id)
1908 CASE (sic_none)
1909 tmpstr = "NO"
1910 CASE (sic_mauri_spz)
1911 tmpstr = "SPZ/MAURI SIC"
1912 CASE (sic_mauri_us)
1913 tmpstr = "US/MAURI SIC"
1914 CASE (sic_ad)
1915 tmpstr = "AD SIC"
1916 CASE (sic_eo)
1917 tmpstr = "Explicit Orbital SIC"
1918 CASE DEFAULT
1919 ! fix throughout the cp2k for this option
1920 cpabort("SIC option unknown")
1921 END SELECT
1922
1923 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
1924 "DFT| Self-interaction correction (SIC)", adjustr(trim(tmpstr))
1925
1926 IF (dft_control%sic_method_id /= sic_none) THEN
1927 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1928 "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
1929 "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
1930 END IF
1931
1932 IF (dft_control%sic_method_id == sic_eo) THEN
1933 IF (dft_control%sic_list_id == sic_list_all) THEN
1934 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1935 "DFT| SIC orbitals", "ALL"
1936 END IF
1937 IF (dft_control%sic_list_id == sic_list_unpaired) THEN
1938 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1939 "DFT| SIC orbitals", "UNPAIRED"
1940 END IF
1941 END IF
1942
1943 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
1944 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
1945 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
1946 CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
1947
1948 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1949 "DFT| Cutoffs: density ", density_cut, &
1950 "DFT| gradient", gradient_cut, &
1951 "DFT| tau ", tau_cut, &
1952 "DFT| cutoff_smoothing_range", density_smooth_cut_range
1953 CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
1954 c_val=tmpstr)
1955 WRITE (output_unit, '( A, T61, A )') &
1956 " DFT| XC density smoothing ", adjustr(tmpstr)
1957 CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
1958 c_val=tmpstr)
1959 WRITE (output_unit, '( A, T61, A )') &
1960 " DFT| XC derivatives ", adjustr(tmpstr)
1961 IF (dft_control%dft_plus_u) THEN
1962 NULLIFY (enum, keyword, section)
1963 CALL create_dft_section(section)
1964 keyword => section_get_keyword(section, "PLUS_U_METHOD")
1965 CALL keyword_get(keyword, enum=enum)
1966 WRITE (unit=output_unit, fmt="(/,T2,A,T41,A40)") &
1967 "DFT+U| Method", adjustr(trim(enum_i2c(enum, dft_control%plus_u_method_id)))
1968 WRITE (unit=output_unit, fmt="(T2,A)") &
1969 "DFT+U| Check atomic kind information for details"
1970 CALL section_release(section)
1971 END IF
1972
1973 WRITE (unit=output_unit, fmt="(A)") ""
1974 CALL xc_write(output_unit, xc_section, dft_control%lsd)
1975
1976 IF (dft_control%apply_period_efield) THEN
1977 WRITE (unit=output_unit, fmt="(A)") ""
1978 IF (dft_control%period_efield%displacement_field) THEN
1979 WRITE (unit=output_unit, fmt="(T2,A)") &
1980 "PERIODIC_EFIELD| Use displacement field formulation"
1981 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
1982 "PERIODIC_EFIELD| Displacement field filter: x", &
1983 dft_control%period_efield%d_filter(1), &
1984 "PERIODIC_EFIELD| y", &
1985 dft_control%period_efield%d_filter(2), &
1986 "PERIODIC_EFIELD| z", &
1987 dft_control%period_efield%d_filter(3)
1988 END IF
1989 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
1990 "PERIODIC_EFIELD| Polarisation vector: x", &
1991 dft_control%period_efield%polarisation(1), &
1992 "PERIODIC_EFIELD| y", &
1993 dft_control%period_efield%polarisation(2), &
1994 "PERIODIC_EFIELD| z", &
1995 dft_control%period_efield%polarisation(3)
1996
1997 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
1998 "PERIODIC_EFIELD| Start Frame:", &
1999 dft_control%period_efield%start_frame, &
2000 "PERIODIC_EFIELD| End Frame:", &
2001 dft_control%period_efield%end_frame
2002
2003 IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
2004 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2005 "PERIODIC_EFIELD| Number of Intensities:", &
2006 SIZE(dft_control%period_efield%strength_list)
2007 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2008 "PERIODIC_EFIELD| Intensity List [a.u.] ", &
2009 1, dft_control%period_efield%strength_list(1)
2010 DO i = 2, SIZE(dft_control%period_efield%strength_list)
2011 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2012 "PERIODIC_EFIELD| ", &
2013 i, dft_control%period_efield%strength_list(i)
2014 END DO
2015 ELSE
2016 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2017 "PERIODIC_EFIELD| Intensity [a.u.]:", &
2018 dft_control%period_efield%strength
2019 END IF
2020
2021 IF (sqrt(dot_product(dft_control%period_efield%polarisation, &
2022 dft_control%period_efield%polarisation)) < epsilon(0.0_dp)) THEN
2023 cpabort("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
2024 END IF
2025 END IF
2026
2027 IF (dft_control%do_sccs) THEN
2028 WRITE (unit=output_unit, fmt="(/,T2,A)") &
2029 "SCCS| Self-consistent continuum solvation model"
2030 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2031 "SCCS| Relative permittivity of the solvent (medium)", &
2032 dft_control%sccs_control%epsilon_solvent, &
2033 "SCCS| Absolute permittivity [a.u.]", &
2034 dft_control%sccs_control%epsilon_solvent/fourpi
2035 SELECT CASE (dft_control%sccs_control%method_id)
2036 CASE (sccs_andreussi)
2037 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2038 "SCCS| Dielectric function proposed by Andreussi et al.", &
2039 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2040 "SCCS| rho_min", dft_control%sccs_control%rho_min
2041 CASE (sccs_fattebert_gygi)
2042 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2043 "SCCS| Dielectric function proposed by Fattebert and Gygi", &
2044 "SCCS| beta", dft_control%sccs_control%beta, &
2045 "SCCS| rho_zero", dft_control%sccs_control%rho_zero
2046 CASE DEFAULT
2047 cpabort("Invalid SCCS model specified. Please, check your input!")
2048 END SELECT
2049 SELECT CASE (dft_control%sccs_control%derivative_method)
2050 CASE (sccs_derivative_fft)
2051 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2052 "SCCS| Numerical derivative calculation", &
2053 adjustr("FFT")
2054 CASE (sccs_derivative_cd3)
2055 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2056 "SCCS| Numerical derivative calculation", &
2057 adjustr("3-point stencil central differences")
2058 CASE (sccs_derivative_cd5)
2059 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2060 "SCCS| Numerical derivative calculation", &
2061 adjustr("5-point stencil central differences")
2062 CASE (sccs_derivative_cd7)
2063 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2064 "SCCS| Numerical derivative calculation", &
2065 adjustr("7-point stencil central differences")
2066 CASE DEFAULT
2067 CALL cp_abort(__location__, &
2068 "Invalid derivative method specified for SCCS model. "// &
2069 "Please, check your input!")
2070 END SELECT
2071 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2072 "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
2073 cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
2074 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2075 "SCCS| Dispersion parameter beta [GPa]", &
2076 cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2077 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2078 "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2079 cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2080 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2081 "SCCS| Mixing parameter applied during the iteration cycle", &
2082 dft_control%sccs_control%mixing
2083 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2084 "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2085 dft_control%sccs_control%eps_sccs
2086 WRITE (unit=output_unit, fmt="(T2,A,T61,I20)") &
2087 "SCCS| Maximum number of iteration steps", &
2088 dft_control%sccs_control%max_iter
2089 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2090 "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2091 dft_control%sccs_control%eps_scf
2092 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2093 "SCCS| Numerical increment for the cavity surface calculation", &
2094 dft_control%sccs_control%delta_rho
2095 END IF
2096
2097 WRITE (unit=output_unit, fmt="(A)") ""
2098
2099 END IF
2100
2101 IF (dft_control%hairy_probes .EQV. .true.) THEN
2102 n_rep = SIZE(dft_control%probe)
2103 IF (output_unit > 0) THEN
2104 DO i_rep = 1, n_rep
2105 WRITE (unit=output_unit, fmt="(T2,A,I5)") &
2106 "HP | hair probe set", i_rep
2107 WRITE (unit=output_unit, fmt="(T2,A,T61,*(I5))") &
2108 "HP| atom indexes", &
2109 (dft_control%probe(i_rep)%atom_ids(i), i=1, dft_control%probe(i_rep)%natoms)
2110 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2111 "HP| potential", dft_control%probe(i_rep)%mu
2112 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.2)") &
2113 "HP| temperature", dft_control%probe(i_rep)%T
2114 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2115 "HP| eps_hp", dft_control%probe(i_rep)%eps_hp
2116 END DO
2117 END IF
2118 END IF
2119
2120 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2121 "PRINT%DFT_CONTROL_PARAMETERS")
2122
2123 CALL timestop(handle)
2124
2125 END SUBROUTINE write_dft_control
2126
2127! **************************************************************************************************
2128!> \brief Write the ADMM control parameters to the output unit.
2129!> \param admm_control ...
2130!> \param dft_section ...
2131! **************************************************************************************************
2132 SUBROUTINE write_admm_control(admm_control, dft_section)
2133 TYPE(admm_control_type), POINTER :: admm_control
2134 TYPE(section_vals_type), POINTER :: dft_section
2135
2136 INTEGER :: iounit
2137 TYPE(cp_logger_type), POINTER :: logger
2138
2139 NULLIFY (logger)
2140 logger => cp_get_default_logger()
2141
2142 iounit = cp_print_key_unit_nr(logger, dft_section, &
2143 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2144
2145 IF (iounit > 0) THEN
2146
2147 SELECT CASE (admm_control%admm_type)
2148 CASE (no_admm_type)
2149 WRITE (unit=iounit, fmt="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2150 CASE (admm1_type)
2151 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2152 CASE (admm2_type)
2153 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2154 CASE (admms_type)
2155 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2156 CASE (admmp_type)
2157 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2158 CASE (admmq_type)
2159 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2160 CASE DEFAULT
2161 cpabort("admm_type")
2162 END SELECT
2163
2164 SELECT CASE (admm_control%purification_method)
2165 CASE (do_admm_purify_none)
2166 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2167 CASE (do_admm_purify_cauchy)
2168 WRITE (unit=iounit, fmt="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2169 CASE (do_admm_purify_cauchy_subspace)
2170 WRITE (unit=iounit, fmt="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2171 CASE (do_admm_purify_mo_diag)
2172 WRITE (unit=iounit, fmt="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2173 CASE (do_admm_purify_mo_no_diag)
2174 WRITE (unit=iounit, fmt="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2175 CASE (do_admm_purify_mcweeny)
2176 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2177 CASE (do_admm_purify_none_dm)
2178 WRITE (unit=iounit, fmt="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2179 CASE DEFAULT
2180 cpabort("admm_purification_method")
2181 END SELECT
2182
2183 SELECT CASE (admm_control%method)
2184 CASE (do_admm_basis_projection)
2185 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2186 CASE (do_admm_blocking_purify_full)
2187 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2188 CASE (do_admm_blocked_projection)
2189 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection"
2190 CASE (do_admm_charge_constrained_projection)
2191 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection with charge constrain"
2192 CASE DEFAULT
2193 cpabort("admm method")
2194 END SELECT
2195
2196 SELECT CASE (admm_control%scaling_model)
2197 CASE (do_admm_exch_scaling_none)
2198 CASE (do_admm_exch_scaling_merlot)
2199 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2200 CASE DEFAULT
2201 cpabort("admm scaling_model")
2202 END SELECT
2203
2204 WRITE (unit=iounit, fmt="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2205
2206 SELECT CASE (admm_control%aux_exch_func)
2207 CASE (do_admm_aux_exch_func_none)
2208 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| No exchange functional correction term used"
2209 CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2210 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2211 CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2212 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2213 CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2214 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2215 CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2216 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2217 CASE (do_admm_aux_exch_func_sx_libxc)
2218 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2219 CASE DEFAULT
2220 cpabort("admm aux_exch_func")
2221 END SELECT
2222
2223 WRITE (unit=iounit, fmt="(A)") ""
2224
2225 END IF
2226
2227 CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2228 "PRINT%DFT_CONTROL_PARAMETERS")
2229 END SUBROUTINE write_admm_control
2230
2231! **************************************************************************************************
2232!> \brief Write the xTB control parameters to the output unit.
2233!> \param xtb_control ...
2234!> \param dft_section ...
2235! **************************************************************************************************
2236 SUBROUTINE write_xtb_control(xtb_control, dft_section)
2237 TYPE(xtb_control_type), POINTER :: xtb_control
2238 TYPE(section_vals_type), POINTER :: dft_section
2239
2240 CHARACTER(len=*), PARAMETER :: routinen = 'write_xtb_control'
2241
2242 INTEGER :: handle, output_unit
2243 TYPE(cp_logger_type), POINTER :: logger
2244
2245 CALL timeset(routinen, handle)
2246 NULLIFY (logger)
2247 logger => cp_get_default_logger()
2248
2249 output_unit = cp_print_key_unit_nr(logger, dft_section, &
2250 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2251
2252 IF (output_unit > 0) THEN
2253
2254 WRITE (unit=output_unit, fmt="(/,T2,A,T31,A50)") &
2255 "xTB| Parameter file", adjustr(trim(xtb_control%parameter_file_name))
2256 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2257 "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2258 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2259 "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2260 WRITE (unit=output_unit, fmt="(T2,A,T71,E10.4)") &
2261 "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2262 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.6)") &
2263 "xTB| Repulsive enhancement factor", xtb_control%enscale
2264 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2265 "xTB| Halogen interaction potential", xtb_control%xb_interaction
2266 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2267 "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2268 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2269 "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2270 SELECT CASE (xtb_control%vdw_type)
2271 CASE (xtb_vdw_type_none)
2272 WRITE (unit=output_unit, fmt="(T2,A)") "xTB| No vdW potential selected"
2273 CASE (xtb_vdw_type_d3)
2274 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2275 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2276 "xTB| D3 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2277 CASE (xtb_vdw_type_d4)
2278 WRITE (unit=output_unit, fmt="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2279 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2280 "xTB| D4 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2281 CASE DEFAULT
2282 cpabort("vdw type")
2283 END SELECT
2284 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2285 "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2286 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2287 "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2288 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2289 "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2290 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2291 "xTB| Repulsion potential exponent", xtb_control%kf
2292 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2293 "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2294 xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2295 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2296 "xTB| Electronegativity scaling", xtb_control%ken
2297 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2298 "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2299 WRITE (unit=output_unit, fmt="(/)")
2300
2301 END IF
2302
2303 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2304 "PRINT%DFT_CONTROL_PARAMETERS")
2305
2306 CALL timestop(handle)
2307
2308 END SUBROUTINE write_xtb_control
2309
2310! **************************************************************************************************
2311!> \brief Purpose: Write the QS control parameters to the output unit.
2312!> \param qs_control ...
2313!> \param dft_section ...
2314! **************************************************************************************************
2315 SUBROUTINE write_qs_control(qs_control, dft_section)
2316 TYPE(qs_control_type), INTENT(IN) :: qs_control
2317 TYPE(section_vals_type), POINTER :: dft_section
2318
2319 CHARACTER(len=*), PARAMETER :: routinen = 'write_qs_control'
2320
2321 CHARACTER(len=20) :: method, quadrature
2322 INTEGER :: handle, i, igrid_level, ngrid_level, &
2323 output_unit
2324 TYPE(cp_logger_type), POINTER :: logger
2325 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2326 TYPE(enumeration_type), POINTER :: enum
2327 TYPE(keyword_type), POINTER :: keyword
2328 TYPE(section_type), POINTER :: qs_section
2329 TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2330
2331 IF (qs_control%semi_empirical) RETURN
2332 IF (qs_control%dftb) RETURN
2333 IF (qs_control%xtb) RETURN
2334 CALL timeset(routinen, handle)
2335 NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2336 logger => cp_get_default_logger()
2337 print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
2338 qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
2339 CALL section_vals_get(qs_section_vals, section=qs_section)
2340
2341 NULLIFY (enum, keyword)
2342 keyword => section_get_keyword(qs_section, "METHOD")
2343 CALL keyword_get(keyword, enum=enum)
2344 method = enum_i2c(enum, qs_control%method_id)
2345
2346 NULLIFY (enum, keyword)
2347 keyword => section_get_keyword(qs_section, "QUADRATURE")
2348 CALL keyword_get(keyword, enum=enum)
2349 quadrature = enum_i2c(enum, qs_control%gapw_control%quadrature)
2350
2351 output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2352 "DFT_CONTROL_PARAMETERS", extension=".Log")
2353 IF (output_unit > 0) THEN
2354 ngrid_level = SIZE(qs_control%e_cutoff)
2355 WRITE (unit=output_unit, fmt="(/,T2,A,T61,A20)") &
2356 "QS| Method:", adjustr(method)
2357 IF (qs_control%pw_grid_opt%spherical) THEN
2358 WRITE (unit=output_unit, fmt="(T2,A,T61,A)") &
2359 "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2360 ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2361 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2362 "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2363 ELSE
2364 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2365 "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2366 END IF
2367 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2368 "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2369 IF (ngrid_level == 1) THEN
2370 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2371 "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2372 ELSE
2373 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2374 "QS| Density cutoff [a.u.]:", qs_control%cutoff
2375 IF (qs_control%commensurate_mgrids) &
2376 WRITE (unit=output_unit, fmt="(T2,A)") "QS| Using commensurate multigrids"
2377 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2378 "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2379 WRITE (unit=output_unit, fmt="(T2,A,I3,A,T71,F10.1)") &
2380 ("QS| ", igrid_level, ") grid level", &
2381 qs_control%e_cutoff(igrid_level), &
2382 igrid_level=2, SIZE(qs_control%e_cutoff))
2383 END IF
2384 IF (qs_control%pao) THEN
2385 WRITE (unit=output_unit, fmt="(T2,A)") "QS| PAO active"
2386 END IF
2387 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2388 "QS| Grid level progression factor:", qs_control%progression_factor
2389 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2390 "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
2391 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2392 "QS| Interaction thresholds: eps_pgf_orb:", &
2393 qs_control%eps_pgf_orb, &
2394 "QS| eps_filter_matrix:", &
2395 qs_control%eps_filter_matrix, &
2396 "QS| eps_core_charge:", &
2397 qs_control%eps_core_charge, &
2398 "QS| eps_rho_gspace:", &
2399 qs_control%eps_rho_gspace, &
2400 "QS| eps_rho_rspace:", &
2401 qs_control%eps_rho_rspace, &
2402 "QS| eps_gvg_rspace:", &
2403 qs_control%eps_gvg_rspace, &
2404 "QS| eps_ppl:", &
2405 qs_control%eps_ppl, &
2406 "QS| eps_ppnl:", &
2407 qs_control%eps_ppnl
2408 IF (qs_control%gapw) THEN
2409 SELECT CASE (qs_control%gapw_control%basis_1c)
2410 CASE (gapw_1c_orb)
2411 WRITE (unit=output_unit, fmt="(T2,A)") &
2412 "QS| GAPW| One center basis from orbital basis primitives"
2413 CASE (gapw_1c_small)
2414 WRITE (unit=output_unit, fmt="(T2,A)") &
2415 "QS| GAPW| One center basis extended with primitives (small:s)"
2416 CASE (gapw_1c_medium)
2417 WRITE (unit=output_unit, fmt="(T2,A)") &
2418 "QS| GAPW| One center basis extended with primitives (medium:sp)"
2419 CASE (gapw_1c_large)
2420 WRITE (unit=output_unit, fmt="(T2,A)") &
2421 "QS| GAPW| One center basis extended with primitives (large:spd)"
2422 CASE (gapw_1c_very_large)
2423 WRITE (unit=output_unit, fmt="(T2,A)") &
2424 "QS| GAPW| One center basis extended with primitives (very large:spdf)"
2425 CASE DEFAULT
2426 cpabort("basis_1c incorrect")
2427 END SELECT
2428 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2429 "QS| GAPW| eps_fit:", &
2430 qs_control%gapw_control%eps_fit, &
2431 "QS| GAPW| eps_iso:", &
2432 qs_control%gapw_control%eps_iso, &
2433 "QS| GAPW| eps_svd:", &
2434 qs_control%gapw_control%eps_svd, &
2435 "QS| GAPW| eps_cpc:", &
2436 qs_control%gapw_control%eps_cpc
2437 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2438 "QS| GAPW| atom-r-grid: quadrature:", &
2439 adjustr(quadrature)
2440 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2441 "QS| GAPW| atom-s-grid: max l :", &
2442 qs_control%gapw_control%lmax_sphere, &
2443 "QS| GAPW| max_l_rho0 :", &
2444 qs_control%gapw_control%lmax_rho0
2445 IF (qs_control%gapw_control%non_paw_atoms) THEN
2446 WRITE (unit=output_unit, fmt="(T2,A)") &
2447 "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
2448 END IF
2449 IF (qs_control%gapw_control%nopaw_as_gpw) THEN
2450 WRITE (unit=output_unit, fmt="(T2,A)") &
2451 "QS| GAPW| The NOT PAW atoms are treated fully GPW"
2452 END IF
2453 END IF
2454 IF (qs_control%gapw_xc) THEN
2455 SELECT CASE (qs_control%gapw_control%basis_1c)
2456 CASE (gapw_1c_orb)
2457 WRITE (unit=output_unit, fmt="(T2,A)") &
2458 "QS| GAPW_XC| One center basis from orbital basis primitives"
2459 CASE (gapw_1c_small)
2460 WRITE (unit=output_unit, fmt="(T2,A)") &
2461 "QS| GAPW_XC| One center basis extended with primitives (small:s)"
2462 CASE (gapw_1c_medium)
2463 WRITE (unit=output_unit, fmt="(T2,A)") &
2464 "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
2465 CASE (gapw_1c_large)
2466 WRITE (unit=output_unit, fmt="(T2,A)") &
2467 "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
2468 CASE (gapw_1c_very_large)
2469 WRITE (unit=output_unit, fmt="(T2,A)") &
2470 "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
2471 CASE DEFAULT
2472 cpabort("basis_1c incorrect")
2473 END SELECT
2474 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2475 "QS| GAPW_XC| eps_fit:", &
2476 qs_control%gapw_control%eps_fit, &
2477 "QS| GAPW_XC| eps_iso:", &
2478 qs_control%gapw_control%eps_iso, &
2479 "QS| GAPW_XC| eps_svd:", &
2480 qs_control%gapw_control%eps_svd
2481 WRITE (unit=output_unit, fmt="(T2,A,T55,A30)") &
2482 "QS| GAPW_XC|atom-r-grid: quadrature:", &
2483 enum_i2c(enum, qs_control%gapw_control%quadrature)
2484 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2485 "QS| GAPW_XC| atom-s-grid: max l :", &
2486 qs_control%gapw_control%lmax_sphere
2487 END IF
2488 IF (qs_control%mulliken_restraint) THEN
2489 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2490 "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
2491 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2492 "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
2493 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2494 "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
2495 WRITE (unit=output_unit, fmt="(5I8)") qs_control%mulliken_restraint_control%atoms
2496 END IF
2497 IF (qs_control%ddapc_restraint) THEN
2498 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2499 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2500 IF (SIZE(qs_control%ddapc_restraint_control) .GT. 1) &
2501 WRITE (unit=output_unit, fmt="(T2,A,T3,I8)") &
2502 "QS| parameters for DDAPC restraint number", i
2503 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2504 "QS| ddapc restraint target", ddapc_restraint_control%target
2505 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2506 "QS| ddapc restraint strength", ddapc_restraint_control%strength
2507 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2508 "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
2509 WRITE (unit=output_unit, fmt="(5I8)") ddapc_restraint_control%atoms
2510 WRITE (unit=output_unit, fmt="(T2,A)") "Coefficients:"
2511 WRITE (unit=output_unit, fmt="(5F6.2)") ddapc_restraint_control%coeff
2512 SELECT CASE (ddapc_restraint_control%functional_form)
2513 CASE (do_ddapc_restraint)
2514 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2515 "QS| ddapc restraint functional form :", "RESTRAINT"
2516 CASE (do_ddapc_constraint)
2517 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2518 "QS| ddapc restraint functional form :", "CONSTRAINT"
2519 CASE DEFAULT
2520 cpabort("Unknown ddapc restraint")
2521 END SELECT
2522 END DO
2523 END IF
2524 IF (qs_control%s2_restraint) THEN
2525 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2526 "QS| s2 restraint target", qs_control%s2_restraint_control%target
2527 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2528 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
2529 SELECT CASE (qs_control%s2_restraint_control%functional_form)
2530 CASE (do_s2_restraint)
2531 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2532 "QS| s2 restraint functional form :", "RESTRAINT"
2533 cpabort("Not yet implemented")
2534 CASE (do_s2_constraint)
2535 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2536 "QS| s2 restraint functional form :", "CONSTRAINT"
2537 CASE DEFAULT
2538 cpabort("Unknown ddapc restraint")
2539 END SELECT
2540 END IF
2541 END IF
2542 CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
2543 "DFT_CONTROL_PARAMETERS")
2544
2545 CALL timestop(handle)
2546
2547 END SUBROUTINE write_qs_control
2548
2549! **************************************************************************************************
2550!> \brief reads the input parameters needed for ddapc.
2551!> \param qs_control ...
2552!> \param qs_section ...
2553!> \param ddapc_restraint_section ...
2554!> \author fschiff
2555!> \note
2556!> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
2557!> if(qs_section is present the DFT part is read, if ddapc_restraint_section
2558!> is present ET_COUPLING is read. Avoid having both!!!
2559! **************************************************************************************************
2560 SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
2561
2562 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
2563 TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
2564
2565 INTEGER :: i, j, jj, k, n_rep
2566 INTEGER, DIMENSION(:), POINTER :: tmplist
2567 REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
2568 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2569 TYPE(section_vals_type), POINTER :: ddapc_section
2570
2571 IF (PRESENT(ddapc_restraint_section)) THEN
2572 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
2573 IF (SIZE(qs_control%ddapc_restraint_control) .GE. 2) &
2574 cpabort("ET_COUPLING cannot be used in combination with a normal restraint")
2575 ELSE
2576 ddapc_section => ddapc_restraint_section
2577 ALLOCATE (qs_control%ddapc_restraint_control(1))
2578 END IF
2579 END IF
2580
2581 IF (PRESENT(qs_section)) THEN
2582 NULLIFY (ddapc_section)
2583 ddapc_section => section_vals_get_subs_vals(qs_section, &
2584 "DDAPC_RESTRAINT")
2585 END IF
2586
2587 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2588
2589 CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
2590 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2591
2592 CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
2593 r_val=ddapc_restraint_control%strength)
2594 CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
2595 r_val=ddapc_restraint_control%target)
2596 CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
2597 i_val=ddapc_restraint_control%functional_form)
2598 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2599 n_rep_val=n_rep)
2600 CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
2601 i_val=ddapc_restraint_control%density_type)
2602
2603 jj = 0
2604 DO k = 1, n_rep
2605 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2606 i_rep_val=k, i_vals=tmplist)
2607 DO j = 1, SIZE(tmplist)
2608 jj = jj + 1
2609 END DO
2610 END DO
2611 IF (jj < 1) cpabort("Need at least 1 atom to use ddapc constraints")
2612 ddapc_restraint_control%natoms = jj
2613 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
2614 DEALLOCATE (ddapc_restraint_control%atoms)
2615 ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
2616 jj = 0
2617 DO k = 1, n_rep
2618 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2619 i_rep_val=k, i_vals=tmplist)
2620 DO j = 1, SIZE(tmplist)
2621 jj = jj + 1
2622 ddapc_restraint_control%atoms(jj) = tmplist(j)
2623 END DO
2624 END DO
2625
2626 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
2627 DEALLOCATE (ddapc_restraint_control%coeff)
2628 ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
2629 ddapc_restraint_control%coeff = 1.0_dp
2630
2631 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2632 n_rep_val=n_rep)
2633 jj = 0
2634 DO k = 1, n_rep
2635 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2636 i_rep_val=k, r_vals=rtmplist)
2637 DO j = 1, SIZE(rtmplist)
2638 jj = jj + 1
2639 IF (jj > ddapc_restraint_control%natoms) &
2640 cpabort("Need the same number of coeff as there are atoms ")
2641 ddapc_restraint_control%coeff(jj) = rtmplist(j)
2642 END DO
2643 END DO
2644 IF (jj < ddapc_restraint_control%natoms .AND. jj .NE. 0) &
2645 cpabort("Need no or the same number of coeff as there are atoms.")
2646 END DO
2647 k = 0
2648 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2649 IF (qs_control%ddapc_restraint_control(i)%functional_form == &
2650 do_ddapc_constraint) k = k + 1
2651 END DO
2652 IF (k == 2) CALL cp_abort(__location__, &
2653 "Only a single constraint possible yet, try to use restraints instead ")
2654
2655 END SUBROUTINE read_ddapc_section
2656
2657! **************************************************************************************************
2658!> \brief ...
2659!> \param dft_control ...
2660!> \param efield_section ...
2661! **************************************************************************************************
2662 SUBROUTINE read_efield_sections(dft_control, efield_section)
2663 TYPE(dft_control_type), POINTER :: dft_control
2664 TYPE(section_vals_type), POINTER :: efield_section
2665
2666 CHARACTER(len=default_path_length) :: file_name
2667 INTEGER :: i, io, j, n, unit_nr
2668 REAL(kind=dp), DIMENSION(:), POINTER :: tmp_vals
2669 TYPE(efield_type), POINTER :: efield
2670 TYPE(section_vals_type), POINTER :: tmp_section
2671
2672 DO i = 1, SIZE(dft_control%efield_fields)
2673 NULLIFY (dft_control%efield_fields(i)%efield)
2674 ALLOCATE (dft_control%efield_fields(i)%efield)
2675 efield => dft_control%efield_fields(i)%efield
2676 NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
2677 CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
2678 r_val=efield%strength)
2679
2680 CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
2681 r_vals=tmp_vals)
2682 ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
2683 efield%polarisation = tmp_vals
2684 CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
2685 r_val=efield%phase_offset)
2686 CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
2687 i_val=efield%envelop_id)
2688 CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
2689 r_val=efield%wavelength)
2690 CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
2691 r_vals=tmp_vals)
2692 efield%vec_pot_initial = tmp_vals
2693
2694 IF (efield%envelop_id == constant_env) THEN
2695 ALLOCATE (efield%envelop_i_vars(2))
2696 tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
2697 CALL section_vals_val_get(tmp_section, "START_STEP", &
2698 i_val=efield%envelop_i_vars(1))
2699 CALL section_vals_val_get(tmp_section, "END_STEP", &
2700 i_val=efield%envelop_i_vars(2))
2701 ELSE IF (efield%envelop_id == gaussian_env) THEN
2702 ALLOCATE (efield%envelop_r_vars(2))
2703 tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
2704 CALL section_vals_val_get(tmp_section, "T0", &
2705 r_val=efield%envelop_r_vars(1))
2706 CALL section_vals_val_get(tmp_section, "SIGMA", &
2707 r_val=efield%envelop_r_vars(2))
2708 ELSE IF (efield%envelop_id == ramp_env) THEN
2709 ALLOCATE (efield%envelop_i_vars(4))
2710 tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
2711 CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
2712 i_val=efield%envelop_i_vars(1))
2713 CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
2714 i_val=efield%envelop_i_vars(2))
2715 CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
2716 i_val=efield%envelop_i_vars(3))
2717 CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
2718 i_val=efield%envelop_i_vars(4))
2719 ELSE IF (efield%envelop_id == custom_env) THEN
2720 tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
2721 CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
2722 CALL open_file(file_name=trim(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
2723 !Determine the number of lines in file
2724 n = 0
2725 DO WHILE (.true.)
2726 READ (unit_nr, *, iostat=io)
2727 IF (io /= 0) EXIT
2728 n = n + 1
2729 END DO
2730 rewind(unit_nr)
2731 ALLOCATE (efield%envelop_r_vars(n + 1))
2732 !Store the timestep of the list in the first entry of the r_vars
2733 CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
2734 !Read the file
2735 DO j = 2, n + 1
2736 READ (unit_nr, *) efield%envelop_r_vars(j)
2737 efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
2738 END DO
2739 CALL close_file(unit_nr)
2740 END IF
2741 END DO
2742 END SUBROUTINE read_efield_sections
2743
2744! **************************************************************************************************
2745!> \brief reads the input parameters needed real time propagation
2746!> \param dft_control ...
2747!> \param rtp_section ...
2748!> \author fschiff
2749! **************************************************************************************************
2750 SUBROUTINE read_rtp_section(dft_control, rtp_section)
2751
2752 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
2753 TYPE(section_vals_type), POINTER :: rtp_section
2754
2755 INTEGER, DIMENSION(:), POINTER :: tmp
2756 LOGICAL :: is_present
2757 TYPE(section_vals_type), POINTER :: proj_mo_section
2758
2759 ALLOCATE (dft_control%rtp_control)
2760 CALL section_vals_val_get(rtp_section, "MAX_ITER", &
2761 i_val=dft_control%rtp_control%max_iter)
2762 CALL section_vals_val_get(rtp_section, "MAT_EXP", &
2763 i_val=dft_control%rtp_control%mat_exp)
2764 CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
2765 i_val=dft_control%rtp_control%aspc_order)
2766 CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
2767 r_val=dft_control%rtp_control%eps_exp)
2768 CALL section_vals_val_get(rtp_section, "RTBSE%_SECTION_PARAMETERS_", &
2769 i_val=dft_control%rtp_control%rtp_method)
2770 CALL section_vals_val_get(rtp_section, "RTBSE%RTBSE_HAMILTONIAN", &
2771 i_val=dft_control%rtp_control%rtbse_ham)
2772 CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
2773 i_val=dft_control%rtp_control%propagator)
2774 CALL section_vals_val_get(rtp_section, "EPS_ITER", &
2775 r_val=dft_control%rtp_control%eps_ener)
2776 CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
2777 i_val=dft_control%rtp_control%initial_wfn)
2778 CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
2779 l_val=dft_control%rtp_control%hfx_redistribute)
2780 CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
2781 l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
2782 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
2783 l_val=dft_control%rtp_control%apply_delta_pulse)
2784 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
2785 l_val=dft_control%rtp_control%apply_delta_pulse_mag)
2786 CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
2787 l_val=dft_control%rtp_control%velocity_gauge)
2788 CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
2789 l_val=dft_control%rtp_control%nl_gauge_transform)
2790 CALL section_vals_val_get(rtp_section, "PERIODIC", &
2791 l_val=dft_control%rtp_control%periodic)
2792 CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
2793 l_val=dft_control%rtp_control%linear_scaling)
2794 CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
2795 i_val=dft_control%rtp_control%mcweeny_max_iter)
2796 CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
2797 i_val=dft_control%rtp_control%acc_ref)
2798 CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
2799 r_val=dft_control%rtp_control%mcweeny_eps)
2800 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
2801 r_val=dft_control%rtp_control%delta_pulse_scale)
2802 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
2803 i_vals=tmp)
2804 dft_control%rtp_control%delta_pulse_direction = tmp
2805 CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
2806 i_val=dft_control%rtp_control%sc_check_start)
2807 proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
2808 CALL section_vals_get(proj_mo_section, explicit=is_present)
2809 IF (is_present) THEN
2810 IF (dft_control%rtp_control%linear_scaling) &
2811 CALL cp_abort(__location__, &
2812 "You have defined a time dependent projection of mos, but "// &
2813 "only the density matrix is propagated (DENSITY_PROPAGATION "// &
2814 ".TRUE.). Please either use MO-based real time DFT or do not "// &
2815 "define any PRINT%PROJECTION_MO section")
2816 dft_control%rtp_control%is_proj_mo = .true.
2817 ELSE
2818 dft_control%rtp_control%is_proj_mo = .false.
2819 END IF
2820
2821 END SUBROUTINE read_rtp_section
2822
2823! **************************************************************************************************
2824!> \brief Parses the BLOCK_LIST keywords from the ADMM section
2825!> \param admm_control ...
2826!> \param dft_section ...
2827! **************************************************************************************************
2828 SUBROUTINE read_admm_block_list(admm_control, dft_section)
2829 TYPE(admm_control_type), POINTER :: admm_control
2830 TYPE(section_vals_type), POINTER :: dft_section
2831
2832 INTEGER :: irep, list_size, n_rep
2833 INTEGER, DIMENSION(:), POINTER :: tmplist
2834
2835 NULLIFY (tmplist)
2836
2837 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2838 n_rep_val=n_rep)
2839
2840 ALLOCATE (admm_control%blocks(n_rep))
2841
2842 DO irep = 1, n_rep
2843 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2844 i_rep_val=irep, i_vals=tmplist)
2845 list_size = SIZE(tmplist)
2846 ALLOCATE (admm_control%blocks(irep)%list(list_size))
2847 admm_control%blocks(irep)%list(:) = tmplist(:)
2848 END DO
2849
2850 END SUBROUTINE read_admm_block_list
2851
2852! **************************************************************************************************
2853!> \brief ...
2854!> \param dft_control ...
2855!> \param hairy_probes_section ...
2856!> \param
2857!> \param
2858! **************************************************************************************************
2859 SUBROUTINE read_hairy_probes_sections(dft_control, hairy_probes_section)
2860 TYPE(dft_control_type), POINTER :: dft_control
2861 TYPE(section_vals_type), POINTER :: hairy_probes_section
2862
2863 INTEGER :: i, j, jj, kk, n_rep
2864 INTEGER, DIMENSION(:), POINTER :: tmplist
2865
2866 DO i = 1, SIZE(dft_control%probe)
2867 NULLIFY (dft_control%probe(i)%atom_ids)
2868
2869 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, n_rep_val=n_rep)
2870 jj = 0
2871 DO kk = 1, n_rep
2872 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
2873 jj = jj + SIZE(tmplist)
2874 END DO
2875
2876 dft_control%probe(i)%natoms = jj
2877 IF (dft_control%probe(i)%natoms < 1) &
2878 cpabort("Need at least 1 atom to use hair probes formalism")
2879 ALLOCATE (dft_control%probe(i)%atom_ids(dft_control%probe(i)%natoms))
2880
2881 jj = 0
2882 DO kk = 1, n_rep
2883 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
2884 DO j = 1, SIZE(tmplist)
2885 jj = jj + 1
2886 dft_control%probe(i)%atom_ids(jj) = tmplist(j)
2887 END DO
2888 END DO
2889
2890 CALL section_vals_val_get(hairy_probes_section, "MU", i_rep_section=i, r_val=dft_control%probe(i)%mu)
2891
2892 CALL section_vals_val_get(hairy_probes_section, "T", i_rep_section=i, r_val=dft_control%probe(i)%T)
2893
2894 CALL section_vals_val_get(hairy_probes_section, "ALPHA", i_rep_section=i, r_val=dft_control%probe(i)%alpha)
2895
2896 CALL section_vals_val_get(hairy_probes_section, "eps_hp", i_rep_section=i, r_val=dft_control%probe(i)%eps_hp)
2897 END DO
2898
2899 END SUBROUTINE read_hairy_probes_sections
2900! **************************************************************************************************
2901
2902END MODULE cp_control_utils
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:36
bibliography::umari2002
integer, save, public umari2002
Definition bibliography.F:36
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::stewart2007
integer, save, public stewart2007
Definition bibliography.F:36
bibliography::caldeweyher2020
integer, save, public caldeweyher2020
Definition bibliography.F:36
bibliography::stengel2009
integer, save, public stengel2009
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::caldeweyher2017
integer, save, public caldeweyher2017
Definition bibliography.F:36
bibliography::grimme2017
integer, save, public grimme2017
Definition bibliography.F:36
bibliography::lippert1999
integer, save, public lippert1999
Definition bibliography.F:36
bibliography::dewar1977
integer, save, public dewar1977
Definition bibliography.F:36
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:36
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition bibliography.F:36
bibliography::repasky2002
integer, save, public repasky2002
Definition bibliography.F:36
bibliography::hu2007
integer, save, public hu2007
Definition bibliography.F:36
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:36
bibliography::asgeirsson2017
integer, save, public asgeirsson2017
Definition bibliography.F:36
bibliography::rocha2006
integer, save, public rocha2006
Definition bibliography.F:36
bibliography::lippert1997
integer, save, public lippert1997
Definition bibliography.F:36
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:36
bibliography::thiel1992
integer, save, public thiel1992
Definition bibliography.F:36
bibliography::pracht2019
integer, save, public pracht2019
Definition bibliography.F:36
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:36
bibliography::bannwarth2019
integer, save, public bannwarth2019
Definition bibliography.F:36
bibliography::souza2002
integer, save, public souza2002
Definition bibliography.F:36
bibliography::schenter2008
integer, save, public schenter2008
Definition bibliography.F:36
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:36
bibliography::dewar1985
integer, save, public dewar1985
Definition bibliography.F:36
bibliography::stewart1989
integer, save, public stewart1989
Definition bibliography.F:36
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:36
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:36
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_types::dft_control_create
subroutine, public dft_control_create(dft_control)
allocates and perform a very basic initialization
Definition cp_control_types.F:796
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1157
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1186
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:729
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1133
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2316
cp_control_utils::read_tddfpt2_control
subroutine, public read_tddfpt2_control(t_control, t_section, qs_control)
Read TDDFPT-related input parameters.
Definition cp_control_utils.F:1627
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:107
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:804
cp_control_utils::write_admm_control
subroutine, public write_admm_control(admm_control, dft_section)
Write the ADMM control parameters to the output unit.
Definition cp_control_utils.F:2133
cp_control_utils::write_dft_control
subroutine, public write_dft_control(dft_control, dft_section)
Write the DFT control parameters to the output unit.
Definition cp_control_utils.F:1854
cp_control_utils::read_ddapc_section
subroutine, public read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
reads the input parameters needed for ddapc.
Definition cp_control_utils.F:2561
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:714
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_read_line
subroutine, public parser_read_line(parser, nline, at_end)
Read the next line from a logical unit "unit" (I/O node only). Skip (nline-1) lines and skip also all...
Definition cp_parser_methods.F:147
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_reset
subroutine, public parser_reset(parser)
Resets the parser: rewinding the unit and re-initializing all parser structures.
Definition cp_parser_types.F:228
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
eeq_input
Input definition and setup for EEQ model.
Definition eeq_input.F:12
eeq_input::read_eeq_param
subroutine, public read_eeq_param(eeq_section, eeq_sparam)
...
Definition eeq_input.F:110
force_fields_input
Definition force_fields_input.F:20
force_fields_input::read_gp_section
subroutine, public read_gp_section(nonbonded, section, start)
Reads the GENPOT - generic potential section.
Definition force_fields_input.F:1452
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:575
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:570
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:251
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:855
input_constants::do_se_lr_ewald_gks
integer, parameter, public do_se_lr_ewald_gks
Definition input_constants.F:282
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:870
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:761
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:855
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:251
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:761
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:497
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:251
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:230
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:251
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:855
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:251
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:721
input_constants::do_se_lr_none
integer, parameter, public do_se_lr_none
Definition input_constants.F:282
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:855
input_constants::do_se_lr_ewald
integer, parameter, public do_se_lr_ewald
Definition input_constants.F:282
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:864
input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:939
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition input_constants.F:278
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:230
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:870
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:885
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:628
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:575
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:939
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:570
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1198
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:870
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:885
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:864
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:864
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:251
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:870
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:230
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:870
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:855
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:251
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:870
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:885
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:870
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:251
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:230
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:870
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:628
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:236
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:230
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:251
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:885
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:864
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:855
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1194
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:939
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1198
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:251
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:628
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:251
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:251
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:701
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1198
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:583
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:236
input_constants::do_se_lr_ewald_r3
integer, parameter, public do_se_lr_ewald_r3
Definition input_constants.F:282
input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition input_constants.F:278
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:855
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:251
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:570
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:570
input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition input_constants.F:278
input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:939
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:251
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:721
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:236
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1198
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:251
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:885
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1194
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:570
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:882
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:885
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:251
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:882
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:122
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:153
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:251
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:870
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:153
input_cp2k_check
checks the input and perform some automatic "magic" on it
Definition input_cp2k_check.F:14
input_cp2k_check::xc_functionals_expand
subroutine, public xc_functionals_expand(functionals, xc_section)
expand a shortcutted functional section
Definition input_cp2k_check.F:137
input_cp2k_dft
function that build the dft section of the input
Definition input_cp2k_dft.F:14
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:120
input_enumeration_types
represents an enumeration, i.e. a mapping between integers and strings
Definition input_enumeration_types.F:14
input_enumeration_types::enum_i2c
character(len=default_string_length) function, public enum_i2c(enum, i)
maps an integer to a string
Definition input_enumeration_types.F:152
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_get
subroutine, public keyword_get(keyword, names, usage, description, type_of_var, n_var, default_value, lone_keyword_value, repeats, enum, citations)
...
Definition input_keyword_types.F:480
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1223
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:980
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_section_types::section_get_keyword
recursive type(keyword_type) function, pointer, public section_get_keyword(section, keyword_name)
returns the requested keyword
Definition input_section_types.F:478
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::pair_potential_reallocate
subroutine, public pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
Cleans the potential parameter type.
Definition pair_potential_types.F:1136
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
qs_cdft_utils
Utility subroutines for CDFT calculations.
Definition qs_cdft_utils.F:14
qs_cdft_utils::read_cdft_control_section
subroutine, public read_cdft_control_section(qs_control, cdft_control_section)
reads the input parameters needed for CDFT with OT
Definition qs_cdft_utils.F:718
smeagol_control_types
Input control types for NEGF/SMEAGOL transport calculations.
Definition smeagol_control_types.F:15
smeagol_control_types::read_smeagol_control
subroutine, public read_smeagol_control(smeagol_control, smeagol_section)
Read SMEAGOL-related input parameters.
Definition smeagol_control_types.F:393
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
util
All kind of helpful little routines.
Definition util.F:14
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::xc_deriv_collocate
integer, parameter, public xc_deriv_collocate
Definition xc_input_constants.F:14
xc_write_output
Writes information on XC functionals to output.
Definition xc_write_output.F:11
xc_write_output::xc_write
subroutine, public xc_write(iounit, xc_section, lsd)
...
Definition xc_write_output.F:42
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_uses_norm_drho
logical function, public xc_uses_norm_drho(xc_fun_section, lsd)
...
Definition xc.F:111
xc::xc_uses_kinetic_energy_density
logical function, public xc_uses_kinetic_energy_density(xc_fun_section, lsd)
...
Definition xc.F:91
cp_control_types::admm_control_type
Definition cp_control_types.F:336
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:307
cp_control_types::dft_control_type
Definition cp_control_types.F:586
cp_control_types::efield_type
Definition cp_control_types.F:265
cp_control_types::qs_control_type
Definition cp_control_types.F:374
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:485
cp_control_types::xtb_control_type
Definition cp_control_types.F:152
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
input_enumeration_types::enumeration_type
Definition input_enumeration_types.F:43
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127