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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 2000-2026 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, andreussi2019, chai2025a, dewar1977, dewar1985, elstner1998, fattebert2002, &
14 grimme2017, hu2007, katbashev2025, krack2000, lippert1997, lippert1999, porezag1995, &
15 pracht2019, repasky2002, rocha2006, schenter2008, seifert1996, souza2002, stengel2009, &
16 stewart1989, stewart2007, thiel1992, umari2002, vanvoorhis2015, vandevondele2005a, &
17 vandevondele2005b, yin2017, zhechkov2005, cite_reference
18 USE cell_types, ONLY: cell_transform_input_cartesian,&
19 cell_type
20 USE cp_control_types, ONLY: &
21 admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
22 dft_control_create, dft_control_type, efield_type, expot_control_create, &
23 maxwell_control_create, qs_control_type, rixs_control_type, tddfpt2_control_type, &
24 xtb_control_type, xtb_reference_cli_type
25 USE cp_files, ONLY: close_file,&
26 open_file
27 USE cp_log_handling, ONLY: cp_get_default_logger,&
28 cp_logger_type
29 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
30 cp_print_key_unit_nr
31 USE cp_parser_methods, ONLY: parser_read_line
32 USE cp_parser_types, ONLY: cp_parser_type,&
33 parser_create,&
34 parser_release,&
35 parser_reset
36 USE cp_spline_utils, ONLY: pw_interp
37 USE cp_units, ONLY: cp_unit_from_cp2k,&
38 cp_unit_to_cp2k
39 USE eeq_input, ONLY: read_eeq_param
40 USE force_fields_input, ONLY: read_gp_section
41 USE input_constants, ONLY: &
42 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
43 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
44 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
45 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
46 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
47 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
48 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
49 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
50 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
51 do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
52 do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
53 do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
54 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
55 do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
56 do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
57 do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
58 gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
59 gaussian_env, gfn1xtb, gfn_tblite, kg_tnadd_embed, kg_tnadd_embed_ri, no_admm_type, &
60 numerical, ramp_env, real_time_propagation, rtp_method_bse, rtp_method_bse_linearized, &
61 sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
62 sccs_derivative_fft, sccs_fattebert_gygi, sccs_saa_andreussi, sic_ad, sic_eo, &
63 sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, slater, &
64 tblite_cli_born_kernel_auto, tblite_cli_solution_state_gsolv, tblite_cli_solvation_alpb, &
65 tblite_cli_solvation_cpcm, tblite_cli_solvation_gb, tblite_cli_solvation_gbe, &
66 tblite_cli_solvation_gbsa, tblite_guess_ceh, tblite_mixer_memory_inherit, &
67 tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, tblite_scc_mixer_none, &
68 tblite_scc_mixer_tblite, tblite_solver_gvd, tblite_solver_gvr, tddfpt_dipole_length, &
69 tddfpt_kernel_stda, use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
70 USE input_cp2k_check, ONLY: xc_functionals_expand
71 USE input_cp2k_dft, ONLY: create_dft_section
72 USE input_enumeration_types, ONLY: enum_i2c,&
73 enumeration_type
74 USE input_keyword_types, ONLY: keyword_get,&
75 keyword_type
76 USE input_section_types, ONLY: &
77 section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
78 section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
79 USE kinds, ONLY: default_path_length,&
80 default_string_length,&
81 dp
82 USE mathconstants, ONLY: fourpi
83 USE pair_potential_types, ONLY: pair_potential_reallocate
84 USE periodic_table, ONLY: get_ptable_info
85 USE qs_cdft_utils, ONLY: read_cdft_control_section
86 USE smeagol_control_types, ONLY: read_smeagol_control
87 USE string_utilities, ONLY: uppercase
88 USE util, ONLY: sort
89 USE xas_tdp_types, ONLY: read_xas_tdp_control
90 USE xc, ONLY: xc_uses_kinetic_energy_density,&
91 xc_uses_norm_drho
92 USE xc_input_constants, ONLY: xc_deriv_collocate
93 USE xc_write_output, ONLY: xc_write
94#include "./base/base_uses.f90"
95
96 IMPLICIT NONE
97
98 PRIVATE
99
100 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
101
102 PUBLIC :: read_dft_control, &
103 read_rixs_control, &
104 read_mgrid_section, &
105 read_qs_section, &
106 read_tddfpt2_control, &
107 write_dft_control, &
108 write_qs_control, &
109 write_admm_control, &
110 read_ddapc_section
111CONTAINS
112
113! **************************************************************************************************
114!> \brief ...
115!> \param dft_control ...
116!> \param dft_section ...
117!> \param cell ...
118! **************************************************************************************************
119 SUBROUTINE read_dft_control(dft_control, dft_section, cell)
120 TYPE(dft_control_type), POINTER :: dft_control
121 TYPE(section_vals_type), POINTER :: dft_section
122 TYPE(cell_type), OPTIONAL, POINTER :: cell
123
124 CHARACTER(len=default_path_length) :: basis_set_file_name, gauxc_model_name, &
125 intensities_file_name, &
126 potential_file_name
127 CHARACTER(LEN=default_string_length), &
128 DIMENSION(:), POINTER :: tmpstringlist
129 INTEGER :: admmtype, irep, isize, kg_tnadd_method, &
130 method_id, nrep, xc_deriv_method_id
131 LOGICAL :: at_end, do_hfx, do_ot, do_rpa_admm, do_rtp, exopt1, exopt2, exopt3, explicit, &
132 is_present, l_param, local_moment_possible, native_skala_grid, not_se, was_present
133 REAL(kind=dp) :: density_cut, gradient_cut, tau_cut
134 REAL(kind=dp), DIMENSION(:), POINTER :: pol
135 TYPE(cp_logger_type), POINTER :: logger
136 TYPE(cp_parser_type) :: parser
137 TYPE(section_vals_type), POINTER :: hairy_probes_section, hfx_section, kg_xc_fun_section, &
138 kg_xc_section, maxwell_section, sccs_section, scf_section, tmp_section, xc_fun_section, &
139 xc_gauxc_subsection, xc_section
140
141 was_present = .false.
142
143 logger => cp_get_default_logger()
144
145 NULLIFY (kg_xc_fun_section, kg_xc_section, tmp_section, xc_fun_section, xc_section, xc_gauxc_subsection)
146 ALLOCATE (dft_control)
147 CALL dft_control_create(dft_control)
148 ! determine wheather this is a semiempirical or DFTB run
149 ! --> (no XC section needs to be provided)
150 not_se = .true.
151 CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
152 SELECT CASE (method_id)
153 CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
154 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
155 not_se = .false.
156 END SELECT
157 ! Check for XC section and XC_FUNCTIONAL section
158 xc_section => section_vals_get_subs_vals(dft_section, "XC")
159 CALL section_vals_get(xc_section, explicit=is_present)
160 IF (.NOT. is_present .AND. not_se) THEN
161 cpabort("XC section missing.")
162 END IF
163 IF (is_present) THEN
164 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
165 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
166 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
167 ! Perform numerical stability checks and possibly correct the issues
168 IF (density_cut <= epsilon(0.0_dp)*100.0_dp) THEN
169 CALL cp_warn(__location__, &
170 "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
171 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
172 END IF
173 density_cut = max(epsilon(0.0_dp)*100.0_dp, density_cut)
174 IF (gradient_cut <= epsilon(0.0_dp)*100.0_dp) THEN
175 CALL cp_warn(__location__, &
176 "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
177 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
178 END IF
179 gradient_cut = max(epsilon(0.0_dp)*100.0_dp, gradient_cut)
180 IF (tau_cut <= epsilon(0.0_dp)*100.0_dp) THEN
181 CALL cp_warn(__location__, &
182 "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
183 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
184 END IF
185 tau_cut = max(epsilon(0.0_dp)*100.0_dp, tau_cut)
186 CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
187 CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
188 CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
189 END IF
190 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
191 CALL section_vals_get(xc_fun_section, explicit=is_present)
192 IF (.NOT. is_present .AND. not_se) THEN
193 cpabort("XC_FUNCTIONAL section missing.")
194 END IF
195
196 dft_control%use_gauxc = .false.
197 IF (is_present) THEN
198 xc_gauxc_subsection => section_vals_get_subs_vals(xc_fun_section, "GAUXC")
199 CALL section_vals_get(xc_gauxc_subsection, explicit=dft_control%use_gauxc)
200 END IF
201
202 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
203 CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
204 CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
205 IF (dft_control%uks .OR. dft_control%roks) THEN
206 dft_control%nspins = 2
207 ELSE
208 dft_control%nspins = 1
209 END IF
210
211 dft_control%lsd = (dft_control%nspins > 1)
212 dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
213 IF (dft_control%use_gauxc) THEN
214 native_skala_grid = .false.
215 CALL section_vals_val_get(xc_gauxc_subsection, "NATIVE_GRID", l_val=native_skala_grid)
216 CALL section_vals_val_get(xc_gauxc_subsection, "MODEL", c_val=gauxc_model_name)
217 gauxc_model_name = adjustl(gauxc_model_name)
218 CALL uppercase(gauxc_model_name)
219 IF (native_skala_grid .OR. &
220 (trim(gauxc_model_name) /= "" .AND. trim(gauxc_model_name) /= "NONE")) THEN
221 dft_control%use_kinetic_energy_density = .true.
222 END IF
223 END IF
224 tmp_section => section_vals_get_subs_vals(dft_section, "KG_METHOD")
225 CALL section_vals_get(tmp_section, explicit=explicit)
226 IF (explicit) THEN
227 CALL section_vals_val_get(tmp_section, "TNADD_METHOD", i_val=kg_tnadd_method)
228 IF (kg_tnadd_method == kg_tnadd_embed .OR. kg_tnadd_method == kg_tnadd_embed_ri) THEN
229 kg_xc_section => section_vals_get_subs_vals(tmp_section, "XC")
230 kg_xc_fun_section => section_vals_get_subs_vals(kg_xc_section, "XC_FUNCTIONAL")
231 CALL section_vals_get(kg_xc_fun_section, explicit=is_present)
232 IF (is_present) THEN
233 dft_control%use_kinetic_energy_density = dft_control%use_kinetic_energy_density .OR. &
234 xc_uses_kinetic_energy_density(kg_xc_fun_section, &
235 dft_control%lsd)
236 END IF
237 END IF
238 END IF
239
240 xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
241 dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
242 .AND. (xc_deriv_method_id == xc_deriv_collocate))
243 IF (dft_control%drho_by_collocation) THEN
244 cpabort("derivatives by collocation not implemented")
245 END IF
246
247 ! Automatic auxiliary basis set generation
248 CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
249 DO irep = 1, nrep
250 CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
251 IF (SIZE(tmpstringlist) == 2) THEN
252 CALL uppercase(tmpstringlist(2))
253 SELECT CASE (tmpstringlist(2))
254 CASE ("X")
255 SELECT CASE (tmpstringlist(1))
256 CASE ("X")
257 ! Do nothing
258 CASE DEFAULT
259 CALL cp_abort(__location__, &
260 "AUTO_BASIS: the size <X> is invalid for the "// &
261 "type <"//trim(adjustl(tmpstringlist(1)))//">; "// &
262 "use one of SMALL, MEDIUM, LARGE, HUGE for "// &
263 "the size. The syntax AUTO_BASIS X X is a "// &
264 "reserved case for using NO automatically "// &
265 "generated basis sets.")
266 END SELECT
267 CASE ("SMALL")
268 isize = 0
269 CASE ("MEDIUM")
270 isize = 1
271 CASE ("LARGE")
272 isize = 2
273 CASE ("HUGE")
274 isize = 3
275 CASE DEFAULT
276 cpwarn("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
277 END SELECT
278 !
279 SELECT CASE (tmpstringlist(1))
280 CASE ("X")
281 CASE ("RI_AUX")
282 dft_control%auto_basis_ri_aux = isize
283 CASE ("AUX_FIT")
284 dft_control%auto_basis_aux_fit = isize
285 CASE ("LRI_AUX")
286 dft_control%auto_basis_lri_aux = isize
287 CASE ("P_LRI_AUX")
288 dft_control%auto_basis_p_lri_aux = isize
289 CASE ("RI_HXC")
290 dft_control%auto_basis_ri_hxc = isize
291 CASE ("RI_XAS")
292 dft_control%auto_basis_ri_xas = isize
293 CASE ("RI_HFX")
294 dft_control%auto_basis_ri_hfx = isize
295 CASE DEFAULT
296 cpwarn("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
297 END SELECT
298 ELSE
299 CALL cp_abort(__location__, &
300 "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
301 END IF
302 END DO
303
304 !! check if we do wavefunction fitting
305 tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
306 CALL section_vals_get(tmp_section, explicit=is_present)
307 !
308 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
309 CALL section_vals_get(hfx_section, explicit=do_hfx)
310 CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
311 is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
312 !
313 dft_control%do_admm = is_present
314 dft_control%do_admm_mo = .false.
315 dft_control%do_admm_dm = .false.
316 IF (is_present) THEN
317 do_ot = .false.
318 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
319 CALL admm_control_create(dft_control%admm_control)
320
321 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
322 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
323 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
324 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
325 dft_control%admm_control%admm_type = admmtype
326 SELECT CASE (admmtype)
327 CASE (no_admm_type)
328 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
329 dft_control%admm_control%purification_method = method_id
330 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
331 dft_control%admm_control%method = method_id
332 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
333 dft_control%admm_control%scaling_model = method_id
334 CASE (admm1_type)
335 ! METHOD BASIS_PROJECTION
336 ! ADMM_PURIFICATION_METHOD choose
337 ! EXCH_SCALING_MODEL NONE
338 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
339 dft_control%admm_control%purification_method = method_id
340 dft_control%admm_control%method = do_admm_basis_projection
341 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
342 CASE (admm2_type)
343 ! METHOD BASIS_PROJECTION
344 ! ADMM_PURIFICATION_METHOD NONE
345 ! EXCH_SCALING_MODEL NONE
346 dft_control%admm_control%purification_method = do_admm_purify_none
347 dft_control%admm_control%method = do_admm_basis_projection
348 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
349 CASE (admms_type)
350 ! ADMM_PURIFICATION_METHOD NONE
351 ! METHOD CHARGE_CONSTRAINED_PROJECTION
352 ! EXCH_SCALING_MODEL MERLOT
353 dft_control%admm_control%purification_method = do_admm_purify_none
354 dft_control%admm_control%method = do_admm_charge_constrained_projection
355 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
356 CASE (admmp_type)
357 ! ADMM_PURIFICATION_METHOD NONE
358 ! METHOD BASIS_PROJECTION
359 ! EXCH_SCALING_MODEL MERLOT
360 dft_control%admm_control%purification_method = do_admm_purify_none
361 dft_control%admm_control%method = do_admm_basis_projection
362 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
363 CASE (admmq_type)
364 ! ADMM_PURIFICATION_METHOD NONE
365 ! METHOD CHARGE_CONSTRAINED_PROJECTION
366 ! EXCH_SCALING_MODEL NONE
367 dft_control%admm_control%purification_method = do_admm_purify_none
368 dft_control%admm_control%method = do_admm_charge_constrained_projection
369 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
370 CASE DEFAULT
371 CALL cp_abort(__location__, &
372 "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
373 END SELECT
374
375 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
376 r_val=dft_control%admm_control%eps_filter)
377
378 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
379 dft_control%admm_control%aux_exch_func = method_id
380
381 ! parameters for X functional
382 dft_control%admm_control%aux_exch_func_param = .false.
383 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
384 r_val=dft_control%admm_control%aux_x_param(1))
385 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
386 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
387 r_val=dft_control%admm_control%aux_x_param(2))
388 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
389 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
390 r_val=dft_control%admm_control%aux_x_param(3))
391 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
392
393 CALL read_admm_block_list(dft_control%admm_control, dft_section)
394
395 ! check for double assignments
396 SELECT CASE (admmtype)
397 CASE (admm2_type)
398 IF (exopt2) CALL cp_warn(__location__, &
399 "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
400 IF (exopt3) CALL cp_warn(__location__, &
401 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
402 CASE (admm1_type, admms_type, admmp_type, admmq_type)
403 IF (exopt1) CALL cp_warn(__location__, &
404 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
405 IF (exopt2) CALL cp_warn(__location__, &
406 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
407 IF (exopt3) CALL cp_warn(__location__, &
408 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
409 END SELECT
410
411 ! In the case of charge-constrained projection (e.g. according to Merlot),
412 ! there is no purification needed and hence, do_admm_purify_none has to be set.
413
414 IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
415 dft_control%admm_control%method == do_admm_blocked_projection) &
416 .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
417 cpabort("ADMM: Blocking and Merlot scaling are mutually exclusive.")
418 END IF
419
420 IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
421 dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
422 CALL cp_abort(__location__, &
423 "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
424 "ADMM_PURIFICATION_METHOD=NONE has to be set.")
425 END IF
426
427 IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
428 dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
429 IF (dft_control%admm_control%method /= do_admm_basis_projection) THEN
430 cpabort("ADMM: Chosen purification requires BASIS_PROJECTION")
431 END IF
432
433 IF (.NOT. do_ot) cpabort("ADMM: MO-based purification requires OT.")
434 END IF
435
436 IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
437 dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
438 dft_control%do_admm_dm = .true.
439 ELSE
440 dft_control%do_admm_mo = .true.
441 END IF
442 END IF
443
444 ! Set restricted to true, if both OT and ROKS are requested
445 !MK in principle dft_control%restricted could be dropped completely like the
446 !MK input key by using only dft_control%roks now
447 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
448 dft_control%restricted = (dft_control%roks .AND. l_param)
449
450 CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
451 CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
452 CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
453 IF (dft_control%relax_multiplicity > 0.0_dp) THEN
454 IF (.NOT. dft_control%uks) THEN
455 CALL cp_abort(__location__, "The option RELAX_MULTIPLICITY is only valid for "// &
456 "unrestricted Kohn-Sham (UKS) calculations")
457 END IF
458 END IF
459
460 !Read the HAIR PROBES input section if present
461 hairy_probes_section => section_vals_get_subs_vals(dft_section, "HAIRY_PROBES")
462 CALL section_vals_get(hairy_probes_section, n_repetition=nrep, explicit=is_present)
463
464 IF (is_present) THEN
465 dft_control%hairy_probes = .true.
466 ALLOCATE (dft_control%probe(nrep))
467 CALL read_hairy_probes_sections(dft_control, hairy_probes_section)
468 END IF
469
470 ! check for the presence of the low spin roks section
471 tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
472 CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
473
474 dft_control%sic_method_id = sic_none
475 dft_control%sic_scaling_a = 1.0_dp
476 dft_control%sic_scaling_b = 1.0_dp
477
478 ! DFT+U
479 dft_control%dft_plus_u = .false.
480 CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
481 dft_control%plus_u_method_id = method_id
482
483 ! Minimum tracking linear response U and J
484 CALL section_vals_val_get(dft_section, "EPS_U_J_LOOP", r_val=dft_control%eps_u_j_loop)
485 CALL section_vals_val_get(dft_section, "MAX_MTLR_LOOP", i_val=dft_control%max_mtlr_iter)
486
487 ! Smearing in use
488 dft_control%smear = .false.
489
490 ! Surface dipole correction
491 dft_control%correct_surf_dip = .false.
492 CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
493 CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
494 dft_control%pos_dir_surf_dip = -1.0_dp
495 CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
496 ! another logical variable, surf_dip_correct_switch, is introduced for
497 ! implementation of "SURF_DIP_SWITCH" [SGh]
498 dft_control%switch_surf_dip = .false.
499 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
500 CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
501 dft_control%correct_el_density_dip = .false.
502 CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
503 IF (dft_control%correct_el_density_dip) THEN
504 IF (dft_control%correct_surf_dip) THEN
505 ! Do nothing, move on
506 ELSE
507 dft_control%correct_el_density_dip = .false.
508 cpwarn("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
509 END IF
510 END IF
511
512 CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
513 c_val=basis_set_file_name)
514 CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
515 c_val=potential_file_name)
516
517 ! Read the input section
518 tmp_section => section_vals_get_subs_vals(dft_section, "sic")
519 CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
520 i_val=dft_control%sic_method_id)
521 CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
522 i_val=dft_control%sic_list_id)
523 CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
524 r_val=dft_control%sic_scaling_a)
525 CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
526 r_val=dft_control%sic_scaling_b)
527
528 do_rtp = .false.
529 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
530 CALL section_vals_get(tmp_section, explicit=is_present)
531 IF (is_present) THEN
532 CALL read_rtp_section(dft_control, tmp_section)
533 do_rtp = .true.
534 END IF
535
536 ! Read the input section
537 tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
538 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
539 IF (dft_control%do_xas_calculation) THEN
540 ! Override with section parameter
541 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
542 l_val=dft_control%do_xas_calculation)
543 END IF
544
545 tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
546 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
547 IF (dft_control%do_xas_tdp_calculation) THEN
548 ! Override with section parameter
549 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
550 l_val=dft_control%do_xas_tdp_calculation)
551 END IF
552
553 ! Read the finite field input section
554 dft_control%apply_efield = .false.
555 dft_control%apply_efield_field = .false. !this is for RTP
556 dft_control%apply_vector_potential = .false. !this is for RTP
557 tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
558 CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
559 IF (is_present) THEN
560 ALLOCATE (dft_control%efield_fields(nrep))
561 CALL read_efield_sections(dft_control, tmp_section, cell)
562 IF (do_rtp) THEN
563 IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
564 dft_control%apply_efield_field = .true.
565 ELSE
566 dft_control%apply_vector_potential = .true.
567 ! Use this input value of vector potential to (re)start RTP
568 dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
569 END IF
570 ELSE
571 dft_control%apply_efield = .true.
572 cpassert(nrep == 1)
573 END IF
574 END IF
575
576 ! Now, can try to guess polarisation in rtp
577 IF (do_rtp) THEN
578 ! tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION%PRINT%POLARIZABILITY")
579 ! CALL section_vals_get(tmp_section, explicit=is_present)
580 local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse .OR. &
581 dft_control%rtp_control%rtp_method == rtp_method_bse_linearized) .OR. &
582 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
583 IF (local_moment_possible .AND. (.NOT. ASSOCIATED(dft_control%rtp_control%print_pol_elements))) THEN
584 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
585 CALL guess_pol_elements(dft_control, &
586 dft_control%rtp_control%print_pol_elements)
587 END IF
588 END IF
589
590 ! Read the finite field input section for periodic fields
591 tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
592 CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
593 IF (dft_control%apply_period_efield) THEN
594 ALLOCATE (dft_control%period_efield)
595 CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
596 dft_control%period_efield%polarisation(1:3) = pol(1:3)
597 IF (PRESENT(cell)) THEN
598 IF (ASSOCIATED(cell)) THEN
599 CALL cell_transform_input_cartesian(cell, dft_control%period_efield%polarisation(1:3))
600 END IF
601 END IF
602 CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
603 dft_control%period_efield%d_filter(1:3) = pol(1:3)
604 IF (PRESENT(cell)) THEN
605 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, dft_control%period_efield%d_filter(1:3))
606 END IF
607 CALL section_vals_val_get(tmp_section, "INTENSITY", &
608 r_val=dft_control%period_efield%strength)
609 dft_control%period_efield%displacement_field = .false.
610 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
611 l_val=dft_control%period_efield%displacement_field)
612
613 CALL section_vals_val_get(tmp_section, "INTENSITY_LIST", r_vals=pol)
614
615 CALL section_vals_val_get(tmp_section, "INTENSITIES_FILE_NAME", c_val=intensities_file_name)
616
617 IF (SIZE(pol) > 1 .OR. pol(1) /= 0.0_dp) THEN
618 ! if INTENSITY_LIST is present, INTENSITY and INTENSITIES_FILE_NAME must not be present
619 IF (dft_control%period_efield%strength /= 0.0_dp .OR. intensities_file_name /= "") THEN
620 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
621 "or INTENSITIES_FILE_NAME can be specified.")
622 END IF
623
624 ALLOCATE (dft_control%period_efield%strength_list(SIZE(pol)))
625 dft_control%period_efield%strength_list(1:SIZE(pol)) = pol(1:SIZE(pol))
626 END IF
627
628 IF (intensities_file_name /= "") THEN
629 ! if INTENSITIES_FILE_NAME is present, INTENSITY must not be present
630 IF (dft_control%period_efield%strength /= 0.0_dp) THEN
631 CALL cp_abort(__location__, "[PERIODIC FIELD] Only one of INTENSITY, INTENSITY_LIST "// &
632 "or INTENSITIES_FILE_NAME can be specified.")
633 END IF
634
635 CALL parser_create(parser, intensities_file_name)
636
637 nrep = 0
638 DO WHILE (.true.)
639 CALL parser_read_line(parser, 1, at_end)
640 IF (at_end) EXIT
641 nrep = nrep + 1
642 END DO
643
644 IF (nrep == 0) THEN
645 cpabort("[PERIODIC FIELD] No intensities found in INTENSITIES_FILE_NAME")
646 END IF
647
648 ALLOCATE (dft_control%period_efield%strength_list(nrep))
649
650 CALL parser_reset(parser)
651 DO irep = 1, nrep
652 CALL parser_read_line(parser, 1)
653 READ (parser%input_line, *) dft_control%period_efield%strength_list(irep)
654 END DO
655
656 CALL parser_release(parser)
657 END IF
658
659 CALL section_vals_val_get(tmp_section, "START_FRAME", &
660 i_val=dft_control%period_efield%start_frame)
661 CALL section_vals_val_get(tmp_section, "END_FRAME", &
662 i_val=dft_control%period_efield%end_frame)
663
664 IF (dft_control%period_efield%end_frame /= -1) THEN
665 ! check if valid bounds are given
666 ! if an end frame is given, the number of active frames must be a
667 ! multiple of the number of intensities
668 IF (dft_control%period_efield%start_frame > dft_control%period_efield%end_frame) THEN
669 cpabort("[PERIODIC FIELD] START_FRAME > END_FRAME")
670 ELSE IF (dft_control%period_efield%start_frame < 1) THEN
671 cpabort("[PERIODIC FIELD] START_FRAME < 1")
672 ELSE IF (mod(dft_control%period_efield%end_frame - &
673 dft_control%period_efield%start_frame + 1, SIZE(pol)) /= 0) THEN
674 CALL cp_abort(__location__, &
675 "[PERIODIC FIELD] Number of active frames must be a multiple of the number of intensities")
676 END IF
677 END IF
678
679 ! periodic fields don't work with RTP
680 IF (do_rtp) THEN
681 CALL cp_abort(__location__, &
682 "Periodic efield cannot be used with RTP. When restarting a "// &
683 "run with periodic efield, set RESTART_RTP under &EXT_RESTART "// &
684 "section to .FALSE. explicitly if RESTART_DEFAULT is .TRUE.")
685 END IF
686 IF (dft_control%period_efield%displacement_field) THEN
687 CALL cite_reference(stengel2009)
688 ELSE
689 CALL cite_reference(souza2002)
690 CALL cite_reference(umari2002)
691 END IF
692 END IF
693
694 ! Read the external potential input section
695 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
696 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
697 IF (dft_control%apply_external_potential) THEN
698 CALL expot_control_create(dft_control%expot_control)
699 CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
700 l_val=dft_control%expot_control%read_from_cube)
701 CALL section_vals_val_get(tmp_section, "STATIC", &
702 l_val=dft_control%expot_control%static)
703 CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
704 r_val=dft_control%expot_control%scaling_factor)
705 ! External potential using Maxwell equation
706 maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
707 CALL section_vals_get(maxwell_section, explicit=is_present)
708 IF (is_present) THEN
709 dft_control%expot_control%maxwell_solver = .true.
710 CALL maxwell_control_create(dft_control%maxwell_control)
711 ! read the input values from Maxwell section
712 CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
713 r_val=dft_control%maxwell_control%real_test)
714 CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
715 i_val=dft_control%maxwell_control%int_test)
716 CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
717 l_val=dft_control%maxwell_control%log_test)
718 ELSE
719 dft_control%expot_control%maxwell_solver = .false.
720 END IF
721 END IF
722
723 ! Read the SCCS input section if present
724 sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
725 CALL section_vals_get(sccs_section, explicit=is_present)
726 IF (is_present) THEN
727 ! Check section parameter if SCCS is activated
728 CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
729 l_val=dft_control%do_sccs)
730 IF (dft_control%do_sccs) THEN
731 ALLOCATE (dft_control%sccs_control)
732 CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
733 r_val=dft_control%sccs_control%epsilon_solvent)
734 CALL section_vals_val_get(sccs_section, "ALPHA", &
735 r_val=dft_control%sccs_control%alpha_solvent)
736 CALL section_vals_val_get(sccs_section, "BETA", &
737 r_val=dft_control%sccs_control%beta_solvent)
738 CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
739 r_val=dft_control%sccs_control%delta_rho)
740 CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
741 i_val=dft_control%sccs_control%derivative_method)
742 CALL section_vals_val_get(sccs_section, "METHOD", &
743 i_val=dft_control%sccs_control%method_id)
744 CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
745 r_val=dft_control%sccs_control%eps_sccs)
746 CALL section_vals_val_get(sccs_section, "EPS_SCF", &
747 r_val=dft_control%sccs_control%eps_scf)
748 CALL section_vals_val_get(sccs_section, "GAMMA", &
749 r_val=dft_control%sccs_control%gamma_solvent)
750 CALL section_vals_val_get(sccs_section, "MAX_ITER", &
751 i_val=dft_control%sccs_control%max_iter)
752 CALL section_vals_val_get(sccs_section, "MIXING", &
753 r_val=dft_control%sccs_control%mixing)
754 SELECT CASE (dft_control%sccs_control%method_id)
755 CASE (sccs_andreussi)
756 tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
757 CALL section_vals_val_get(tmp_section, "RHO_MAX", &
758 r_val=dft_control%sccs_control%rho_max)
759 CALL section_vals_val_get(tmp_section, "RHO_MIN", &
760 r_val=dft_control%sccs_control%rho_min)
761 IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
762 CALL cp_abort(__location__, &
763 "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
764 "Please, check your input!")
765 END IF
766 CALL cite_reference(andreussi2012)
767 CASE (sccs_fattebert_gygi)
768 tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
769 CALL section_vals_val_get(tmp_section, "BETA", &
770 r_val=dft_control%sccs_control%beta)
771 IF (dft_control%sccs_control%beta < 0.5_dp) THEN
772 CALL cp_abort(__location__, &
773 "A value smaller than 0.5 for the SCCS parameter beta "// &
774 "causes numerical problems. Please, check your input!")
775 END IF
776 CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
777 r_val=dft_control%sccs_control%rho_zero)
778 CALL cite_reference(fattebert2002)
779 CASE (sccs_saa_andreussi)
780 tmp_section => section_vals_get_subs_vals(sccs_section, "SAA_ANDREUSSI")
781 CALL section_vals_get(tmp_section, explicit=is_present)
782 IF (.NOT. is_present) THEN
783 CALL cp_abort(__location__, &
784 "SCCS method SAA_ANDREUSSI requires the "// &
785 "SAA_ANDREUSSI section.")
786 END IF
787 IF (.NOT. all(cell%perd == 1)) THEN
788 CALL cp_abort(__location__, &
789 "SCCS method SAA_ANDREUSSI is only implemented for "// &
790 "3D periodic calculations.")
791 END IF
792 CALL section_vals_val_get(tmp_section, "RHO_MAX", &
793 r_val=dft_control%sccs_control%rho_max)
794 CALL section_vals_val_get(tmp_section, "RHO_MIN", &
795 r_val=dft_control%sccs_control%rho_min)
796 IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
797 CALL cp_abort(__location__, &
798 "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
799 "Please, check your input!")
800 END IF
801 CALL section_vals_val_get(tmp_section, "F0", &
802 r_val=dft_control%sccs_control%f0)
803 CALL section_vals_val_get(tmp_section, "DELTA_ETA", &
804 r_val=dft_control%sccs_control%delta_eta)
805 CALL section_vals_val_get(tmp_section, "DELTA_ZETA", &
806 r_val=dft_control%sccs_control%delta_zeta)
807 CALL section_vals_val_get(tmp_section, "R_SOLV", &
808 r_val=dft_control%sccs_control%r_solv)
809 CALL section_vals_val_get(tmp_section, "ALPHA_ZETA", &
810 r_val=dft_control%sccs_control%alpha_zeta)
811 CALL cite_reference(andreussi2019)
812 CALL cite_reference(chai2025a)
813 CASE DEFAULT
814 cpabort("Invalid SCCS model specified. Please, check your input!")
815 END SELECT
816 CALL cite_reference(yin2017)
817 END IF
818 END IF
819
820 ! Read the planar counter charge section
821 tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_COUNTER_CHARGE")
822 CALL section_vals_get(tmp_section, explicit=is_present)
823 IF (is_present) THEN
824 ! Check section parameter if planar counter charge is activated
825 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
826 l_val=dft_control%do_pcc)
827 IF (dft_control%do_pcc) THEN
828 ALLOCATE (dft_control%pcc_control)
829 CALL section_vals_val_get(tmp_section, "DIST_EDGE", &
830 r_val=dft_control%pcc_control%dist_edge)
831 CALL section_vals_val_get(tmp_section, "GAU_C", &
832 r_val=dft_control%pcc_control%gau_c)
833 CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
834 i_val=dft_control%pcc_control%surf_normal)
835 END IF
836 END IF
837
838 ! Read the planar averaged Hartree potential section
839 tmp_section => section_vals_get_subs_vals(dft_section, "PLANAR_AVERAGED_V_HARTREE")
840 CALL section_vals_get(tmp_section, explicit=is_present)
841 IF (is_present) THEN
842 ! Check section parameter if the planar-averaged potential is activated
843 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
844 l_val=dft_control%do_paep)
845 IF (dft_control%do_paep) THEN
846 ALLOCATE (dft_control%paep_control)
847 CALL section_vals_val_get(tmp_section, "PARALLEL_PLANE", &
848 i_val=dft_control%paep_control%surf_normal)
849 END IF
850 END IF
851
852 ! ZMP added input sections
853 ! Read the external density input section
854 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
855 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
856
857 ! Read the external vxc input section
858 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
859 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
860
861 tmp_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
862 CALL section_vals_val_get(tmp_section, "EACH", i_val=dft_control%localize_each)
863
864 ! SMEAGOL interface
865 tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
866 CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
867
868 END SUBROUTINE read_dft_control
869
870! **************************************************************************************************
871!> \brief Reads the input and stores in the rixs_control_type
872!> \param rixs_control ...
873!> \param rixs_section ...
874!> \param qs_control ...
875! **************************************************************************************************
876 SUBROUTINE read_rixs_control(rixs_control, rixs_section, qs_control)
877 TYPE(rixs_control_type), POINTER :: rixs_control
878 TYPE(section_vals_type), POINTER :: rixs_section
879 TYPE(qs_control_type), POINTER :: qs_control
880
881 TYPE(section_vals_type), POINTER :: td_section, xas_section
882
883 CALL section_vals_val_get(rixs_section, "_SECTION_PARAMETERS_", l_val=rixs_control%enabled)
884
885 CALL section_vals_val_get(rixs_section, "CORE_STATES", i_val=rixs_control%core_states)
886 CALL section_vals_val_get(rixs_section, "VALENCE_STATES", i_val=rixs_control%valence_states)
887
888 td_section => section_vals_get_subs_vals(rixs_section, "TDDFPT")
889 CALL read_tddfpt2_control(rixs_control%tddfpt2_control, td_section, qs_control)
890
891 xas_section => section_vals_get_subs_vals(rixs_section, "XAS_TDP")
892 CALL read_xas_tdp_control(rixs_control%xas_tdp_control, xas_section)
893
894 END SUBROUTINE read_rixs_control
895
896! **************************************************************************************************
897!> \brief ...
898!> \param qs_control ...
899!> \param dft_section ...
900! **************************************************************************************************
901 SUBROUTINE read_mgrid_section(qs_control, dft_section)
902
903 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
904 TYPE(section_vals_type), POINTER :: dft_section
905
906 CHARACTER(len=*), PARAMETER :: routinen = 'read_mgrid_section'
907
908 INTEGER :: handle, igrid_level, interp_kind, &
909 ngrid_level
910 LOGICAL :: explicit, multigrid_set
911 REAL(dp) :: cutoff
912 REAL(dp), DIMENSION(:), POINTER :: cutofflist
913 TYPE(section_vals_type), POINTER :: interp_section, mgrid_section
914
915 CALL timeset(routinen, handle)
916
917 NULLIFY (interp_section, mgrid_section, cutofflist)
918 mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
919 interp_section => section_vals_get_subs_vals(mgrid_section, "INTERPOLATOR")
920
921 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
922 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
923 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
924 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
925 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
926 CALL section_vals_val_get(interp_section, "KIND", i_val=interp_kind)
927 IF (interp_kind /= pw_interp) qs_control%commensurate_mgrids = .true.
928 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
929 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
930 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
931 l_val=qs_control%skip_load_balance_distributed)
932
933 ! For SE and DFTB possibly override with new defaults
934 IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
935 ngrid_level = 1
936 multigrid_set = .false.
937 ! Override default cutoff value unless user specified an explicit argument..
938 CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
939 IF (.NOT. explicit) cutoff = 1.0_dp
940 END IF
941
942 ALLOCATE (qs_control%e_cutoff(ngrid_level))
943 qs_control%cutoff = cutoff
944
945 IF (multigrid_set) THEN
946 ! Read the values from input
947 IF (qs_control%commensurate_mgrids) THEN
948 cpabort("Do not specify cutoffs for the commensurate grids (NYI)")
949 END IF
950
951 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
952 IF (ASSOCIATED(cutofflist)) THEN
953 IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
954 cpabort("Number of multi-grids requested and number of cutoff values do not match")
955 END IF
956 DO igrid_level = 1, ngrid_level
957 qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
958 END DO
959 END IF
960 ! set cutoff to smallest value in multgrid available with >= cutoff
961 DO igrid_level = ngrid_level, 1, -1
962 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
963 qs_control%cutoff = qs_control%e_cutoff(igrid_level)
964 EXIT
965 END IF
966 ! set largest grid value to cutoff
967 IF (igrid_level == 1) THEN
968 qs_control%cutoff = qs_control%e_cutoff(1)
969 END IF
970 END DO
971 ELSE
972 IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
973 qs_control%e_cutoff(1) = qs_control%cutoff
974 DO igrid_level = 2, ngrid_level
975 qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
976 qs_control%progression_factor
977 END DO
978 END IF
979 ! check that multigrids are ordered
980 DO igrid_level = 2, ngrid_level
981 IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
982 cpabort("The cutoff values for the multi-grids are not ordered from large to small")
983 ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
984 cpabort("The same cutoff value was specified for two multi-grids")
985 END IF
986 END DO
987 CALL timestop(handle)
988 END SUBROUTINE read_mgrid_section
989
990! **************************************************************************************************
991!> \brief ...
992!> \param qs_control ...
993!> \param qs_section ...
994!> \param cell optional cell used to transform Cartesian input vectors
995! **************************************************************************************************
996 SUBROUTINE read_qs_section(qs_control, qs_section, cell)
997
998 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
999 TYPE(section_vals_type), POINTER :: qs_section
1000 TYPE(cell_type), OPTIONAL, POINTER :: cell
1001
1002 CHARACTER(len=*), PARAMETER :: routinen = 'read_qs_section'
1003
1004 CHARACTER(LEN=2) :: element_symbol
1005 CHARACTER(LEN=default_string_length) :: cval
1006 CHARACTER(LEN=default_string_length), &
1007 DIMENSION(:), POINTER :: clist
1008 INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
1009 ngauss, ngp, nrep, znum
1010 INTEGER, DIMENSION(:), POINTER :: tmplist
1011 LOGICAL :: dftb_scc_mixer_explicit, dftb_tblite_mixer_explicit, explicit, &
1012 tblite_reference_cli, tblite_reference_cli_section, tblite_section_active, was_present, &
1013 xtb_scc_mixer_explicit, xtb_tblite_mixer_explicit
1014 REAL(dp) :: tmp, tmpsqrt, value
1015 REAL(dp), POINTER :: scal(:)
1016 TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
1017 dftb_parameter, dftb_section, dftb_tblite_mixer, eeq_section, genpot_section, &
1018 lri_optbas_section, mull_section, nonbonded_section, s2_restraint_section, se_section, &
1019 xtb_parameter, xtb_section, xtb_tblite, xtb_tblite_mixer, xtb_tblite_ref_cli
1020
1021 CALL timeset(routinen, handle)
1022
1023 was_present = .false.
1024 NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
1025 se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
1026 cdft_control_section, genpot_section, eeq_section, dftb_tblite_mixer, &
1027 xtb_tblite_mixer, xtb_tblite_ref_cli)
1028
1029 mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
1030 ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
1031 s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
1032 se_section => section_vals_get_subs_vals(qs_section, "SE")
1033 dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
1034 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
1035 dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
1036 dftb_tblite_mixer => section_vals_get_subs_vals(dftb_section, "TBLITE_MIXER")
1037 xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
1038 eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
1039 lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
1040 cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
1041 nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
1042 genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
1043 xtb_tblite_mixer => section_vals_get_subs_vals(xtb_section, "TBLITE_MIXER")
1044 xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
1045 xtb_tblite_ref_cli => section_vals_get_subs_vals(xtb_tblite, "REFERENCE_CLI")
1046
1047 ! Setup all defaults values and overwrite input parameters
1048 ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
1049 CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
1050 tmpsqrt = sqrt(value) ! a trick to work around a NAG 5.1 optimizer bug
1051
1052 ! random choice ?
1053 qs_control%eps_core_charge = value/100.0_dp
1054 ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
1055 ! Can be significantly in error if not... requires fully new screening/pairlist procedures
1056 qs_control%eps_pgf_orb = tmpsqrt
1057 qs_control%eps_kg_orb = qs_control%eps_pgf_orb
1058 ! consistent since also a kind of overlap
1059 qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
1060 ! accuracy is basically set by the overlap, this sets an empirical shift
1061 qs_control%eps_ppl = 1.0e-2_dp
1062 !
1063 qs_control%gapw_control%eps_cpc = value
1064 ! expexted error in the density
1065 qs_control%eps_rho_gspace = value
1066 qs_control%eps_rho_rspace = value
1067 ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
1068 qs_control%eps_gvg_rspace = tmpsqrt
1069 !
1070 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
1071 IF (n_rep /= 0) THEN
1072 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
1073 END IF
1074 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
1075 IF (n_rep /= 0) THEN
1076 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
1077 END IF
1078 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
1079 IF (n_rep /= 0) THEN
1080 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
1081 END IF
1082 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
1083 IF (n_rep /= 0) THEN
1084 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
1085 qs_control%eps_kg_orb = sqrt(tmp)
1086 END IF
1087 CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
1088 IF (n_rep /= 0) THEN
1089 CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
1090 END IF
1091 CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
1092 IF (n_rep /= 0) THEN
1093 CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
1094 END IF
1095 CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
1096 IF (n_rep /= 0) THEN
1097 CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
1098 qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
1099 END IF
1100 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
1101 IF (n_rep /= 0) THEN
1102 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
1103 END IF
1104 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
1105 IF (n_rep /= 0) THEN
1106 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
1107 END IF
1108 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
1109 IF (n_rep /= 0) THEN
1110 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
1111 END IF
1112 CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
1113 IF (n_rep /= 0) THEN
1114 CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
1115 END IF
1116
1117 CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
1118 CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
1119 CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
1120 CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
1121 CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
1122 qs_control%gapw_control%alpha0_hard_from_input = .false.
1123 IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .true.
1124 CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
1125 CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
1126
1127 CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
1128
1129 CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
1130 CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
1131 CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
1132
1133 ! Logicals
1134 CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
1135 CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
1136 CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
1137 CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
1138 CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
1139
1140 ! Integers gapw
1141 CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
1142 CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
1143 CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
1144 CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
1145 ! GAPW 1c basis
1146 CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
1147 IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
1148 qs_control%gapw_control%eps_svd = max(qs_control%gapw_control%eps_svd, 1.e-12_dp)
1149 END IF
1150 ! GAPW accurate integration
1151 CALL section_vals_val_get(qs_section, "GAPW_ACCURATE_XCINT", l_val=qs_control%gapw_control%accurate_xcint)
1152 CALL section_vals_val_get(qs_section, "ALPHA_WEIGHTS", r_val=qs_control%gapw_control%aweights)
1153
1154 ! Integers grids
1155 CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
1156 SELECT CASE (itmp)
1157 CASE (do_pwgrid_spherical)
1158 qs_control%pw_grid_opt%spherical = .true.
1159 qs_control%pw_grid_opt%fullspace = .false.
1160 CASE (do_pwgrid_ns_fullspace)
1161 qs_control%pw_grid_opt%spherical = .false.
1162 qs_control%pw_grid_opt%fullspace = .true.
1163 CASE (do_pwgrid_ns_halfspace)
1164 qs_control%pw_grid_opt%spherical = .false.
1165 qs_control%pw_grid_opt%fullspace = .false.
1166 END SELECT
1167
1168 ! Method for PPL calculation
1169 CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
1170 qs_control%do_ppl_method = itmp
1171
1172 CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
1173 qs_control%pw_grid_opt%distribution_layout = tmplist
1174 CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
1175
1176 !Integers extrapolation
1177 CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
1178 CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
1179
1180 !Method
1181 CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
1182 qs_control%gapw = .false.
1183 qs_control%gapw_xc = .false.
1184 qs_control%gpw = .false.
1185 qs_control%pao = .false.
1186 qs_control%dftb = .false.
1187 qs_control%xtb = .false.
1188 qs_control%semi_empirical = .false.
1189 qs_control%ofgpw = .false.
1190 qs_control%lrigpw = .false.
1191 qs_control%rigpw = .false.
1192 SELECT CASE (qs_control%method_id)
1193 CASE (do_method_gapw)
1194 CALL cite_reference(lippert1999)
1195 CALL cite_reference(krack2000)
1196 qs_control%gapw = .true.
1197 CASE (do_method_gapw_xc)
1198 qs_control%gapw_xc = .true.
1199 CASE (do_method_gpw)
1200 CALL cite_reference(lippert1997)
1201 CALL cite_reference(vandevondele2005a)
1202 qs_control%gpw = .true.
1203 CASE (do_method_ofgpw)
1204 qs_control%ofgpw = .true.
1205 CASE (do_method_lrigpw)
1206 qs_control%lrigpw = .true.
1207 CASE (do_method_rigpw)
1208 qs_control%rigpw = .true.
1209 CASE (do_method_dftb)
1210 qs_control%dftb = .true.
1211 CALL cite_reference(porezag1995)
1212 CALL cite_reference(seifert1996)
1213 CASE (do_method_xtb)
1214 qs_control%xtb = .true.
1215 CALL cite_reference(grimme2017)
1216 CALL cite_reference(pracht2019)
1217 CASE (do_method_mndo)
1218 CALL cite_reference(dewar1977)
1219 qs_control%semi_empirical = .true.
1220 CASE (do_method_am1)
1221 CALL cite_reference(dewar1985)
1222 qs_control%semi_empirical = .true.
1223 CASE (do_method_pm3)
1224 CALL cite_reference(stewart1989)
1225 qs_control%semi_empirical = .true.
1226 CASE (do_method_pnnl)
1227 CALL cite_reference(schenter2008)
1228 qs_control%semi_empirical = .true.
1229 CASE (do_method_pm6)
1230 CALL cite_reference(stewart2007)
1231 qs_control%semi_empirical = .true.
1232 CASE (do_method_pm6fm)
1233 CALL cite_reference(vanvoorhis2015)
1234 qs_control%semi_empirical = .true.
1235 CASE (do_method_pdg)
1236 CALL cite_reference(repasky2002)
1237 qs_control%semi_empirical = .true.
1238 CASE (do_method_rm1)
1239 CALL cite_reference(rocha2006)
1240 qs_control%semi_empirical = .true.
1241 CASE (do_method_mndod)
1242 CALL cite_reference(dewar1977)
1243 CALL cite_reference(thiel1992)
1244 qs_control%semi_empirical = .true.
1245 END SELECT
1246
1247 CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
1248
1249 IF (qs_control%mulliken_restraint) THEN
1250 CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
1251 CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
1252 CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
1253 jj = 0
1254 DO k = 1, n_rep
1255 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1256 jj = jj + SIZE(tmplist)
1257 END DO
1258 qs_control%mulliken_restraint_control%natoms = jj
1259 IF (qs_control%mulliken_restraint_control%natoms < 1) THEN
1260 cpabort("Need at least 1 atom to use mulliken constraints")
1261 END IF
1262 ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
1263 jj = 0
1264 DO k = 1, n_rep
1265 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
1266 DO j = 1, SIZE(tmplist)
1267 jj = jj + 1
1268 qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
1269 END DO
1270 END DO
1271 END IF
1272 CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
1273 IF (qs_control%ddapc_restraint) THEN
1274 ALLOCATE (qs_control%ddapc_restraint_control(nrep))
1275 CALL read_ddapc_section(qs_control, qs_section=qs_section)
1276 qs_control%ddapc_restraint_is_spin = .false.
1277 qs_control%ddapc_explicit_potential = .false.
1278 END IF
1279
1280 CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1281 IF (qs_control%s2_restraint) THEN
1282 CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1283 r_val=qs_control%s2_restraint_control%strength)
1284 CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1285 r_val=qs_control%s2_restraint_control%target)
1286 CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1287 i_val=qs_control%s2_restraint_control%functional_form)
1288 END IF
1289
1290 CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1291 IF (qs_control%cdft) THEN
1292 CALL read_cdft_control_section(qs_control, cdft_control_section)
1293 END IF
1294
1295 ! Semi-empirical code
1296 IF (qs_control%semi_empirical) THEN
1297 CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1298 l_val=qs_control%se_control%orthogonal_basis)
1299 CALL section_vals_val_get(se_section, "DELTA", &
1300 r_val=qs_control%se_control%delta)
1301 CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1302 l_val=qs_control%se_control%analytical_gradients)
1303 CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1304 l_val=qs_control%se_control%force_kdsod_EX)
1305 ! Integral Screening
1306 CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1307 i_val=qs_control%se_control%integral_screening)
1308 IF (qs_control%method_id == do_method_pnnl) THEN
1309 IF (qs_control%se_control%integral_screening /= do_se_is_slater) THEN
1310 CALL cp_warn(__location__, &
1311 "PNNL semi-empirical parameterization supports only the Slater type "// &
1312 "integral scheme. Revert to Slater and continue the calculation.")
1313 END IF
1314 qs_control%se_control%integral_screening = do_se_is_slater
1315 END IF
1316 ! Global Arrays variable
1317 CALL section_vals_val_get(se_section, "GA%NCELLS", &
1318 i_val=qs_control%se_control%ga_ncells)
1319 ! Long-Range correction
1320 CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1321 r_val=qs_control%se_control%cutoff_lrc)
1322 qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1323 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1324 explicit=explicit)
1325 IF (explicit) THEN
1326 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1327 r_val=qs_control%se_control%taper_lrc)
1328 END IF
1329 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1330 r_val=qs_control%se_control%range_lrc)
1331 ! Coulomb
1332 CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1333 r_val=qs_control%se_control%cutoff_cou)
1334 qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1335 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1336 explicit=explicit)
1337 IF (explicit) THEN
1338 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1339 r_val=qs_control%se_control%taper_cou)
1340 END IF
1341 CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1342 r_val=qs_control%se_control%range_cou)
1343 ! Exchange
1344 CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1345 r_val=qs_control%se_control%cutoff_exc)
1346 qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1347 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1348 explicit=explicit)
1349 IF (explicit) THEN
1350 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1351 r_val=qs_control%se_control%taper_exc)
1352 END IF
1353 CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1354 r_val=qs_control%se_control%range_exc)
1355 ! Screening (only if the integral scheme is of dumped type)
1356 IF (qs_control%se_control%integral_screening == do_se_is_kdso_d) THEN
1357 CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1358 r_val=qs_control%se_control%taper_scr)
1359 CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1360 r_val=qs_control%se_control%range_scr)
1361 END IF
1362 ! Periodic Type Calculation
1363 CALL section_vals_val_get(se_section, "PERIODIC", &
1364 i_val=qs_control%se_control%periodic_type)
1365 SELECT CASE (qs_control%se_control%periodic_type)
1366 CASE (do_se_lr_none)
1367 qs_control%se_control%do_ewald = .false.
1368 qs_control%se_control%do_ewald_r3 = .false.
1369 qs_control%se_control%do_ewald_gks = .false.
1370 CASE (do_se_lr_ewald)
1371 qs_control%se_control%do_ewald = .true.
1372 qs_control%se_control%do_ewald_r3 = .false.
1373 qs_control%se_control%do_ewald_gks = .false.
1374 CASE (do_se_lr_ewald_gks)
1375 qs_control%se_control%do_ewald = .false.
1376 qs_control%se_control%do_ewald_r3 = .false.
1377 qs_control%se_control%do_ewald_gks = .true.
1378 IF (qs_control%method_id /= do_method_pnnl) THEN
1379 CALL cp_abort(__location__, &
1380 "A periodic semi-empirical calculation was requested with a long-range "// &
1381 "summation on the single integral evaluation. This scheme is supported "// &
1382 "only by the PNNL parameterization.")
1383 END IF
1384 CASE (do_se_lr_ewald_r3)
1385 qs_control%se_control%do_ewald = .true.
1386 qs_control%se_control%do_ewald_r3 = .true.
1387 qs_control%se_control%do_ewald_gks = .false.
1388 IF (qs_control%se_control%integral_screening /= do_se_is_kdso) THEN
1389 CALL cp_abort(__location__, &
1390 "A periodic semi-empirical calculation was requested with a long-range "// &
1391 "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1392 "with the integral screening chosen. The only integral screening supported "// &
1393 "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1394 END IF
1395 END SELECT
1396
1397 ! dispersion pair potentials
1398 CALL section_vals_val_get(se_section, "DISPERSION", &
1399 l_val=qs_control%se_control%dispersion)
1400 CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1401 r_val=qs_control%se_control%rcdisp)
1402 CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1403 r_val=qs_control%se_control%epscn)
1404 CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1405 qs_control%se_control%sd3(1) = scal(1)
1406 qs_control%se_control%sd3(2) = scal(2)
1407 qs_control%se_control%sd3(3) = scal(3)
1408 CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1409 c_val=qs_control%se_control%dispersion_parameter_file)
1410
1411 ! Stop the execution for non-implemented features
1412 IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1413 cpabort("EWALD_R3 not implemented yet!")
1414 END IF
1415
1416 IF (qs_control%method_id == do_method_mndo .OR. &
1417 qs_control%method_id == do_method_am1 .OR. &
1418 qs_control%method_id == do_method_mndod .OR. &
1419 qs_control%method_id == do_method_pdg .OR. &
1420 qs_control%method_id == do_method_pm3 .OR. &
1421 qs_control%method_id == do_method_pm6 .OR. &
1422 qs_control%method_id == do_method_pm6fm .OR. &
1423 qs_control%method_id == do_method_pnnl .OR. &
1424 qs_control%method_id == do_method_rm1) THEN
1425 qs_control%se_control%orthogonal_basis = .true.
1426 END IF
1427 END IF
1428
1429 ! DFTB code
1430 IF (qs_control%dftb) THEN
1431 CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1432 l_val=qs_control%dftb_control%orthogonal_basis)
1433 CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1434 l_val=qs_control%dftb_control%self_consistent)
1435 CALL section_vals_val_get(dftb_section, "DISPERSION", &
1436 l_val=qs_control%dftb_control%dispersion)
1437 CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1438 l_val=qs_control%dftb_control%dftb3_diagonal)
1439 CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1440 l_val=qs_control%dftb_control%hb_sr_damp)
1441 CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1442 explicit=dftb_scc_mixer_explicit)
1443 CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
1444 i_val=qs_control%dftb_control%tblite_scc_mixer)
1445 CALL section_vals_get(dftb_tblite_mixer, explicit=dftb_tblite_mixer_explicit)
1446 CALL read_tblite_mixer_section(dftb_tblite_mixer, &
1447 qs_control%dftb_control%tblite_mixer_iterations, &
1448 qs_control%dftb_control%tblite_mixer_memory, &
1449 qs_control%dftb_control%tblite_mixer_solver, &
1450 qs_control%dftb_control%tblite_mixer_damping, &
1451 qs_control%dftb_control%tblite_mixer_omega0, &
1452 qs_control%dftb_control%tblite_mixer_min_weight, &
1453 qs_control%dftb_control%tblite_mixer_max_weight, &
1454 qs_control%dftb_control%tblite_mixer_weight_factor, &
1455 "DFTB/TBLITE_MIXER")
1456 IF (qs_control%do_ls_scf) THEN
1457 IF (dftb_scc_mixer_explicit .AND. &
1458 qs_control%dftb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1459 CALL cp_warn(__location__, &
1460 "DFTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1461 "the density matrix directly.")
1462 END IF
1463 IF (dftb_tblite_mixer_explicit) THEN
1464 CALL cp_warn(__location__, &
1465 "DFTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1466 "the density-matrix optimization.")
1467 END IF
1468 qs_control%dftb_control%tblite_scc_mixer = tblite_scc_mixer_none
1469 END IF
1470 IF (qs_control%dftb_control%tblite_mixer_damping <= 0.0_dp) THEN
1471 cpabort("DFTB/TBLITE_MIXER/DAMPING must be positive")
1472 END IF
1473 CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1474 r_val=qs_control%dftb_control%eps_disp)
1475 CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1476 IF (explicit) THEN
1477 CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1478 l_val=qs_control%dftb_control%do_ewald)
1479 ELSE
1480 qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1481 END IF
1482 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1483 c_val=qs_control%dftb_control%sk_file_path)
1484 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1485 c_val=qs_control%dftb_control%sk_file_list)
1486 CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1487 r_val=qs_control%dftb_control%hb_sr_para)
1488 CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1489 ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1490 DO k = 1, n_var
1491 CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1492 c_vals=clist)
1493 qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1494 END DO
1495 ! Dispersion type
1496 CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1497 i_val=qs_control%dftb_control%dispersion_type)
1498 CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1499 c_val=qs_control%dftb_control%uff_force_field)
1500 ! D3 Dispersion
1501 CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1502 r_val=qs_control%dftb_control%rcdisp)
1503 CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1504 r_val=qs_control%dftb_control%epscn)
1505 CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1506 r_val=qs_control%dftb_control%exp_pre)
1507 CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1508 r_val=qs_control%dftb_control%scaling)
1509 CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1510 qs_control%dftb_control%sd3(1) = scal(1)
1511 qs_control%dftb_control%sd3(2) = scal(2)
1512 qs_control%dftb_control%sd3(3) = scal(3)
1513 CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1514 qs_control%dftb_control%sd3bj(1) = scal(1)
1515 qs_control%dftb_control%sd3bj(2) = scal(2)
1516 qs_control%dftb_control%sd3bj(3) = scal(3)
1517 qs_control%dftb_control%sd3bj(4) = scal(4)
1518 CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1519 c_val=qs_control%dftb_control%dispersion_parameter_file)
1520
1521 IF (qs_control%dftb_control%dispersion) CALL cite_reference(zhechkov2005)
1522 IF (qs_control%dftb_control%self_consistent) CALL cite_reference(elstner1998)
1523 IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(hu2007)
1524 END IF
1525
1526 ! xTB code
1527 IF (qs_control%xtb) THEN
1528 CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1529 CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", l_val=tblite_section_active)
1530 qs_control%xtb_control%do_tblite = (qs_control%xtb_control%gfn_type == gfn_tblite)
1531 IF (qs_control%xtb_control%do_tblite) THEN
1532 IF (.NOT. tblite_section_active) THEN
1533 cpabort("XTB/GFN_TYPE TBLITE requires an XTB/TBLITE section")
1534 END IF
1535 ! The CP2K-internal GFN1 defaults are still used to initialize shared xTB fields.
1536 qs_control%xtb_control%gfn_type = gfn1xtb
1537 ELSE IF (tblite_section_active) THEN
1538 cpabort("The XTB/TBLITE section requires XTB/GFN_TYPE TBLITE")
1539 END IF
1540 CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1541 explicit=xtb_scc_mixer_explicit)
1542 CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
1543 i_val=qs_control%xtb_control%tblite_scc_mixer)
1544 CALL section_vals_get(xtb_tblite_mixer, explicit=xtb_tblite_mixer_explicit)
1545 CALL read_tblite_mixer_section(xtb_tblite_mixer, &
1546 qs_control%xtb_control%tblite_mixer_iterations, &
1547 qs_control%xtb_control%tblite_mixer_memory, &
1548 qs_control%xtb_control%tblite_mixer_solver, &
1549 qs_control%xtb_control%tblite_mixer_damping, &
1550 qs_control%xtb_control%tblite_mixer_omega0, &
1551 qs_control%xtb_control%tblite_mixer_min_weight, &
1552 qs_control%xtb_control%tblite_mixer_max_weight, &
1553 qs_control%xtb_control%tblite_mixer_weight_factor, &
1554 "XTB/TBLITE_MIXER")
1555 IF (xtb_tblite_mixer_explicit) THEN
1556 CALL section_vals_val_get(xtb_tblite_mixer, "DAMPING", &
1557 explicit=qs_control%xtb_control%tblite_mixer_damping_explicit)
1558 END IF
1559 IF ((.NOT. qs_control%xtb_control%do_tblite) .AND. &
1560 qs_control%xtb_control%gfn_type == 0) THEN
1561 IF (xtb_scc_mixer_explicit .AND. &
1562 qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_auto .AND. &
1563 qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1564 CALL cp_warn(__location__, &
1565 "XTB/SCC_MIXER is reset to NONE for CP2K-internal GFN0-xTB; "// &
1566 "GFN0-xTB has no SCC variables to mix.")
1567 END IF
1568 IF (xtb_tblite_mixer_explicit) THEN
1569 CALL cp_warn(__location__, &
1570 "XTB/TBLITE_MIXER settings are ignored for CP2K-internal GFN0-xTB; "// &
1571 "GFN0-xTB has no SCC variables to mix.")
1572 END IF
1573 qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1574 END IF
1575 IF (qs_control%do_ls_scf) THEN
1576 IF (xtb_scc_mixer_explicit .AND. &
1577 qs_control%xtb_control%tblite_scc_mixer /= tblite_scc_mixer_none) THEN
1578 CALL cp_warn(__location__, &
1579 "XTB/SCC_MIXER is reset to NONE with QS/LS_SCF; LS_SCF optimizes "// &
1580 "the density matrix directly.")
1581 END IF
1582 IF (xtb_tblite_mixer_explicit) THEN
1583 CALL cp_warn(__location__, &
1584 "XTB/TBLITE_MIXER settings are ignored with QS/LS_SCF; LS_SCF controls "// &
1585 "the density-matrix optimization.")
1586 END IF
1587 qs_control%xtb_control%tblite_scc_mixer = tblite_scc_mixer_none
1588 END IF
1589 IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) THEN
1590 cpabort("XTB/TBLITE_MIXER/DAMPING must be positive")
1591 END IF
1592 CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1593 IF (explicit) THEN
1594 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1595 l_val=qs_control%xtb_control%do_ewald)
1596 ELSE
1597 qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1598 END IF
1599 ! Spin Polarisation
1600 CALL section_vals_val_get(xtb_section, "SPIN_POLARISATION", &
1601 l_val=qs_control%xtb_control%do_spinpol)
1602 ! vdW
1603 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1604 IF (explicit) THEN
1605 CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1606 CALL uppercase(cval)
1607 SELECT CASE (cval)
1608 CASE ("NONE")
1609 qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1610 CASE ("DFTD3")
1611 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1612 CASE ("DFTD4")
1613 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1614 CASE DEFAULT
1615 cpabort("vdW type")
1616 END SELECT
1617 ELSE
1618 SELECT CASE (qs_control%xtb_control%gfn_type)
1619 CASE (0)
1620 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1621 CASE (1)
1622 qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1623 CASE (2)
1624 qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1625 cpabort("gfn2-xtb tbd")
1626 CASE DEFAULT
1627 cpabort("GFN type")
1628 END SELECT
1629 END IF
1630 !
1631 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1632 qs_control%xtb_control%sto_ng = ngauss
1633 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1634 qs_control%xtb_control%h_sto_ng = ngauss
1635 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1636 c_val=qs_control%xtb_control%parameter_file_path)
1637 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1638 IF (explicit) THEN
1639 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1640 c_val=qs_control%xtb_control%parameter_file_name)
1641 ELSE
1642 SELECT CASE (qs_control%xtb_control%gfn_type)
1643 CASE (0)
1644 qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1645 CASE (1)
1646 qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1647 CASE (2)
1648 cpabort("gfn2-xtb tbd")
1649 CASE DEFAULT
1650 cpabort("GFN type")
1651 END SELECT
1652 END IF
1653 !
1654 CALL section_vals_val_get(xtb_parameter, "SPINPOL_PARAM_FILE_NAME", &
1655 c_val=qs_control%xtb_control%spinpol_param_file_name)
1656 ! D3 Dispersion
1657 CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1658 r_val=qs_control%xtb_control%rcdisp)
1659 CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1660 r_val=qs_control%xtb_control%epscn)
1661 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1662 IF (explicit) THEN
1663 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1664 qs_control%xtb_control%s6 = scal(1)
1665 qs_control%xtb_control%s8 = scal(2)
1666 ELSE
1667 SELECT CASE (qs_control%xtb_control%gfn_type)
1668 CASE (0)
1669 qs_control%xtb_control%s6 = 1.00_dp
1670 qs_control%xtb_control%s8 = 2.85_dp
1671 CASE (1)
1672 qs_control%xtb_control%s6 = 1.00_dp
1673 qs_control%xtb_control%s8 = 2.40_dp
1674 CASE (2)
1675 cpabort("gfn2-xtb tbd")
1676 CASE DEFAULT
1677 cpabort("GFN type")
1678 END SELECT
1679 END IF
1680 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1681 IF (explicit) THEN
1682 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1683 qs_control%xtb_control%a1 = scal(1)
1684 qs_control%xtb_control%a2 = scal(2)
1685 ELSE
1686 SELECT CASE (qs_control%xtb_control%gfn_type)
1687 CASE (0)
1688 qs_control%xtb_control%a1 = 0.80_dp
1689 qs_control%xtb_control%a2 = 4.60_dp
1690 CASE (1)
1691 qs_control%xtb_control%a1 = 0.63_dp
1692 qs_control%xtb_control%a2 = 5.00_dp
1693 CASE (2)
1694 cpabort("gfn2-xtb tbd")
1695 CASE DEFAULT
1696 cpabort("GFN type")
1697 END SELECT
1698 END IF
1699 CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1700 c_val=qs_control%xtb_control%dispersion_parameter_file)
1701 ! global parameters
1702 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1703 IF (explicit) THEN
1704 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1705 qs_control%xtb_control%ks = scal(1)
1706 qs_control%xtb_control%kp = scal(2)
1707 qs_control%xtb_control%kd = scal(3)
1708 qs_control%xtb_control%ksp = scal(4)
1709 qs_control%xtb_control%k2sh = scal(5)
1710 IF (qs_control%xtb_control%gfn_type == 0) THEN
1711 ! enforce ksp for gfn0
1712 qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1713 END IF
1714 ELSE
1715 SELECT CASE (qs_control%xtb_control%gfn_type)
1716 CASE (0)
1717 qs_control%xtb_control%ks = 2.00_dp
1718 qs_control%xtb_control%kp = 2.4868_dp
1719 qs_control%xtb_control%kd = 2.27_dp
1720 qs_control%xtb_control%ksp = 2.2434_dp
1721 qs_control%xtb_control%k2sh = 1.1241_dp
1722 CASE (1)
1723 qs_control%xtb_control%ks = 1.85_dp
1724 qs_control%xtb_control%kp = 2.25_dp
1725 qs_control%xtb_control%kd = 2.00_dp
1726 qs_control%xtb_control%ksp = 2.08_dp
1727 qs_control%xtb_control%k2sh = 2.85_dp
1728 CASE (2)
1729 cpabort("gfn2-xtb tbd")
1730 CASE DEFAULT
1731 cpabort("GFN type")
1732 END SELECT
1733 END IF
1734 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1735 IF (explicit) THEN
1736 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1737 qs_control%xtb_control%kg = scal(1)
1738 qs_control%xtb_control%kf = scal(2)
1739 ELSE
1740 SELECT CASE (qs_control%xtb_control%gfn_type)
1741 CASE (0)
1742 qs_control%xtb_control%kg = 2.00_dp
1743 qs_control%xtb_control%kf = 1.50_dp
1744 CASE (1)
1745 qs_control%xtb_control%kg = 2.00_dp
1746 qs_control%xtb_control%kf = 1.50_dp
1747 CASE (2)
1748 cpabort("gfn2-xtb tbd")
1749 CASE DEFAULT
1750 cpabort("GFN type")
1751 END SELECT
1752 END IF
1753 CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1754 qs_control%xtb_control%kcns = scal(1)
1755 qs_control%xtb_control%kcnp = scal(2)
1756 qs_control%xtb_control%kcnd = scal(3)
1757 !
1758 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1759 IF (explicit) THEN
1760 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1761 SELECT CASE (qs_control%xtb_control%gfn_type)
1762 CASE (0)
1763 qs_control%xtb_control%ksen = scal(1)
1764 qs_control%xtb_control%kpen = scal(2)
1765 qs_control%xtb_control%kden = scal(3)
1766 CASE (1)
1767 qs_control%xtb_control%ken = scal(1)
1768 CASE (2)
1769 cpabort("gfn2-xtb tbd")
1770 CASE DEFAULT
1771 cpabort("GFN type")
1772 END SELECT
1773 ELSE
1774 SELECT CASE (qs_control%xtb_control%gfn_type)
1775 CASE (0)
1776 qs_control%xtb_control%ksen = 0.006_dp
1777 qs_control%xtb_control%kpen = -0.001_dp
1778 qs_control%xtb_control%kden = -0.002_dp
1779 CASE (1)
1780 qs_control%xtb_control%ken = -0.007_dp
1781 CASE (2)
1782 cpabort("gfn2-xtb tbd")
1783 CASE DEFAULT
1784 cpabort("GFN type")
1785 END SELECT
1786 END IF
1787 ! ben
1788 CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1789 qs_control%xtb_control%ben = scal(1)
1790 ! enscale (hidden parameter in repulsion
1791 CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1792 IF (explicit) THEN
1793 CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1794 r_val=qs_control%xtb_control%enscale)
1795 ELSE
1796 SELECT CASE (qs_control%xtb_control%gfn_type)
1797 CASE (0)
1798 qs_control%xtb_control%enscale = -0.09_dp
1799 CASE (1)
1800 qs_control%xtb_control%enscale = 0._dp
1801 CASE (2)
1802 cpabort("gfn2-xtb tbd")
1803 CASE DEFAULT
1804 cpabort("GFN type")
1805 END SELECT
1806 END IF
1807 ! XB
1808 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1809 l_val=qs_control%xtb_control%xb_interaction)
1810 CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1811 qs_control%xtb_control%kxr = scal(1)
1812 qs_control%xtb_control%kx2 = scal(2)
1813 ! NONBONDED interactions
1814 CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1815 l_val=qs_control%xtb_control%do_nonbonded)
1816 CALL section_vals_get(nonbonded_section, explicit=explicit)
1817 IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1818 CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1819 IF (explicit) THEN
1820 CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.true.)
1821 CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1822 END IF
1823 END IF !nonbonded
1824 CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1825 r_val=qs_control%xtb_control%eps_pair)
1826 ! SR Coulomb
1827 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1828 qs_control%xtb_control%coulomb_sr_cut = scal(1)
1829 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1830 qs_control%xtb_control%coulomb_sr_eps = scal(1)
1831 ! XB_radius
1832 CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1833 ! Kab
1834 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1835 ! Coulomb
1836 SELECT CASE (qs_control%xtb_control%gfn_type)
1837 CASE (0)
1838 qs_control%xtb_control%coulomb_interaction = .false.
1839 qs_control%xtb_control%coulomb_lr = .false.
1840 qs_control%xtb_control%tb3_interaction = .false.
1841 qs_control%xtb_control%check_atomic_charges = .false.
1842 CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1843 l_val=qs_control%xtb_control%var_dipole)
1844 CASE (1)
1845 ! For debugging purposes
1846 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1847 l_val=qs_control%xtb_control%coulomb_interaction)
1848 CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1849 l_val=qs_control%xtb_control%coulomb_lr)
1850 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1851 l_val=qs_control%xtb_control%tb3_interaction)
1852 ! Check for bad atomic charges
1853 CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1854 l_val=qs_control%xtb_control%check_atomic_charges)
1855 qs_control%xtb_control%var_dipole = .false.
1856 CASE (2)
1857 cpabort("gfn2-xtb tbd")
1858 CASE DEFAULT
1859 cpabort("GFN type")
1860 END SELECT
1861 qs_control%xtb_control%kab_nval = n_rep
1862 IF (n_rep > 0) THEN
1863 ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1864 ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1865 ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1866 DO j = 1, n_rep
1867 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1868 qs_control%xtb_control%kab_param(1, j) = clist(1)
1869 CALL get_ptable_info(clist(1), &
1870 ielement=qs_control%xtb_control%kab_types(1, j))
1871 qs_control%xtb_control%kab_param(2, j) = clist(2)
1872 CALL get_ptable_info(clist(2), &
1873 ielement=qs_control%xtb_control%kab_types(2, j))
1874 qs_control%xtb_control%kab_param(3, j) = clist(3)
1875 READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1876 END DO
1877 END IF
1878
1879 ! Spin Polarisation
1880 CALL section_vals_val_get(xtb_parameter, "SPIN_POL_PARAM", n_rep_val=n_rep)
1881 IF (n_rep > 0) THEN
1882 ALLOCATE (qs_control%xtb_control%spinpol_type(n_rep))
1883 ALLOCATE (qs_control%xtb_control%spinpol_vals(6, n_rep))
1884 DO j = 1, n_rep
1885 CALL section_vals_val_get(xtb_parameter, "SPIN_POL_PARAM", i_rep_val=j, c_vals=clist)
1886 READ (clist(1), '(A)') cval
1887 element_symbol = adjustl(trim(cval))
1888 CALL get_ptable_info(element_symbol, znum)
1889 qs_control%xtb_control%spinpol_type(j) = znum
1890 READ (clist(2), '(F20.8)') qs_control%xtb_control%spinpol_vals(1, j)
1891 READ (clist(3), '(F20.8)') qs_control%xtb_control%spinpol_vals(2, j)
1892 READ (clist(4), '(F20.8)') qs_control%xtb_control%spinpol_vals(3, j)
1893 READ (clist(5), '(F20.8)') qs_control%xtb_control%spinpol_vals(4, j)
1894 READ (clist(6), '(F20.8)') qs_control%xtb_control%spinpol_vals(5, j)
1895 READ (clist(7), '(F20.8)') qs_control%xtb_control%spinpol_vals(6, j)
1896 END DO
1897 END IF
1898
1899 IF (qs_control%xtb_control%gfn_type == 0) THEN
1900 CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1901 qs_control%xtb_control%ksrb = scal(1)
1902 qs_control%xtb_control%esrb = scal(2)
1903 qs_control%xtb_control%gscal = scal(3)
1904 qs_control%xtb_control%c1srb = scal(4)
1905 qs_control%xtb_control%c2srb = scal(5)
1906 qs_control%xtb_control%shift = scal(6)
1907 END IF
1908
1909 CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1910 CALL uppercase(cval)
1911 SELECT CASE (trim(cval))
1912 CASE ("SELECT")
1913 qs_control%xtb_control%enshift_type = 0
1914 CASE ("MOLECULE")
1915 qs_control%xtb_control%enshift_type = 1
1916 CASE ("CRYSTAL")
1917 qs_control%xtb_control%enshift_type = 2
1918 CASE DEFAULT
1919 cpabort("Unknown value for EN_SHIFT_TYPE")
1920 END SELECT
1921
1922 ! EEQ solver params
1923 CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1924 END IF
1925
1926 ! Optimize LRI basis set
1927 CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1928
1929 ! Use tblite if selected through XTB/GFN_TYPE TBLITE.
1930 IF (qs_control%xtb_control%do_tblite) THEN
1931 CALL section_vals_val_get(xtb_tblite, "METHOD", &
1932 i_val=qs_control%xtb_control%tblite_method)
1933 CALL section_vals_val_get(xtb_tblite, "PARAM", &
1934 c_val=qs_control%xtb_control%tblite_param_file)
1935 CALL section_vals_val_get(xtb_tblite, "ACCURACY", &
1936 r_val=qs_control%xtb_control%tblite_accuracy)
1937 IF (qs_control%xtb_control%tblite_accuracy <= 0.0_dp) THEN
1938 cpabort("XTB/TBLITE/ACCURACY must be positive")
1939 END IF
1940 IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) THEN
1941 cpabort("XTB/TBLITE_MIXER/DAMPING must be positive")
1942 END IF
1943 CALL section_vals_val_get(xtb_tblite, "REFERENCE_CLI", l_val=tblite_reference_cli)
1944 CALL section_vals_get(xtb_tblite_ref_cli, explicit=tblite_reference_cli_section)
1945 IF (tblite_reference_cli .AND. (.NOT. tblite_reference_cli_section)) THEN
1946 cpabort("XTB/TBLITE/REFERENCE_CLI keyword requires an XTB/TBLITE/REFERENCE_CLI section")
1947 END IF
1948 IF (tblite_reference_cli .OR. tblite_reference_cli_section) THEN
1949 CALL read_xtb_reference_cli_section(xtb_tblite_ref_cli, qs_control%xtb_control%reference_cli, cell)
1950 qs_control%xtb_control%reference_cli%enabled = .true.
1951 END IF
1952 CALL cite_reference(katbashev2025)
1953 ! tblite handles periodic long-range terms internally from the CP2K cell periodicity.
1954 ! Keep xtb_control%do_ewald as read above from XTB/DO_EWALD or SUBSYS/CELL/PERIODIC,
1955 ! matching the DFTB and CP2K-internal xTB setup.
1956 END IF
1957
1958 CALL timestop(handle)
1959 END SUBROUTINE read_qs_section
1960
1961! **************************************************************************************************
1962!> \brief Read a TBLITE_MIXER section.
1963!> \param mixer_section input section
1964!> \param iterations tblite SCC iteration limit
1965!> \param memory Broyden history length
1966!> \param solver native tblite electronic solver id
1967!> \param damping mixer damping parameter
1968!> \param omega0 Broyden regularization weight
1969!> \param min_weight minimum dynamic Broyden weight
1970!> \param max_weight maximum dynamic Broyden weight
1971!> \param weight_factor residual-to-weight scaling factor
1972!> \param section_name diagnostic section name
1973! **************************************************************************************************
1974 SUBROUTINE read_tblite_mixer_section(mixer_section, iterations, memory, solver, damping, omega0, min_weight, &
1975 max_weight, weight_factor, section_name)
1976 TYPE(section_vals_type), POINTER :: mixer_section
1977 INTEGER, INTENT(INOUT) :: iterations, memory, solver
1978 REAL(kind=dp), INTENT(INOUT) :: damping, omega0, min_weight, max_weight, &
1979 weight_factor
1980 CHARACTER(LEN=*), INTENT(IN) :: section_name
1981
1982 LOGICAL :: explicit, memory_explicit
1983
1984 CALL section_vals_get(mixer_section, explicit=explicit)
1985 IF (.NOT. explicit) RETURN
1986
1987 CALL section_vals_val_get(mixer_section, "ITERATIONS", i_val=iterations)
1988 CALL section_vals_val_get(mixer_section, "MEMORY", explicit=memory_explicit)
1989 IF (memory_explicit) CALL section_vals_val_get(mixer_section, "MEMORY", i_val=memory)
1990 IF (.NOT. memory_explicit .OR. memory == tblite_mixer_memory_inherit) THEN
1991 memory = iterations
1992 END IF
1993 CALL section_vals_val_get(mixer_section, "SOLVER", i_val=solver)
1994 CALL section_vals_val_get(mixer_section, "DAMPING", r_val=damping)
1995 CALL section_vals_val_get(mixer_section, "OMEGA0", r_val=omega0)
1996 CALL section_vals_val_get(mixer_section, "MIN_WEIGHT", r_val=min_weight)
1997 CALL section_vals_val_get(mixer_section, "MAX_WEIGHT", r_val=max_weight)
1998 CALL section_vals_val_get(mixer_section, "WEIGHT_FACTOR", r_val=weight_factor)
1999
2000 IF (iterations < 1) cpabort(trim(section_name)//"/ITERATIONS must be positive")
2001 IF (memory < 1) cpabort(trim(section_name)//"/MEMORY must be positive")
2002 SELECT CASE (solver)
2003 CASE (tblite_solver_gvd, tblite_solver_gvr)
2004 CASE DEFAULT
2005 cpabort(trim(section_name)//"/SOLVER must be GVD or GVR")
2006 END SELECT
2007 IF (damping <= 0.0_dp) cpabort(trim(section_name)//"/DAMPING must be positive")
2008 IF (omega0 <= 0.0_dp) cpabort(trim(section_name)//"/OMEGA0 must be positive")
2009 IF (min_weight <= 0.0_dp) cpabort(trim(section_name)//"/MIN_WEIGHT must be positive")
2010 IF (max_weight <= 0.0_dp) cpabort(trim(section_name)//"/MAX_WEIGHT must be positive")
2011 IF (max_weight < min_weight) THEN
2012 cpabort(trim(section_name)//"/MAX_WEIGHT must not be smaller than MIN_WEIGHT")
2013 END IF
2014 IF (weight_factor <= 0.0_dp) cpabort(trim(section_name)//"/WEIGHT_FACTOR must be positive")
2015
2016 END SUBROUTINE read_tblite_mixer_section
2017
2018! **************************************************************************************************
2019!> \brief Read native tblite CLI reference options.
2020!> \param ref_cli_section input section
2021!> \param ref_cli reference CLI control data
2022!> \param cell optional cell used to transform Cartesian input vectors
2023! **************************************************************************************************
2024 SUBROUTINE read_xtb_reference_cli_section(ref_cli_section, ref_cli, cell)
2025 TYPE(section_vals_type), POINTER :: ref_cli_section
2026 TYPE(xtb_reference_cli_type), INTENT(INOUT) :: ref_cli
2027 TYPE(cell_type), OPTIONAL, POINTER :: cell
2028
2029 REAL(kind=dp), DIMENSION(:), POINTER :: efield
2030 TYPE(section_vals_type), POINTER :: fit_section, guess_section, &
2031 param_section, solvation_section, &
2032 tagdiff_section
2033
2034 CALL section_vals_val_get(ref_cli_section, "_SECTION_PARAMETERS_", l_val=ref_cli%enabled)
2035 CALL section_vals_val_get(ref_cli_section, "PROGRAM_NAME", c_val=ref_cli%program_name)
2036 CALL section_vals_val_get(ref_cli_section, "GUESS", i_val=ref_cli%guess)
2037 CALL section_vals_val_get(ref_cli_section, "WORK_DIRECTORY", c_val=ref_cli%work_directory)
2038 CALL section_vals_val_get(ref_cli_section, "PREFIX", c_val=ref_cli%prefix)
2039 CALL section_vals_val_get(ref_cli_section, "INPUT_FORMAT", c_val=ref_cli%input_format)
2040 CALL section_vals_val_get(ref_cli_section, "RESTART", c_val=ref_cli%restart_file)
2041 CALL section_vals_val_get(ref_cli_section, "GRAD", c_val=ref_cli%grad_file)
2042 CALL section_vals_val_get(ref_cli_section, "JSON", c_val=ref_cli%json_file)
2043 CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING", c_val=ref_cli%post_processing)
2044 CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING_OUTPUT", &
2045 c_val=ref_cli%post_processing_output_file)
2046 CALL section_vals_val_get(ref_cli_section, "EFIELD", explicit=ref_cli%efield_active)
2047 IF (ref_cli%efield_active) THEN
2048 NULLIFY (efield)
2049 CALL section_vals_val_get(ref_cli_section, "EFIELD", r_vals=efield)
2050 ref_cli%efield = efield(1:3)
2051 IF (PRESENT(cell)) THEN
2052 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%efield)
2053 END IF
2054 END IF
2055 solvation_section => section_vals_get_subs_vals(ref_cli_section, "IMPLICIT_SOLVATION")
2056 CALL section_vals_get(solvation_section, explicit=ref_cli%solvation_active)
2057 IF (ref_cli%solvation_active) THEN
2058 CALL section_vals_val_get(solvation_section, "MODEL", i_val=ref_cli%solvation_model)
2059 CALL section_vals_val_get(solvation_section, "SOLVENT", c_val=ref_cli%solvation_solvent)
2060 CALL section_vals_val_get(solvation_section, "BORN_KERNEL", i_val=ref_cli%solvation_born_kernel)
2061 CALL section_vals_val_get(solvation_section, "SOLUTION_STATE", i_val=ref_cli%solvation_state)
2062 IF (len_trim(ref_cli%solvation_solvent) == 0) THEN
2063 cpabort("REFERENCE_CLI implicit solvation needs SOLVENT")
2064 END IF
2065 IF (ref_cli%solvation_model == tblite_cli_solvation_cpcm .AND. &
2066 ref_cli%solvation_born_kernel /= tblite_cli_born_kernel_auto) THEN
2067 cpabort("BORN_KERNEL is invalid with MODEL CPCM")
2068 END IF
2069 IF (ref_cli%solvation_state /= tblite_cli_solution_state_gsolv) THEN
2070 SELECT CASE (ref_cli%solvation_model)
2071 CASE (tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa)
2072 ! Native tblite supports solution-state shifts for parametrized named-solvent ALPB/GBSA.
2073 CASE (tblite_cli_solvation_gbe, tblite_cli_solvation_gb, tblite_cli_solvation_cpcm)
2074 cpabort("SOLUTION_STATE is valid only for ALPB/GBSA")
2075 END SELECT
2076 END IF
2077 END IF
2078 CALL section_vals_val_get(ref_cli_section, "ELECTRONIC_TEMPERATURE_GUESS", &
2079 r_val=ref_cli%electronic_temperature_guess)
2080 IF (ref_cli%electronic_temperature_guess < 0.0_dp) THEN
2081 cpabort("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
2082 END IF
2083 IF (ref_cli%electronic_temperature_guess > 0.0_dp .AND. ref_cli%guess /= tblite_guess_ceh) THEN
2084 cpabort("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS requires GUESS CEH")
2085 END IF
2086 guess_section => section_vals_get_subs_vals(ref_cli_section, "GUESS_CLI")
2087 CALL section_vals_get(guess_section, explicit=ref_cli%guess_cli%enabled)
2088 IF (ref_cli%guess_cli%enabled) THEN
2089 CALL section_vals_val_get(guess_section, "METHOD", i_val=ref_cli%guess_cli%method)
2090 CALL section_vals_val_get(guess_section, "ELECTRONIC_TEMPERATURE_GUESS", &
2091 r_val=ref_cli%guess_cli%electronic_temperature_guess)
2092 IF (ref_cli%guess_cli%electronic_temperature_guess < 0.0_dp) THEN
2093 cpabort("REFERENCE_CLI/GUESS_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
2094 END IF
2095 CALL section_vals_val_get(guess_section, "SOLVER", i_val=ref_cli%guess_cli%solver)
2096 CALL section_vals_val_get(guess_section, "EFIELD", explicit=ref_cli%guess_cli%efield_active)
2097 IF (ref_cli%guess_cli%efield_active) THEN
2098 NULLIFY (efield)
2099 CALL section_vals_val_get(guess_section, "EFIELD", r_vals=efield)
2100 ref_cli%guess_cli%efield = efield(1:3)
2101 IF (PRESENT(cell)) THEN
2102 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, ref_cli%guess_cli%efield)
2103 END IF
2104 END IF
2105 CALL section_vals_val_get(guess_section, "GRAD", l_val=ref_cli%guess_cli%grad)
2106 CALL section_vals_val_get(guess_section, "JSON", c_val=ref_cli%guess_cli%json_file)
2107 CALL section_vals_val_get(guess_section, "INPUT_FORMAT", c_val=ref_cli%guess_cli%input_format)
2108 CALL section_vals_val_get(guess_section, "INPUT_FILE", c_val=ref_cli%guess_cli%input_file)
2109 END IF
2110 param_section => section_vals_get_subs_vals(ref_cli_section, "PARAM_CLI")
2111 CALL section_vals_get(param_section, explicit=ref_cli%param_cli%enabled)
2112 IF (ref_cli%param_cli%enabled) THEN
2113 CALL section_vals_val_get(param_section, "METHOD", explicit=ref_cli%param_cli%method_explicit, &
2114 i_val=ref_cli%param_cli%method)
2115 CALL section_vals_val_get(param_section, "OUTPUT", c_val=ref_cli%param_cli%output_file)
2116 CALL section_vals_val_get(param_section, "INPUT_FILE", c_val=ref_cli%param_cli%input_file)
2117 END IF
2118 fit_section => section_vals_get_subs_vals(ref_cli_section, "FIT_CLI")
2119 CALL section_vals_get(fit_section, explicit=ref_cli%fit_cli%enabled)
2120 IF (ref_cli%fit_cli%enabled) THEN
2121 CALL section_vals_val_get(fit_section, "PARAM_FILE", c_val=ref_cli%fit_cli%param_file)
2122 CALL section_vals_val_get(fit_section, "INPUT_FILE", c_val=ref_cli%fit_cli%input_file)
2123 CALL section_vals_val_get(fit_section, "DRY_RUN", l_val=ref_cli%fit_cli%dry_run)
2124 CALL section_vals_val_get(fit_section, "COPY", c_val=ref_cli%fit_cli%copy_file)
2125 IF (len_trim(ref_cli%fit_cli%param_file) == 0) THEN
2126 cpabort("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs PARAM_FILE")
2127 END IF
2128 IF (len_trim(ref_cli%fit_cli%input_file) == 0) THEN
2129 cpabort("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs INPUT_FILE")
2130 END IF
2131 END IF
2132 tagdiff_section => section_vals_get_subs_vals(ref_cli_section, "TAGDIFF_CLI")
2133 CALL section_vals_get(tagdiff_section, explicit=ref_cli%tagdiff_cli%enabled)
2134 IF (ref_cli%tagdiff_cli%enabled) THEN
2135 CALL section_vals_val_get(tagdiff_section, "ACTUAL", c_val=ref_cli%tagdiff_cli%actual_file)
2136 CALL section_vals_val_get(tagdiff_section, "REFERENCE", c_val=ref_cli%tagdiff_cli%reference_file)
2137 CALL section_vals_val_get(tagdiff_section, "FIT", l_val=ref_cli%tagdiff_cli%fit)
2138 IF (len_trim(ref_cli%tagdiff_cli%actual_file) == 0) THEN
2139 cpabort("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs ACTUAL")
2140 END IF
2141 IF (len_trim(ref_cli%tagdiff_cli%reference_file) == 0) THEN
2142 cpabort("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs REFERENCE")
2143 END IF
2144 END IF
2145 CALL section_vals_val_get(ref_cli_section, "KEEP_FILES", l_val=ref_cli%keep_files)
2146 CALL section_vals_val_get(ref_cli_section, "ERROR_LIMIT", r_val=ref_cli%error_limit)
2147 CALL section_vals_val_get(ref_cli_section, "STOP_ON_ERROR", l_val=ref_cli%stop_on_error)
2148 CALL section_vals_val_get(ref_cli_section, "CHECK_ENERGY", l_val=ref_cli%check_energy)
2149 CALL section_vals_val_get(ref_cli_section, "CHECK_FORCES", l_val=ref_cli%check_forces)
2150 CALL section_vals_val_get(ref_cli_section, "CHECK_VIRIAL", l_val=ref_cli%check_virial)
2151
2152 END SUBROUTINE read_xtb_reference_cli_section
2153
2154! **************************************************************************************************
2155!> \brief Read TDDFPT-related input parameters.
2156!> \param t_control TDDFPT control parameters
2157!> \param t_section TDDFPT input section
2158!> \param qs_control Quickstep control parameters
2159! **************************************************************************************************
2160 SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
2161 TYPE(tddfpt2_control_type), POINTER :: t_control
2162 TYPE(section_vals_type), POINTER :: t_section
2163 TYPE(qs_control_type), POINTER :: qs_control
2164
2165 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_tddfpt2_control'
2166
2167 CHARACTER(LEN=default_string_length), &
2168 DIMENSION(:), POINTER :: tmpstringlist
2169 INTEGER :: handle, irep, isize, nrep
2170 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
2171 LOGICAL :: do_ewald, do_exchange, expl, explicit, &
2172 multigrid_set
2173 REAL(kind=dp) :: filter, fval, hfx
2174 TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
2175 soc_section, stda_section, xc_func, &
2176 xc_section
2177
2178 CALL timeset(routinen, handle)
2179
2180 CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
2181
2182 CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
2183 CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
2184 CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
2185 CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
2186 CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
2187 CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
2188 CALL section_vals_val_get(t_section, "SPINFLIP", i_val=t_control%spinflip)
2189 CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
2190 CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
2191 CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
2192
2193 CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
2194 CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
2195 CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
2196
2197 CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
2198 CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
2199 CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
2200 CALL section_vals_val_get(t_section, "DO_SMEARING", l_val=t_control%do_smearing)
2201 CALL section_vals_val_get(t_section, "DO_BSE", l_val=t_control%do_bse)
2202 CALL section_vals_val_get(t_section, "DO_BSE_W_ONLY", l_val=t_control%do_bse_w_only)
2203 CALL section_vals_val_get(t_section, "DO_BSE_GW_ONLY", l_val=t_control%do_bse_gw_only)
2204 CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
2205 CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
2206 CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
2207 CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
2208
2209 ! read automatically generated auxiliary basis for LRI
2210 CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
2211 DO irep = 1, nrep
2212 CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
2213 IF (SIZE(tmpstringlist) == 2) THEN
2214 CALL uppercase(tmpstringlist(2))
2215 SELECT CASE (tmpstringlist(2))
2216 CASE ("X")
2217 SELECT CASE (tmpstringlist(1))
2218 CASE ("X")
2219 ! Do nothing
2220 CASE DEFAULT
2221 CALL cp_abort(__location__, &
2222 "AUTO_BASIS: the size <X> is invalid for the "// &
2223 "type <"//trim(adjustl(tmpstringlist(1)))//">; "// &
2224 "use one of SMALL, MEDIUM, LARGE, HUGE for "// &
2225 "the size. The syntax AUTO_BASIS X X is a "// &
2226 "reserved case for using NO automatically "// &
2227 "generated basis sets.")
2228 END SELECT
2229 CASE ("SMALL")
2230 isize = 0
2231 CASE ("MEDIUM")
2232 isize = 1
2233 CASE ("LARGE")
2234 isize = 2
2235 CASE ("HUGE")
2236 isize = 3
2237 CASE DEFAULT
2238 cpabort("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
2239 END SELECT
2240 !
2241 SELECT CASE (tmpstringlist(1))
2242 CASE ("X")
2243 CASE ("P_LRI_AUX")
2244 t_control%auto_basis_p_lri_aux = isize
2245 CASE DEFAULT
2246 cpabort("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
2247 END SELECT
2248 ELSE
2249 CALL cp_abort(__location__, &
2250 "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
2251 END IF
2252 END DO
2253
2254 IF (t_control%conv < 0) THEN
2255 t_control%conv = abs(t_control%conv)
2256 END IF
2257
2258 ! DIPOLE_MOMENTS subsection
2259 dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
2260 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
2261 IF (explicit) THEN
2262 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
2263 ELSE
2264 t_control%dipole_form = 0
2265 END IF
2266 CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
2267 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
2268 IF (explicit) THEN
2269 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
2270 ELSE
2271 NULLIFY (t_control%dipole_ref_point)
2272 IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
2273 cpabort("User-defined reference point should be given explicitly")
2274 END IF
2275 END IF
2276
2277 !SOC subsection
2278 soc_section => section_vals_get_subs_vals(t_section, "SOC")
2279 CALL section_vals_get(soc_section, explicit=explicit)
2280 IF (explicit) THEN
2281 t_control%do_soc = .true.
2282 END IF
2283
2284 ! MGRID subsection
2285 mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
2286 CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
2287
2288 IF (t_control%mgrid_is_explicit) THEN
2289 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
2290 IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
2291
2292 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
2293 IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
2294
2295 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
2296 r_val=t_control%mgrid_progression_factor, explicit=explicit)
2297 IF (explicit) THEN
2298 IF (t_control%mgrid_progression_factor <= 1.0_dp) THEN
2299 CALL cp_abort(__location__, &
2300 "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
2301 END IF
2302 ELSE
2303 t_control%mgrid_progression_factor = qs_control%progression_factor
2304 END IF
2305
2306 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
2307 IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
2308 IF (t_control%mgrid_commensurate_mgrids) THEN
2309 IF (explicit) THEN
2310 t_control%mgrid_progression_factor = 4.0_dp
2311 ELSE
2312 t_control%mgrid_progression_factor = qs_control%progression_factor
2313 END IF
2314 END IF
2315
2316 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
2317 IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
2318
2319 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
2320 IF (.NOT. explicit) multigrid_set = .false.
2321 IF (multigrid_set) THEN
2322 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
2323 ELSE
2324 NULLIFY (t_control%mgrid_e_cutoff)
2325 END IF
2326
2327 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
2328 IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
2329
2330 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
2331 l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
2332 IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
2333
2334 IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
2335 IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) THEN
2336 cpabort("Inconsistent values for number of multi-grids")
2337 END IF
2338
2339 ! sort multi-grids in descending order according to their cutoff values
2340 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2341 ALLOCATE (inds(t_control%mgrid_ngrids))
2342 CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
2343 DEALLOCATE (inds)
2344 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
2345 END IF
2346 END IF
2347
2348 ! expand XC subsection (if given explicitly)
2349 xc_section => section_vals_get_subs_vals(t_section, "XC")
2350 xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
2351 CALL section_vals_get(xc_func, explicit=explicit)
2352 IF (explicit) THEN
2353 CALL xc_functionals_expand(xc_func, xc_section)
2354 END IF
2355
2356 ! sTDA subsection
2357 stda_section => section_vals_get_subs_vals(t_section, "STDA")
2358 IF (t_control%kernel == tddfpt_kernel_stda) THEN
2359 t_control%stda_control%hfx_fraction = 0.0_dp
2360 t_control%stda_control%do_exchange = .true.
2361 t_control%stda_control%eps_td_filter = 1.e-10_dp
2362 t_control%stda_control%mn_alpha = -99.0_dp
2363 t_control%stda_control%mn_beta = -99.0_dp
2364 ! set default for Ewald method (on/off) dependent on periodicity
2365 SELECT CASE (qs_control%periodicity)
2366 CASE (0)
2367 t_control%stda_control%do_ewald = .false.
2368 CASE (1)
2369 t_control%stda_control%do_ewald = .true.
2370 CASE (2)
2371 t_control%stda_control%do_ewald = .true.
2372 CASE (3)
2373 t_control%stda_control%do_ewald = .true.
2374 CASE DEFAULT
2375 cpabort("Illegal value for periodiciy")
2376 END SELECT
2377 CALL section_vals_get(stda_section, explicit=explicit)
2378 IF (explicit) THEN
2379 CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
2380 IF (expl) t_control%stda_control%hfx_fraction = hfx
2381 CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
2382 IF (expl) t_control%stda_control%eps_td_filter = filter
2383 CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
2384 IF (expl) t_control%stda_control%do_ewald = do_ewald
2385 CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
2386 IF (expl) t_control%stda_control%do_exchange = do_exchange
2387 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
2388 t_control%stda_control%mn_alpha = fval
2389 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
2390 t_control%stda_control%mn_beta = fval
2391 END IF
2392 CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
2393 t_control%stda_control%coulomb_sr_cut = fval
2394 CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
2395 t_control%stda_control%coulomb_sr_eps = fval
2396 END IF
2397
2398 CALL timestop(handle)
2399 END SUBROUTINE read_tddfpt2_control
2400
2401! **************************************************************************************************
2402!> \brief Write the DFT control parameters to the output unit.
2403!> \param dft_control ...
2404!> \param dft_section ...
2405! **************************************************************************************************
2406 SUBROUTINE write_dft_control(dft_control, dft_section)
2407 TYPE(dft_control_type), POINTER :: dft_control
2408 TYPE(section_vals_type), POINTER :: dft_section
2409
2410 CHARACTER(len=*), PARAMETER :: routinen = 'write_dft_control'
2411
2412 CHARACTER(LEN=20) :: tmpstr
2413 INTEGER :: handle, i, i_rep, max_mtlr_iter, n_rep, &
2414 output_unit
2415 REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
2416 eps_u_j_loop, gradient_cut, tau_cut
2417 TYPE(cp_logger_type), POINTER :: logger
2418 TYPE(enumeration_type), POINTER :: enum
2419 TYPE(keyword_type), POINTER :: keyword
2420 TYPE(section_type), POINTER :: section
2421 TYPE(section_vals_type), POINTER :: xc_section
2422
2423 IF (dft_control%qs_control%semi_empirical) RETURN
2424 IF (dft_control%qs_control%dftb) RETURN
2425 IF (dft_control%qs_control%xtb) THEN
2426 CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
2427 RETURN
2428 END IF
2429 CALL timeset(routinen, handle)
2430
2431 NULLIFY (logger)
2432 logger => cp_get_default_logger()
2433
2434 output_unit = cp_print_key_unit_nr(logger, dft_section, &
2435 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2436
2437 IF (output_unit > 0) THEN
2438
2439 xc_section => section_vals_get_subs_vals(dft_section, "XC")
2440
2441 IF (dft_control%uks) THEN
2442 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
2443 "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
2444 ELSE IF (dft_control%roks) THEN
2445 WRITE (unit=output_unit, fmt="(/,T2,A,T77,A)") &
2446 "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
2447 ELSE
2448 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
2449 "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
2450 END IF
2451
2452 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
2453 "DFT| Multiplicity", dft_control%multiplicity
2454 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
2455 "DFT| Number of spin states", dft_control%nspins
2456
2457 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
2458 "DFT| Charge", dft_control%charge
2459
2460 IF (dft_control%sic_method_id /= sic_none) CALL cite_reference(vandevondele2005b)
2461 SELECT CASE (dft_control%sic_method_id)
2462 CASE (sic_none)
2463 tmpstr = "NO"
2464 CASE (sic_mauri_spz)
2465 tmpstr = "SPZ/MAURI SIC"
2466 CASE (sic_mauri_us)
2467 tmpstr = "US/MAURI SIC"
2468 CASE (sic_ad)
2469 tmpstr = "AD SIC"
2470 CASE (sic_eo)
2471 tmpstr = "Explicit Orbital SIC"
2472 CASE DEFAULT
2473 ! fix throughout the cp2k for this option
2474 cpabort("SIC option unknown")
2475 END SELECT
2476
2477 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2478 "DFT| Self-interaction correction (SIC)", adjustr(trim(tmpstr))
2479
2480 IF (dft_control%sic_method_id /= sic_none) THEN
2481 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
2482 "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
2483 "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
2484 END IF
2485
2486 IF (dft_control%sic_method_id == sic_eo) THEN
2487 IF (dft_control%sic_list_id == sic_list_all) THEN
2488 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
2489 "DFT| SIC orbitals", "ALL"
2490 END IF
2491 IF (dft_control%sic_list_id == sic_list_unpaired) THEN
2492 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
2493 "DFT| SIC orbitals", "UNPAIRED"
2494 END IF
2495 END IF
2496
2497 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
2498 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
2499 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
2500 CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
2501
2502 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
2503 "DFT| Cutoffs: density ", density_cut, &
2504 "DFT| gradient", gradient_cut, &
2505 "DFT| tau ", tau_cut, &
2506 "DFT| cutoff_smoothing_range", density_smooth_cut_range
2507 CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
2508 c_val=tmpstr)
2509 WRITE (output_unit, '( A, T61, A )') &
2510 " DFT| XC density smoothing ", adjustr(tmpstr)
2511 CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
2512 c_val=tmpstr)
2513 WRITE (output_unit, '( A, T61, A )') &
2514 " DFT| XC derivatives ", adjustr(tmpstr)
2515 IF (dft_control%dft_plus_u) THEN
2516 NULLIFY (enum, keyword, section)
2517 CALL create_dft_section(section)
2518 keyword => section_get_keyword(section, "PLUS_U_METHOD")
2519 CALL keyword_get(keyword, enum=enum)
2520 WRITE (unit=output_unit, fmt="(/,T2,A,T41,A40)") &
2521 "DFT+U| Method", adjustr(trim(enum_i2c(enum, dft_control%plus_u_method_id)))
2522 WRITE (unit=output_unit, fmt="(T2,A)") &
2523 "DFT+U| Check atomic kind information for details"
2524 IF (dft_control%mtlr_u_j) THEN
2525 CALL section_vals_val_get(dft_section, "EPS_U_J_LOOP", r_val=eps_u_j_loop)
2526 WRITE (unit=output_unit, fmt="(T2,A,T67,ES14.7E3)") &
2527 "MTLR U J| EPS_U_J_LOOP", eps_u_j_loop
2528 CALL section_vals_val_get(dft_section, "MAX_MTLR_LOOP", i_val=max_mtlr_iter)
2529 WRITE (unit=output_unit, fmt="(T2,A,T67,I10)") &
2530 "MTLR U J| MAX_MTLR_LOOP", max_mtlr_iter
2531 END IF
2532 CALL section_release(section)
2533 END IF
2534
2535 WRITE (unit=output_unit, fmt="(A)") ""
2536 CALL xc_write(output_unit, xc_section, dft_control%lsd)
2537
2538 IF (dft_control%apply_period_efield) THEN
2539 WRITE (unit=output_unit, fmt="(A)") ""
2540 IF (dft_control%period_efield%displacement_field) THEN
2541 WRITE (unit=output_unit, fmt="(T2,A)") &
2542 "PERIODIC_EFIELD| Use displacement field formulation"
2543 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2544 "PERIODIC_EFIELD| Displacement field filter: x", &
2545 dft_control%period_efield%d_filter(1), &
2546 "PERIODIC_EFIELD| y", &
2547 dft_control%period_efield%d_filter(2), &
2548 "PERIODIC_EFIELD| z", &
2549 dft_control%period_efield%d_filter(3)
2550 END IF
2551 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2552 "PERIODIC_EFIELD| Polarisation vector: x", &
2553 dft_control%period_efield%polarisation(1), &
2554 "PERIODIC_EFIELD| y", &
2555 dft_control%period_efield%polarisation(2), &
2556 "PERIODIC_EFIELD| z", &
2557 dft_control%period_efield%polarisation(3)
2558
2559 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2560 "PERIODIC_EFIELD| Start Frame:", &
2561 dft_control%period_efield%start_frame, &
2562 "PERIODIC_EFIELD| End Frame:", &
2563 dft_control%period_efield%end_frame
2564
2565 IF (ALLOCATED(dft_control%period_efield%strength_list)) THEN
2566 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,I14)") &
2567 "PERIODIC_EFIELD| Number of Intensities:", &
2568 SIZE(dft_control%period_efield%strength_list)
2569 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2570 "PERIODIC_EFIELD| Intensity List [a.u.] ", &
2571 1, dft_control%period_efield%strength_list(1)
2572 DO i = 2, SIZE(dft_control%period_efield%strength_list)
2573 WRITE (unit=output_unit, fmt="(T2,A,I10,T66,1X,ES14.6)") &
2574 "PERIODIC_EFIELD| ", &
2575 i, dft_control%period_efield%strength_list(i)
2576 END DO
2577 ELSE
2578 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
2579 "PERIODIC_EFIELD| Intensity [a.u.]:", &
2580 dft_control%period_efield%strength
2581 END IF
2582
2583 IF (norm2(dft_control%period_efield%polarisation) < epsilon(0.0_dp)) THEN
2584 cpabort("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
2585 END IF
2586 END IF
2587
2588 IF (dft_control%do_sccs) THEN
2589 WRITE (unit=output_unit, fmt="(/,T2,A)") &
2590 "SCCS| Self-consistent continuum solvation model"
2591 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2592 "SCCS| Relative permittivity of the solvent (medium)", &
2593 dft_control%sccs_control%epsilon_solvent, &
2594 "SCCS| Absolute permittivity [a.u.]", &
2595 dft_control%sccs_control%epsilon_solvent/fourpi
2596 SELECT CASE (dft_control%sccs_control%method_id)
2597 CASE (sccs_andreussi)
2598 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2599 "SCCS| Dielectric function proposed by Andreussi et al.", &
2600 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2601 "SCCS| rho_min", dft_control%sccs_control%rho_min
2602 CASE (sccs_fattebert_gygi)
2603 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
2604 "SCCS| Dielectric function proposed by Fattebert and Gygi", &
2605 "SCCS| beta", dft_control%sccs_control%beta, &
2606 "SCCS| rho_zero", dft_control%sccs_control%rho_zero
2607 CASE (sccs_saa_andreussi)
2608 WRITE (unit=output_unit, fmt="(T2,A,/,A,/,(T2,A,T61,ES20.6))") &
2609 "SCCS| Dielectric function of the solvent aware algorithm", &
2610 "SCCS| proposed by Andreussi et al.", &
2611 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
2612 "SCCS| rho_min", dft_control%sccs_control%rho_min, &
2613 "SCCS| f0", dft_control%sccs_control%f0, &
2614 "SCCS| delta_eta", dft_control%sccs_control%delta_eta, &
2615 "SCCS| alpha_zeta", dft_control%sccs_control%alpha_zeta, &
2616 "SCCS| delta_zeta", dft_control%sccs_control%delta_zeta, &
2617 "SCCS| R_solv", dft_control%sccs_control%R_solv
2618 CASE DEFAULT
2619 cpabort("Invalid SCCS model specified. Please, check your input!")
2620 END SELECT
2621 SELECT CASE (dft_control%sccs_control%derivative_method)
2622 CASE (sccs_derivative_fft)
2623 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2624 "SCCS| Numerical derivative calculation", &
2625 adjustr("FFT")
2626 CASE (sccs_derivative_cd3)
2627 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2628 "SCCS| Numerical derivative calculation", &
2629 adjustr("3-point stencil central differences")
2630 CASE (sccs_derivative_cd5)
2631 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2632 "SCCS| Numerical derivative calculation", &
2633 adjustr("5-point stencil central differences")
2634 CASE (sccs_derivative_cd7)
2635 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
2636 "SCCS| Numerical derivative calculation", &
2637 adjustr("7-point stencil central differences")
2638 CASE DEFAULT
2639 CALL cp_abort(__location__, &
2640 "Invalid derivative method specified for SCCS model. "// &
2641 "Please, check your input!")
2642 END SELECT
2643 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2644 "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
2645 cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
2646 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2647 "SCCS| Dispersion parameter beta [GPa]", &
2648 cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2649 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2650 "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2651 cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2652 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2653 "SCCS| Mixing parameter applied during the iteration cycle", &
2654 dft_control%sccs_control%mixing
2655 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2656 "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2657 dft_control%sccs_control%eps_sccs
2658 WRITE (unit=output_unit, fmt="(T2,A,T61,I20)") &
2659 "SCCS| Maximum number of iteration steps", &
2660 dft_control%sccs_control%max_iter
2661 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2662 "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2663 dft_control%sccs_control%eps_scf
2664 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2665 "SCCS| Numerical increment for the cavity surface calculation", &
2666 dft_control%sccs_control%delta_rho
2667 END IF
2668
2669 WRITE (unit=output_unit, fmt="(A)") ""
2670
2671 END IF
2672
2673 IF (dft_control%hairy_probes .EQV. .true.) THEN
2674 n_rep = SIZE(dft_control%probe)
2675 IF (output_unit > 0) THEN
2676 DO i_rep = 1, n_rep
2677 WRITE (unit=output_unit, fmt="(T2,A,I5)") &
2678 "HP | hair probe set", i_rep
2679 WRITE (unit=output_unit, fmt="(T2,A,T61,*(I5))") &
2680 "HP| atom indexes", &
2681 (dft_control%probe(i_rep)%atom_ids(i), i=1, dft_control%probe(i_rep)%natoms)
2682 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2683 "HP| potential", dft_control%probe(i_rep)%mu
2684 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.2)") &
2685 "HP| temperature", dft_control%probe(i_rep)%T
2686 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
2687 "HP| eps_hp", dft_control%probe(i_rep)%eps_hp
2688 END DO
2689 END IF
2690 END IF
2691
2692 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2693 "PRINT%DFT_CONTROL_PARAMETERS")
2694
2695 CALL timestop(handle)
2696
2697 END SUBROUTINE write_dft_control
2698
2699! **************************************************************************************************
2700!> \brief Write the ADMM control parameters to the output unit.
2701!> \param admm_control ...
2702!> \param dft_section ...
2703! **************************************************************************************************
2704 SUBROUTINE write_admm_control(admm_control, dft_section)
2705 TYPE(admm_control_type), POINTER :: admm_control
2706 TYPE(section_vals_type), POINTER :: dft_section
2707
2708 INTEGER :: iounit
2709 TYPE(cp_logger_type), POINTER :: logger
2710
2711 NULLIFY (logger)
2712 logger => cp_get_default_logger()
2713
2714 iounit = cp_print_key_unit_nr(logger, dft_section, &
2715 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2716
2717 IF (iounit > 0) THEN
2718
2719 SELECT CASE (admm_control%admm_type)
2720 CASE (no_admm_type)
2721 WRITE (unit=iounit, fmt="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2722 CASE (admm1_type)
2723 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2724 CASE (admm2_type)
2725 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2726 CASE (admms_type)
2727 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2728 CASE (admmp_type)
2729 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2730 CASE (admmq_type)
2731 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2732 CASE DEFAULT
2733 cpabort("admm_type")
2734 END SELECT
2735
2736 SELECT CASE (admm_control%purification_method)
2737 CASE (do_admm_purify_none)
2738 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2739 CASE (do_admm_purify_cauchy)
2740 WRITE (unit=iounit, fmt="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2741 CASE (do_admm_purify_cauchy_subspace)
2742 WRITE (unit=iounit, fmt="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2743 CASE (do_admm_purify_mo_diag)
2744 WRITE (unit=iounit, fmt="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2745 CASE (do_admm_purify_mo_no_diag)
2746 WRITE (unit=iounit, fmt="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2747 CASE (do_admm_purify_mcweeny)
2748 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2749 CASE (do_admm_purify_none_dm)
2750 WRITE (unit=iounit, fmt="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2751 CASE DEFAULT
2752 cpabort("admm_purification_method")
2753 END SELECT
2754
2755 SELECT CASE (admm_control%method)
2756 CASE (do_admm_basis_projection)
2757 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2758 CASE (do_admm_blocking_purify_full)
2759 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2760 CASE (do_admm_blocked_projection)
2761 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection"
2762 CASE (do_admm_charge_constrained_projection)
2763 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection with charge constrain"
2764 CASE DEFAULT
2765 cpabort("admm method")
2766 END SELECT
2767
2768 SELECT CASE (admm_control%scaling_model)
2769 CASE (do_admm_exch_scaling_none)
2770 CASE (do_admm_exch_scaling_merlot)
2771 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2772 CASE DEFAULT
2773 cpabort("admm scaling_model")
2774 END SELECT
2775
2776 WRITE (unit=iounit, fmt="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2777
2778 SELECT CASE (admm_control%aux_exch_func)
2779 CASE (do_admm_aux_exch_func_none)
2780 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| No exchange functional correction term used"
2781 CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2782 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2783 CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2784 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2785 CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2786 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2787 CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2788 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2789 CASE (do_admm_aux_exch_func_sx_libxc)
2790 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2791 CASE DEFAULT
2792 cpabort("admm aux_exch_func")
2793 END SELECT
2794
2795 WRITE (unit=iounit, fmt="(A)") ""
2796
2797 END IF
2798
2799 CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2800 "PRINT%DFT_CONTROL_PARAMETERS")
2801 END SUBROUTINE write_admm_control
2802
2803! **************************************************************************************************
2804!> \brief Write the xTB control parameters to the output unit.
2805!> \param xtb_control ...
2806!> \param dft_section ...
2807! **************************************************************************************************
2808 SUBROUTINE write_xtb_control(xtb_control, dft_section)
2809 TYPE(xtb_control_type), POINTER :: xtb_control
2810 TYPE(section_vals_type), POINTER :: dft_section
2811
2812 CHARACTER(len=*), PARAMETER :: routinen = 'write_xtb_control'
2813
2814 CHARACTER(LEN=16) :: scc_mixer_name, solver_name
2815 INTEGER :: handle, output_unit
2816 TYPE(cp_logger_type), POINTER :: logger
2817
2818 CALL timeset(routinen, handle)
2819 NULLIFY (logger)
2820 logger => cp_get_default_logger()
2821
2822 output_unit = cp_print_key_unit_nr(logger, dft_section, &
2823 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2824
2825 IF (output_unit > 0) THEN
2826
2827 WRITE (unit=output_unit, fmt="(/,T2,A,T31,A50)") &
2828 "xTB| Parameter file", adjustr(trim(xtb_control%parameter_file_name))
2829 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2830 "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2831 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2832 "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2833 WRITE (unit=output_unit, fmt="(T2,A,T71,E10.4)") &
2834 "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2835 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.6)") &
2836 "xTB| Repulsive enhancement factor", xtb_control%enscale
2837 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2838 "xTB| Halogen interaction potential", xtb_control%xb_interaction
2839 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2840 "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2841 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
2842 "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2843 SELECT CASE (xtb_control%vdw_type)
2844 CASE (xtb_vdw_type_none)
2845 WRITE (unit=output_unit, fmt="(T2,A)") "xTB| No vdW potential selected"
2846 CASE (xtb_vdw_type_d3)
2847 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2848 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2849 "xTB| D3 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2850 CASE (xtb_vdw_type_d4)
2851 WRITE (unit=output_unit, fmt="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2852 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
2853 "xTB| D4 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
2854 CASE DEFAULT
2855 cpabort("vdw type")
2856 END SELECT
2857 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2858 "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2859 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2860 "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2861 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2862 "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2863 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2864 "xTB| Repulsion potential exponent", xtb_control%kf
2865 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
2866 "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2867 xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2868 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2869 "xTB| Electronegativity scaling", xtb_control%ken
2870 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
2871 "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2872 SELECT CASE (xtb_control%tblite_scc_mixer)
2873 CASE (tblite_scc_mixer_auto)
2874 scc_mixer_name = "AUTO"
2875 CASE (tblite_scc_mixer_tblite)
2876 scc_mixer_name = "TBLITE"
2877 CASE (tblite_scc_mixer_cp2k)
2878 scc_mixer_name = "CP2K"
2879 CASE (tblite_scc_mixer_none)
2880 scc_mixer_name = "NONE"
2881 CASE DEFAULT
2882 cpabort("Unknown tblite SCC mixer")
2883 END SELECT
2884 SELECT CASE (xtb_control%tblite_mixer_solver)
2885 CASE (tblite_solver_gvd)
2886 solver_name = "GVD"
2887 CASE (tblite_solver_gvr)
2888 solver_name = "GVR"
2889 CASE DEFAULT
2890 cpabort("Unknown tblite SCC mixer solver")
2891 END SELECT
2892 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") &
2893 "xTB| SCC mixer:", trim(scc_mixer_name)
2894 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2895 "xTB| tblite accuracy:", xtb_control%tblite_accuracy
2896 IF (len_trim(xtb_control%tblite_param_file) > 0) THEN
2897 WRITE (unit=output_unit, fmt="(T2,A,T33,A)") &
2898 "xTB| tblite parameter file:", trim(xtb_control%tblite_param_file)
2899 END IF
2900 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
2901 "xTB| tblite SCC mixer damping:", xtb_control%tblite_mixer_damping
2902 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2903 "xTB| tblite SCC mixer iterations:", xtb_control%tblite_mixer_iterations
2904 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2905 "xTB| tblite SCC mixer memory:", xtb_control%tblite_mixer_memory
2906 WRITE (unit=output_unit, fmt="(T2,A,T72,A)") &
2907 "xTB| tblite SCC mixer solver:", trim(solver_name)
2908 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2909 "xTB| tblite SCC mixer omega0:", xtb_control%tblite_mixer_omega0
2910 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2911 "xTB| tblite SCC mixer min weight:", xtb_control%tblite_mixer_min_weight
2912 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2913 "xTB| tblite SCC mixer max weight:", xtb_control%tblite_mixer_max_weight
2914 WRITE (unit=output_unit, fmt="(T2,A,T71,ES10.3)") &
2915 "xTB| tblite SCC mixer weight factor:", xtb_control%tblite_mixer_weight_factor
2916 WRITE (unit=output_unit, fmt="(/)")
2917
2918 END IF
2919
2920 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2921 "PRINT%DFT_CONTROL_PARAMETERS")
2922
2923 CALL timestop(handle)
2924
2925 END SUBROUTINE write_xtb_control
2926
2927! **************************************************************************************************
2928!> \brief Purpose: Write the QS control parameters to the output unit.
2929!> \param qs_control ...
2930!> \param dft_section ...
2931! **************************************************************************************************
2932 SUBROUTINE write_qs_control(qs_control, dft_section)
2933 TYPE(qs_control_type), INTENT(IN) :: qs_control
2934 TYPE(section_vals_type), POINTER :: dft_section
2935
2936 CHARACTER(len=*), PARAMETER :: routinen = 'write_qs_control'
2937
2938 CHARACTER(len=20) :: method, quadrature
2939 INTEGER :: handle, i, igrid_level, ngrid_level, &
2940 output_unit
2941 TYPE(cp_logger_type), POINTER :: logger
2942 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2943 TYPE(enumeration_type), POINTER :: enum
2944 TYPE(keyword_type), POINTER :: keyword
2945 TYPE(section_type), POINTER :: qs_section
2946 TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2947
2948 IF (qs_control%semi_empirical) RETURN
2949 IF (qs_control%dftb) RETURN
2950 IF (qs_control%xtb) RETURN
2951 CALL timeset(routinen, handle)
2952 NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2953 logger => cp_get_default_logger()
2954 print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
2955 qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
2956 CALL section_vals_get(qs_section_vals, section=qs_section)
2957
2958 NULLIFY (enum, keyword)
2959 keyword => section_get_keyword(qs_section, "METHOD")
2960 CALL keyword_get(keyword, enum=enum)
2961 method = trim(enum_i2c(enum, qs_control%method_id))
2962
2963 NULLIFY (enum, keyword)
2964 keyword => section_get_keyword(qs_section, "QUADRATURE")
2965 CALL keyword_get(keyword, enum=enum)
2966 quadrature = trim(enum_i2c(enum, qs_control%gapw_control%quadrature))
2967
2968 output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2969 "DFT_CONTROL_PARAMETERS", extension=".Log")
2970 IF (output_unit > 0) THEN
2971 ngrid_level = SIZE(qs_control%e_cutoff)
2972 WRITE (unit=output_unit, fmt="(/,T2,A,T61,A20)") &
2973 "QS| Method:", adjustr(method)
2974 IF (qs_control%pw_grid_opt%spherical) THEN
2975 WRITE (unit=output_unit, fmt="(T2,A,T61,A)") &
2976 "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2977 ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2978 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2979 "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2980 ELSE
2981 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2982 "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2983 END IF
2984 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2985 "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2986 IF (ngrid_level == 1) THEN
2987 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2988 "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2989 ELSE
2990 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2991 "QS| Density cutoff [a.u.]:", qs_control%cutoff
2992 IF (qs_control%commensurate_mgrids) THEN
2993 WRITE (unit=output_unit, fmt="(T2,A)") "QS| Using commensurate multigrids"
2994 END IF
2995 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2996 "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2997 WRITE (unit=output_unit, fmt="(T2,A,I3,A,T71,F10.1)") &
2998 ("QS| ", igrid_level, ") grid level", &
2999 qs_control%e_cutoff(igrid_level), &
3000 igrid_level=2, SIZE(qs_control%e_cutoff))
3001 END IF
3002 IF (qs_control%pao) THEN
3003 WRITE (unit=output_unit, fmt="(T2,A)") "QS| PAO active"
3004 END IF
3005 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
3006 "QS| Grid level progression factor:", qs_control%progression_factor
3007 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
3008 "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
3009 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3010 "QS| Interaction thresholds: eps_pgf_orb:", &
3011 qs_control%eps_pgf_orb, &
3012 "QS| eps_filter_matrix:", &
3013 qs_control%eps_filter_matrix, &
3014 "QS| eps_core_charge:", &
3015 qs_control%eps_core_charge, &
3016 "QS| eps_rho_gspace:", &
3017 qs_control%eps_rho_gspace, &
3018 "QS| eps_rho_rspace:", &
3019 qs_control%eps_rho_rspace, &
3020 "QS| eps_gvg_rspace:", &
3021 qs_control%eps_gvg_rspace, &
3022 "QS| eps_ppl:", &
3023 qs_control%eps_ppl, &
3024 "QS| eps_ppnl:", &
3025 qs_control%eps_ppnl
3026 IF (qs_control%gapw) THEN
3027 IF (qs_control%gapw_control%accurate_xcint) THEN
3028 WRITE (unit=output_unit, fmt="(T2,A,T69,F12.6)") &
3029 "QS| GAPW| XC integration using accurate scheme: Ref. exponent =", &
3030 qs_control%gapw_control%aweights
3031 END IF
3032 !
3033 SELECT CASE (qs_control%gapw_control%basis_1c)
3034 CASE (gapw_1c_orb)
3035 WRITE (unit=output_unit, fmt="(T2,A)") &
3036 "QS| GAPW| One center basis from orbital basis primitives"
3037 CASE (gapw_1c_small)
3038 WRITE (unit=output_unit, fmt="(T2,A)") &
3039 "QS| GAPW| One center basis extended with primitives (small:s)"
3040 CASE (gapw_1c_medium)
3041 WRITE (unit=output_unit, fmt="(T2,A)") &
3042 "QS| GAPW| One center basis extended with primitives (medium:sp)"
3043 CASE (gapw_1c_large)
3044 WRITE (unit=output_unit, fmt="(T2,A)") &
3045 "QS| GAPW| One center basis extended with primitives (large:spd)"
3046 CASE (gapw_1c_very_large)
3047 WRITE (unit=output_unit, fmt="(T2,A)") &
3048 "QS| GAPW| One center basis extended with primitives (very large:spdf)"
3049 CASE DEFAULT
3050 cpabort("basis_1c incorrect")
3051 END SELECT
3052 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3053 "QS| GAPW| eps_fit:", &
3054 qs_control%gapw_control%eps_fit, &
3055 "QS| GAPW| eps_iso:", &
3056 qs_control%gapw_control%eps_iso, &
3057 "QS| GAPW| eps_svd:", &
3058 qs_control%gapw_control%eps_svd, &
3059 "QS| GAPW| eps_cpc:", &
3060 qs_control%gapw_control%eps_cpc
3061 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3062 "QS| GAPW| atom-r-grid: quadrature:", &
3063 adjustr(quadrature)
3064 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
3065 "QS| GAPW| atom-s-grid: max l :", &
3066 qs_control%gapw_control%lmax_sphere, &
3067 "QS| GAPW| max_l_rho0 :", &
3068 qs_control%gapw_control%lmax_rho0
3069 IF (qs_control%gapw_control%non_paw_atoms) THEN
3070 WRITE (unit=output_unit, fmt="(T2,A)") &
3071 "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
3072 END IF
3073 IF (qs_control%gapw_control%nopaw_as_gpw) THEN
3074 WRITE (unit=output_unit, fmt="(T2,A)") &
3075 "QS| GAPW| The NOT PAW atoms are treated fully GPW"
3076 END IF
3077 END IF
3078 IF (qs_control%gapw_xc) THEN
3079 SELECT CASE (qs_control%gapw_control%basis_1c)
3080 CASE (gapw_1c_orb)
3081 WRITE (unit=output_unit, fmt="(T2,A)") &
3082 "QS| GAPW_XC| One center basis from orbital basis primitives"
3083 CASE (gapw_1c_small)
3084 WRITE (unit=output_unit, fmt="(T2,A)") &
3085 "QS| GAPW_XC| One center basis extended with primitives (small:s)"
3086 CASE (gapw_1c_medium)
3087 WRITE (unit=output_unit, fmt="(T2,A)") &
3088 "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
3089 CASE (gapw_1c_large)
3090 WRITE (unit=output_unit, fmt="(T2,A)") &
3091 "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
3092 CASE (gapw_1c_very_large)
3093 WRITE (unit=output_unit, fmt="(T2,A)") &
3094 "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
3095 CASE DEFAULT
3096 cpabort("basis_1c incorrect")
3097 END SELECT
3098 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3099 "QS| GAPW_XC| eps_fit:", &
3100 qs_control%gapw_control%eps_fit, &
3101 "QS| GAPW_XC| eps_iso:", &
3102 qs_control%gapw_control%eps_iso, &
3103 "QS| GAPW_XC| eps_svd:", &
3104 qs_control%gapw_control%eps_svd
3105 WRITE (unit=output_unit, fmt="(T2,A,T55,A30)") &
3106 "QS| GAPW_XC|atom-r-grid: quadrature:", &
3107 enum_i2c(enum, qs_control%gapw_control%quadrature)
3108 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
3109 "QS| GAPW_XC| atom-s-grid: max l :", &
3110 qs_control%gapw_control%lmax_sphere
3111 END IF
3112 IF (qs_control%mulliken_restraint) THEN
3113 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3114 "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
3115 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3116 "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
3117 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
3118 "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
3119 WRITE (unit=output_unit, fmt="(5I8)") qs_control%mulliken_restraint_control%atoms
3120 END IF
3121 IF (qs_control%ddapc_restraint) THEN
3122 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3123 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
3124 IF (SIZE(qs_control%ddapc_restraint_control) > 1) THEN
3125 WRITE (unit=output_unit, fmt="(T2,A,T3,I8)") &
3126 "QS| parameters for DDAPC restraint number", i
3127 END IF
3128 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3129 "QS| ddapc restraint target", ddapc_restraint_control%target
3130 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3131 "QS| ddapc restraint strength", ddapc_restraint_control%strength
3132 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
3133 "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
3134 WRITE (unit=output_unit, fmt="(5I8)") ddapc_restraint_control%atoms
3135 WRITE (unit=output_unit, fmt="(T2,A)") "Coefficients:"
3136 WRITE (unit=output_unit, fmt="(5F6.2)") ddapc_restraint_control%coeff
3137 SELECT CASE (ddapc_restraint_control%functional_form)
3138 CASE (do_ddapc_restraint)
3139 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3140 "QS| ddapc restraint functional form :", "RESTRAINT"
3141 CASE (do_ddapc_constraint)
3142 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3143 "QS| ddapc restraint functional form :", "CONSTRAINT"
3144 CASE DEFAULT
3145 cpabort("Unknown ddapc restraint")
3146 END SELECT
3147 END DO
3148 END IF
3149 IF (qs_control%s2_restraint) THEN
3150 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3151 "QS| s2 restraint target", qs_control%s2_restraint_control%target
3152 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
3153 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
3154 SELECT CASE (qs_control%s2_restraint_control%functional_form)
3155 CASE (do_s2_restraint)
3156 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3157 "QS| s2 restraint functional form :", "RESTRAINT"
3158 cpabort("Not yet implemented")
3159 CASE (do_s2_constraint)
3160 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
3161 "QS| s2 restraint functional form :", "CONSTRAINT"
3162 CASE DEFAULT
3163 cpabort("Unknown ddapc restraint")
3164 END SELECT
3165 END IF
3166 END IF
3167 CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
3168 "DFT_CONTROL_PARAMETERS")
3169
3170 CALL timestop(handle)
3171
3172 END SUBROUTINE write_qs_control
3173
3174! **************************************************************************************************
3175!> \brief reads the input parameters needed for ddapc.
3176!> \param qs_control ...
3177!> \param qs_section ...
3178!> \param ddapc_restraint_section ...
3179!> \author fschiff
3180!> \note
3181!> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
3182!> if(qs_section is present the DFT part is read, if ddapc_restraint_section
3183!> is present ET_COUPLING is read. Avoid having both!!!
3184! **************************************************************************************************
3185 SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
3186
3187 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
3188 TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
3189
3190 INTEGER :: i, j, jj, k, n_rep
3191 INTEGER, DIMENSION(:), POINTER :: tmplist
3192 REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
3193 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
3194 TYPE(section_vals_type), POINTER :: ddapc_section
3195
3196 IF (PRESENT(ddapc_restraint_section)) THEN
3197 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
3198 IF (SIZE(qs_control%ddapc_restraint_control) >= 2) THEN
3199 cpabort("ET_COUPLING cannot be used in combination with a normal restraint")
3200 END IF
3201 ELSE
3202 ddapc_section => ddapc_restraint_section
3203 ALLOCATE (qs_control%ddapc_restraint_control(1))
3204 END IF
3205 END IF
3206
3207 IF (PRESENT(qs_section)) THEN
3208 NULLIFY (ddapc_section)
3209 ddapc_section => section_vals_get_subs_vals(qs_section, &
3210 "DDAPC_RESTRAINT")
3211 END IF
3212
3213 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3214
3215 CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
3216 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
3217
3218 CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
3219 r_val=ddapc_restraint_control%strength)
3220 CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
3221 r_val=ddapc_restraint_control%target)
3222 CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
3223 i_val=ddapc_restraint_control%functional_form)
3224 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3225 n_rep_val=n_rep)
3226 CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
3227 i_val=ddapc_restraint_control%density_type)
3228
3229 jj = 0
3230 DO k = 1, n_rep
3231 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3232 i_rep_val=k, i_vals=tmplist)
3233 DO j = 1, SIZE(tmplist)
3234 jj = jj + 1
3235 END DO
3236 END DO
3237 IF (jj < 1) cpabort("Need at least 1 atom to use ddapc constraints")
3238 ddapc_restraint_control%natoms = jj
3239 IF (ASSOCIATED(ddapc_restraint_control%atoms)) THEN
3240 DEALLOCATE (ddapc_restraint_control%atoms)
3241 END IF
3242 ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
3243 jj = 0
3244 DO k = 1, n_rep
3245 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
3246 i_rep_val=k, i_vals=tmplist)
3247 DO j = 1, SIZE(tmplist)
3248 jj = jj + 1
3249 ddapc_restraint_control%atoms(jj) = tmplist(j)
3250 END DO
3251 END DO
3252
3253 IF (ASSOCIATED(ddapc_restraint_control%coeff)) THEN
3254 DEALLOCATE (ddapc_restraint_control%coeff)
3255 END IF
3256 ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
3257 ddapc_restraint_control%coeff = 1.0_dp
3258
3259 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3260 n_rep_val=n_rep)
3261 jj = 0
3262 DO k = 1, n_rep
3263 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
3264 i_rep_val=k, r_vals=rtmplist)
3265 DO j = 1, SIZE(rtmplist)
3266 jj = jj + 1
3267 IF (jj > ddapc_restraint_control%natoms) THEN
3268 cpabort("Need the same number of coeff as there are atoms ")
3269 END IF
3270 ddapc_restraint_control%coeff(jj) = rtmplist(j)
3271 END DO
3272 END DO
3273 IF (jj < ddapc_restraint_control%natoms .AND. jj /= 0) THEN
3274 cpabort("Need no or the same number of coeff as there are atoms.")
3275 END IF
3276 END DO
3277 k = 0
3278 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
3279 IF (qs_control%ddapc_restraint_control(i)%functional_form == &
3280 do_ddapc_constraint) k = k + 1
3281 END DO
3282 IF (k == 2) CALL cp_abort(__location__, &
3283 "Only a single constraint possible yet, try to use restraints instead ")
3284
3285 END SUBROUTINE read_ddapc_section
3286
3287! **************************************************************************************************
3288!> \brief ...
3289!> \param dft_control ...
3290!> \param efield_section ...
3291!> \param cell ...
3292! **************************************************************************************************
3293 SUBROUTINE read_efield_sections(dft_control, efield_section, cell)
3294 TYPE(dft_control_type), POINTER :: dft_control
3295 TYPE(section_vals_type), POINTER :: efield_section
3296 TYPE(cell_type), OPTIONAL, POINTER :: cell
3297
3298 CHARACTER(len=default_path_length) :: file_name
3299 INTEGER :: i, io, j, n, unit_nr
3300 LOGICAL :: amplitude_explicit, intensity_explicit
3301 REAL(kind=dp), DIMENSION(:), POINTER :: tmp_vals
3302 TYPE(efield_type), POINTER :: efield
3303 TYPE(section_vals_type), POINTER :: tmp_section
3304
3305 DO i = 1, SIZE(dft_control%efield_fields)
3306 NULLIFY (dft_control%efield_fields(i)%efield)
3307 ALLOCATE (dft_control%efield_fields(i)%efield)
3308 efield => dft_control%efield_fields(i)%efield
3309 NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
3310 CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
3311 r_val=efield%strength, explicit=intensity_explicit)
3312 CALL section_vals_val_get(efield_section, "AMPLITUDE", i_rep_section=i, &
3313 r_val=efield%amplitude, explicit=amplitude_explicit)
3314
3315 IF (intensity_explicit .AND. amplitude_explicit) THEN
3316 cpabort("Both INTENSITY and AMPLITUDE provided in EFIELD section.")
3317 END IF
3318
3319 IF (intensity_explicit) THEN
3320 efield%amplitude = sqrt(efield%strength/(3.50944_dp*10.0_dp**16))
3321 END IF
3322
3323 IF (amplitude_explicit) THEN
3324 efield%strength = (3.50944_dp*10.0_dp**16)*(efield%amplitude)**2
3325 END IF
3326
3327 CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
3328 r_vals=tmp_vals)
3329 ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
3330 efield%polarisation = tmp_vals
3331 IF (PRESENT(cell)) THEN
3332 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%polarisation(1:3))
3333 END IF
3334 CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
3335 r_val=efield%phase_offset)
3336 CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
3337 i_val=efield%envelop_id)
3338 CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
3339 r_val=efield%wavelength)
3340 CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
3341 r_vals=tmp_vals)
3342 efield%vec_pot_initial = tmp_vals
3343 IF (PRESENT(cell)) THEN
3344 IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%vec_pot_initial(1:3))
3345 END IF
3346
3347 IF (efield%envelop_id == constant_env) THEN
3348 ALLOCATE (efield%envelop_i_vars(2))
3349 tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
3350 CALL section_vals_val_get(tmp_section, "START_STEP", &
3351 i_val=efield%envelop_i_vars(1))
3352 CALL section_vals_val_get(tmp_section, "END_STEP", &
3353 i_val=efield%envelop_i_vars(2))
3354 ELSE IF (efield%envelop_id == gaussian_env) THEN
3355 ALLOCATE (efield%envelop_r_vars(2))
3356 tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
3357 CALL section_vals_val_get(tmp_section, "T0", &
3358 r_val=efield%envelop_r_vars(1))
3359 CALL section_vals_val_get(tmp_section, "SIGMA", &
3360 r_val=efield%envelop_r_vars(2))
3361 ELSE IF (efield%envelop_id == ramp_env) THEN
3362 ALLOCATE (efield%envelop_i_vars(4))
3363 tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
3364 CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
3365 i_val=efield%envelop_i_vars(1))
3366 CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
3367 i_val=efield%envelop_i_vars(2))
3368 CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
3369 i_val=efield%envelop_i_vars(3))
3370 CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
3371 i_val=efield%envelop_i_vars(4))
3372 ELSE IF (efield%envelop_id == custom_env) THEN
3373 tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
3374 CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
3375 CALL open_file(file_name=trim(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
3376 !Determine the number of lines in file
3377 n = 0
3378 DO WHILE (.true.)
3379 READ (unit_nr, *, iostat=io)
3380 IF (io /= 0) EXIT
3381 n = n + 1
3382 END DO
3383 rewind(unit_nr)
3384 ALLOCATE (efield%envelop_r_vars(n + 1))
3385 !Store the timestep of the list in the first entry of the r_vars
3386 CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
3387 !Read the file
3388 DO j = 2, n + 1
3389 READ (unit_nr, *) efield%envelop_r_vars(j)
3390 efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
3391 END DO
3392 CALL close_file(unit_nr)
3393 END IF
3394 END DO
3395 END SUBROUTINE read_efield_sections
3396
3397! **************************************************************************************************
3398!> \brief reads the input parameters needed real time propagation
3399!> \param dft_control ...
3400!> \param rtp_section ...
3401!> \author fschiff
3402! **************************************************************************************************
3403 SUBROUTINE read_rtp_section(dft_control, rtp_section)
3404
3405 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
3406 TYPE(section_vals_type), POINTER :: rtp_section
3407
3408 INTEGER :: i, j, n_elems
3409 INTEGER, DIMENSION(:), POINTER :: tmp
3410 LOGICAL :: is_present, linearize_bse_propagation, &
3411 local_moment_possible
3412 TYPE(section_vals_type), POINTER :: proj_mo_section, subsection
3413
3414 ALLOCATE (dft_control%rtp_control)
3415 CALL section_vals_val_get(rtp_section, "MAX_ITER", &
3416 i_val=dft_control%rtp_control%max_iter)
3417 CALL section_vals_val_get(rtp_section, "MAT_EXP", &
3418 i_val=dft_control%rtp_control%mat_exp)
3419 CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
3420 i_val=dft_control%rtp_control%aspc_order)
3421 CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
3422 r_val=dft_control%rtp_control%eps_exp)
3423 CALL section_vals_val_get(rtp_section, "RTBSE%_SECTION_PARAMETERS_", &
3424 i_val=dft_control%rtp_control%rtp_method)
3425 CALL section_vals_val_get(rtp_section, "RTBSE%RTBSE_HAMILTONIAN", &
3426 i_val=dft_control%rtp_control%rtbse_ham)
3427 CALL section_vals_val_get(rtp_section, "RTBSE%LINEARIZED_BSE_PROPAGATION", &
3428 l_val=linearize_bse_propagation)
3429 ! Change rtp_method to linearized bse. The section parameter also feeds bs_env%rtp_method,
3430 ! which gates the W(w=0) build in the GW step - TDDFT there would dispatch the linearized
3431 ! propagator with no screened interaction to propagate with, so reject the combination.
3432 IF (linearize_bse_propagation) THEN
3433 IF (dft_control%rtp_control%rtp_method /= rtp_method_bse) THEN
3434 CALL cp_abort(__location__, &
3435 "LINEARIZED_BSE_PROPAGATION requires the RTBSE section opened as "// &
3436 "'&RTBSE' or '&RTBSE RTBSE', not '&RTBSE TDDFT'.")
3437 END IF
3438 dft_control%rtp_control%rtp_method = rtp_method_bse_linearized
3439 END IF
3440
3441 CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
3442 i_val=dft_control%rtp_control%propagator)
3443 CALL section_vals_val_get(rtp_section, "EPS_ITER", &
3444 r_val=dft_control%rtp_control%eps_ener)
3445 CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
3446 i_val=dft_control%rtp_control%initial_wfn)
3447 CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
3448 l_val=dft_control%rtp_control%hfx_redistribute)
3449 CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
3450 l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
3451 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
3452 l_val=dft_control%rtp_control%apply_delta_pulse)
3453 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
3454 l_val=dft_control%rtp_control%apply_delta_pulse_mag)
3455 CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
3456 l_val=dft_control%rtp_control%velocity_gauge)
3457 CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
3458 l_val=dft_control%rtp_control%nl_gauge_transform)
3459 CALL section_vals_val_get(rtp_section, "PERIODIC", &
3460 l_val=dft_control%rtp_control%periodic)
3461 CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
3462 l_val=dft_control%rtp_control%linear_scaling)
3463 CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
3464 i_val=dft_control%rtp_control%mcweeny_max_iter)
3465 CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
3466 i_val=dft_control%rtp_control%acc_ref)
3467 CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
3468 r_val=dft_control%rtp_control%mcweeny_eps)
3469 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
3470 r_val=dft_control%rtp_control%delta_pulse_scale)
3471 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
3472 i_vals=tmp)
3473 dft_control%rtp_control%delta_pulse_direction = tmp
3474 CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
3475 i_val=dft_control%rtp_control%sc_check_start)
3476 proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
3477 CALL section_vals_get(proj_mo_section, explicit=is_present)
3478 IF (is_present) THEN
3479 IF (dft_control%rtp_control%linear_scaling) THEN
3480 CALL cp_abort(__location__, &
3481 "You have defined a time dependent projection of mos, but "// &
3482 "only the density matrix is propagated (DENSITY_PROPAGATION "// &
3483 ".TRUE.). Please either use MO-based real time DFT or do not "// &
3484 "define any PRINT%PROJECTION_MO section")
3485 END IF
3486 dft_control%rtp_control%is_proj_mo = .true.
3487 ELSE
3488 dft_control%rtp_control%is_proj_mo = .false.
3489 END IF
3490 ! Moment trace
3491 local_moment_possible = (dft_control%rtp_control%rtp_method == rtp_method_bse .OR. &
3492 dft_control%rtp_control%rtp_method == rtp_method_bse_linearized) .OR. &
3493 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3494 ! TODO : Implement for other moment operators
3495 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS")
3496 CALL section_vals_get(subsection, explicit=is_present)
3497 ! Trigger the flag
3498 dft_control%rtp_control%save_local_moments = &
3499 is_present .OR. dft_control%rtp_control%save_local_moments
3500 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3501 CALL cp_abort(__location__, "Moments trace printing only "// &
3502 "implemented in non-periodic systems in linear scaling. "// &
3503 "Please use DFT%PRINT%MOMENTS for other printing.")
3504 END IF
3505 CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE", &
3506 i_val=dft_control%rtp_control%moment_trace_ref_type)
3507 CALL section_vals_val_get(rtp_section, "PRINT%MOMENTS%REFERENCE_POINT", &
3508 r_vals=dft_control%rtp_control%moment_trace_user_ref_point)
3509 ! Moment Fourier transform
3510 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%MOMENTS_FT")
3511 CALL section_vals_get(subsection, explicit=is_present)
3512 ! Trigger the flag
3513 dft_control%rtp_control%save_local_moments = &
3514 is_present .OR. dft_control%rtp_control%save_local_moments
3515 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3516 ! Not implemented
3517 CALL cp_abort(__location__, "Moments Fourier transform printing "// &
3518 "implemented only for non-periodic systems in linear scaling.")
3519 END IF
3520 ! General FT settings
3521 CALL section_vals_val_get(rtp_section, "FT%DAMPING", &
3522 r_val=dft_control%rtp_control%ft_damping)
3523 CALL section_vals_val_get(rtp_section, "FT%START_TIME", &
3524 r_val=dft_control%rtp_control%ft_t0)
3525 ! Padé settings
3526 subsection => section_vals_get_subs_vals(rtp_section, "FT%PADE")
3527 CALL section_vals_val_get(subsection, "_SECTION_PARAMETERS_", &
3528 l_val=dft_control%rtp_control%pade_requested)
3529 CALL section_vals_val_get(subsection, "E_MIN", &
3530 r_val=dft_control%rtp_control%pade_e_min)
3531 CALL section_vals_val_get(subsection, "E_STEP", &
3532 r_val=dft_control%rtp_control%pade_e_step)
3533 CALL section_vals_val_get(subsection, "E_MAX", &
3534 r_val=dft_control%rtp_control%pade_e_max)
3535 CALL section_vals_val_get(subsection, "FIT_E_MIN", &
3536 r_val=dft_control%rtp_control%pade_fit_e_min)
3537 CALL section_vals_val_get(subsection, "FIT_E_MAX", &
3538 r_val=dft_control%rtp_control%pade_fit_e_max)
3539 ! If default settings used for fit_e_min/max, rewrite with appropriate values
3540 IF (dft_control%rtp_control%pade_fit_e_min < 0) THEN
3541 dft_control%rtp_control%pade_fit_e_min = dft_control%rtp_control%pade_e_min
3542 END IF
3543 IF (dft_control%rtp_control%pade_fit_e_max < 0) THEN
3544 dft_control%rtp_control%pade_fit_e_max = dft_control%rtp_control%pade_e_max
3545 END IF
3546 ! Polarizability settings
3547 subsection => section_vals_get_subs_vals(rtp_section, "PRINT%POLARIZABILITY")
3548 CALL section_vals_get(subsection, explicit=is_present)
3549 ! Trigger the flag
3550 dft_control%rtp_control%save_local_moments = &
3551 is_present .OR. dft_control%rtp_control%save_local_moments
3552 IF (is_present .AND. (.NOT. local_moment_possible)) THEN
3553 ! Not implemented
3554 CALL cp_abort(__location__, "Polarizability printing "// &
3555 "implemented only for non-periodic systems.")
3556 END IF
3557 CALL section_vals_val_get(subsection, "ELEMENT", explicit=is_present, n_rep_val=n_elems)
3558 NULLIFY (dft_control%rtp_control%print_pol_elements)
3559 IF (is_present) THEN
3560 ! Explicit list of elements
3561 ! Allocate the array
3562 ALLOCATE (dft_control%rtp_control%print_pol_elements(n_elems, 2))
3563 DO i = 1, n_elems
3564 CALL section_vals_val_get(subsection, "ELEMENT", i_vals=tmp, i_rep_val=i)
3565 dft_control%rtp_control%print_pol_elements(i, :) = tmp(:)
3566 END DO
3567 ! Do basic sanity checks for pol_element
3568 DO i = 1, n_elems
3569 DO j = 1, 2
3570 IF (dft_control%rtp_control%print_pol_elements(i, j) > 3 .OR. &
3571 dft_control%rtp_control%print_pol_elements(i, j) < 1) THEN
3572 cpabort("Polarisation tensor element not 1,2 or 3 in at least one index")
3573 END IF
3574 END DO
3575 END DO
3576 END IF
3577
3578 ! Finally, allow printing of FT observables also in the case when they are not explicitly
3579 ! required, but they are available, i.e. non-periodic linear scaling calculation
3580 dft_control%rtp_control%save_local_moments = &
3581 dft_control%rtp_control%save_local_moments .OR. &
3582 ((.NOT. dft_control%rtp_control%periodic) .AND. dft_control%rtp_control%linear_scaling)
3583
3584 END SUBROUTINE read_rtp_section
3585! **************************************************************************************************
3586!> \brief Tries to guess the elements of polarization to print
3587!> \param dftc DFT parameters
3588!> \param elems 2D array, where the guessed element indeces are stored
3589!> \date 11.2025
3590!> \author Stepan Marek
3591! **************************************************************************************************
3592 SUBROUTINE guess_pol_elements(dftc, elems)
3593 TYPE(dft_control_type) :: dftc
3594 INTEGER, DIMENSION(:, :), POINTER :: elems
3595
3596 INTEGER :: i, i_nonzero, n_nonzero
3597 LOGICAL :: pol_vector_known
3598 REAL(kind=dp), DIMENSION(3) :: pol_vector
3599
3600 pol_vector_known = .false.
3601
3602 ! TODO : More relevant elements for magnetic pulse?
3603 IF (dftc%rtp_control%apply_delta_pulse .OR. dftc%rtp_control%apply_delta_pulse_mag) THEN
3604 pol_vector(:) = real(dftc%rtp_control%delta_pulse_direction(:), kind=dp)
3605 ELSE
3606 ! Maybe RT field is applied?
3607 pol_vector(:) = dftc%efield_fields(1)%efield%polarisation(:)
3608 END IF
3609 IF (dot_product(pol_vector, pol_vector) > 0.0_dp) pol_vector_known = .true.
3610
3611 IF (.NOT. pol_vector_known) THEN
3612 cpabort("Cannot guess polarization elements - please specify!")
3613 ELSE
3614 ! Check whether just one element is non-zero
3615 n_nonzero = 0
3616 DO i = 1, 3
3617 IF (pol_vector(i) /= 0.0_dp) THEN
3618 n_nonzero = n_nonzero + 1
3619 i_nonzero = i
3620 END IF
3621 END DO
3622 IF (n_nonzero > 1) THEN
3623 CALL cp_abort(__location__, &
3624 "More than one non-zero field elements - "// &
3625 "cannot guess polarizability elements - please specify!")
3626 ELSE IF (n_nonzero == 0) THEN
3627 CALL cp_abort(__location__, &
3628 "No non-zero field elements - "// &
3629 "cannot guess polarizability elements - please specify!")
3630 ELSE
3631 ! Clear guess can be made
3632 NULLIFY (elems)
3633 ALLOCATE (elems(3, 2))
3634 DO i = 1, 3
3635 elems(i, 1) = i
3636 elems(i, 2) = i_nonzero
3637 END DO
3638 END IF
3639 END IF
3640 END SUBROUTINE guess_pol_elements
3641
3642! **************************************************************************************************
3643!> \brief Parses the BLOCK_LIST keywords from the ADMM section
3644!> \param admm_control ...
3645!> \param dft_section ...
3646! **************************************************************************************************
3647 SUBROUTINE read_admm_block_list(admm_control, dft_section)
3648 TYPE(admm_control_type), POINTER :: admm_control
3649 TYPE(section_vals_type), POINTER :: dft_section
3650
3651 INTEGER :: irep, list_size, n_rep
3652 INTEGER, DIMENSION(:), POINTER :: tmplist
3653
3654 NULLIFY (tmplist)
3655
3656 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3657 n_rep_val=n_rep)
3658
3659 ALLOCATE (admm_control%blocks(n_rep))
3660
3661 DO irep = 1, n_rep
3662 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
3663 i_rep_val=irep, i_vals=tmplist)
3664 list_size = SIZE(tmplist)
3665 ALLOCATE (admm_control%blocks(irep)%list(list_size))
3666 admm_control%blocks(irep)%list(:) = tmplist(:)
3667 END DO
3668
3669 END SUBROUTINE read_admm_block_list
3670
3671! **************************************************************************************************
3672!> \brief ...
3673!> \param dft_control ...
3674!> \param hairy_probes_section ...
3675!> \param
3676!> \param
3677! **************************************************************************************************
3678 SUBROUTINE read_hairy_probes_sections(dft_control, hairy_probes_section)
3679 TYPE(dft_control_type), POINTER :: dft_control
3680 TYPE(section_vals_type), POINTER :: hairy_probes_section
3681
3682 INTEGER :: i, j, jj, kk, n_rep
3683 INTEGER, DIMENSION(:), POINTER :: tmplist
3684
3685 DO i = 1, SIZE(dft_control%probe)
3686 NULLIFY (dft_control%probe(i)%atom_ids)
3687
3688 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, n_rep_val=n_rep)
3689 jj = 0
3690 DO kk = 1, n_rep
3691 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3692 jj = jj + SIZE(tmplist)
3693 END DO
3694
3695 dft_control%probe(i)%natoms = jj
3696 IF (dft_control%probe(i)%natoms < 1) THEN
3697 cpabort("Need at least 1 atom to use hair probes formalism")
3698 END IF
3699 ALLOCATE (dft_control%probe(i)%atom_ids(dft_control%probe(i)%natoms))
3700
3701 jj = 0
3702 DO kk = 1, n_rep
3703 CALL section_vals_val_get(hairy_probes_section, "ATOM_IDS", i_rep_section=i, i_rep_val=kk, i_vals=tmplist)
3704 DO j = 1, SIZE(tmplist)
3705 jj = jj + 1
3706 dft_control%probe(i)%atom_ids(jj) = tmplist(j)
3707 END DO
3708 END DO
3709
3710 CALL section_vals_val_get(hairy_probes_section, "MU", i_rep_section=i, r_val=dft_control%probe(i)%mu)
3711
3712 CALL section_vals_val_get(hairy_probes_section, "T", i_rep_section=i, r_val=dft_control%probe(i)%T)
3713
3714 CALL section_vals_val_get(hairy_probes_section, "ALPHA", i_rep_section=i, r_val=dft_control%probe(i)%alpha)
3715
3716 CALL section_vals_val_get(hairy_probes_section, "eps_hp", i_rep_section=i, r_val=dft_control%probe(i)%eps_hp)
3717 END DO
3718
3719 END SUBROUTINE read_hairy_probes_sections
3720! **************************************************************************************************
3721
3722END 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::katbashev2025
integer, save, public katbashev2025
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::stengel2009
integer, save, public stengel2009
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::andreussi2019
integer, save, public andreussi2019
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::rocha2006
integer, save, public rocha2006
Definition bibliography.F:36
bibliography::lippert1997
integer, save, public lippert1997
Definition bibliography.F:36
bibliography::chai2025a
integer, save, public chai2025a
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::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
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::cell_transform_input_cartesian
subroutine, public cell_transform_input_cartesian(cell, vector)
Transform a Cartesian real-space vector from the user input cell frame into CP2K's canonical internal...
Definition cell_types.F:284
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:992
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1410
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1439
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:923
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1386
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:2933
cp_control_utils::read_rixs_control
subroutine, public read_rixs_control(rixs_control, rixs_section, qs_control)
Reads the input and stores in the rixs_control_type.
Definition cp_control_utils.F:877
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section, cell)
...
Definition cp_control_utils.F:997
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:2161
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section, cell)
...
Definition cp_control_utils.F:120
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:2705
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:2407
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:3186
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:902
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:311
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:122
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:1073
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:229
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_spline_utils
utils to manipulate splines on the regular grid of a pw
Definition cp_spline_utils.F:14
cp_spline_utils::pw_interp
integer, parameter, public pw_interp
Definition cp_spline_utils.F:38
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:1251
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:1222
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:1406
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:597
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:592
input_constants::rtp_method_bse_linearized
integer, parameter, public rtp_method_bse_linearized
Definition input_constants.F:986
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:263
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:888
input_constants::do_se_lr_ewald_gks
integer, parameter, public do_se_lr_ewald_gks
Definition input_constants.F:294
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:903
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1388
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:790
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:888
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:263
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:790
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:513
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:263
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:241
input_constants::tblite_scc_mixer_cp2k
integer, parameter, public tblite_scc_mixer_cp2k
Definition input_constants.F:1394
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:263
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:888
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:263
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:750
input_constants::tblite_scc_mixer_none
integer, parameter, public tblite_scc_mixer_none
Definition input_constants.F:1394
input_constants::tblite_mixer_memory_inherit
integer, parameter, public tblite_mixer_memory_inherit
Definition input_constants.F:1400
input_constants::do_se_lr_none
integer, parameter, public do_se_lr_none
Definition input_constants.F:294
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:888
input_constants::do_se_lr_ewald
integer, parameter, public do_se_lr_ewald
Definition input_constants.F:294
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:897
input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:977
input_constants::tblite_solver_gvd
integer, parameter, public tblite_solver_gvd
Definition input_constants.F:1414
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition input_constants.F:290
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:241
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:903
input_constants::tblite_cli_solution_state_gsolv
integer, parameter, public tblite_cli_solution_state_gsolv
Definition input_constants.F:1429
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:918
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:653
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:597
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:977
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1194
input_constants::tblite_cli_solvation_gb
integer, parameter, public tblite_cli_solvation_gb
Definition input_constants.F:1418
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1194
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:592
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1240
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:903
input_constants::tblite_solver_gvr
integer, parameter, public tblite_solver_gvr
Definition input_constants.F:1414
input_constants::sccs_saa_andreussi
integer, parameter, public sccs_saa_andreussi
Definition input_constants.F:1235
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:918
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:897
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1394
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:897
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:263
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:903
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:903
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:241
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:903
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:888
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:263
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:903
input_constants::tblite_cli_solvation_alpb
integer, parameter, public tblite_cli_solvation_alpb
Definition input_constants.F:1418
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:918
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:903
input_constants::tblite_cli_born_kernel_auto
integer, parameter, public tblite_cli_born_kernel_auto
Definition input_constants.F:1425
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:263
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:241
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:903
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:653
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:247
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:241
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:986
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:263
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:918
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:897
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:888
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1235
input_constants::tblite_scc_mixer_auto
integer, parameter, public tblite_scc_mixer_auto
Definition input_constants.F:1394
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:977
input_constants::tblite_cli_solvation_cpcm
integer, parameter, public tblite_cli_solvation_cpcm
Definition input_constants.F:1418
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1240
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:263
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:653
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:263
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:263
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:726
input_constants::tblite_cli_solvation_gbe
integer, parameter, public tblite_cli_solvation_gbe
Definition input_constants.F:1418
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1240
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:605
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:247
input_constants::gfn_tblite
integer, parameter, public gfn_tblite
Definition input_constants.F:1388
input_constants::do_se_lr_ewald_r3
integer, parameter, public do_se_lr_ewald_r3
Definition input_constants.F:294
input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition input_constants.F:290
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:888
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:263
input_constants::tblite_cli_solvation_gbsa
integer, parameter, public tblite_cli_solvation_gbsa
Definition input_constants.F:1418
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:592
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:592
input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition input_constants.F:290
input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:977
input_constants::tblite_guess_ceh
integer, parameter, public tblite_guess_ceh
Definition input_constants.F:1409
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:263
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:750
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:247
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1240
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:263
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:918
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1235
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:592
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:915
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:918
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:263
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:915
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:131
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:164
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:263
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:903
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:164
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:171
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:122
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:489
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:1233
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
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:735
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:481
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:708
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:1052
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, nequip, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
Cleans the potential parameter type.
Definition pair_potential_types.F:1092
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:730
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
xas_tdp_types
Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP envir...
Definition xas_tdp_types.F:13
xas_tdp_types::read_xas_tdp_control
subroutine, public read_xas_tdp_control(xas_tdp_control, xas_tdp_section)
Reads the inputs and stores in xas_tdp_control_type.
Definition xas_tdp_types.F:486
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:115
xc::xc_uses_kinetic_energy_density
logical function, public xc_uses_kinetic_energy_density(xc_fun_section, lsd)
...
Definition xc.F:95
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::admm_control_type
Definition cp_control_types.F:461
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:432
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_control_types::efield_type
Definition cp_control_types.F:389
cp_control_types::qs_control_type
Definition cp_control_types.F:499
cp_control_types::rixs_control_type
Definition cp_control_types.F:741
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:634
cp_control_types::xtb_control_type
Definition cp_control_types.F:255
cp_control_types::xtb_reference_cli_type
Definition cp_control_types.F:223
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:89
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