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