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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 2000-2024 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, repasky2002, rocha2006, schenter2008, &
15 seifert1996, souza2002, stengel2009, stewart1989, stewart2007, thiel1992, umari2002, &
16 vanvoorhis2015, vandevondele2005a, vandevondele2005b, yin2017, zhechkov2005, cite_reference
17 USE cp_control_types, ONLY: &
18 admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
19 dft_control_create, dft_control_type, efield_type, expot_control_create, &
20 maxwell_control_create, qs_control_type, tddfpt2_control_type, tddfpt_control_create, &
21 tddfpt_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_units, ONLY: cp_unit_from_cp2k,&
29 cp_unit_to_cp2k
30 USE force_fields_input, ONLY: read_gp_section
31 USE input_constants, ONLY: &
32 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
33 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41 do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
42 do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
43 do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
44 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
45 do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
46 do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
47 do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
48 gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
49 gaussian_env, no_admm_type, numerical, ramp_env, real_time_propagation, sccs_andreussi, &
50 sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
51 sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
52 sic_mauri_us, sic_none, slater, tddfpt_dipole_length, tddfpt_excitations, &
53 tddfpt_kernel_stda, use_mom_ref_user
54 USE input_cp2k_check, ONLY: xc_functionals_expand
55 USE input_cp2k_dft, ONLY: create_dft_section
56 USE input_enumeration_types, ONLY: enum_i2c,&
57 enumeration_type
58 USE input_keyword_types, ONLY: keyword_get,&
59 keyword_type
60 USE input_section_types, ONLY: &
61 section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
62 section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
63 USE kinds, ONLY: default_path_length,&
64 default_string_length,&
65 dp
66 USE mathconstants, ONLY: fourpi
67 USE pair_potential_types, ONLY: pair_potential_reallocate
68 USE periodic_table, ONLY: get_ptable_info
69 USE qs_cdft_utils, ONLY: read_cdft_control_section
70 USE string_utilities, ONLY: uppercase
71 USE util, ONLY: sort
72 USE xc, ONLY: xc_uses_kinetic_energy_density,&
73 xc_uses_norm_drho
74 USE xc_input_constants, ONLY: xc_deriv_collocate
75 USE xc_write_output, ONLY: xc_write
76#include "./base/base_uses.f90"
77
78 IMPLICIT NONE
79
80 PRIVATE
81
82 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
83
84 PUBLIC :: read_dft_control, &
85 read_mgrid_section, &
86 read_qs_section, &
87 read_tddfpt_control, &
88 read_tddfpt2_control, &
89 write_dft_control, &
90 write_qs_control, &
91 write_admm_control, &
92 read_ddapc_section
93CONTAINS
94
95! **************************************************************************************************
96!> \brief ...
97!> \param dft_control ...
98!> \param dft_section ...
99! **************************************************************************************************
100 SUBROUTINE read_dft_control(dft_control, dft_section)
101 TYPE(dft_control_type), POINTER :: dft_control
102 TYPE(section_vals_type), POINTER :: dft_section
103
104 CHARACTER(len=default_path_length) :: basis_set_file_name, potential_file_name
105 CHARACTER(LEN=default_string_length), &
106 DIMENSION(:), POINTER :: tmpstringlist
107 INTEGER :: admmtype, excitations, irep, isize, &
108 method_id, nrep, xc_deriv_method_id
109 LOGICAL :: do_ot, do_rtp, exopt1, exopt2, exopt3, &
110 explicit, is_present, l_param, not_se, &
111 was_present
112 REAL(kind=dp) :: density_cut, gradient_cut, tau_cut
113 REAL(kind=dp), DIMENSION(:), POINTER :: pol
114 TYPE(cp_logger_type), POINTER :: logger
115 TYPE(section_vals_type), POINTER :: maxwell_section, sccs_section, &
116 scf_section, tmp_section, &
117 xc_fun_section, xc_section
118
119 was_present = .false.
120
121 logger => cp_get_default_logger()
122
123 NULLIFY (tmp_section, xc_fun_section, xc_section)
124 ALLOCATE (dft_control)
125 CALL dft_control_create(dft_control)
126 ! determine wheather this is a semiempirical or DFTB run
127 ! --> (no XC section needs to be provided)
128 not_se = .true.
129 CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
130 SELECT CASE (method_id)
131 CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
132 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
133 not_se = .false.
134 END SELECT
135 ! Check for XC section and XC_FUNCTIONAL section
136 xc_section => section_vals_get_subs_vals(dft_section, "XC")
137 CALL section_vals_get(xc_section, explicit=is_present)
138 IF (.NOT. is_present .AND. not_se) THEN
139 cpabort("XC section missing.")
140 END IF
141 IF (is_present) THEN
142 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
143 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
144 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
145 ! Perform numerical stability checks and possibly correct the issues
146 IF (density_cut <= epsilon(0.0_dp)*100.0_dp) &
147 CALL cp_warn(__location__, &
148 "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
149 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
150 density_cut = max(epsilon(0.0_dp)*100.0_dp, density_cut)
151 IF (gradient_cut <= epsilon(0.0_dp)*100.0_dp) &
152 CALL cp_warn(__location__, &
153 "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
154 "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
155 gradient_cut = max(epsilon(0.0_dp)*100.0_dp, gradient_cut)
156 IF (tau_cut <= epsilon(0.0_dp)*100.0_dp) &
157 CALL cp_warn(__location__, &
158 "TAU_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 tau_cut = max(epsilon(0.0_dp)*100.0_dp, tau_cut)
161 CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
162 CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
163 CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
164 END IF
165 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
166 CALL section_vals_get(xc_fun_section, explicit=is_present)
167 IF (.NOT. is_present .AND. not_se) THEN
168 cpabort("XC_FUNCTIONAL section missing.")
169 END IF
170 scf_section => section_vals_get_subs_vals(dft_section, "SCF")
171 CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
172 CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
173 IF (dft_control%uks .OR. dft_control%roks) THEN
174 dft_control%nspins = 2
175 ELSE
176 dft_control%nspins = 1
177 END IF
178
179 dft_control%lsd = (dft_control%nspins > 1)
180 dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
181
182 xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
183 dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
184 .AND. (xc_deriv_method_id == xc_deriv_collocate))
185 IF (dft_control%drho_by_collocation) THEN
186 cpabort("derivatives by collocation not implemented")
187 END IF
188
189 ! Automatic auxiliary basis set generation
190 CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
191 DO irep = 1, nrep
192 CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
193 IF (SIZE(tmpstringlist) == 2) THEN
194 CALL uppercase(tmpstringlist(2))
195 SELECT CASE (tmpstringlist(2))
196 CASE ("X")
197 isize = -1
198 CASE ("SMALL")
199 isize = 0
200 CASE ("MEDIUM")
201 isize = 1
202 CASE ("LARGE")
203 isize = 2
204 CASE ("HUGE")
205 isize = 3
206 CASE DEFAULT
207 cpwarn("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
208 END SELECT
209 !
210 SELECT CASE (tmpstringlist(1))
211 CASE ("X")
212 CASE ("RI_AUX")
213 dft_control%auto_basis_ri_aux = isize
214 CASE ("AUX_FIT")
215 dft_control%auto_basis_aux_fit = isize
216 CASE ("LRI_AUX")
217 dft_control%auto_basis_lri_aux = isize
218 CASE ("P_LRI_AUX")
219 dft_control%auto_basis_p_lri_aux = isize
220 CASE ("RI_HXC")
221 dft_control%auto_basis_ri_hxc = isize
222 CASE ("RI_XAS")
223 dft_control%auto_basis_ri_xas = isize
224 CASE ("RI_HFX")
225 dft_control%auto_basis_ri_hfx = isize
226 CASE DEFAULT
227 cpwarn("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
228 END SELECT
229 ELSE
230 CALL cp_abort(__location__, &
231 "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
232 END IF
233 END DO
234
235 !! check if we do wavefunction fitting
236 tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
237 CALL section_vals_get(tmp_section, explicit=is_present)
238 dft_control%do_admm = is_present
239 dft_control%do_admm_mo = .false.
240 dft_control%do_admm_dm = .false.
241 IF (is_present) THEN
242 do_ot = .false.
243 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
244 CALL admm_control_create(dft_control%admm_control)
245
246 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
247 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
248 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
249 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
250 dft_control%admm_control%admm_type = admmtype
251 SELECT CASE (admmtype)
252 CASE (no_admm_type)
253 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
254 dft_control%admm_control%purification_method = method_id
255 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
256 dft_control%admm_control%method = method_id
257 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
258 dft_control%admm_control%scaling_model = method_id
259 CASE (admm1_type)
260 ! METHOD BASIS_PROJECTION
261 ! ADMM_PURIFICATION_METHOD choose
262 ! EXCH_SCALING_MODEL NONE
263 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
264 dft_control%admm_control%purification_method = method_id
265 dft_control%admm_control%method = do_admm_basis_projection
266 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
267 CASE (admm2_type)
268 ! METHOD BASIS_PROJECTION
269 ! ADMM_PURIFICATION_METHOD NONE
270 ! EXCH_SCALING_MODEL NONE
271 dft_control%admm_control%purification_method = do_admm_purify_none
272 dft_control%admm_control%method = do_admm_basis_projection
273 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
274 CASE (admms_type)
275 ! ADMM_PURIFICATION_METHOD NONE
276 ! METHOD CHARGE_CONSTRAINED_PROJECTION
277 ! EXCH_SCALING_MODEL MERLOT
278 dft_control%admm_control%purification_method = do_admm_purify_none
279 dft_control%admm_control%method = do_admm_charge_constrained_projection
280 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
281 CASE (admmp_type)
282 ! ADMM_PURIFICATION_METHOD NONE
283 ! METHOD BASIS_PROJECTION
284 ! EXCH_SCALING_MODEL MERLOT
285 dft_control%admm_control%purification_method = do_admm_purify_none
286 dft_control%admm_control%method = do_admm_basis_projection
287 dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
288 CASE (admmq_type)
289 ! ADMM_PURIFICATION_METHOD NONE
290 ! METHOD CHARGE_CONSTRAINED_PROJECTION
291 ! EXCH_SCALING_MODEL NONE
292 dft_control%admm_control%purification_method = do_admm_purify_none
293 dft_control%admm_control%method = do_admm_charge_constrained_projection
294 dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
295 CASE DEFAULT
296 CALL cp_abort(__location__, &
297 "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
298 END SELECT
299
300 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
301 r_val=dft_control%admm_control%eps_filter)
302
303 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
304 dft_control%admm_control%aux_exch_func = method_id
305
306 ! parameters for X functional
307 dft_control%admm_control%aux_exch_func_param = .false.
308 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
309 r_val=dft_control%admm_control%aux_x_param(1))
310 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
311 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
312 r_val=dft_control%admm_control%aux_x_param(2))
313 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
314 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
315 r_val=dft_control%admm_control%aux_x_param(3))
316 IF (explicit) dft_control%admm_control%aux_exch_func_param = .true.
317
318 CALL read_admm_block_list(dft_control%admm_control, dft_section)
319
320 ! check for double assignments
321 SELECT CASE (admmtype)
322 CASE (admm2_type)
323 IF (exopt2) CALL cp_warn(__location__, &
324 "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
325 IF (exopt3) CALL cp_warn(__location__, &
326 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
327 CASE (admm1_type, admms_type, admmp_type, admmq_type)
328 IF (exopt1) CALL cp_warn(__location__, &
329 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
330 IF (exopt2) CALL cp_warn(__location__, &
331 "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
332 IF (exopt3) CALL cp_warn(__location__, &
333 "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
334 END SELECT
335
336 ! In the case of charge-constrained projection (e.g. according to Merlot),
337 ! there is no purification needed and hence, do_admm_purify_none has to be set.
338
339 IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
340 dft_control%admm_control%method == do_admm_blocked_projection) &
341 .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
342 cpabort("ADMM: Blocking and Merlot scaling are mutually exclusive.")
343 END IF
344
345 IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
346 dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
347 CALL cp_abort(__location__, &
348 "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
349 "ADMM_PURIFICATION_METHOD=NONE has to be set.")
350 END IF
351
352 IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
353 dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
354 IF (dft_control%admm_control%method /= do_admm_basis_projection) &
355 cpabort("ADMM: Chosen purification requires BASIS_PROJECTION")
356
357 IF (.NOT. do_ot) cpabort("ADMM: MO-based purification requires OT.")
358 END IF
359
360 IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
361 dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
362 dft_control%do_admm_dm = .true.
363 ELSE
364 dft_control%do_admm_mo = .true.
365 END IF
366 END IF
367
368 ! Set restricted to true, if both OT and ROKS are requested
369 !MK in principle dft_control%restricted could be dropped completely like the
370 !MK input key by using only dft_control%roks now
371 CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
372 dft_control%restricted = (dft_control%roks .AND. l_param)
373
374 CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
375 CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
376 CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
377 IF (dft_control%relax_multiplicity > 0.0_dp) THEN
378 IF (.NOT. dft_control%uks) &
379 CALL cp_abort(__location__, "The option RELAX_MULTIPLICITY is only valid for "// &
380 "unrestricted Kohn-Sham (UKS) calculations")
381 END IF
382
383 ! check for the presence of the low spin roks section
384 tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
385 CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
386
387 dft_control%sic_method_id = sic_none
388 dft_control%sic_scaling_a = 1.0_dp
389 dft_control%sic_scaling_b = 1.0_dp
390
391 ! DFT+U
392 dft_control%dft_plus_u = .false.
393 CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
394 dft_control%plus_u_method_id = method_id
395
396 ! Smearing in use
397 dft_control%smear = .false.
398
399 ! Surface dipole correction
400 dft_control%correct_surf_dip = .false.
401 CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
402 CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
403 dft_control%pos_dir_surf_dip = -1.0_dp
404 CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
405 ! another logical variable, surf_dip_correct_switch, is introduced for
406 ! implementation of "SURF_DIP_SWITCH" [SGh]
407 dft_control%switch_surf_dip = .false.
408 dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
409 CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
410 dft_control%correct_el_density_dip = .false.
411 CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
412 IF (dft_control%correct_el_density_dip) THEN
413 IF (dft_control%correct_surf_dip) THEN
414 ! Do nothing, move on
415 ELSE
416 dft_control%correct_el_density_dip = .false.
417 cpwarn("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
418 END IF
419 END IF
420
421 CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
422 c_val=basis_set_file_name)
423 CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
424 c_val=potential_file_name)
425
426 ! Read the input section
427 tmp_section => section_vals_get_subs_vals(dft_section, "sic")
428 CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
429 i_val=dft_control%sic_method_id)
430 CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
431 i_val=dft_control%sic_list_id)
432 CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
433 r_val=dft_control%sic_scaling_a)
434 CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
435 r_val=dft_control%sic_scaling_b)
436
437 ! Determine if this is a TDDFPT run
438 CALL section_vals_val_get(dft_section, "EXCITATIONS", i_val=excitations)
439 dft_control%do_tddfpt_calculation = (excitations == tddfpt_excitations)
440 IF (dft_control%do_tddfpt_calculation) THEN
441 CALL tddfpt_control_create(dft_control%tddfpt_control)
442 END IF
443
444 do_rtp = .false.
445 tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
446 CALL section_vals_get(tmp_section, explicit=is_present)
447 IF (is_present) THEN
448 CALL read_rtp_section(dft_control, tmp_section)
449 do_rtp = .true.
450 END IF
451
452 ! Read the input section
453 tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
454 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
455 IF (dft_control%do_xas_calculation) THEN
456 ! Override with section parameter
457 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
458 l_val=dft_control%do_xas_calculation)
459 END IF
460
461 tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
462 CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
463 IF (dft_control%do_xas_tdp_calculation) THEN
464 ! Override with section parameter
465 CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
466 l_val=dft_control%do_xas_tdp_calculation)
467 END IF
468
469 ! Read the finite field input section
470 dft_control%apply_efield = .false.
471 dft_control%apply_efield_field = .false. !this is for RTP
472 dft_control%apply_vector_potential = .false. !this is for RTP
473 tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
474 CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
475 IF (is_present) THEN
476 ALLOCATE (dft_control%efield_fields(nrep))
477 CALL read_efield_sections(dft_control, tmp_section)
478 IF (do_rtp) THEN
479 IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
480 dft_control%apply_efield_field = .true.
481 ELSE
482 dft_control%apply_vector_potential = .true.
483 ! Use this input value of vector potential to (re)start RTP
484 dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
485 END IF
486 ELSE
487 dft_control%apply_efield = .true.
488 cpassert(nrep == 1)
489 END IF
490 END IF
491
492 ! Read the finite field input section for periodic fields
493 tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
494 CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
495 IF (dft_control%apply_period_efield) THEN
496 ALLOCATE (dft_control%period_efield)
497 CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
498 dft_control%period_efield%polarisation(1:3) = pol(1:3)
499 CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
500 dft_control%period_efield%d_filter(1:3) = pol(1:3)
501 CALL section_vals_val_get(tmp_section, "INTENSITY", &
502 r_val=dft_control%period_efield%strength)
503 dft_control%period_efield%displacement_field = .false.
504 CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
505 l_val=dft_control%period_efield%displacement_field)
506 ! periodic fields don't work with RTP
507 cpassert(.NOT. do_rtp)
508 IF (dft_control%period_efield%displacement_field) THEN
509 CALL cite_reference(stengel2009)
510 ELSE
511 CALL cite_reference(souza2002)
512 CALL cite_reference(umari2002)
513 END IF
514 END IF
515
516 ! Read the external potential input section
517 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
518 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
519 IF (dft_control%apply_external_potential) THEN
520 CALL expot_control_create(dft_control%expot_control)
521 CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
522 l_val=dft_control%expot_control%read_from_cube)
523 CALL section_vals_val_get(tmp_section, "STATIC", &
524 l_val=dft_control%expot_control%static)
525 CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
526 r_val=dft_control%expot_control%scaling_factor)
527 ! External potential using Maxwell equation
528 maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
529 CALL section_vals_get(maxwell_section, explicit=is_present)
530 IF (is_present) THEN
531 dft_control%expot_control%maxwell_solver = .true.
532 CALL maxwell_control_create(dft_control%maxwell_control)
533 ! read the input values from Maxwell section
534 CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
535 r_val=dft_control%maxwell_control%real_test)
536 CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
537 i_val=dft_control%maxwell_control%int_test)
538 CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
539 l_val=dft_control%maxwell_control%log_test)
540 ELSE
541 dft_control%expot_control%maxwell_solver = .false.
542 END IF
543 END IF
544
545 ! Read the SCCS input section if present
546 sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
547 CALL section_vals_get(sccs_section, explicit=is_present)
548 IF (is_present) THEN
549 ! Check section parameter if SCCS is activated
550 CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
551 l_val=dft_control%do_sccs)
552 IF (dft_control%do_sccs) THEN
553 ALLOCATE (dft_control%sccs_control)
554 CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
555 r_val=dft_control%sccs_control%epsilon_solvent)
556 CALL section_vals_val_get(sccs_section, "ALPHA", &
557 r_val=dft_control%sccs_control%alpha_solvent)
558 CALL section_vals_val_get(sccs_section, "BETA", &
559 r_val=dft_control%sccs_control%beta_solvent)
560 CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
561 r_val=dft_control%sccs_control%delta_rho)
562 CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
563 i_val=dft_control%sccs_control%derivative_method)
564 CALL section_vals_val_get(sccs_section, "METHOD", &
565 i_val=dft_control%sccs_control%method_id)
566 CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
567 r_val=dft_control%sccs_control%eps_sccs)
568 CALL section_vals_val_get(sccs_section, "EPS_SCF", &
569 r_val=dft_control%sccs_control%eps_scf)
570 CALL section_vals_val_get(sccs_section, "GAMMA", &
571 r_val=dft_control%sccs_control%gamma_solvent)
572 CALL section_vals_val_get(sccs_section, "MAX_ITER", &
573 i_val=dft_control%sccs_control%max_iter)
574 CALL section_vals_val_get(sccs_section, "MIXING", &
575 r_val=dft_control%sccs_control%mixing)
576 SELECT CASE (dft_control%sccs_control%method_id)
577 CASE (sccs_andreussi)
578 tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
579 CALL section_vals_val_get(tmp_section, "RHO_MAX", &
580 r_val=dft_control%sccs_control%rho_max)
581 CALL section_vals_val_get(tmp_section, "RHO_MIN", &
582 r_val=dft_control%sccs_control%rho_min)
583 IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
584 CALL cp_abort(__location__, &
585 "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
586 "Please, check your input!")
587 END IF
588 CALL cite_reference(andreussi2012)
589 CASE (sccs_fattebert_gygi)
590 tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
591 CALL section_vals_val_get(tmp_section, "BETA", &
592 r_val=dft_control%sccs_control%beta)
593 IF (dft_control%sccs_control%beta < 0.5_dp) THEN
594 CALL cp_abort(__location__, &
595 "A value smaller than 0.5 for the SCCS parameter beta "// &
596 "causes numerical problems. Please, check your input!")
597 END IF
598 CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
599 r_val=dft_control%sccs_control%rho_zero)
600 CALL cite_reference(fattebert2002)
601 CASE DEFAULT
602 cpabort("Invalid SCCS model specified. Please, check your input!")
603 END SELECT
604 CALL cite_reference(yin2017)
605 END IF
606 END IF
607
608 ! ZMP added input sections
609 ! Read the external density input section
610 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
611 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
612
613 ! Read the external vxc input section
614 tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
615 CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
616
617 END SUBROUTINE read_dft_control
618
619! **************************************************************************************************
620!> \brief ...
621!> \param qs_control ...
622!> \param dft_section ...
623! **************************************************************************************************
624 SUBROUTINE read_mgrid_section(qs_control, dft_section)
625
626 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
627 TYPE(section_vals_type), POINTER :: dft_section
628
629 CHARACTER(len=*), PARAMETER :: routinen = 'read_mgrid_section'
630
631 INTEGER :: handle, igrid_level, ngrid_level
632 LOGICAL :: explicit, multigrid_set
633 REAL(dp) :: cutoff
634 REAL(dp), DIMENSION(:), POINTER :: cutofflist
635 TYPE(section_vals_type), POINTER :: mgrid_section
636
637 CALL timeset(routinen, handle)
638
639 NULLIFY (mgrid_section, cutofflist)
640 mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
641
642 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
643 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
644 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
645 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
646 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
647 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
648 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
649 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
650 l_val=qs_control%skip_load_balance_distributed)
651
652 ! For SE and DFTB possibly override with new defaults
653 IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
654 ngrid_level = 1
655 multigrid_set = .false.
656 ! Override default cutoff value unless user specified an explicit argument..
657 CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
658 IF (.NOT. explicit) cutoff = 1.0_dp
659 END IF
660
661 ALLOCATE (qs_control%e_cutoff(ngrid_level))
662 qs_control%cutoff = cutoff
663
664 IF (multigrid_set) THEN
665 ! Read the values from input
666 IF (qs_control%commensurate_mgrids) THEN
667 cpabort("Do not specify cutoffs for the commensurate grids (NYI)")
668 END IF
669
670 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
671 IF (ASSOCIATED(cutofflist)) THEN
672 IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
673 cpabort("Number of multi-grids requested and number of cutoff values do not match")
674 END IF
675 DO igrid_level = 1, ngrid_level
676 qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
677 END DO
678 END IF
679 ! set cutoff to smallest value in multgrid available with >= cutoff
680 DO igrid_level = ngrid_level, 1, -1
681 IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
682 qs_control%cutoff = qs_control%e_cutoff(igrid_level)
683 EXIT
684 END IF
685 ! set largest grid value to cutoff
686 IF (igrid_level == 1) THEN
687 qs_control%cutoff = qs_control%e_cutoff(1)
688 END IF
689 END DO
690 ELSE
691 IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
692 qs_control%e_cutoff(1) = qs_control%cutoff
693 DO igrid_level = 2, ngrid_level
694 qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
695 qs_control%progression_factor
696 END DO
697 END IF
698 ! check that multigrids are ordered
699 DO igrid_level = 2, ngrid_level
700 IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
701 cpabort("The cutoff values for the multi-grids are not ordered from large to small")
702 ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
703 cpabort("The same cutoff value was specified for two multi-grids")
704 END IF
705 END DO
706 CALL timestop(handle)
707 END SUBROUTINE read_mgrid_section
708
709! **************************************************************************************************
710!> \brief ...
711!> \param qs_control ...
712!> \param qs_section ...
713! **************************************************************************************************
714 SUBROUTINE read_qs_section(qs_control, qs_section)
715
716 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
717 TYPE(section_vals_type), POINTER :: qs_section
718
719 CHARACTER(len=*), PARAMETER :: routinen = 'read_qs_section'
720
721 CHARACTER(LEN=default_string_length), &
722 DIMENSION(:), POINTER :: clist
723 INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
724 ngauss, ngp, nrep
725 INTEGER, DIMENSION(:), POINTER :: tmplist
726 LOGICAL :: explicit, was_present
727 REAL(dp) :: tmp, tmpsqrt, value
728 REAL(dp), POINTER :: scal(:)
729 TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
730 dftb_parameter, dftb_section, genpot_section, lri_optbas_section, mull_section, &
731 nonbonded_section, s2_restraint_section, se_section, xtb_parameter, xtb_section
732
733 CALL timeset(routinen, handle)
734
735 was_present = .false.
736 NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
737 se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
738 cdft_control_section, genpot_section)
739
740 mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
741 ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
742 s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
743 se_section => section_vals_get_subs_vals(qs_section, "SE")
744 dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
745 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
746 dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
747 xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
748 lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
749 cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
750 nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
751 genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
752
753 ! Setup all defaults values and overwrite input parameters
754 ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
755 CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
756 tmpsqrt = sqrt(value) ! a trick to work around a NAG 5.1 optimizer bug
757
758 ! random choice ?
759 qs_control%eps_core_charge = value/100.0_dp
760 ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
761 ! Can be significantly in error if not... requires fully new screening/pairlist procedures
762 qs_control%eps_pgf_orb = tmpsqrt
763 qs_control%eps_kg_orb = qs_control%eps_pgf_orb
764 ! consistent since also a kind of overlap
765 qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
766 ! accuracy is basically set by the overlap, this sets an empirical shift
767 qs_control%eps_ppl = 1.0e-2_dp
768 !
769 qs_control%gapw_control%eps_cpc = value
770 ! expexted error in the density
771 qs_control%eps_rho_gspace = value
772 qs_control%eps_rho_rspace = value
773 ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
774 qs_control%eps_gvg_rspace = tmpsqrt
775 !
776 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
777 IF (n_rep /= 0) THEN
778 CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
779 END IF
780 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
781 IF (n_rep /= 0) THEN
782 CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
783 END IF
784 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
785 IF (n_rep /= 0) THEN
786 CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
787 END IF
788 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
789 IF (n_rep /= 0) THEN
790 CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
791 qs_control%eps_kg_orb = sqrt(tmp)
792 END IF
793 CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
794 IF (n_rep /= 0) THEN
795 CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
796 END IF
797 CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
798 IF (n_rep /= 0) THEN
799 CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
800 END IF
801 CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
802 IF (n_rep /= 0) THEN
803 CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
804 qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
805 END IF
806 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
807 IF (n_rep /= 0) THEN
808 CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
809 END IF
810 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
811 IF (n_rep /= 0) THEN
812 CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
813 END IF
814 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
815 IF (n_rep /= 0) THEN
816 CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
817 END IF
818 CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
819 IF (n_rep /= 0) THEN
820 CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
821 END IF
822
823 CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
824 CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
825 CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
826 CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
827 CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
828 qs_control%gapw_control%lrho1_eq_lrho0 = .false.
829 qs_control%gapw_control%alpha0_hard_from_input = .false.
830 IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .true.
831 CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
832 CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
833
834 CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
835
836 CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
837 CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
838 CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
839
840 ! Logicals
841 CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
842 CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
843 CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
844 CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
845 CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
846
847 ! Integers gapw
848 CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
849 CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
850 CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
851 CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
852 ! GAPW 1c basis
853 CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
854 IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
855 qs_control%gapw_control%eps_svd = max(qs_control%gapw_control%eps_svd, 1.e-12_dp)
856 END IF
857
858 ! Integers grids
859 CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
860 SELECT CASE (itmp)
861 CASE (do_pwgrid_spherical)
862 qs_control%pw_grid_opt%spherical = .true.
863 qs_control%pw_grid_opt%fullspace = .false.
864 CASE (do_pwgrid_ns_fullspace)
865 qs_control%pw_grid_opt%spherical = .false.
866 qs_control%pw_grid_opt%fullspace = .true.
867 CASE (do_pwgrid_ns_halfspace)
868 qs_control%pw_grid_opt%spherical = .false.
869 qs_control%pw_grid_opt%fullspace = .false.
870 END SELECT
871
872 ! Method for PPL calculation
873 CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
874 qs_control%do_ppl_method = itmp
875
876 CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
877 qs_control%pw_grid_opt%distribution_layout = tmplist
878 CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
879
880 !Integers extrapolation
881 CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
882 CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
883
884 !Method
885 CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
886 qs_control%gapw = .false.
887 qs_control%gapw_xc = .false.
888 qs_control%gpw = .false.
889 qs_control%pao = .false.
890 qs_control%dftb = .false.
891 qs_control%xtb = .false.
892 qs_control%semi_empirical = .false.
893 qs_control%ofgpw = .false.
894 qs_control%lrigpw = .false.
895 qs_control%rigpw = .false.
896 SELECT CASE (qs_control%method_id)
897 CASE (do_method_gapw)
898 CALL cite_reference(lippert1999)
899 CALL cite_reference(krack2000)
900 qs_control%gapw = .true.
901 CASE (do_method_gapw_xc)
902 qs_control%gapw_xc = .true.
903 CASE (do_method_gpw)
904 CALL cite_reference(lippert1997)
905 CALL cite_reference(vandevondele2005a)
906 qs_control%gpw = .true.
907 CASE (do_method_ofgpw)
908 qs_control%ofgpw = .true.
909 CASE (do_method_lrigpw)
910 qs_control%lrigpw = .true.
911 CASE (do_method_rigpw)
912 qs_control%rigpw = .true.
913 CASE (do_method_dftb)
914 qs_control%dftb = .true.
915 CALL cite_reference(porezag1995)
916 CALL cite_reference(seifert1996)
917 CASE (do_method_xtb)
918 qs_control%xtb = .true.
919 CALL cite_reference(grimme2017)
920 CASE (do_method_mndo)
921 CALL cite_reference(dewar1977)
922 qs_control%semi_empirical = .true.
923 CASE (do_method_am1)
924 CALL cite_reference(dewar1985)
925 qs_control%semi_empirical = .true.
926 CASE (do_method_pm3)
927 CALL cite_reference(stewart1989)
928 qs_control%semi_empirical = .true.
929 CASE (do_method_pnnl)
930 CALL cite_reference(schenter2008)
931 qs_control%semi_empirical = .true.
932 CASE (do_method_pm6)
933 CALL cite_reference(stewart2007)
934 qs_control%semi_empirical = .true.
935 CASE (do_method_pm6fm)
936 CALL cite_reference(vanvoorhis2015)
937 qs_control%semi_empirical = .true.
938 CASE (do_method_pdg)
939 CALL cite_reference(repasky2002)
940 qs_control%semi_empirical = .true.
941 CASE (do_method_rm1)
942 CALL cite_reference(rocha2006)
943 qs_control%semi_empirical = .true.
944 CASE (do_method_mndod)
945 CALL cite_reference(dewar1977)
946 CALL cite_reference(thiel1992)
947 qs_control%semi_empirical = .true.
948 END SELECT
949
950 CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
951
952 IF (qs_control%mulliken_restraint) THEN
953 CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
954 CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
955 CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
956 jj = 0
957 DO k = 1, n_rep
958 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
959 jj = jj + SIZE(tmplist)
960 END DO
961 qs_control%mulliken_restraint_control%natoms = jj
962 IF (qs_control%mulliken_restraint_control%natoms < 1) &
963 cpabort("Need at least 1 atom to use mulliken constraints")
964 ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
965 jj = 0
966 DO k = 1, n_rep
967 CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
968 DO j = 1, SIZE(tmplist)
969 jj = jj + 1
970 qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
971 END DO
972 END DO
973 END IF
974 CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
975 IF (qs_control%ddapc_restraint) THEN
976 ALLOCATE (qs_control%ddapc_restraint_control(nrep))
977 CALL read_ddapc_section(qs_control, qs_section=qs_section)
978 qs_control%ddapc_restraint_is_spin = .false.
979 qs_control%ddapc_explicit_potential = .false.
980 END IF
981
982 CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
983 IF (qs_control%s2_restraint) THEN
984 CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
985 r_val=qs_control%s2_restraint_control%strength)
986 CALL section_vals_val_get(s2_restraint_section, "TARGET", &
987 r_val=qs_control%s2_restraint_control%target)
988 CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
989 i_val=qs_control%s2_restraint_control%functional_form)
990 END IF
991
992 CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
993 IF (qs_control%cdft) THEN
994 CALL read_cdft_control_section(qs_control, cdft_control_section)
995 END IF
996
997 ! Semi-empirical code
998 IF (qs_control%semi_empirical) THEN
999 CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1000 l_val=qs_control%se_control%orthogonal_basis)
1001 CALL section_vals_val_get(se_section, "DELTA", &
1002 r_val=qs_control%se_control%delta)
1003 CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1004 l_val=qs_control%se_control%analytical_gradients)
1005 CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1006 l_val=qs_control%se_control%force_kdsod_EX)
1007 ! Integral Screening
1008 CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1009 i_val=qs_control%se_control%integral_screening)
1010 IF (qs_control%method_id == do_method_pnnl) THEN
1011 IF (qs_control%se_control%integral_screening /= do_se_is_slater) &
1012 CALL cp_warn(__location__, &
1013 "PNNL semi-empirical parameterization supports only the Slater type "// &
1014 "integral scheme. Revert to Slater and continue the calculation.")
1015 qs_control%se_control%integral_screening = do_se_is_slater
1016 END IF
1017 ! Global Arrays variable
1018 CALL section_vals_val_get(se_section, "GA%NCELLS", &
1019 i_val=qs_control%se_control%ga_ncells)
1020 ! Long-Range correction
1021 CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1022 r_val=qs_control%se_control%cutoff_lrc)
1023 qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1024 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1025 explicit=explicit)
1026 IF (explicit) THEN
1027 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1028 r_val=qs_control%se_control%taper_lrc)
1029 END IF
1030 CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1031 r_val=qs_control%se_control%range_lrc)
1032 ! Coulomb
1033 CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1034 r_val=qs_control%se_control%cutoff_cou)
1035 qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1036 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1037 explicit=explicit)
1038 IF (explicit) THEN
1039 CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1040 r_val=qs_control%se_control%taper_cou)
1041 END IF
1042 CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1043 r_val=qs_control%se_control%range_cou)
1044 ! Exchange
1045 CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1046 r_val=qs_control%se_control%cutoff_exc)
1047 qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1048 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1049 explicit=explicit)
1050 IF (explicit) THEN
1051 CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1052 r_val=qs_control%se_control%taper_exc)
1053 END IF
1054 CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1055 r_val=qs_control%se_control%range_exc)
1056 ! Screening (only if the integral scheme is of dumped type)
1057 IF (qs_control%se_control%integral_screening == do_se_is_kdso_d) THEN
1058 CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1059 r_val=qs_control%se_control%taper_scr)
1060 CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1061 r_val=qs_control%se_control%range_scr)
1062 END IF
1063 ! Periodic Type Calculation
1064 CALL section_vals_val_get(se_section, "PERIODIC", &
1065 i_val=qs_control%se_control%periodic_type)
1066 SELECT CASE (qs_control%se_control%periodic_type)
1067 CASE (do_se_lr_none)
1068 qs_control%se_control%do_ewald = .false.
1069 qs_control%se_control%do_ewald_r3 = .false.
1070 qs_control%se_control%do_ewald_gks = .false.
1071 CASE (do_se_lr_ewald)
1072 qs_control%se_control%do_ewald = .true.
1073 qs_control%se_control%do_ewald_r3 = .false.
1074 qs_control%se_control%do_ewald_gks = .false.
1075 CASE (do_se_lr_ewald_gks)
1076 qs_control%se_control%do_ewald = .false.
1077 qs_control%se_control%do_ewald_r3 = .false.
1078 qs_control%se_control%do_ewald_gks = .true.
1079 IF (qs_control%method_id /= do_method_pnnl) &
1080 CALL cp_abort(__location__, &
1081 "A periodic semi-empirical calculation was requested with a long-range "// &
1082 "summation on the single integral evaluation. This scheme is supported "// &
1083 "only by the PNNL parameterization.")
1084 CASE (do_se_lr_ewald_r3)
1085 qs_control%se_control%do_ewald = .true.
1086 qs_control%se_control%do_ewald_r3 = .true.
1087 qs_control%se_control%do_ewald_gks = .false.
1088 IF (qs_control%se_control%integral_screening /= do_se_is_kdso) &
1089 CALL cp_abort(__location__, &
1090 "A periodic semi-empirical calculation was requested with a long-range "// &
1091 "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1092 "with the integral screening chosen. The only integral screening supported "// &
1093 "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1094 END SELECT
1095
1096 ! dispersion pair potentials
1097 CALL section_vals_val_get(se_section, "DISPERSION", &
1098 l_val=qs_control%se_control%dispersion)
1099 CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1100 r_val=qs_control%se_control%rcdisp)
1101 CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1102 r_val=qs_control%se_control%epscn)
1103 CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1104 qs_control%se_control%sd3(1) = scal(1)
1105 qs_control%se_control%sd3(2) = scal(2)
1106 qs_control%se_control%sd3(3) = scal(3)
1107 CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1108 c_val=qs_control%se_control%dispersion_parameter_file)
1109
1110 ! Stop the execution for non-implemented features
1111 IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1112 cpabort("EWALD_R3 not implemented yet!")
1113 END IF
1114
1115 IF (qs_control%method_id == do_method_mndo .OR. &
1116 qs_control%method_id == do_method_am1 .OR. &
1117 qs_control%method_id == do_method_mndod .OR. &
1118 qs_control%method_id == do_method_pdg .OR. &
1119 qs_control%method_id == do_method_pm3 .OR. &
1120 qs_control%method_id == do_method_pm6 .OR. &
1121 qs_control%method_id == do_method_pm6fm .OR. &
1122 qs_control%method_id == do_method_pnnl .OR. &
1123 qs_control%method_id == do_method_rm1) THEN
1124 qs_control%se_control%orthogonal_basis = .true.
1125 END IF
1126 END IF
1127
1128 ! DFTB code
1129 IF (qs_control%dftb) THEN
1130 CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1131 l_val=qs_control%dftb_control%orthogonal_basis)
1132 CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1133 l_val=qs_control%dftb_control%self_consistent)
1134 CALL section_vals_val_get(dftb_section, "DISPERSION", &
1135 l_val=qs_control%dftb_control%dispersion)
1136 CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1137 l_val=qs_control%dftb_control%dftb3_diagonal)
1138 CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1139 l_val=qs_control%dftb_control%hb_sr_damp)
1140 CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1141 r_val=qs_control%dftb_control%eps_disp)
1142 CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1143 IF (explicit) THEN
1144 CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1145 l_val=qs_control%dftb_control%do_ewald)
1146 ELSE
1147 qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1148 END IF
1149 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1150 c_val=qs_control%dftb_control%sk_file_path)
1151 CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1152 c_val=qs_control%dftb_control%sk_file_list)
1153 CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1154 r_val=qs_control%dftb_control%hb_sr_para)
1155 CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1156 ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1157 DO k = 1, n_var
1158 CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1159 c_vals=clist)
1160 qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1161 END DO
1162 ! Dispersion type
1163 CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1164 i_val=qs_control%dftb_control%dispersion_type)
1165 CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1166 c_val=qs_control%dftb_control%uff_force_field)
1167 ! D3 Dispersion
1168 CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1169 r_val=qs_control%dftb_control%rcdisp)
1170 CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1171 r_val=qs_control%dftb_control%epscn)
1172 CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1173 r_val=qs_control%dftb_control%exp_pre)
1174 CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1175 r_val=qs_control%dftb_control%scaling)
1176 CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1177 qs_control%dftb_control%sd3(1) = scal(1)
1178 qs_control%dftb_control%sd3(2) = scal(2)
1179 qs_control%dftb_control%sd3(3) = scal(3)
1180 CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1181 qs_control%dftb_control%sd3bj(1) = scal(1)
1182 qs_control%dftb_control%sd3bj(2) = scal(2)
1183 qs_control%dftb_control%sd3bj(3) = scal(3)
1184 qs_control%dftb_control%sd3bj(4) = scal(4)
1185 CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1186 c_val=qs_control%dftb_control%dispersion_parameter_file)
1187
1188 IF (qs_control%dftb_control%dispersion) CALL cite_reference(zhechkov2005)
1189 IF (qs_control%dftb_control%self_consistent) CALL cite_reference(elstner1998)
1190 IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(hu2007)
1191 END IF
1192
1193 ! xTB code
1194 IF (qs_control%xtb) THEN
1195 CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1196 IF (explicit) THEN
1197 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1198 l_val=qs_control%xtb_control%do_ewald)
1199 ELSE
1200 qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1201 END IF
1202 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1203 qs_control%xtb_control%sto_ng = ngauss
1204 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1205 qs_control%xtb_control%h_sto_ng = ngauss
1206 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1207 c_val=qs_control%xtb_control%parameter_file_path)
1208 CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1209 c_val=qs_control%xtb_control%parameter_file_name)
1210 ! D3 Dispersion
1211 CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1212 r_val=qs_control%xtb_control%rcdisp)
1213 CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1214 r_val=qs_control%xtb_control%epscn)
1215 CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1216 qs_control%xtb_control%s6 = scal(1)
1217 qs_control%xtb_control%s8 = scal(2)
1218 CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1219 qs_control%xtb_control%a1 = scal(1)
1220 qs_control%xtb_control%a2 = scal(2)
1221 CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1222 c_val=qs_control%xtb_control%dispersion_parameter_file)
1223 ! global parameters
1224 CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1225 qs_control%xtb_control%ks = scal(1)
1226 qs_control%xtb_control%kp = scal(2)
1227 qs_control%xtb_control%kd = scal(3)
1228 qs_control%xtb_control%ksp = scal(4)
1229 qs_control%xtb_control%k2sh = scal(5)
1230 CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1231 qs_control%xtb_control%kg = scal(1)
1232 qs_control%xtb_control%kf = scal(2)
1233 CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1234 qs_control%xtb_control%kcns = scal(1)
1235 qs_control%xtb_control%kcnp = scal(2)
1236 qs_control%xtb_control%kcnd = scal(3)
1237 CALL section_vals_val_get(xtb_parameter, "EN_CONSTANT", r_vals=scal)
1238 qs_control%xtb_control%ken = scal(1)
1239 ! XB
1240 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1241 l_val=qs_control%xtb_control%xb_interaction)
1242 CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1243 qs_control%xtb_control%kxr = scal(1)
1244 qs_control%xtb_control%kx2 = scal(2)
1245 ! NONBONDED interactions
1246 CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1247 l_val=qs_control%xtb_control%do_nonbonded)
1248 CALL section_vals_get(nonbonded_section, explicit=explicit)
1249 IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1250 CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1251 IF (explicit) THEN
1252 CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.true.)
1253 CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1254 END IF
1255 END IF !nonbonded
1256 ! SR Coulomb
1257 CALL section_vals_val_get(xtb_section, "OLD_COULOMB_DAMPING", &
1258 l_val=qs_control%xtb_control%old_coulomb_damping)
1259 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1260 qs_control%xtb_control%coulomb_sr_cut = scal(1)
1261 CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1262 qs_control%xtb_control%coulomb_sr_eps = scal(1)
1263 ! XB_radius
1264 CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1265 ! Kab
1266 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1267 ! For debug purposes
1268 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1269 l_val=qs_control%xtb_control%coulomb_interaction)
1270 CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1271 l_val=qs_control%xtb_control%coulomb_lr)
1272 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1273 l_val=qs_control%xtb_control%tb3_interaction)
1274 ! Check for bad atomic charges
1275 CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1276 l_val=qs_control%xtb_control%check_atomic_charges)
1277
1278 qs_control%xtb_control%kab_nval = n_rep
1279 IF (n_rep > 0) THEN
1280 ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1281 ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1282 ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1283 DO j = 1, n_rep
1284 CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1285 qs_control%xtb_control%kab_param(1, j) = clist(1)
1286 CALL get_ptable_info(clist(1), &
1287 ielement=qs_control%xtb_control%kab_types(1, j))
1288 qs_control%xtb_control%kab_param(2, j) = clist(2)
1289 CALL get_ptable_info(clist(2), &
1290 ielement=qs_control%xtb_control%kab_types(2, j))
1291 qs_control%xtb_control%kab_param(3, j) = clist(3)
1292 READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1293 END DO
1294 END IF
1295 END IF
1296
1297 ! Optimize LRI basis set
1298 CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1299
1300 CALL timestop(handle)
1301 END SUBROUTINE read_qs_section
1302
1303! **************************************************************************************************
1304!> \brief ...
1305!> \param t_control ...
1306!> \param dft_section ...
1307! **************************************************************************************************
1308 SUBROUTINE read_tddfpt_control(t_control, dft_section)
1309 TYPE(tddfpt_control_type) :: t_control
1310 TYPE(section_vals_type), POINTER :: dft_section
1311
1312 LOGICAL :: kenergy_den
1313 TYPE(section_vals_type), POINTER :: sic_section, t_section
1314
1315 kenergy_den = .false.
1316 NULLIFY (sic_section, t_section)
1317 t_section => section_vals_get_subs_vals(dft_section, "TDDFPT")
1318
1319 CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%tolerance)
1320 CALL section_vals_val_get(t_section, "NEV", i_val=t_control%n_ev)
1321 CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%max_kv)
1322 CALL section_vals_val_get(t_section, "RESTARTS", i_val=t_control%n_restarts)
1323 CALL section_vals_val_get(t_section, "NREORTHO", i_val=t_control%n_reortho)
1324 CALL section_vals_val_get(t_section, "RES_ETYPE", i_val=t_control%res_etype)
1325 CALL section_vals_val_get(t_section, "DIAG_METHOD", i_val=t_control%diag_method)
1326 CALL section_vals_val_get(t_section, "KERNEL", l_val=t_control%do_kernel)
1327 CALL section_vals_val_get(t_section, "LSD_SINGLETS", l_val=t_control%lsd_singlets)
1328 CALL section_vals_val_get(t_section, "INVERT_S", l_val=t_control%invert_S)
1329 CALL section_vals_val_get(t_section, "PRECOND", l_val=t_control%precond)
1330 CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1331
1332 t_control%use_kinetic_energy_density = .false.
1333 sic_section => section_vals_get_subs_vals(t_section, "SIC")
1334 CALL section_vals_val_get(sic_section, "SIC_METHOD", i_val=t_control%sic_method_id)
1335 CALL section_vals_val_get(sic_section, "ORBITAL_SET", i_val=t_control%sic_list_id)
1336 CALL section_vals_val_get(sic_section, "SIC_SCALING_A", r_val=t_control%sic_scaling_a)
1337 CALL section_vals_val_get(sic_section, "SIC_SCALING_B", r_val=t_control%sic_scaling_b)
1338
1339 END SUBROUTINE read_tddfpt_control
1340
1341! **************************************************************************************************
1342!> \brief Read TDDFPT-related input parameters.
1343!> \param t_control TDDFPT control parameters
1344!> \param t_section TDDFPT input section
1345!> \param qs_control Quickstep control parameters
1346! **************************************************************************************************
1347 SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
1348 TYPE(tddfpt2_control_type), POINTER :: t_control
1349 TYPE(section_vals_type), POINTER :: t_section
1350 TYPE(qs_control_type), POINTER :: qs_control
1351
1352 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_tddfpt2_control'
1353
1354 CHARACTER(LEN=default_string_length), &
1355 DIMENSION(:), POINTER :: tmpstringlist
1356 INTEGER :: handle, irep, isize, nrep
1357 INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
1358 LOGICAL :: do_ewald, do_exchange, expl, explicit, &
1359 multigrid_set
1360 REAL(kind=dp) :: filter, fval, hfx
1361 TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
1362 soc_section, stda_section, xc_func, &
1363 xc_section
1364
1365 CALL timeset(routinen, handle)
1366
1367 CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
1368
1369 CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
1370 CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
1371 CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
1372 CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
1373 CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
1374 CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
1375 CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1376 CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
1377 CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
1378
1379 CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
1380 CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
1381 CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
1382
1383 CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
1384 CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
1385 CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
1386 CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
1387 CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
1388
1389 ! read automatically generated auxiliary basis for LRI
1390 CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
1391 DO irep = 1, nrep
1392 CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
1393 IF (SIZE(tmpstringlist) == 2) THEN
1394 CALL uppercase(tmpstringlist(2))
1395 SELECT CASE (tmpstringlist(2))
1396 CASE ("X")
1397 isize = -1
1398 CASE ("SMALL")
1399 isize = 0
1400 CASE ("MEDIUM")
1401 isize = 1
1402 CASE ("LARGE")
1403 isize = 2
1404 CASE ("HUGE")
1405 isize = 3
1406 CASE DEFAULT
1407 cpabort("Unknown basis size in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1408 END SELECT
1409 !
1410 SELECT CASE (tmpstringlist(1))
1411 CASE ("X")
1412 CASE ("P_LRI_AUX")
1413 t_control%auto_basis_p_lri_aux = isize
1414 CASE DEFAULT
1415 cpabort("Unknown basis type in AUTO_BASIS keyword:"//trim(tmpstringlist(1)))
1416 END SELECT
1417 ELSE
1418 CALL cp_abort(__location__, &
1419 "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
1420 END IF
1421 END DO
1422
1423 IF (t_control%conv < 0) &
1424 t_control%conv = abs(t_control%conv)
1425
1426 ! DIPOLE_MOMENTS subsection
1427 dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
1428 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
1429 IF (explicit) THEN
1430 CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
1431 ELSE
1432 t_control%dipole_form = 0
1433 END IF
1434 CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
1435 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
1436 IF (explicit) THEN
1437 CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
1438 ELSE
1439 NULLIFY (t_control%dipole_ref_point)
1440 IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
1441 cpabort("User-defined reference point should be given explicitly")
1442 END IF
1443 END IF
1444
1445 !SOC subsection
1446 soc_section => section_vals_get_subs_vals(t_section, "SOC")
1447 CALL section_vals_get(soc_section, explicit=explicit)
1448 IF (explicit) THEN
1449 t_control%do_soc = .true.
1450 END IF
1451
1452 ! MGRID subsection
1453 mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
1454 CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
1455
1456 IF (t_control%mgrid_is_explicit) THEN
1457 CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
1458 IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
1459
1460 CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
1461 IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
1462
1463 CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
1464 r_val=t_control%mgrid_progression_factor, explicit=explicit)
1465 IF (explicit) THEN
1466 IF (t_control%mgrid_progression_factor <= 1.0_dp) &
1467 CALL cp_abort(__location__, &
1468 "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
1469 ELSE
1470 t_control%mgrid_progression_factor = qs_control%progression_factor
1471 END IF
1472
1473 CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
1474 IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
1475 IF (t_control%mgrid_commensurate_mgrids) THEN
1476 IF (explicit) THEN
1477 t_control%mgrid_progression_factor = 4.0_dp
1478 ELSE
1479 t_control%mgrid_progression_factor = qs_control%progression_factor
1480 END IF
1481 END IF
1482
1483 CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
1484 IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
1485
1486 CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
1487 IF (.NOT. explicit) multigrid_set = .false.
1488 IF (multigrid_set) THEN
1489 CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
1490 ELSE
1491 NULLIFY (t_control%mgrid_e_cutoff)
1492 END IF
1493
1494 CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
1495 IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
1496
1497 CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
1498 l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
1499 IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
1500
1501 IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
1502 IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) &
1503 cpabort("Inconsistent values for number of multi-grids")
1504
1505 ! sort multi-grids in descending order according to their cutoff values
1506 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1507 ALLOCATE (inds(t_control%mgrid_ngrids))
1508 CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
1509 DEALLOCATE (inds)
1510 t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1511 END IF
1512 END IF
1513
1514 ! expand XC subsection (if given explicitly)
1515 xc_section => section_vals_get_subs_vals(t_section, "XC")
1516 xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
1517 CALL section_vals_get(xc_func, explicit=explicit)
1518 IF (explicit) &
1519 CALL xc_functionals_expand(xc_func, xc_section)
1520
1521 ! sTDA subsection
1522 stda_section => section_vals_get_subs_vals(t_section, "STDA")
1523 IF (t_control%kernel == tddfpt_kernel_stda) THEN
1524 t_control%stda_control%hfx_fraction = 0.0_dp
1525 t_control%stda_control%do_exchange = .true.
1526 t_control%stda_control%eps_td_filter = 1.e-10_dp
1527 t_control%stda_control%mn_alpha = -99.0_dp
1528 t_control%stda_control%mn_beta = -99.0_dp
1529 ! set default for Ewald method (on/off) dependent on periodicity
1530 SELECT CASE (qs_control%periodicity)
1531 CASE (0)
1532 t_control%stda_control%do_ewald = .false.
1533 CASE (1)
1534 t_control%stda_control%do_ewald = .true.
1535 CASE (2)
1536 t_control%stda_control%do_ewald = .true.
1537 CASE (3)
1538 t_control%stda_control%do_ewald = .true.
1539 CASE DEFAULT
1540 cpabort("Illegal value for periodiciy")
1541 END SELECT
1542 CALL section_vals_get(stda_section, explicit=explicit)
1543 IF (explicit) THEN
1544 CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
1545 IF (expl) t_control%stda_control%hfx_fraction = hfx
1546 CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
1547 IF (expl) t_control%stda_control%eps_td_filter = filter
1548 CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
1549 IF (expl) t_control%stda_control%do_ewald = do_ewald
1550 CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
1551 IF (expl) t_control%stda_control%do_exchange = do_exchange
1552 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
1553 t_control%stda_control%mn_alpha = fval
1554 CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
1555 t_control%stda_control%mn_beta = fval
1556 END IF
1557 CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
1558 t_control%stda_control%coulomb_sr_cut = fval
1559 CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
1560 t_control%stda_control%coulomb_sr_eps = fval
1561 END IF
1562
1563 CALL timestop(handle)
1564 END SUBROUTINE read_tddfpt2_control
1565
1566! **************************************************************************************************
1567!> \brief Write the DFT control parameters to the output unit.
1568!> \param dft_control ...
1569!> \param dft_section ...
1570! **************************************************************************************************
1571 SUBROUTINE write_dft_control(dft_control, dft_section)
1572 TYPE(dft_control_type), POINTER :: dft_control
1573 TYPE(section_vals_type), POINTER :: dft_section
1574
1575 CHARACTER(len=*), PARAMETER :: routinen = 'write_dft_control'
1576
1577 CHARACTER(LEN=20) :: tmpstr
1578 INTEGER :: handle, output_unit
1579 REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
1580 gradient_cut, tau_cut
1581 TYPE(cp_logger_type), POINTER :: logger
1582 TYPE(enumeration_type), POINTER :: enum
1583 TYPE(keyword_type), POINTER :: keyword
1584 TYPE(section_type), POINTER :: section
1585 TYPE(section_vals_type), POINTER :: xc_section
1586
1587 IF (dft_control%qs_control%semi_empirical) RETURN
1588 IF (dft_control%qs_control%dftb) RETURN
1589 IF (dft_control%qs_control%xtb) THEN
1590 CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
1591 RETURN
1592 END IF
1593 CALL timeset(routinen, handle)
1594
1595 NULLIFY (logger)
1596 logger => cp_get_default_logger()
1597
1598 output_unit = cp_print_key_unit_nr(logger, dft_section, &
1599 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1600
1601 IF (output_unit > 0) THEN
1602
1603 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1604
1605 IF (dft_control%uks) THEN
1606 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1607 "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
1608 ELSE IF (dft_control%roks) THEN
1609 WRITE (unit=output_unit, fmt="(/,T2,A,T77,A)") &
1610 "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
1611 ELSE
1612 WRITE (unit=output_unit, fmt="(/,T2,A,T78,A)") &
1613 "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
1614 END IF
1615
1616 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1617 "DFT| Multiplicity", dft_control%multiplicity
1618 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1619 "DFT| Number of spin states", dft_control%nspins
1620
1621 WRITE (unit=output_unit, fmt="(T2,A,T76,I5)") &
1622 "DFT| Charge", dft_control%charge
1623
1624 IF (dft_control%sic_method_id .NE. sic_none) CALL cite_reference(vandevondele2005b)
1625 SELECT CASE (dft_control%sic_method_id)
1626 CASE (sic_none)
1627 tmpstr = "NO"
1628 CASE (sic_mauri_spz)
1629 tmpstr = "SPZ/MAURI SIC"
1630 CASE (sic_mauri_us)
1631 tmpstr = "US/MAURI SIC"
1632 CASE (sic_ad)
1633 tmpstr = "AD SIC"
1634 CASE (sic_eo)
1635 tmpstr = "Explicit Orbital SIC"
1636 CASE DEFAULT
1637 ! fix throughout the cp2k for this option
1638 cpabort("SIC option unknown")
1639 END SELECT
1640
1641 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
1642 "DFT| Self-interaction correction (SIC)", adjustr(trim(tmpstr))
1643
1644 IF (dft_control%sic_method_id /= sic_none) THEN
1645 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1646 "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
1647 "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
1648 END IF
1649
1650 IF (dft_control%sic_method_id == sic_eo) THEN
1651 IF (dft_control%sic_list_id == sic_list_all) THEN
1652 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1653 "DFT| SIC orbitals", "ALL"
1654 END IF
1655 IF (dft_control%sic_list_id == sic_list_unpaired) THEN
1656 WRITE (unit=output_unit, fmt="(T2,A,T66,A)") &
1657 "DFT| SIC orbitals", "UNPAIRED"
1658 END IF
1659 END IF
1660
1661 CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
1662 CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
1663 CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
1664 CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
1665
1666 WRITE (unit=output_unit, fmt="(T2,A,T66,ES15.6)") &
1667 "DFT| Cutoffs: density ", density_cut, &
1668 "DFT| gradient", gradient_cut, &
1669 "DFT| tau ", tau_cut, &
1670 "DFT| cutoff_smoothing_range", density_smooth_cut_range
1671 CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
1672 c_val=tmpstr)
1673 WRITE (output_unit, '( A, T61, A )') &
1674 " DFT| XC density smoothing ", adjustr(tmpstr)
1675 CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
1676 c_val=tmpstr)
1677 WRITE (output_unit, '( A, T61, A )') &
1678 " DFT| XC derivatives ", adjustr(tmpstr)
1679 IF (dft_control%dft_plus_u) THEN
1680 NULLIFY (enum, keyword, section)
1681 CALL create_dft_section(section)
1682 keyword => section_get_keyword(section, "PLUS_U_METHOD")
1683 CALL keyword_get(keyword, enum=enum)
1684 WRITE (unit=output_unit, fmt="(/,T2,A,T41,A40)") &
1685 "DFT+U| Method", adjustr(trim(enum_i2c(enum, dft_control%plus_u_method_id)))
1686 WRITE (unit=output_unit, fmt="(T2,A)") &
1687 "DFT+U| Check atomic kind information for details"
1688 CALL section_release(section)
1689 END IF
1690
1691 WRITE (unit=output_unit, fmt="(A)") ""
1692 CALL xc_write(output_unit, xc_section, dft_control%lsd)
1693
1694 IF (dft_control%apply_period_efield) THEN
1695 WRITE (unit=output_unit, fmt="(A)") ""
1696 IF (dft_control%period_efield%displacement_field) THEN
1697 WRITE (unit=output_unit, fmt="(T2,A)") &
1698 "PERIODIC_EFIELD| Use displacement field formulation"
1699 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
1700 "PERIODIC_EFIELD| Displacement field filter: x", &
1701 dft_control%period_efield%d_filter(1), &
1702 "PERIODIC_EFIELD| y", &
1703 dft_control%period_efield%d_filter(2), &
1704 "PERIODIC_EFIELD| z", &
1705 dft_control%period_efield%d_filter(3)
1706 END IF
1707 WRITE (unit=output_unit, fmt="(T2,A,T66,1X,ES14.6)") &
1708 "PERIODIC_EFIELD| Polarisation vector: x", &
1709 dft_control%period_efield%polarisation(1), &
1710 "PERIODIC_EFIELD| y", &
1711 dft_control%period_efield%polarisation(2), &
1712 "PERIODIC_EFIELD| z", &
1713 dft_control%period_efield%polarisation(3), &
1714 "PERIODIC_EFIELD| Intensity [a.u.]:", &
1715 dft_control%period_efield%strength
1716 IF (sqrt(dot_product(dft_control%period_efield%polarisation, &
1717 dft_control%period_efield%polarisation)) < epsilon(0.0_dp)) THEN
1718 cpabort("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
1719 END IF
1720 END IF
1721
1722 IF (dft_control%do_sccs) THEN
1723 WRITE (unit=output_unit, fmt="(/,T2,A)") &
1724 "SCCS| Self-consistent continuum solvation model"
1725 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1726 "SCCS| Relative permittivity of the solvent (medium)", &
1727 dft_control%sccs_control%epsilon_solvent, &
1728 "SCCS| Absolute permittivity [a.u.]", &
1729 dft_control%sccs_control%epsilon_solvent/fourpi
1730 SELECT CASE (dft_control%sccs_control%method_id)
1731 CASE (sccs_andreussi)
1732 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
1733 "SCCS| Dielectric function proposed by Andreussi et al.", &
1734 "SCCS| rho_max", dft_control%sccs_control%rho_max, &
1735 "SCCS| rho_min", dft_control%sccs_control%rho_min
1736 CASE (sccs_fattebert_gygi)
1737 WRITE (unit=output_unit, fmt="(T2,A,/,(T2,A,T61,ES20.6))") &
1738 "SCCS| Dielectric function proposed by Fattebert and Gygi", &
1739 "SCCS| beta", dft_control%sccs_control%beta, &
1740 "SCCS| rho_zero", dft_control%sccs_control%rho_zero
1741 CASE DEFAULT
1742 cpabort("Invalid SCCS model specified. Please, check your input!")
1743 END SELECT
1744 SELECT CASE (dft_control%sccs_control%derivative_method)
1745 CASE (sccs_derivative_fft)
1746 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1747 "SCCS| Numerical derivative calculation", &
1748 adjustr("FFT")
1749 CASE (sccs_derivative_cd3)
1750 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1751 "SCCS| Numerical derivative calculation", &
1752 adjustr("3-point stencil central differences")
1753 CASE (sccs_derivative_cd5)
1754 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1755 "SCCS| Numerical derivative calculation", &
1756 adjustr("5-point stencil central differences")
1757 CASE (sccs_derivative_cd7)
1758 WRITE (unit=output_unit, fmt="(T2,A,T46,A35)") &
1759 "SCCS| Numerical derivative calculation", &
1760 adjustr("7-point stencil central differences")
1761 CASE DEFAULT
1762 CALL cp_abort(__location__, &
1763 "Invalid derivative method specified for SCCS model. "// &
1764 "Please, check your input!")
1765 END SELECT
1766 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1767 "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
1768 cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
1769 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1770 "SCCS| Dispersion parameter beta [GPa]", &
1771 cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
1772 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1773 "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
1774 cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
1775 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1776 "SCCS| Mixing parameter applied during the iteration cycle", &
1777 dft_control%sccs_control%mixing
1778 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1779 "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
1780 dft_control%sccs_control%eps_sccs
1781 WRITE (unit=output_unit, fmt="(T2,A,T61,I20)") &
1782 "SCCS| Maximum number of iteration steps", &
1783 dft_control%sccs_control%max_iter
1784 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1785 "SCCS| SCF convergence threshold for starting the SCCS iteration", &
1786 dft_control%sccs_control%eps_scf
1787 WRITE (unit=output_unit, fmt="(T2,A,T61,ES20.6)") &
1788 "SCCS| Numerical increment for the cavity surface calculation", &
1789 dft_control%sccs_control%delta_rho
1790 END IF
1791
1792 WRITE (unit=output_unit, fmt="(A)") ""
1793
1794 END IF
1795
1796 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
1797 "PRINT%DFT_CONTROL_PARAMETERS")
1798
1799 CALL timestop(handle)
1800
1801 END SUBROUTINE write_dft_control
1802
1803! **************************************************************************************************
1804!> \brief Write the ADMM control parameters to the output unit.
1805!> \param admm_control ...
1806!> \param dft_section ...
1807! **************************************************************************************************
1808 SUBROUTINE write_admm_control(admm_control, dft_section)
1809 TYPE(admm_control_type), POINTER :: admm_control
1810 TYPE(section_vals_type), POINTER :: dft_section
1811
1812 INTEGER :: iounit
1813 TYPE(cp_logger_type), POINTER :: logger
1814
1815 NULLIFY (logger)
1816 logger => cp_get_default_logger()
1817
1818 iounit = cp_print_key_unit_nr(logger, dft_section, &
1819 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1820
1821 IF (iounit > 0) THEN
1822
1823 SELECT CASE (admm_control%admm_type)
1824 CASE (no_admm_type)
1825 WRITE (unit=iounit, fmt="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
1826 CASE (admm1_type)
1827 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
1828 CASE (admm2_type)
1829 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
1830 CASE (admms_type)
1831 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
1832 CASE (admmp_type)
1833 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
1834 CASE (admmq_type)
1835 WRITE (unit=iounit, fmt="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
1836 CASE DEFAULT
1837 cpabort("admm_type")
1838 END SELECT
1839
1840 SELECT CASE (admm_control%purification_method)
1841 CASE (do_admm_purify_none)
1842 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
1843 CASE (do_admm_purify_cauchy)
1844 WRITE (unit=iounit, fmt="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
1845 CASE (do_admm_purify_cauchy_subspace)
1846 WRITE (unit=iounit, fmt="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
1847 CASE (do_admm_purify_mo_diag)
1848 WRITE (unit=iounit, fmt="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
1849 CASE (do_admm_purify_mo_no_diag)
1850 WRITE (unit=iounit, fmt="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
1851 CASE (do_admm_purify_mcweeny)
1852 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
1853 CASE (do_admm_purify_none_dm)
1854 WRITE (unit=iounit, fmt="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
1855 CASE DEFAULT
1856 cpabort("admm_purification_method")
1857 END SELECT
1858
1859 SELECT CASE (admm_control%method)
1860 CASE (do_admm_basis_projection)
1861 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection on ADMM basis"
1862 CASE (do_admm_blocking_purify_full)
1863 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
1864 CASE (do_admm_blocked_projection)
1865 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Blocked Fock matrix projection"
1866 CASE (do_admm_charge_constrained_projection)
1867 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Orbital projection with charge constrain"
1868 CASE DEFAULT
1869 cpabort("admm method")
1870 END SELECT
1871
1872 SELECT CASE (admm_control%scaling_model)
1873 CASE (do_admm_exch_scaling_none)
1874 CASE (do_admm_exch_scaling_merlot)
1875 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
1876 CASE DEFAULT
1877 cpabort("admm scaling_model")
1878 END SELECT
1879
1880 WRITE (unit=iounit, fmt="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
1881
1882 SELECT CASE (admm_control%aux_exch_func)
1883 CASE (do_admm_aux_exch_func_none)
1884 WRITE (unit=iounit, fmt="(T2,A)") "ADMM| No exchange functional correction term used"
1885 CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
1886 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
1887 CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
1888 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
1889 CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
1890 WRITE (unit=iounit, fmt="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
1891 CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
1892 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
1893 CASE (do_admm_aux_exch_func_sx_libxc)
1894 WRITE (unit=iounit, fmt="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
1895 CASE DEFAULT
1896 cpabort("admm aux_exch_func")
1897 END SELECT
1898
1899 WRITE (unit=iounit, fmt="(A)") ""
1900
1901 END IF
1902
1903 CALL cp_print_key_finished_output(iounit, logger, dft_section, &
1904 "PRINT%DFT_CONTROL_PARAMETERS")
1905 END SUBROUTINE write_admm_control
1906
1907! **************************************************************************************************
1908!> \brief Write the xTB control parameters to the output unit.
1909!> \param xtb_control ...
1910!> \param dft_section ...
1911! **************************************************************************************************
1912 SUBROUTINE write_xtb_control(xtb_control, dft_section)
1913 TYPE(xtb_control_type), POINTER :: xtb_control
1914 TYPE(section_vals_type), POINTER :: dft_section
1915
1916 CHARACTER(len=*), PARAMETER :: routinen = 'write_xtb_control'
1917
1918 INTEGER :: handle, output_unit
1919 TYPE(cp_logger_type), POINTER :: logger
1920
1921 CALL timeset(routinen, handle)
1922 NULLIFY (logger)
1923 logger => cp_get_default_logger()
1924
1925 output_unit = cp_print_key_unit_nr(logger, dft_section, &
1926 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1927
1928 IF (output_unit > 0) THEN
1929
1930 WRITE (unit=output_unit, fmt="(/,T2,A,T31,A50)") &
1931 "xTB| Parameter file", adjustr(trim(xtb_control%parameter_file_name))
1932 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
1933 "xTB| Basis expansion STO-NG", xtb_control%sto_ng
1934 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
1935 "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
1936 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
1937 "xTB| Halogen interaction potential", xtb_control%xb_interaction
1938 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1939 "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
1940 WRITE (unit=output_unit, fmt="(T2,A,T71,L10)") &
1941 "xTB| Nonbonded interactions", xtb_control%do_nonbonded
1942 WRITE (unit=output_unit, fmt="(T2,A,T31,A50)") &
1943 "xTB| D3 Dispersion: Parameter file", adjustr(trim(xtb_control%dispersion_parameter_file))
1944 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
1945 "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
1946 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
1947 "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
1948 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1949 "xTB| Mataga-Nishimoto exponent", xtb_control%kg
1950 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1951 "xTB| Repulsion potential exponent", xtb_control%kf
1952 WRITE (unit=output_unit, fmt="(T2,A,T51,3F10.3)") &
1953 "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
1954 xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
1955 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.3)") &
1956 "xTB| Electronegativity scaling", xtb_control%ken
1957 WRITE (unit=output_unit, fmt="(T2,A,T61,2F10.3)") &
1958 "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
1959 WRITE (unit=output_unit, fmt="(/)")
1960
1961 END IF
1962
1963 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
1964 "PRINT%DFT_CONTROL_PARAMETERS")
1965
1966 CALL timestop(handle)
1967
1968 END SUBROUTINE write_xtb_control
1969
1970! **************************************************************************************************
1971!> \brief Purpose: Write the QS control parameters to the output unit.
1972!> \param qs_control ...
1973!> \param dft_section ...
1974! **************************************************************************************************
1975 SUBROUTINE write_qs_control(qs_control, dft_section)
1976 TYPE(qs_control_type), INTENT(IN) :: qs_control
1977 TYPE(section_vals_type), POINTER :: dft_section
1978
1979 CHARACTER(len=*), PARAMETER :: routinen = 'write_qs_control'
1980
1981 CHARACTER(len=20) :: method, quadrature
1982 INTEGER :: handle, i, igrid_level, ngrid_level, &
1983 output_unit
1984 TYPE(cp_logger_type), POINTER :: logger
1985 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
1986 TYPE(enumeration_type), POINTER :: enum
1987 TYPE(keyword_type), POINTER :: keyword
1988 TYPE(section_type), POINTER :: qs_section
1989 TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
1990
1991 IF (qs_control%semi_empirical) RETURN
1992 IF (qs_control%dftb) RETURN
1993 IF (qs_control%xtb) RETURN
1994 CALL timeset(routinen, handle)
1995 NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
1996 logger => cp_get_default_logger()
1997 print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
1998 qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
1999 CALL section_vals_get(qs_section_vals, section=qs_section)
2000
2001 NULLIFY (enum, keyword)
2002 keyword => section_get_keyword(qs_section, "METHOD")
2003 CALL keyword_get(keyword, enum=enum)
2004 method = enum_i2c(enum, qs_control%method_id)
2005
2006 NULLIFY (enum, keyword)
2007 keyword => section_get_keyword(qs_section, "QUADRATURE")
2008 CALL keyword_get(keyword, enum=enum)
2009 quadrature = enum_i2c(enum, qs_control%gapw_control%quadrature)
2010
2011 output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2012 "DFT_CONTROL_PARAMETERS", extension=".Log")
2013 IF (output_unit > 0) THEN
2014 ngrid_level = SIZE(qs_control%e_cutoff)
2015 WRITE (unit=output_unit, fmt="(/,T2,A,T61,A20)") &
2016 "QS| Method:", adjustr(method)
2017 IF (qs_control%pw_grid_opt%spherical) THEN
2018 WRITE (unit=output_unit, fmt="(T2,A,T61,A)") &
2019 "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2020 ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2021 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2022 "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2023 ELSE
2024 WRITE (unit=output_unit, fmt="(T2,A,T57,A)") &
2025 "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2026 END IF
2027 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2028 "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2029 IF (ngrid_level == 1) THEN
2030 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2031 "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2032 ELSE
2033 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2034 "QS| Density cutoff [a.u.]:", qs_control%cutoff
2035 IF (qs_control%commensurate_mgrids) &
2036 WRITE (unit=output_unit, fmt="(T2,A)") "QS| Using commensurate multigrids"
2037 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2038 "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2039 WRITE (unit=output_unit, fmt="(T2,A,I3,A,T71,F10.1)") &
2040 ("QS| ", igrid_level, ") grid level", &
2041 qs_control%e_cutoff(igrid_level), &
2042 igrid_level=2, SIZE(qs_control%e_cutoff))
2043 END IF
2044 IF (qs_control%pao) THEN
2045 WRITE (unit=output_unit, fmt="(T2,A)") "QS| PAO active"
2046 END IF
2047 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2048 "QS| Grid level progression factor:", qs_control%progression_factor
2049 WRITE (unit=output_unit, fmt="(T2,A,T71,F10.1)") &
2050 "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
2051 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2052 "QS| Interaction thresholds: eps_pgf_orb:", &
2053 qs_control%eps_pgf_orb, &
2054 "QS| eps_filter_matrix:", &
2055 qs_control%eps_filter_matrix, &
2056 "QS| eps_core_charge:", &
2057 qs_control%eps_core_charge, &
2058 "QS| eps_rho_gspace:", &
2059 qs_control%eps_rho_gspace, &
2060 "QS| eps_rho_rspace:", &
2061 qs_control%eps_rho_rspace, &
2062 "QS| eps_gvg_rspace:", &
2063 qs_control%eps_gvg_rspace, &
2064 "QS| eps_ppl:", &
2065 qs_control%eps_ppl, &
2066 "QS| eps_ppnl:", &
2067 qs_control%eps_ppnl
2068 IF (qs_control%gapw) THEN
2069 SELECT CASE (qs_control%gapw_control%basis_1c)
2070 CASE (gapw_1c_orb)
2071 WRITE (unit=output_unit, fmt="(T2,A)") &
2072 "QS| GAPW| One center basis from orbital basis primitives"
2073 CASE (gapw_1c_small)
2074 WRITE (unit=output_unit, fmt="(T2,A)") &
2075 "QS| GAPW| One center basis extended with primitives (small:s)"
2076 CASE (gapw_1c_medium)
2077 WRITE (unit=output_unit, fmt="(T2,A)") &
2078 "QS| GAPW| One center basis extended with primitives (medium:sp)"
2079 CASE (gapw_1c_large)
2080 WRITE (unit=output_unit, fmt="(T2,A)") &
2081 "QS| GAPW| One center basis extended with primitives (large:spd)"
2082 CASE (gapw_1c_very_large)
2083 WRITE (unit=output_unit, fmt="(T2,A)") &
2084 "QS| GAPW| One center basis extended with primitives (very large:spdf)"
2085 CASE DEFAULT
2086 cpabort("basis_1c incorrect")
2087 END SELECT
2088 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2089 "QS| GAPW| eps_fit:", &
2090 qs_control%gapw_control%eps_fit, &
2091 "QS| GAPW| eps_iso:", &
2092 qs_control%gapw_control%eps_iso, &
2093 "QS| GAPW| eps_svd:", &
2094 qs_control%gapw_control%eps_svd, &
2095 "QS| GAPW| eps_cpc:", &
2096 qs_control%gapw_control%eps_cpc
2097 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2098 "QS| GAPW| atom-r-grid: quadrature:", &
2099 adjustr(quadrature)
2100 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2101 "QS| GAPW| atom-s-grid: max l :", &
2102 qs_control%gapw_control%lmax_sphere, &
2103 "QS| GAPW| max_l_rho0 :", &
2104 qs_control%gapw_control%lmax_rho0
2105 IF (qs_control%gapw_control%non_paw_atoms) THEN
2106 WRITE (unit=output_unit, fmt="(T2,A)") &
2107 "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
2108 END IF
2109 IF (qs_control%gapw_control%nopaw_as_gpw) THEN
2110 WRITE (unit=output_unit, fmt="(T2,A)") &
2111 "QS| GAPW| The NOT PAW atoms are treated fully GPW"
2112 END IF
2113 END IF
2114 IF (qs_control%gapw_xc) THEN
2115 SELECT CASE (qs_control%gapw_control%basis_1c)
2116 CASE (gapw_1c_orb)
2117 WRITE (unit=output_unit, fmt="(T2,A)") &
2118 "QS| GAPW_XC| One center basis from orbital basis primitives"
2119 CASE (gapw_1c_small)
2120 WRITE (unit=output_unit, fmt="(T2,A)") &
2121 "QS| GAPW_XC| One center basis extended with primitives (small:s)"
2122 CASE (gapw_1c_medium)
2123 WRITE (unit=output_unit, fmt="(T2,A)") &
2124 "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
2125 CASE (gapw_1c_large)
2126 WRITE (unit=output_unit, fmt="(T2,A)") &
2127 "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
2128 CASE (gapw_1c_very_large)
2129 WRITE (unit=output_unit, fmt="(T2,A)") &
2130 "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
2131 CASE DEFAULT
2132 cpabort("basis_1c incorrect")
2133 END SELECT
2134 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2135 "QS| GAPW_XC| eps_fit:", &
2136 qs_control%gapw_control%eps_fit, &
2137 "QS| GAPW_XC| eps_iso:", &
2138 qs_control%gapw_control%eps_iso, &
2139 "QS| GAPW_XC| eps_svd:", &
2140 qs_control%gapw_control%eps_svd
2141 WRITE (unit=output_unit, fmt="(T2,A,T55,A30)") &
2142 "QS| GAPW_XC|atom-r-grid: quadrature:", &
2143 enum_i2c(enum, qs_control%gapw_control%quadrature)
2144 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
2145 "QS| GAPW_XC| atom-s-grid: max l :", &
2146 qs_control%gapw_control%lmax_sphere
2147 END IF
2148 IF (qs_control%mulliken_restraint) THEN
2149 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2150 "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
2151 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2152 "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
2153 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2154 "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
2155 WRITE (unit=output_unit, fmt="(5I8)") qs_control%mulliken_restraint_control%atoms
2156 END IF
2157 IF (qs_control%ddapc_restraint) THEN
2158 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2159 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2160 IF (SIZE(qs_control%ddapc_restraint_control) .GT. 1) &
2161 WRITE (unit=output_unit, fmt="(T2,A,T3,I8)") &
2162 "QS| parameters for DDAPC restraint number", i
2163 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2164 "QS| ddapc restraint target", ddapc_restraint_control%target
2165 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2166 "QS| ddapc restraint strength", ddapc_restraint_control%strength
2167 WRITE (unit=output_unit, fmt="(T2,A,T73,I8)") &
2168 "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
2169 WRITE (unit=output_unit, fmt="(5I8)") ddapc_restraint_control%atoms
2170 WRITE (unit=output_unit, fmt="(T2,A)") "Coefficients:"
2171 WRITE (unit=output_unit, fmt="(5F6.2)") ddapc_restraint_control%coeff
2172 SELECT CASE (ddapc_restraint_control%functional_form)
2173 CASE (do_ddapc_restraint)
2174 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2175 "QS| ddapc restraint functional form :", "RESTRAINT"
2176 CASE (do_ddapc_constraint)
2177 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2178 "QS| ddapc restraint functional form :", "CONSTRAINT"
2179 CASE DEFAULT
2180 cpabort("Unknown ddapc restraint")
2181 END SELECT
2182 END DO
2183 END IF
2184 IF (qs_control%s2_restraint) THEN
2185 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2186 "QS| s2 restraint target", qs_control%s2_restraint_control%target
2187 WRITE (unit=output_unit, fmt="(T2,A,T73,ES8.1)") &
2188 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
2189 SELECT CASE (qs_control%s2_restraint_control%functional_form)
2190 CASE (do_s2_restraint)
2191 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2192 "QS| s2 restraint functional form :", "RESTRAINT"
2193 cpabort("Not yet implemented")
2194 CASE (do_s2_constraint)
2195 WRITE (unit=output_unit, fmt="(T2,A,T61,A20)") &
2196 "QS| s2 restraint functional form :", "CONSTRAINT"
2197 CASE DEFAULT
2198 cpabort("Unknown ddapc restraint")
2199 END SELECT
2200 END IF
2201 END IF
2202 CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
2203 "DFT_CONTROL_PARAMETERS")
2204
2205 CALL timestop(handle)
2206
2207 END SUBROUTINE write_qs_control
2208
2209! **************************************************************************************************
2210!> \brief reads the input parameters needed for ddapc.
2211!> \param qs_control ...
2212!> \param qs_section ...
2213!> \param ddapc_restraint_section ...
2214!> \author fschiff
2215!> \note
2216!> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
2217!> if(qs_section is present the DFT part is read, if ddapc_restraint_section
2218!> is present ET_COUPLING is read. Avoid having both!!!
2219! **************************************************************************************************
2220 SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
2221
2222 TYPE(qs_control_type), INTENT(INOUT) :: qs_control
2223 TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
2224
2225 INTEGER :: i, j, jj, k, n_rep
2226 INTEGER, DIMENSION(:), POINTER :: tmplist
2227 REAL(kind=dp), DIMENSION(:), POINTER :: rtmplist
2228 TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2229 TYPE(section_vals_type), POINTER :: ddapc_section
2230
2231 IF (PRESENT(ddapc_restraint_section)) THEN
2232 IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
2233 IF (SIZE(qs_control%ddapc_restraint_control) .GE. 2) &
2234 cpabort("ET_COUPLING cannot be used in combination with a normal restraint")
2235 ELSE
2236 ddapc_section => ddapc_restraint_section
2237 ALLOCATE (qs_control%ddapc_restraint_control(1))
2238 END IF
2239 END IF
2240
2241 IF (PRESENT(qs_section)) THEN
2242 NULLIFY (ddapc_section)
2243 ddapc_section => section_vals_get_subs_vals(qs_section, &
2244 "DDAPC_RESTRAINT")
2245 END IF
2246
2247 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2248
2249 CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
2250 ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2251
2252 CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
2253 r_val=ddapc_restraint_control%strength)
2254 CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
2255 r_val=ddapc_restraint_control%target)
2256 CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
2257 i_val=ddapc_restraint_control%functional_form)
2258 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2259 n_rep_val=n_rep)
2260 CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
2261 i_val=ddapc_restraint_control%density_type)
2262
2263 jj = 0
2264 DO k = 1, n_rep
2265 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2266 i_rep_val=k, i_vals=tmplist)
2267 DO j = 1, SIZE(tmplist)
2268 jj = jj + 1
2269 END DO
2270 END DO
2271 IF (jj < 1) cpabort("Need at least 1 atom to use ddapc constraints")
2272 ddapc_restraint_control%natoms = jj
2273 IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
2274 DEALLOCATE (ddapc_restraint_control%atoms)
2275 ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
2276 jj = 0
2277 DO k = 1, n_rep
2278 CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2279 i_rep_val=k, i_vals=tmplist)
2280 DO j = 1, SIZE(tmplist)
2281 jj = jj + 1
2282 ddapc_restraint_control%atoms(jj) = tmplist(j)
2283 END DO
2284 END DO
2285
2286 IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
2287 DEALLOCATE (ddapc_restraint_control%coeff)
2288 ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
2289 ddapc_restraint_control%coeff = 1.0_dp
2290
2291 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2292 n_rep_val=n_rep)
2293 jj = 0
2294 DO k = 1, n_rep
2295 CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2296 i_rep_val=k, r_vals=rtmplist)
2297 DO j = 1, SIZE(rtmplist)
2298 jj = jj + 1
2299 IF (jj > ddapc_restraint_control%natoms) &
2300 cpabort("Need the same number of coeff as there are atoms ")
2301 ddapc_restraint_control%coeff(jj) = rtmplist(j)
2302 END DO
2303 END DO
2304 IF (jj < ddapc_restraint_control%natoms .AND. jj .NE. 0) &
2305 cpabort("Need no or the same number of coeff as there are atoms.")
2306 END DO
2307 k = 0
2308 DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2309 IF (qs_control%ddapc_restraint_control(i)%functional_form == &
2310 do_ddapc_constraint) k = k + 1
2311 END DO
2312 IF (k == 2) CALL cp_abort(__location__, &
2313 "Only a single constraint possible yet, try to use restraints instead ")
2314
2315 END SUBROUTINE read_ddapc_section
2316
2317! **************************************************************************************************
2318!> \brief ...
2319!> \param dft_control ...
2320!> \param efield_section ...
2321! **************************************************************************************************
2322 SUBROUTINE read_efield_sections(dft_control, efield_section)
2323 TYPE(dft_control_type), POINTER :: dft_control
2324 TYPE(section_vals_type), POINTER :: efield_section
2325
2326 CHARACTER(len=default_path_length) :: file_name
2327 INTEGER :: i, io, j, n, unit_nr
2328 REAL(kind=dp), DIMENSION(:), POINTER :: tmp_vals
2329 TYPE(efield_type), POINTER :: efield
2330 TYPE(section_vals_type), POINTER :: tmp_section
2331
2332 DO i = 1, SIZE(dft_control%efield_fields)
2333 NULLIFY (dft_control%efield_fields(i)%efield)
2334 ALLOCATE (dft_control%efield_fields(i)%efield)
2335 efield => dft_control%efield_fields(i)%efield
2336 NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
2337 CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
2338 r_val=efield%strength)
2339
2340 CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
2341 r_vals=tmp_vals)
2342 ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
2343 efield%polarisation = tmp_vals
2344 CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
2345 r_val=efield%phase_offset)
2346 CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
2347 i_val=efield%envelop_id)
2348 CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
2349 r_val=efield%wavelength)
2350 CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
2351 r_vals=tmp_vals)
2352 efield%vec_pot_initial = tmp_vals
2353
2354 IF (efield%envelop_id == constant_env) THEN
2355 ALLOCATE (efield%envelop_i_vars(2))
2356 tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
2357 CALL section_vals_val_get(tmp_section, "START_STEP", &
2358 i_val=efield%envelop_i_vars(1))
2359 CALL section_vals_val_get(tmp_section, "END_STEP", &
2360 i_val=efield%envelop_i_vars(2))
2361 ELSE IF (efield%envelop_id == gaussian_env) THEN
2362 ALLOCATE (efield%envelop_r_vars(2))
2363 tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
2364 CALL section_vals_val_get(tmp_section, "T0", &
2365 r_val=efield%envelop_r_vars(1))
2366 CALL section_vals_val_get(tmp_section, "SIGMA", &
2367 r_val=efield%envelop_r_vars(2))
2368 ELSE IF (efield%envelop_id == ramp_env) THEN
2369 ALLOCATE (efield%envelop_i_vars(4))
2370 tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
2371 CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
2372 i_val=efield%envelop_i_vars(1))
2373 CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
2374 i_val=efield%envelop_i_vars(2))
2375 CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
2376 i_val=efield%envelop_i_vars(3))
2377 CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
2378 i_val=efield%envelop_i_vars(4))
2379 ELSE IF (efield%envelop_id == custom_env) THEN
2380 tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
2381 CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
2382 CALL open_file(file_name=trim(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
2383 !Determine the number of lines in file
2384 n = 0
2385 DO WHILE (.true.)
2386 READ (unit_nr, *, iostat=io)
2387 IF (io /= 0) EXIT
2388 n = n + 1
2389 END DO
2390 rewind(unit_nr)
2391 ALLOCATE (efield%envelop_r_vars(n + 1))
2392 !Store the timestep of the list in the first entry of the r_vars
2393 CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
2394 !Read the file
2395 DO j = 2, n + 1
2396 READ (unit_nr, *) efield%envelop_r_vars(j)
2397 efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
2398 END DO
2399 CALL close_file(unit_nr)
2400 END IF
2401 END DO
2402 END SUBROUTINE read_efield_sections
2403
2404! **************************************************************************************************
2405!> \brief reads the input parameters needed real time propagation
2406!> \param dft_control ...
2407!> \param rtp_section ...
2408!> \author fschiff
2409! **************************************************************************************************
2410 SUBROUTINE read_rtp_section(dft_control, rtp_section)
2411
2412 TYPE(dft_control_type), INTENT(INOUT) :: dft_control
2413 TYPE(section_vals_type), POINTER :: rtp_section
2414
2415 INTEGER, DIMENSION(:), POINTER :: tmp
2416 LOGICAL :: is_present
2417 TYPE(section_vals_type), POINTER :: proj_mo_section
2418
2419 ALLOCATE (dft_control%rtp_control)
2420 CALL section_vals_val_get(rtp_section, "MAX_ITER", &
2421 i_val=dft_control%rtp_control%max_iter)
2422 CALL section_vals_val_get(rtp_section, "MAT_EXP", &
2423 i_val=dft_control%rtp_control%mat_exp)
2424 CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
2425 i_val=dft_control%rtp_control%aspc_order)
2426 CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
2427 r_val=dft_control%rtp_control%eps_exp)
2428 CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
2429 i_val=dft_control%rtp_control%propagator)
2430 CALL section_vals_val_get(rtp_section, "EPS_ITER", &
2431 r_val=dft_control%rtp_control%eps_ener)
2432 CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
2433 i_val=dft_control%rtp_control%initial_wfn)
2434 CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
2435 l_val=dft_control%rtp_control%hfx_redistribute)
2436 CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
2437 l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
2438 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
2439 l_val=dft_control%rtp_control%apply_delta_pulse)
2440 CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
2441 l_val=dft_control%rtp_control%apply_delta_pulse_mag)
2442 CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
2443 l_val=dft_control%rtp_control%velocity_gauge)
2444 CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
2445 l_val=dft_control%rtp_control%nl_gauge_transform)
2446 CALL section_vals_val_get(rtp_section, "PERIODIC", &
2447 l_val=dft_control%rtp_control%periodic)
2448 CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
2449 l_val=dft_control%rtp_control%linear_scaling)
2450 CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
2451 i_val=dft_control%rtp_control%mcweeny_max_iter)
2452 CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
2453 i_val=dft_control%rtp_control%acc_ref)
2454 CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
2455 r_val=dft_control%rtp_control%mcweeny_eps)
2456 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
2457 r_val=dft_control%rtp_control%delta_pulse_scale)
2458 CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
2459 i_vals=tmp)
2460 dft_control%rtp_control%delta_pulse_direction = tmp
2461 CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
2462 i_val=dft_control%rtp_control%sc_check_start)
2463 proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
2464 CALL section_vals_get(proj_mo_section, explicit=is_present)
2465 IF (is_present) THEN
2466 IF (dft_control%rtp_control%linear_scaling) &
2467 CALL cp_abort(__location__, &
2468 "You have defined a time dependent projection of mos, but "// &
2469 "only the density matrix is propagated (DENSITY_PROPAGATION "// &
2470 ".TRUE.). Please either use MO-based real time DFT or do not "// &
2471 "define any PRINT%PROJECTION_MO section")
2472 dft_control%rtp_control%is_proj_mo = .true.
2473 ELSE
2474 dft_control%rtp_control%is_proj_mo = .false.
2475 END IF
2476
2477 END SUBROUTINE read_rtp_section
2478
2479! **************************************************************************************************
2480!> \brief Parses the BLOCK_LIST keywords from the ADMM section
2481!> \param admm_control ...
2482!> \param dft_section ...
2483! **************************************************************************************************
2484 SUBROUTINE read_admm_block_list(admm_control, dft_section)
2485 TYPE(admm_control_type), POINTER :: admm_control
2486 TYPE(section_vals_type), POINTER :: dft_section
2487
2488 INTEGER :: irep, list_size, n_rep
2489 INTEGER, DIMENSION(:), POINTER :: tmplist
2490
2491 NULLIFY (tmplist)
2492
2493 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2494 n_rep_val=n_rep)
2495
2496 ALLOCATE (admm_control%blocks(n_rep))
2497
2498 DO irep = 1, n_rep
2499 CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2500 i_rep_val=irep, i_vals=tmplist)
2501 list_size = SIZE(tmplist)
2502 ALLOCATE (admm_control%blocks(irep)%list(list_size))
2503 admm_control%blocks(irep)%list(:) = tmplist(:)
2504 END DO
2505
2506 END SUBROUTINE read_admm_block_list
2507
2508END MODULE cp_control_utils
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:43
bibliography::umari2002
integer, save, public umari2002
Definition bibliography.F:43
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:43
bibliography::stewart2007
integer, save, public stewart2007
Definition bibliography.F:43
bibliography::stengel2009
integer, save, public stengel2009
Definition bibliography.F:43
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:43
bibliography::grimme2017
integer, save, public grimme2017
Definition bibliography.F:43
bibliography::lippert1999
integer, save, public lippert1999
Definition bibliography.F:43
bibliography::dewar1977
integer, save, public dewar1977
Definition bibliography.F:43
bibliography::elstner1998
integer, save, public elstner1998
Definition bibliography.F:43
bibliography::vanvoorhis2015
integer, save, public vanvoorhis2015
Definition bibliography.F:43
bibliography::repasky2002
integer, save, public repasky2002
Definition bibliography.F:43
bibliography::hu2007
integer, save, public hu2007
Definition bibliography.F:43
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:43
bibliography::rocha2006
integer, save, public rocha2006
Definition bibliography.F:43
bibliography::lippert1997
integer, save, public lippert1997
Definition bibliography.F:43
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:43
bibliography::thiel1992
integer, save, public thiel1992
Definition bibliography.F:43
bibliography::porezag1995
integer, save, public porezag1995
Definition bibliography.F:43
bibliography::souza2002
integer, save, public souza2002
Definition bibliography.F:43
bibliography::schenter2008
integer, save, public schenter2008
Definition bibliography.F:43
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:43
bibliography::dewar1985
integer, save, public dewar1985
Definition bibliography.F:43
bibliography::stewart1989
integer, save, public stewart1989
Definition bibliography.F:43
bibliography::seifert1996
integer, save, public seifert1996
Definition bibliography.F:43
bibliography::zhechkov2005
integer, save, public zhechkov2005
Definition bibliography.F:43
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:767
cp_control_types::expot_control_create
subroutine, public expot_control_create(expot_control)
...
Definition cp_control_types.F:1143
cp_control_types::maxwell_control_create
subroutine, public maxwell_control_create(maxwell_control)
...
Definition cp_control_types.F:1172
cp_control_types::ddapc_control_create
subroutine, public ddapc_control_create(ddapc_restraint_control)
create the ddapc_restraint_type
Definition cp_control_types.F:700
cp_control_types::admm_control_create
subroutine, public admm_control_create(admm_control)
...
Definition cp_control_types.F:1119
cp_control_types::tddfpt_control_create
subroutine, public tddfpt_control_create(tddfpt_control)
...
Definition cp_control_types.F:895
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:1976
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:1348
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:101
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:715
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:1809
cp_control_utils::read_tddfpt_control
subroutine, public read_tddfpt_control(t_control, dft_section)
...
Definition cp_control_utils.F:1309
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:1572
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:2221
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:625
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:803
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:1013
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
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:1366
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:573
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:568
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:250
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:848
input_constants::do_se_lr_ewald_gks
integer, parameter, public do_se_lr_ewald_gks
Definition input_constants.F:281
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:863
input_constants::do_s2_restraint
integer, parameter, public do_s2_restraint
Definition input_constants.F:754
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:848
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:250
input_constants::do_s2_constraint
integer, parameter, public do_s2_constraint
Definition input_constants.F:754
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:496
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:250
input_constants::gapw_1c_large
integer, parameter, public gapw_1c_large
Definition input_constants.F:229
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:250
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:848
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:250
input_constants::do_ddapc_constraint
integer, parameter, public do_ddapc_constraint
Definition input_constants.F:714
input_constants::do_se_lr_none
integer, parameter, public do_se_lr_none
Definition input_constants.F:281
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:848
input_constants::do_se_lr_ewald
integer, parameter, public do_se_lr_ewald
Definition input_constants.F:281
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:857
input_constants::ramp_env
integer, parameter, public ramp_env
Definition input_constants.F:931
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition input_constants.F:277
input_constants::gapw_1c_medium
integer, parameter, public gapw_1c_medium
Definition input_constants.F:229
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:863
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:878
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:573
input_constants::constant_env
integer, parameter, public constant_env
Definition input_constants.F:931
input_constants::tddfpt_excitations
integer, parameter, public tddfpt_excitations
Definition input_constants.F:590
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:568
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1169
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:863
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:878
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:857
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:857
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:250
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:863
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:863
input_constants::gapw_1c_small
integer, parameter, public gapw_1c_small
Definition input_constants.F:229
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:863
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:848
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:250
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:863
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:878
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:863
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:250
input_constants::gapw_1c_orb
integer, parameter, public gapw_1c_orb
Definition input_constants.F:229
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:863
input_constants::do_pwgrid_ns_fullspace
integer, parameter, public do_pwgrid_ns_fullspace
Definition input_constants.F:235
input_constants::gapw_1c_very_large
integer, parameter, public gapw_1c_very_large
Definition input_constants.F:229
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:250
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:878
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:857
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:848
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1165
input_constants::gaussian_env
integer, parameter, public gaussian_env
Definition input_constants.F:931
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1169
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:250
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:250
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:250
input_constants::tddfpt_dipole_length
integer, parameter, public tddfpt_dipole_length
Definition input_constants.F:694
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1169
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:581
input_constants::do_pwgrid_spherical
integer, parameter, public do_pwgrid_spherical
Definition input_constants.F:235
input_constants::do_se_lr_ewald_r3
integer, parameter, public do_se_lr_ewald_r3
Definition input_constants.F:281
input_constants::do_se_is_kdso
integer, parameter, public do_se_is_kdso
Definition input_constants.F:277
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:848
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:250
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:568
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:568
input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition input_constants.F:277
input_constants::custom_env
integer, parameter, public custom_env
Definition input_constants.F:931
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:250
input_constants::do_ddapc_restraint
integer, parameter, public do_ddapc_restraint
Definition input_constants.F:714
input_constants::do_pwgrid_ns_halfspace
integer, parameter, public do_pwgrid_ns_halfspace
Definition input_constants.F:235
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1169
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:250
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:878
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1165
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:568
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:875
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:878
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:250
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:875
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:121
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:250
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:863
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:146
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:187
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:467
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:1216
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:973
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:724
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:231
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:471
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:697
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:1040
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:1109
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
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:3361
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:287
cp_control_types::ddapc_restraint_type
Definition cp_control_types.F:258
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_control_types::efield_type
Definition cp_control_types.F:220
cp_control_types::qs_control_type
Definition cp_control_types.F:325
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:465
cp_control_types::tddfpt_control_type
Definition cp_control_types.F:422
cp_control_types::xtb_control_type
Definition cp_control_types.F:127
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
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:126