Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Utilities to set up the control types
10 : ! **************************************************************************************************
11 : MODULE cp_control_utils
12 : USE bibliography, ONLY: &
13 : Andreussi2012, Dewar1977, Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, &
14 : Krack2000, Lippert1997, Lippert1999, Porezag1995, Pracht2019, Repasky2002, Rocha2006, &
15 : Schenter2008, Seifert1996, Souza2002, Stengel2009, Stewart1989, Stewart2007, Thiel1992, &
16 : Umari2002, VanVoorhis2015, VandeVondele2005a, VandeVondele2005b, Yin2017, Zhechkov2005, &
17 : cite_reference
18 : USE cp_control_types, ONLY: &
19 : admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
20 : dft_control_create, dft_control_type, efield_type, expot_control_create, &
21 : maxwell_control_create, qs_control_type, tddfpt2_control_type, tddfpt_control_create, &
22 : tddfpt_control_type, xtb_control_type
23 : USE cp_files, ONLY: close_file,&
24 : open_file
25 : USE cp_log_handling, ONLY: cp_get_default_logger,&
26 : cp_logger_type
27 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
28 : cp_print_key_unit_nr
29 : USE cp_units, ONLY: cp_unit_from_cp2k,&
30 : cp_unit_to_cp2k
31 : USE eeq_input, ONLY: read_eeq_param
32 : USE force_fields_input, ONLY: read_gp_section
33 : USE input_constants, ONLY: &
34 : admm1_type, admm2_type, admmp_type, admmq_type, admms_type, constant_env, custom_env, &
35 : do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
36 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
37 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
38 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
39 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
40 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
41 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
42 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
43 : do_admm_purify_none, do_admm_purify_none_dm, do_ddapc_constraint, do_ddapc_restraint, &
44 : do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
45 : do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
46 : do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
47 : do_method_rm1, do_method_xtb, do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, &
48 : do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
49 : do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
50 : gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
51 : gaussian_env, no_admm_type, numerical, ramp_env, real_time_propagation, sccs_andreussi, &
52 : sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
53 : sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
54 : sic_mauri_us, sic_none, slater, tddfpt_dipole_length, tddfpt_excitations, &
55 : tddfpt_kernel_stda, use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
56 : USE input_cp2k_check, ONLY: xc_functionals_expand
57 : USE input_cp2k_dft, ONLY: create_dft_section
58 : USE input_enumeration_types, ONLY: enum_i2c,&
59 : enumeration_type
60 : USE input_keyword_types, ONLY: keyword_get,&
61 : keyword_type
62 : USE input_section_types, ONLY: &
63 : section_get_ival, section_get_keyword, section_release, section_type, section_vals_get, &
64 : section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set
65 : USE kinds, ONLY: default_path_length,&
66 : default_string_length,&
67 : dp
68 : USE mathconstants, ONLY: fourpi
69 : USE pair_potential_types, ONLY: pair_potential_reallocate
70 : USE periodic_table, ONLY: get_ptable_info
71 : USE qs_cdft_utils, ONLY: read_cdft_control_section
72 : USE smeagol_control_types, ONLY: read_smeagol_control
73 : USE string_utilities, ONLY: uppercase
74 : USE util, ONLY: sort
75 : USE xc, ONLY: xc_uses_kinetic_energy_density,&
76 : xc_uses_norm_drho
77 : USE xc_input_constants, ONLY: xc_deriv_collocate
78 : USE xc_write_output, ONLY: xc_write
79 : #include "./base/base_uses.f90"
80 :
81 : IMPLICIT NONE
82 :
83 : PRIVATE
84 :
85 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_utils'
86 :
87 : PUBLIC :: read_dft_control, &
88 : read_mgrid_section, &
89 : read_qs_section, &
90 : read_tddfpt_control, &
91 : read_tddfpt2_control, &
92 : write_dft_control, &
93 : write_qs_control, &
94 : write_admm_control, &
95 : read_ddapc_section
96 : CONTAINS
97 :
98 : ! **************************************************************************************************
99 : !> \brief ...
100 : !> \param dft_control ...
101 : !> \param dft_section ...
102 : ! **************************************************************************************************
103 110490 : SUBROUTINE read_dft_control(dft_control, dft_section)
104 : TYPE(dft_control_type), POINTER :: dft_control
105 : TYPE(section_vals_type), POINTER :: dft_section
106 :
107 : CHARACTER(len=default_path_length) :: basis_set_file_name, potential_file_name
108 : CHARACTER(LEN=default_string_length), &
109 7366 : DIMENSION(:), POINTER :: tmpstringlist
110 : INTEGER :: admmtype, excitations, irep, isize, &
111 : method_id, nrep, xc_deriv_method_id
112 : LOGICAL :: do_hfx, do_ot, do_rpa_admm, do_rtp, &
113 : exopt1, exopt2, exopt3, explicit, &
114 : is_present, l_param, not_SE, &
115 : was_present
116 : REAL(KIND=dp) :: density_cut, gradient_cut, tau_cut
117 7366 : REAL(KIND=dp), DIMENSION(:), POINTER :: pol
118 : TYPE(cp_logger_type), POINTER :: logger
119 : TYPE(section_vals_type), POINTER :: hfx_section, maxwell_section, &
120 : sccs_section, scf_section, &
121 : tmp_section, xc_fun_section, xc_section
122 :
123 7366 : was_present = .FALSE.
124 :
125 7366 : logger => cp_get_default_logger()
126 :
127 7366 : NULLIFY (tmp_section, xc_fun_section, xc_section)
128 7366 : ALLOCATE (dft_control)
129 7366 : CALL dft_control_create(dft_control)
130 : ! determine wheather this is a semiempirical or DFTB run
131 : ! --> (no XC section needs to be provided)
132 7366 : not_SE = .TRUE.
133 7366 : CALL section_vals_val_get(dft_section, "QS%METHOD", i_val=method_id)
134 2160 : SELECT CASE (method_id)
135 : CASE (do_method_dftb, do_method_xtb, do_method_mndo, do_method_am1, do_method_pm3, do_method_pnnl, &
136 : do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_mndod)
137 7366 : not_SE = .FALSE.
138 : END SELECT
139 : ! Check for XC section and XC_FUNCTIONAL section
140 7366 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
141 7366 : CALL section_vals_get(xc_section, explicit=is_present)
142 7366 : IF (.NOT. is_present .AND. not_SE) THEN
143 0 : CPABORT("XC section missing.")
144 : END IF
145 7366 : IF (is_present) THEN
146 5222 : CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
147 5222 : CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
148 5222 : CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
149 : ! Perform numerical stability checks and possibly correct the issues
150 5222 : IF (density_cut <= EPSILON(0.0_dp)*100.0_dp) &
151 : CALL cp_warn(__LOCATION__, &
152 : "DENSITY_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
153 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
154 5222 : density_cut = MAX(EPSILON(0.0_dp)*100.0_dp, density_cut)
155 5222 : IF (gradient_cut <= EPSILON(0.0_dp)*100.0_dp) &
156 : CALL cp_warn(__LOCATION__, &
157 : "GRADIENT_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
158 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
159 5222 : gradient_cut = MAX(EPSILON(0.0_dp)*100.0_dp, gradient_cut)
160 5222 : IF (tau_cut <= EPSILON(0.0_dp)*100.0_dp) &
161 : CALL cp_warn(__LOCATION__, &
162 : "TAU_CUTOFF lower than 100*EPSILON, where EPSILON is the machine precision. "// &
163 0 : "This may lead to numerical problems. Setting up shake_tol to 100*EPSILON! ")
164 5222 : tau_cut = MAX(EPSILON(0.0_dp)*100.0_dp, tau_cut)
165 5222 : CALL section_vals_val_set(xc_section, "density_cutoff", r_val=density_cut)
166 5222 : CALL section_vals_val_set(xc_section, "gradient_cutoff", r_val=gradient_cut)
167 5222 : CALL section_vals_val_set(xc_section, "tau_cutoff", r_val=tau_cut)
168 : END IF
169 7366 : xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
170 7366 : CALL section_vals_get(xc_fun_section, explicit=is_present)
171 7366 : IF (.NOT. is_present .AND. not_SE) THEN
172 0 : CPABORT("XC_FUNCTIONAL section missing.")
173 : END IF
174 7366 : scf_section => section_vals_get_subs_vals(dft_section, "SCF")
175 7366 : CALL section_vals_val_get(dft_section, "UKS", l_val=dft_control%uks)
176 7366 : CALL section_vals_val_get(dft_section, "ROKS", l_val=dft_control%roks)
177 7366 : IF (dft_control%uks .OR. dft_control%roks) THEN
178 1613 : dft_control%nspins = 2
179 : ELSE
180 5753 : dft_control%nspins = 1
181 : END IF
182 :
183 7366 : dft_control%lsd = (dft_control%nspins > 1)
184 7366 : dft_control%use_kinetic_energy_density = xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
185 :
186 7366 : xc_deriv_method_id = section_get_ival(xc_section, "XC_GRID%XC_DERIV")
187 : dft_control%drho_by_collocation = (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) &
188 7366 : .AND. (xc_deriv_method_id == xc_deriv_collocate))
189 7366 : IF (dft_control%drho_by_collocation) THEN
190 0 : CPABORT("derivatives by collocation not implemented")
191 : END IF
192 :
193 : ! Automatic auxiliary basis set generation
194 7366 : CALL section_vals_val_get(dft_section, "AUTO_BASIS", n_rep_val=nrep)
195 14732 : DO irep = 1, nrep
196 7366 : CALL section_vals_val_get(dft_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
197 14732 : IF (SIZE(tmpstringlist) == 2) THEN
198 7366 : CALL uppercase(tmpstringlist(2))
199 7366 : SELECT CASE (tmpstringlist(2))
200 : CASE ("X")
201 78 : isize = -1
202 : CASE ("SMALL")
203 78 : isize = 0
204 : CASE ("MEDIUM")
205 48 : isize = 1
206 : CASE ("LARGE")
207 0 : isize = 2
208 : CASE ("HUGE")
209 2 : isize = 3
210 : CASE DEFAULT
211 7366 : CPWARN("Unknown basis size in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
212 : END SELECT
213 : !
214 7368 : SELECT CASE (tmpstringlist(1))
215 : CASE ("X")
216 : CASE ("RI_AUX")
217 2 : dft_control%auto_basis_ri_aux = isize
218 : CASE ("AUX_FIT")
219 0 : dft_control%auto_basis_aux_fit = isize
220 : CASE ("LRI_AUX")
221 0 : dft_control%auto_basis_lri_aux = isize
222 : CASE ("P_LRI_AUX")
223 0 : dft_control%auto_basis_p_lri_aux = isize
224 : CASE ("RI_HXC")
225 0 : dft_control%auto_basis_ri_hxc = isize
226 : CASE ("RI_XAS")
227 48 : dft_control%auto_basis_ri_xas = isize
228 : CASE ("RI_HFX")
229 78 : dft_control%auto_basis_ri_hfx = isize
230 : CASE DEFAULT
231 7366 : CPWARN("Unknown basis type in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
232 : END SELECT
233 : ELSE
234 : CALL cp_abort(__LOCATION__, &
235 0 : "AUTO_BASIS keyword in &DFT section has a wrong number of arguments.")
236 : END IF
237 : END DO
238 :
239 : !! check if we do wavefunction fitting
240 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD")
241 7366 : CALL section_vals_get(tmp_section, explicit=is_present)
242 : !
243 7366 : hfx_section => section_vals_get_subs_vals(xc_section, "HF")
244 7366 : CALL section_vals_get(hfx_section, explicit=do_hfx)
245 7366 : CALL section_vals_val_get(xc_section, "WF_CORRELATION%RI_RPA%ADMM", l_val=do_rpa_admm)
246 7366 : is_present = is_present .AND. (do_hfx .OR. do_rpa_admm)
247 : !
248 7366 : dft_control%do_admm = is_present
249 7366 : dft_control%do_admm_mo = .FALSE.
250 7366 : dft_control%do_admm_dm = .FALSE.
251 7366 : IF (is_present) THEN
252 : do_ot = .FALSE.
253 442 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=do_ot)
254 442 : CALL admm_control_create(dft_control%admm_control)
255 :
256 442 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_TYPE", i_val=admmtype)
257 442 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", explicit=exopt1)
258 442 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", explicit=exopt2)
259 442 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", explicit=exopt3)
260 442 : dft_control%admm_control%admm_type = admmtype
261 432 : SELECT CASE (admmtype)
262 : CASE (no_admm_type)
263 432 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
264 432 : dft_control%admm_control%purification_method = method_id
265 432 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%METHOD", i_val=method_id)
266 432 : dft_control%admm_control%method = method_id
267 432 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id)
268 432 : dft_control%admm_control%scaling_model = method_id
269 : CASE (admm1_type)
270 : ! METHOD BASIS_PROJECTION
271 : ! ADMM_PURIFICATION_METHOD choose
272 : ! EXCH_SCALING_MODEL NONE
273 2 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
274 2 : dft_control%admm_control%purification_method = method_id
275 2 : dft_control%admm_control%method = do_admm_basis_projection
276 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
277 : CASE (admm2_type)
278 : ! METHOD BASIS_PROJECTION
279 : ! ADMM_PURIFICATION_METHOD NONE
280 : ! EXCH_SCALING_MODEL NONE
281 2 : dft_control%admm_control%purification_method = do_admm_purify_none
282 2 : dft_control%admm_control%method = do_admm_basis_projection
283 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
284 : CASE (admms_type)
285 : ! ADMM_PURIFICATION_METHOD NONE
286 : ! METHOD CHARGE_CONSTRAINED_PROJECTION
287 : ! EXCH_SCALING_MODEL MERLOT
288 2 : dft_control%admm_control%purification_method = do_admm_purify_none
289 2 : dft_control%admm_control%method = do_admm_charge_constrained_projection
290 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
291 : CASE (admmp_type)
292 : ! ADMM_PURIFICATION_METHOD NONE
293 : ! METHOD BASIS_PROJECTION
294 : ! EXCH_SCALING_MODEL MERLOT
295 2 : dft_control%admm_control%purification_method = do_admm_purify_none
296 2 : dft_control%admm_control%method = do_admm_basis_projection
297 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_merlot
298 : CASE (admmq_type)
299 : ! ADMM_PURIFICATION_METHOD NONE
300 : ! METHOD CHARGE_CONSTRAINED_PROJECTION
301 : ! EXCH_SCALING_MODEL NONE
302 2 : dft_control%admm_control%purification_method = do_admm_purify_none
303 2 : dft_control%admm_control%method = do_admm_charge_constrained_projection
304 2 : dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
305 : CASE DEFAULT
306 : CALL cp_abort(__LOCATION__, &
307 442 : "ADMM_TYPE keyword in &AUXILIARY_DENSITY_MATRIX_METHOD section has a wrong value.")
308 : END SELECT
309 :
310 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EPS_FILTER", &
311 442 : r_val=dft_control%admm_control%eps_filter)
312 :
313 442 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_CORRECTION_FUNC", i_val=method_id)
314 442 : dft_control%admm_control%aux_exch_func = method_id
315 :
316 : ! parameters for X functional
317 442 : dft_control%admm_control%aux_exch_func_param = .FALSE.
318 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A1", explicit=explicit, &
319 442 : r_val=dft_control%admm_control%aux_x_param(1))
320 442 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
321 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_A2", explicit=explicit, &
322 442 : r_val=dft_control%admm_control%aux_x_param(2))
323 442 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
324 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%OPTX_GAMMA", explicit=explicit, &
325 442 : r_val=dft_control%admm_control%aux_x_param(3))
326 442 : IF (explicit) dft_control%admm_control%aux_exch_func_param = .TRUE.
327 :
328 442 : CALL read_admm_block_list(dft_control%admm_control, dft_section)
329 :
330 : ! check for double assignments
331 2 : SELECT CASE (admmtype)
332 : CASE (admm2_type)
333 2 : IF (exopt2) CALL cp_warn(__LOCATION__, &
334 0 : "Value of ADMM_PURIFICATION_METHOD keyword will be overwritten with ADMM_TYPE selections.")
335 2 : IF (exopt3) CALL cp_warn(__LOCATION__, &
336 0 : "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
337 : CASE (admm1_type, admms_type, admmp_type, admmq_type)
338 8 : IF (exopt1) CALL cp_warn(__LOCATION__, &
339 0 : "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
340 8 : IF (exopt2) CALL cp_warn(__LOCATION__, &
341 0 : "Value of METHOD keyword will be overwritten with ADMM_TYPE selections.")
342 8 : IF (exopt3) CALL cp_warn(__LOCATION__, &
343 442 : "Value of EXCH_SCALING_MODEL keyword will be overwritten with ADMM_TYPE selections.")
344 : END SELECT
345 :
346 : ! In the case of charge-constrained projection (e.g. according to Merlot),
347 : ! there is no purification needed and hence, do_admm_purify_none has to be set.
348 :
349 : IF ((dft_control%admm_control%method == do_admm_blocking_purify_full .OR. &
350 : dft_control%admm_control%method == do_admm_blocked_projection) &
351 442 : .AND. dft_control%admm_control%scaling_model == do_admm_exch_scaling_merlot) THEN
352 0 : CPABORT("ADMM: Blocking and Merlot scaling are mutually exclusive.")
353 : END IF
354 :
355 442 : IF (dft_control%admm_control%method == do_admm_charge_constrained_projection .AND. &
356 : dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
357 : CALL cp_abort(__LOCATION__, &
358 : "ADMM: In the case of METHOD=CHARGE_CONSTRAINED_PROJECTION, "// &
359 0 : "ADMM_PURIFICATION_METHOD=NONE has to be set.")
360 : END IF
361 :
362 442 : IF (dft_control%admm_control%purification_method == do_admm_purify_mo_diag .OR. &
363 : dft_control%admm_control%purification_method == do_admm_purify_mo_no_diag) THEN
364 60 : IF (dft_control%admm_control%method /= do_admm_basis_projection) &
365 0 : CPABORT("ADMM: Chosen purification requires BASIS_PROJECTION")
366 :
367 60 : IF (.NOT. do_ot) CPABORT("ADMM: MO-based purification requires OT.")
368 : END IF
369 :
370 442 : IF (dft_control%admm_control%purification_method == do_admm_purify_none_dm .OR. &
371 : dft_control%admm_control%purification_method == do_admm_purify_mcweeny) THEN
372 14 : dft_control%do_admm_dm = .TRUE.
373 : ELSE
374 428 : dft_control%do_admm_mo = .TRUE.
375 : END IF
376 : END IF
377 :
378 : ! Set restricted to true, if both OT and ROKS are requested
379 : !MK in principle dft_control%restricted could be dropped completely like the
380 : !MK input key by using only dft_control%roks now
381 7366 : CALL section_vals_val_get(scf_section, "OT%_SECTION_PARAMETERS_", l_val=l_param)
382 7366 : dft_control%restricted = (dft_control%roks .AND. l_param)
383 :
384 7366 : CALL section_vals_val_get(dft_section, "CHARGE", i_val=dft_control%charge)
385 7366 : CALL section_vals_val_get(dft_section, "MULTIPLICITY", i_val=dft_control%multiplicity)
386 7366 : CALL section_vals_val_get(dft_section, "RELAX_MULTIPLICITY", r_val=dft_control%relax_multiplicity)
387 7366 : IF (dft_control%relax_multiplicity > 0.0_dp) THEN
388 8 : IF (.NOT. dft_control%uks) &
389 : CALL cp_abort(__LOCATION__, "The option RELAX_MULTIPLICITY is only valid for "// &
390 0 : "unrestricted Kohn-Sham (UKS) calculations")
391 : END IF
392 :
393 : ! check for the presence of the low spin roks section
394 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "LOW_SPIN_ROKS")
395 7366 : CALL section_vals_get(tmp_section, explicit=dft_control%low_spin_roks)
396 :
397 7366 : dft_control%sic_method_id = sic_none
398 7366 : dft_control%sic_scaling_a = 1.0_dp
399 7366 : dft_control%sic_scaling_b = 1.0_dp
400 :
401 : ! DFT+U
402 7366 : dft_control%dft_plus_u = .FALSE.
403 7366 : CALL section_vals_val_get(dft_section, "PLUS_U_METHOD", i_val=method_id)
404 7366 : dft_control%plus_u_method_id = method_id
405 :
406 : ! Smearing in use
407 7366 : dft_control%smear = .FALSE.
408 :
409 : ! Surface dipole correction
410 7366 : dft_control%correct_surf_dip = .FALSE.
411 7366 : CALL section_vals_val_get(dft_section, "SURFACE_DIPOLE_CORRECTION", l_val=dft_control%correct_surf_dip)
412 7366 : CALL section_vals_val_get(dft_section, "SURF_DIP_DIR", i_val=dft_control%dir_surf_dip)
413 7366 : dft_control%pos_dir_surf_dip = -1.0_dp
414 7366 : CALL section_vals_val_get(dft_section, "SURF_DIP_POS", r_val=dft_control%pos_dir_surf_dip)
415 : ! another logical variable, surf_dip_correct_switch, is introduced for
416 : ! implementation of "SURF_DIP_SWITCH" [SGh]
417 7366 : dft_control%switch_surf_dip = .FALSE.
418 7366 : dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip
419 7366 : CALL section_vals_val_get(dft_section, "SURF_DIP_SWITCH", l_val=dft_control%switch_surf_dip)
420 7366 : dft_control%correct_el_density_dip = .FALSE.
421 7366 : CALL section_vals_val_get(dft_section, "CORE_CORR_DIP", l_val=dft_control%correct_el_density_dip)
422 7366 : IF (dft_control%correct_el_density_dip) THEN
423 4 : IF (dft_control%correct_surf_dip) THEN
424 : ! Do nothing, move on
425 : ELSE
426 0 : dft_control%correct_el_density_dip = .FALSE.
427 0 : CPWARN("CORE_CORR_DIP keyword is activated only if SURFACE_DIPOLE_CORRECTION is TRUE")
428 : END IF
429 : END IF
430 :
431 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
432 7366 : c_val=basis_set_file_name)
433 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
434 7366 : c_val=potential_file_name)
435 :
436 : ! Read the input section
437 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "sic")
438 : CALL section_vals_val_get(tmp_section, "SIC_METHOD", &
439 7366 : i_val=dft_control%sic_method_id)
440 : CALL section_vals_val_get(tmp_section, "ORBITAL_SET", &
441 7366 : i_val=dft_control%sic_list_id)
442 : CALL section_vals_val_get(tmp_section, "SIC_SCALING_A", &
443 7366 : r_val=dft_control%sic_scaling_a)
444 : CALL section_vals_val_get(tmp_section, "SIC_SCALING_B", &
445 7366 : r_val=dft_control%sic_scaling_b)
446 :
447 : ! Determine if this is a TDDFPT run
448 7366 : CALL section_vals_val_get(dft_section, "EXCITATIONS", i_val=excitations)
449 7366 : dft_control%do_tddfpt_calculation = (excitations == tddfpt_excitations)
450 7366 : IF (dft_control%do_tddfpt_calculation) THEN
451 12 : CALL tddfpt_control_create(dft_control%tddfpt_control)
452 : END IF
453 :
454 7366 : do_rtp = .FALSE.
455 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "REAL_TIME_PROPAGATION")
456 7366 : CALL section_vals_get(tmp_section, explicit=is_present)
457 7366 : IF (is_present) THEN
458 248 : CALL read_rtp_section(dft_control, tmp_section)
459 248 : do_rtp = .TRUE.
460 : END IF
461 :
462 : ! Read the input section
463 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "XAS")
464 7366 : CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_calculation)
465 7366 : IF (dft_control%do_xas_calculation) THEN
466 : ! Override with section parameter
467 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
468 42 : l_val=dft_control%do_xas_calculation)
469 : END IF
470 :
471 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "XAS_TDP")
472 7366 : CALL section_vals_get(tmp_section, explicit=dft_control%do_xas_tdp_calculation)
473 7366 : IF (dft_control%do_xas_tdp_calculation) THEN
474 : ! Override with section parameter
475 : CALL section_vals_val_get(tmp_section, "_SECTION_PARAMETERS_", &
476 50 : l_val=dft_control%do_xas_tdp_calculation)
477 : END IF
478 :
479 : ! Read the finite field input section
480 7366 : dft_control%apply_efield = .FALSE.
481 7366 : dft_control%apply_efield_field = .FALSE. !this is for RTP
482 7366 : dft_control%apply_vector_potential = .FALSE. !this is for RTP
483 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "EFIELD")
484 7366 : CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
485 7366 : IF (is_present) THEN
486 1056 : ALLOCATE (dft_control%efield_fields(nrep))
487 264 : CALL read_efield_sections(dft_control, tmp_section)
488 264 : IF (do_rtp) THEN
489 24 : IF (.NOT. dft_control%rtp_control%velocity_gauge) THEN
490 16 : dft_control%apply_efield_field = .TRUE.
491 : ELSE
492 8 : dft_control%apply_vector_potential = .TRUE.
493 : ! Use this input value of vector potential to (re)start RTP
494 32 : dft_control%rtp_control%vec_pot = dft_control%efield_fields(1)%efield%vec_pot_initial
495 : END IF
496 : ELSE
497 240 : dft_control%apply_efield = .TRUE.
498 240 : CPASSERT(nrep == 1)
499 : END IF
500 : END IF
501 :
502 : ! Read the finite field input section for periodic fields
503 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "PERIODIC_EFIELD")
504 7366 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_period_efield)
505 7366 : IF (dft_control%apply_period_efield) THEN
506 504 : ALLOCATE (dft_control%period_efield)
507 72 : CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pol)
508 504 : dft_control%period_efield%polarisation(1:3) = pol(1:3)
509 72 : CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pol)
510 504 : dft_control%period_efield%d_filter(1:3) = pol(1:3)
511 : CALL section_vals_val_get(tmp_section, "INTENSITY", &
512 72 : r_val=dft_control%period_efield%strength)
513 72 : dft_control%period_efield%displacement_field = .FALSE.
514 : CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", &
515 72 : l_val=dft_control%period_efield%displacement_field)
516 : ! periodic fields don't work with RTP
517 72 : CPASSERT(.NOT. do_rtp)
518 72 : IF (dft_control%period_efield%displacement_field) THEN
519 16 : CALL cite_reference(Stengel2009)
520 : ELSE
521 56 : CALL cite_reference(Souza2002)
522 56 : CALL cite_reference(Umari2002)
523 : END IF
524 : END IF
525 :
526 : ! Read the external potential input section
527 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_POTENTIAL")
528 7366 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_potential)
529 7366 : IF (dft_control%apply_external_potential) THEN
530 16 : CALL expot_control_create(dft_control%expot_control)
531 : CALL section_vals_val_get(tmp_section, "READ_FROM_CUBE", &
532 16 : l_val=dft_control%expot_control%read_from_cube)
533 : CALL section_vals_val_get(tmp_section, "STATIC", &
534 16 : l_val=dft_control%expot_control%static)
535 : CALL section_vals_val_get(tmp_section, "SCALING_FACTOR", &
536 16 : r_val=dft_control%expot_control%scaling_factor)
537 : ! External potential using Maxwell equation
538 16 : maxwell_section => section_vals_get_subs_vals(tmp_section, "MAXWELL")
539 16 : CALL section_vals_get(maxwell_section, explicit=is_present)
540 16 : IF (is_present) THEN
541 0 : dft_control%expot_control%maxwell_solver = .TRUE.
542 0 : CALL maxwell_control_create(dft_control%maxwell_control)
543 : ! read the input values from Maxwell section
544 : CALL section_vals_val_get(maxwell_section, "TEST_REAL", &
545 0 : r_val=dft_control%maxwell_control%real_test)
546 : CALL section_vals_val_get(maxwell_section, "TEST_INTEGER", &
547 0 : i_val=dft_control%maxwell_control%int_test)
548 : CALL section_vals_val_get(maxwell_section, "TEST_LOGICAL", &
549 0 : l_val=dft_control%maxwell_control%log_test)
550 : ELSE
551 16 : dft_control%expot_control%maxwell_solver = .FALSE.
552 : END IF
553 : END IF
554 :
555 : ! Read the SCCS input section if present
556 7366 : sccs_section => section_vals_get_subs_vals(dft_section, "SCCS")
557 7366 : CALL section_vals_get(sccs_section, explicit=is_present)
558 7366 : IF (is_present) THEN
559 : ! Check section parameter if SCCS is activated
560 : CALL section_vals_val_get(sccs_section, "_SECTION_PARAMETERS_", &
561 10 : l_val=dft_control%do_sccs)
562 10 : IF (dft_control%do_sccs) THEN
563 10 : ALLOCATE (dft_control%sccs_control)
564 : CALL section_vals_val_get(sccs_section, "RELATIVE_PERMITTIVITY", &
565 10 : r_val=dft_control%sccs_control%epsilon_solvent)
566 : CALL section_vals_val_get(sccs_section, "ALPHA", &
567 10 : r_val=dft_control%sccs_control%alpha_solvent)
568 : CALL section_vals_val_get(sccs_section, "BETA", &
569 10 : r_val=dft_control%sccs_control%beta_solvent)
570 : CALL section_vals_val_get(sccs_section, "DELTA_RHO", &
571 10 : r_val=dft_control%sccs_control%delta_rho)
572 : CALL section_vals_val_get(sccs_section, "DERIVATIVE_METHOD", &
573 10 : i_val=dft_control%sccs_control%derivative_method)
574 : CALL section_vals_val_get(sccs_section, "METHOD", &
575 10 : i_val=dft_control%sccs_control%method_id)
576 : CALL section_vals_val_get(sccs_section, "EPS_SCCS", &
577 10 : r_val=dft_control%sccs_control%eps_sccs)
578 : CALL section_vals_val_get(sccs_section, "EPS_SCF", &
579 10 : r_val=dft_control%sccs_control%eps_scf)
580 : CALL section_vals_val_get(sccs_section, "GAMMA", &
581 10 : r_val=dft_control%sccs_control%gamma_solvent)
582 : CALL section_vals_val_get(sccs_section, "MAX_ITER", &
583 10 : i_val=dft_control%sccs_control%max_iter)
584 : CALL section_vals_val_get(sccs_section, "MIXING", &
585 10 : r_val=dft_control%sccs_control%mixing)
586 18 : SELECT CASE (dft_control%sccs_control%method_id)
587 : CASE (sccs_andreussi)
588 8 : tmp_section => section_vals_get_subs_vals(sccs_section, "ANDREUSSI")
589 : CALL section_vals_val_get(tmp_section, "RHO_MAX", &
590 8 : r_val=dft_control%sccs_control%rho_max)
591 : CALL section_vals_val_get(tmp_section, "RHO_MIN", &
592 8 : r_val=dft_control%sccs_control%rho_min)
593 8 : IF (dft_control%sccs_control%rho_max < dft_control%sccs_control%rho_min) THEN
594 : CALL cp_abort(__LOCATION__, &
595 : "The SCCS parameter RHO_MAX is smaller than RHO_MIN. "// &
596 0 : "Please, check your input!")
597 : END IF
598 8 : CALL cite_reference(Andreussi2012)
599 : CASE (sccs_fattebert_gygi)
600 2 : tmp_section => section_vals_get_subs_vals(sccs_section, "FATTEBERT-GYGI")
601 : CALL section_vals_val_get(tmp_section, "BETA", &
602 2 : r_val=dft_control%sccs_control%beta)
603 2 : IF (dft_control%sccs_control%beta < 0.5_dp) THEN
604 : CALL cp_abort(__LOCATION__, &
605 : "A value smaller than 0.5 for the SCCS parameter beta "// &
606 0 : "causes numerical problems. Please, check your input!")
607 : END IF
608 : CALL section_vals_val_get(tmp_section, "RHO_ZERO", &
609 2 : r_val=dft_control%sccs_control%rho_zero)
610 2 : CALL cite_reference(Fattebert2002)
611 : CASE DEFAULT
612 10 : CPABORT("Invalid SCCS model specified. Please, check your input!")
613 : END SELECT
614 10 : CALL cite_reference(Yin2017)
615 : END IF
616 : END IF
617 :
618 : ! ZMP added input sections
619 : ! Read the external density input section
620 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_DENSITY")
621 7366 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_density)
622 :
623 : ! Read the external vxc input section
624 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "EXTERNAL_VXC")
625 7366 : CALL section_vals_get(tmp_section, explicit=dft_control%apply_external_vxc)
626 :
627 : ! SMEAGOL interface
628 7366 : tmp_section => section_vals_get_subs_vals(dft_section, "SMEAGOL")
629 7366 : CALL read_smeagol_control(dft_control%smeagol_control, tmp_section)
630 :
631 7366 : END SUBROUTINE read_dft_control
632 :
633 : ! **************************************************************************************************
634 : !> \brief ...
635 : !> \param qs_control ...
636 : !> \param dft_section ...
637 : ! **************************************************************************************************
638 7366 : SUBROUTINE read_mgrid_section(qs_control, dft_section)
639 :
640 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
641 : TYPE(section_vals_type), POINTER :: dft_section
642 :
643 : CHARACTER(len=*), PARAMETER :: routineN = 'read_mgrid_section'
644 :
645 : INTEGER :: handle, igrid_level, ngrid_level
646 : LOGICAL :: explicit, multigrid_set
647 : REAL(dp) :: cutoff
648 7366 : REAL(dp), DIMENSION(:), POINTER :: cutofflist
649 : TYPE(section_vals_type), POINTER :: mgrid_section
650 :
651 7366 : CALL timeset(routineN, handle)
652 :
653 7366 : NULLIFY (mgrid_section, cutofflist)
654 7366 : mgrid_section => section_vals_get_subs_vals(dft_section, "MGRID")
655 :
656 7366 : CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=ngrid_level)
657 7366 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set)
658 7366 : CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=cutoff)
659 7366 : CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", r_val=qs_control%progression_factor)
660 7366 : CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=qs_control%commensurate_mgrids)
661 7366 : CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=qs_control%realspace_mgrids)
662 7366 : CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=qs_control%relative_cutoff)
663 : CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
664 7366 : l_val=qs_control%skip_load_balance_distributed)
665 :
666 : ! For SE and DFTB possibly override with new defaults
667 7366 : IF (qs_control%semi_empirical .OR. qs_control%dftb .OR. qs_control%xtb) THEN
668 2160 : ngrid_level = 1
669 2160 : multigrid_set = .FALSE.
670 : ! Override default cutoff value unless user specified an explicit argument..
671 2160 : CALL section_vals_val_get(mgrid_section, "CUTOFF", explicit=explicit, r_val=cutoff)
672 2160 : IF (.NOT. explicit) cutoff = 1.0_dp
673 : END IF
674 :
675 22098 : ALLOCATE (qs_control%e_cutoff(ngrid_level))
676 7366 : qs_control%cutoff = cutoff
677 :
678 7366 : IF (multigrid_set) THEN
679 : ! Read the values from input
680 4 : IF (qs_control%commensurate_mgrids) THEN
681 0 : CPABORT("Do not specify cutoffs for the commensurate grids (NYI)")
682 : END IF
683 :
684 4 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=cutofflist)
685 4 : IF (ASSOCIATED(cutofflist)) THEN
686 4 : IF (SIZE(cutofflist, 1) /= ngrid_level) THEN
687 0 : CPABORT("Number of multi-grids requested and number of cutoff values do not match")
688 : END IF
689 20 : DO igrid_level = 1, ngrid_level
690 20 : qs_control%e_cutoff(igrid_level) = cutofflist(igrid_level)
691 : END DO
692 : END IF
693 : ! set cutoff to smallest value in multgrid available with >= cutoff
694 20 : DO igrid_level = ngrid_level, 1, -1
695 16 : IF (qs_control%cutoff <= qs_control%e_cutoff(igrid_level)) THEN
696 0 : qs_control%cutoff = qs_control%e_cutoff(igrid_level)
697 0 : EXIT
698 : END IF
699 : ! set largest grid value to cutoff
700 20 : IF (igrid_level == 1) THEN
701 4 : qs_control%cutoff = qs_control%e_cutoff(1)
702 : END IF
703 : END DO
704 : ELSE
705 7362 : IF (qs_control%commensurate_mgrids) qs_control%progression_factor = 4.0_dp
706 7362 : qs_control%e_cutoff(1) = qs_control%cutoff
707 22834 : DO igrid_level = 2, ngrid_level
708 : qs_control%e_cutoff(igrid_level) = qs_control%e_cutoff(igrid_level - 1)/ &
709 22834 : qs_control%progression_factor
710 : END DO
711 : END IF
712 : ! check that multigrids are ordered
713 22850 : DO igrid_level = 2, ngrid_level
714 22850 : IF (qs_control%e_cutoff(igrid_level) > qs_control%e_cutoff(igrid_level - 1)) THEN
715 0 : CPABORT("The cutoff values for the multi-grids are not ordered from large to small")
716 15484 : ELSE IF (qs_control%e_cutoff(igrid_level) == qs_control%e_cutoff(igrid_level - 1)) THEN
717 0 : CPABORT("The same cutoff value was specified for two multi-grids")
718 : END IF
719 : END DO
720 7366 : CALL timestop(handle)
721 14732 : END SUBROUTINE read_mgrid_section
722 :
723 : ! **************************************************************************************************
724 : !> \brief ...
725 : !> \param qs_control ...
726 : !> \param qs_section ...
727 : ! **************************************************************************************************
728 117856 : SUBROUTINE read_qs_section(qs_control, qs_section)
729 :
730 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
731 : TYPE(section_vals_type), POINTER :: qs_section
732 :
733 : CHARACTER(len=*), PARAMETER :: routineN = 'read_qs_section'
734 :
735 : CHARACTER(LEN=default_string_length) :: cval
736 : CHARACTER(LEN=default_string_length), &
737 7366 : DIMENSION(:), POINTER :: clist
738 : INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
739 : ngauss, ngp, nrep
740 7366 : INTEGER, DIMENSION(:), POINTER :: tmplist
741 : LOGICAL :: explicit, was_present
742 : REAL(dp) :: tmp, tmpsqrt, value
743 7366 : REAL(dp), POINTER :: scal(:)
744 : TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
745 : dftb_parameter, dftb_section, eeq_section, genpot_section, lri_optbas_section, &
746 : mull_section, nonbonded_section, s2_restraint_section, se_section, xtb_parameter, &
747 : xtb_section
748 :
749 7366 : CALL timeset(routineN, handle)
750 :
751 7366 : was_present = .FALSE.
752 7366 : NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
753 7366 : se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
754 7366 : cdft_control_section, genpot_section, eeq_section)
755 :
756 7366 : mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
757 7366 : ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
758 7366 : s2_restraint_section => section_vals_get_subs_vals(qs_section, "S2_RESTRAINT")
759 7366 : se_section => section_vals_get_subs_vals(qs_section, "SE")
760 7366 : dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
761 7366 : xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
762 7366 : dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
763 7366 : xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
764 7366 : eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
765 7366 : lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
766 7366 : cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
767 7366 : nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
768 7366 : genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
769 :
770 : ! Setup all defaults values and overwrite input parameters
771 : ! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
772 7366 : CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=value)
773 7366 : tmpsqrt = SQRT(value) ! a trick to work around a NAG 5.1 optimizer bug
774 :
775 : ! random choice ?
776 7366 : qs_control%eps_core_charge = value/100.0_dp
777 : ! correct if all Gaussians would have the same radius (overlap will be smaller than eps_pgf_orb**2).
778 : ! Can be significantly in error if not... requires fully new screening/pairlist procedures
779 7366 : qs_control%eps_pgf_orb = tmpsqrt
780 7366 : qs_control%eps_kg_orb = qs_control%eps_pgf_orb
781 : ! consistent since also a kind of overlap
782 7366 : qs_control%eps_ppnl = qs_control%eps_pgf_orb/100.0_dp
783 : ! accuracy is basically set by the overlap, this sets an empirical shift
784 7366 : qs_control%eps_ppl = 1.0E-2_dp
785 : !
786 7366 : qs_control%gapw_control%eps_cpc = value
787 : ! expexted error in the density
788 7366 : qs_control%eps_rho_gspace = value
789 7366 : qs_control%eps_rho_rspace = value
790 : ! error in the gradient, can be the sqrt of the error in the energy, ignored if map_consistent
791 7366 : qs_control%eps_gvg_rspace = tmpsqrt
792 : !
793 7366 : CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", n_rep_val=n_rep)
794 7366 : IF (n_rep /= 0) THEN
795 0 : CALL section_vals_val_get(qs_section, "EPS_CORE_CHARGE", r_val=qs_control%eps_core_charge)
796 : END IF
797 7366 : CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", n_rep_val=n_rep)
798 7366 : IF (n_rep /= 0) THEN
799 132 : CALL section_vals_val_get(qs_section, "EPS_GVG_RSPACE", r_val=qs_control%eps_gvg_rspace)
800 : END IF
801 7366 : CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
802 7366 : IF (n_rep /= 0) THEN
803 620 : CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=qs_control%eps_pgf_orb)
804 : END IF
805 7366 : CALL section_vals_val_get(qs_section, "EPS_KG_ORB", n_rep_val=n_rep)
806 7366 : IF (n_rep /= 0) THEN
807 62 : CALL section_vals_val_get(qs_section, "EPS_KG_ORB", r_val=tmp)
808 62 : qs_control%eps_kg_orb = SQRT(tmp)
809 : END IF
810 7366 : CALL section_vals_val_get(qs_section, "EPS_PPL", n_rep_val=n_rep)
811 7366 : IF (n_rep /= 0) THEN
812 7366 : CALL section_vals_val_get(qs_section, "EPS_PPL", r_val=qs_control%eps_ppl)
813 : END IF
814 7366 : CALL section_vals_val_get(qs_section, "EPS_PPNL", n_rep_val=n_rep)
815 7366 : IF (n_rep /= 0) THEN
816 0 : CALL section_vals_val_get(qs_section, "EPS_PPNL", r_val=qs_control%eps_ppnl)
817 : END IF
818 7366 : CALL section_vals_val_get(qs_section, "EPS_RHO", n_rep_val=n_rep)
819 7366 : IF (n_rep /= 0) THEN
820 30 : CALL section_vals_val_get(qs_section, "EPS_RHO", r_val=qs_control%eps_rho_gspace)
821 30 : qs_control%eps_rho_rspace = qs_control%eps_rho_gspace
822 : END IF
823 7366 : CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", n_rep_val=n_rep)
824 7366 : IF (n_rep /= 0) THEN
825 2 : CALL section_vals_val_get(qs_section, "EPS_RHO_RSPACE", r_val=qs_control%eps_rho_rspace)
826 : END IF
827 7366 : CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", n_rep_val=n_rep)
828 7366 : IF (n_rep /= 0) THEN
829 2 : CALL section_vals_val_get(qs_section, "EPS_RHO_GSPACE", r_val=qs_control%eps_rho_gspace)
830 : END IF
831 7366 : CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", n_rep_val=n_rep)
832 7366 : IF (n_rep /= 0) THEN
833 7366 : CALL section_vals_val_get(qs_section, "EPS_FILTER_MATRIX", r_val=qs_control%eps_filter_matrix)
834 : END IF
835 7366 : CALL section_vals_val_get(qs_section, "EPS_CPC", n_rep_val=n_rep)
836 7366 : IF (n_rep /= 0) THEN
837 0 : CALL section_vals_val_get(qs_section, "EPS_CPC", r_val=qs_control%gapw_control%eps_cpc)
838 : END IF
839 :
840 7366 : CALL section_vals_val_get(qs_section, "EPSFIT", r_val=qs_control%gapw_control%eps_fit)
841 7366 : CALL section_vals_val_get(qs_section, "EPSISO", r_val=qs_control%gapw_control%eps_iso)
842 7366 : CALL section_vals_val_get(qs_section, "EPSSVD", r_val=qs_control%gapw_control%eps_svd)
843 7366 : CALL section_vals_val_get(qs_section, "EPSRHO0", r_val=qs_control%gapw_control%eps_Vrho0)
844 7366 : CALL section_vals_val_get(qs_section, "ALPHA0_HARD", r_val=qs_control%gapw_control%alpha0_hard)
845 7366 : qs_control%gapw_control%lrho1_eq_lrho0 = .FALSE.
846 7366 : qs_control%gapw_control%alpha0_hard_from_input = .FALSE.
847 7366 : IF (qs_control%gapw_control%alpha0_hard /= 0.0_dp) qs_control%gapw_control%alpha0_hard_from_input = .TRUE.
848 7366 : CALL section_vals_val_get(qs_section, "FORCE_PAW", l_val=qs_control%gapw_control%force_paw)
849 7366 : CALL section_vals_val_get(qs_section, "MAX_RAD_LOCAL", r_val=qs_control%gapw_control%max_rad_local)
850 :
851 7366 : CALL section_vals_val_get(qs_section, "MIN_PAIR_LIST_RADIUS", r_val=qs_control%pairlist_radius)
852 :
853 7366 : CALL section_vals_val_get(qs_section, "LS_SCF", l_val=qs_control%do_ls_scf)
854 7366 : CALL section_vals_val_get(qs_section, "ALMO_SCF", l_val=qs_control%do_almo_scf)
855 7366 : CALL section_vals_val_get(qs_section, "KG_METHOD", l_val=qs_control%do_kg)
856 :
857 : ! Logicals
858 7366 : CALL section_vals_val_get(qs_section, "REF_EMBED_SUBSYS", l_val=qs_control%ref_embed_subsys)
859 7366 : CALL section_vals_val_get(qs_section, "CLUSTER_EMBED_SUBSYS", l_val=qs_control%cluster_embed_subsys)
860 7366 : CALL section_vals_val_get(qs_section, "HIGH_LEVEL_EMBED_SUBSYS", l_val=qs_control%high_level_embed_subsys)
861 7366 : CALL section_vals_val_get(qs_section, "DFET_EMBEDDED", l_val=qs_control%dfet_embedded)
862 7366 : CALL section_vals_val_get(qs_section, "DMFET_EMBEDDED", l_val=qs_control%dmfet_embedded)
863 :
864 : ! Integers gapw
865 7366 : CALL section_vals_val_get(qs_section, "LMAXN1", i_val=qs_control%gapw_control%lmax_sphere)
866 7366 : CALL section_vals_val_get(qs_section, "LMAXN0", i_val=qs_control%gapw_control%lmax_rho0)
867 7366 : CALL section_vals_val_get(qs_section, "LADDN0", i_val=qs_control%gapw_control%ladd_rho0)
868 7366 : CALL section_vals_val_get(qs_section, "QUADRATURE", i_val=qs_control%gapw_control%quadrature)
869 : ! GAPW 1c basis
870 7366 : CALL section_vals_val_get(qs_section, "GAPW_1C_BASIS", i_val=qs_control%gapw_control%basis_1c)
871 7366 : IF (qs_control%gapw_control%basis_1c /= gapw_1c_orb) THEN
872 18 : qs_control%gapw_control%eps_svd = MAX(qs_control%gapw_control%eps_svd, 1.E-12_dp)
873 : END IF
874 :
875 : ! Integers grids
876 7366 : CALL section_vals_val_get(qs_section, "PW_GRID", i_val=itmp)
877 0 : SELECT CASE (itmp)
878 : CASE (do_pwgrid_spherical)
879 0 : qs_control%pw_grid_opt%spherical = .TRUE.
880 0 : qs_control%pw_grid_opt%fullspace = .FALSE.
881 : CASE (do_pwgrid_ns_fullspace)
882 7366 : qs_control%pw_grid_opt%spherical = .FALSE.
883 7366 : qs_control%pw_grid_opt%fullspace = .TRUE.
884 : CASE (do_pwgrid_ns_halfspace)
885 0 : qs_control%pw_grid_opt%spherical = .FALSE.
886 7366 : qs_control%pw_grid_opt%fullspace = .FALSE.
887 : END SELECT
888 :
889 : ! Method for PPL calculation
890 7366 : CALL section_vals_val_get(qs_section, "CORE_PPL", i_val=itmp)
891 7366 : qs_control%do_ppl_method = itmp
892 :
893 7366 : CALL section_vals_val_get(qs_section, "PW_GRID_LAYOUT", i_vals=tmplist)
894 22098 : qs_control%pw_grid_opt%distribution_layout = tmplist
895 7366 : CALL section_vals_val_get(qs_section, "PW_GRID_BLOCKED", i_val=qs_control%pw_grid_opt%blocked)
896 :
897 : !Integers extrapolation
898 7366 : CALL section_vals_val_get(qs_section, "EXTRAPOLATION", i_val=qs_control%wf_interpolation_method_nr)
899 7366 : CALL section_vals_val_get(qs_section, "EXTRAPOLATION_ORDER", i_val=qs_control%wf_extrapolation_order)
900 :
901 : !Method
902 7366 : CALL section_vals_val_get(qs_section, "METHOD", i_val=qs_control%method_id)
903 7366 : qs_control%gapw = .FALSE.
904 7366 : qs_control%gapw_xc = .FALSE.
905 7366 : qs_control%gpw = .FALSE.
906 7366 : qs_control%pao = .FALSE.
907 7366 : qs_control%dftb = .FALSE.
908 7366 : qs_control%xtb = .FALSE.
909 7366 : qs_control%semi_empirical = .FALSE.
910 7366 : qs_control%ofgpw = .FALSE.
911 7366 : qs_control%lrigpw = .FALSE.
912 7366 : qs_control%rigpw = .FALSE.
913 8182 : SELECT CASE (qs_control%method_id)
914 : CASE (do_method_gapw)
915 816 : CALL cite_reference(Lippert1999)
916 816 : CALL cite_reference(Krack2000)
917 816 : qs_control%gapw = .TRUE.
918 : CASE (do_method_gapw_xc)
919 106 : qs_control%gapw_xc = .TRUE.
920 : CASE (do_method_gpw)
921 4244 : CALL cite_reference(Lippert1997)
922 4244 : CALL cite_reference(VandeVondele2005a)
923 4244 : qs_control%gpw = .TRUE.
924 : CASE (do_method_ofgpw)
925 0 : qs_control%ofgpw = .TRUE.
926 : CASE (do_method_lrigpw)
927 40 : qs_control%lrigpw = .TRUE.
928 : CASE (do_method_rigpw)
929 0 : qs_control%rigpw = .TRUE.
930 : CASE (do_method_dftb)
931 222 : qs_control%dftb = .TRUE.
932 222 : CALL cite_reference(Porezag1995)
933 222 : CALL cite_reference(Seifert1996)
934 : CASE (do_method_xtb)
935 940 : qs_control%xtb = .TRUE.
936 940 : CALL cite_reference(Grimme2017)
937 940 : CALL cite_reference(Pracht2019)
938 : CASE (do_method_mndo)
939 52 : CALL cite_reference(Dewar1977)
940 52 : qs_control%semi_empirical = .TRUE.
941 : CASE (do_method_am1)
942 112 : CALL cite_reference(Dewar1985)
943 112 : qs_control%semi_empirical = .TRUE.
944 : CASE (do_method_pm3)
945 46 : CALL cite_reference(Stewart1989)
946 46 : qs_control%semi_empirical = .TRUE.
947 : CASE (do_method_pnnl)
948 14 : CALL cite_reference(Schenter2008)
949 14 : qs_control%semi_empirical = .TRUE.
950 : CASE (do_method_pm6)
951 754 : CALL cite_reference(Stewart2007)
952 754 : qs_control%semi_empirical = .TRUE.
953 : CASE (do_method_pm6fm)
954 0 : CALL cite_reference(VanVoorhis2015)
955 0 : qs_control%semi_empirical = .TRUE.
956 : CASE (do_method_pdg)
957 2 : CALL cite_reference(Repasky2002)
958 2 : qs_control%semi_empirical = .TRUE.
959 : CASE (do_method_rm1)
960 2 : CALL cite_reference(Rocha2006)
961 2 : qs_control%semi_empirical = .TRUE.
962 : CASE (do_method_mndod)
963 16 : CALL cite_reference(Dewar1977)
964 16 : CALL cite_reference(Thiel1992)
965 7382 : qs_control%semi_empirical = .TRUE.
966 : END SELECT
967 :
968 7366 : CALL section_vals_get(mull_section, explicit=qs_control%mulliken_restraint)
969 :
970 7366 : IF (qs_control%mulliken_restraint) THEN
971 2 : CALL section_vals_val_get(mull_section, "STRENGTH", r_val=qs_control%mulliken_restraint_control%strength)
972 2 : CALL section_vals_val_get(mull_section, "TARGET", r_val=qs_control%mulliken_restraint_control%target)
973 2 : CALL section_vals_val_get(mull_section, "ATOMS", n_rep_val=n_rep)
974 2 : jj = 0
975 4 : DO k = 1, n_rep
976 2 : CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
977 4 : jj = jj + SIZE(tmplist)
978 : END DO
979 2 : qs_control%mulliken_restraint_control%natoms = jj
980 2 : IF (qs_control%mulliken_restraint_control%natoms < 1) &
981 0 : CPABORT("Need at least 1 atom to use mulliken constraints")
982 6 : ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms))
983 2 : jj = 0
984 6 : DO k = 1, n_rep
985 2 : CALL section_vals_val_get(mull_section, "ATOMS", i_rep_val=k, i_vals=tmplist)
986 6 : DO j = 1, SIZE(tmplist)
987 2 : jj = jj + 1
988 4 : qs_control%mulliken_restraint_control%atoms(jj) = tmplist(j)
989 : END DO
990 : END DO
991 : END IF
992 7366 : CALL section_vals_get(ddapc_restraint_section, n_repetition=nrep, explicit=qs_control%ddapc_restraint)
993 7366 : IF (qs_control%ddapc_restraint) THEN
994 60 : ALLOCATE (qs_control%ddapc_restraint_control(nrep))
995 14 : CALL read_ddapc_section(qs_control, qs_section=qs_section)
996 14 : qs_control%ddapc_restraint_is_spin = .FALSE.
997 14 : qs_control%ddapc_explicit_potential = .FALSE.
998 : END IF
999 :
1000 7366 : CALL section_vals_get(s2_restraint_section, explicit=qs_control%s2_restraint)
1001 7366 : IF (qs_control%s2_restraint) THEN
1002 : CALL section_vals_val_get(s2_restraint_section, "STRENGTH", &
1003 0 : r_val=qs_control%s2_restraint_control%strength)
1004 : CALL section_vals_val_get(s2_restraint_section, "TARGET", &
1005 0 : r_val=qs_control%s2_restraint_control%target)
1006 : CALL section_vals_val_get(s2_restraint_section, "FUNCTIONAL_FORM", &
1007 0 : i_val=qs_control%s2_restraint_control%functional_form)
1008 : END IF
1009 :
1010 7366 : CALL section_vals_get(cdft_control_section, explicit=qs_control%cdft)
1011 7366 : IF (qs_control%cdft) THEN
1012 264 : CALL read_cdft_control_section(qs_control, cdft_control_section)
1013 : END IF
1014 :
1015 : ! Semi-empirical code
1016 7366 : IF (qs_control%semi_empirical) THEN
1017 : CALL section_vals_val_get(se_section, "ORTHOGONAL_BASIS", &
1018 998 : l_val=qs_control%se_control%orthogonal_basis)
1019 : CALL section_vals_val_get(se_section, "DELTA", &
1020 998 : r_val=qs_control%se_control%delta)
1021 : CALL section_vals_val_get(se_section, "ANALYTICAL_GRADIENTS", &
1022 998 : l_val=qs_control%se_control%analytical_gradients)
1023 : CALL section_vals_val_get(se_section, "FORCE_KDSO-D_EXCHANGE", &
1024 998 : l_val=qs_control%se_control%force_kdsod_EX)
1025 : ! Integral Screening
1026 : CALL section_vals_val_get(se_section, "INTEGRAL_SCREENING", &
1027 998 : i_val=qs_control%se_control%integral_screening)
1028 998 : IF (qs_control%method_id == do_method_pnnl) THEN
1029 14 : IF (qs_control%se_control%integral_screening /= do_se_IS_slater) &
1030 : CALL cp_warn(__LOCATION__, &
1031 : "PNNL semi-empirical parameterization supports only the Slater type "// &
1032 0 : "integral scheme. Revert to Slater and continue the calculation.")
1033 14 : qs_control%se_control%integral_screening = do_se_IS_slater
1034 : END IF
1035 : ! Global Arrays variable
1036 : CALL section_vals_val_get(se_section, "GA%NCELLS", &
1037 998 : i_val=qs_control%se_control%ga_ncells)
1038 : ! Long-Range correction
1039 : CALL section_vals_val_get(se_section, "LR_CORRECTION%CUTOFF", &
1040 998 : r_val=qs_control%se_control%cutoff_lrc)
1041 998 : qs_control%se_control%taper_lrc = qs_control%se_control%cutoff_lrc
1042 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1043 998 : explicit=explicit)
1044 998 : IF (explicit) THEN
1045 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_TAPER", &
1046 0 : r_val=qs_control%se_control%taper_lrc)
1047 : END IF
1048 : CALL section_vals_val_get(se_section, "LR_CORRECTION%RC_RANGE", &
1049 998 : r_val=qs_control%se_control%range_lrc)
1050 : ! Coulomb
1051 : CALL section_vals_val_get(se_section, "COULOMB%CUTOFF", &
1052 998 : r_val=qs_control%se_control%cutoff_cou)
1053 998 : qs_control%se_control%taper_cou = qs_control%se_control%cutoff_cou
1054 : CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1055 998 : explicit=explicit)
1056 998 : IF (explicit) THEN
1057 : CALL section_vals_val_get(se_section, "COULOMB%RC_TAPER", &
1058 0 : r_val=qs_control%se_control%taper_cou)
1059 : END IF
1060 : CALL section_vals_val_get(se_section, "COULOMB%RC_RANGE", &
1061 998 : r_val=qs_control%se_control%range_cou)
1062 : ! Exchange
1063 : CALL section_vals_val_get(se_section, "EXCHANGE%CUTOFF", &
1064 998 : r_val=qs_control%se_control%cutoff_exc)
1065 998 : qs_control%se_control%taper_exc = qs_control%se_control%cutoff_exc
1066 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1067 998 : explicit=explicit)
1068 998 : IF (explicit) THEN
1069 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_TAPER", &
1070 38 : r_val=qs_control%se_control%taper_exc)
1071 : END IF
1072 : CALL section_vals_val_get(se_section, "EXCHANGE%RC_RANGE", &
1073 998 : r_val=qs_control%se_control%range_exc)
1074 : ! Screening (only if the integral scheme is of dumped type)
1075 998 : IF (qs_control%se_control%integral_screening == do_se_IS_kdso_d) THEN
1076 : CALL section_vals_val_get(se_section, "SCREENING%RC_TAPER", &
1077 14 : r_val=qs_control%se_control%taper_scr)
1078 : CALL section_vals_val_get(se_section, "SCREENING%RC_RANGE", &
1079 14 : r_val=qs_control%se_control%range_scr)
1080 : END IF
1081 : ! Periodic Type Calculation
1082 : CALL section_vals_val_get(se_section, "PERIODIC", &
1083 998 : i_val=qs_control%se_control%periodic_type)
1084 1964 : SELECT CASE (qs_control%se_control%periodic_type)
1085 : CASE (do_se_lr_none)
1086 966 : qs_control%se_control%do_ewald = .FALSE.
1087 966 : qs_control%se_control%do_ewald_r3 = .FALSE.
1088 966 : qs_control%se_control%do_ewald_gks = .FALSE.
1089 : CASE (do_se_lr_ewald)
1090 30 : qs_control%se_control%do_ewald = .TRUE.
1091 30 : qs_control%se_control%do_ewald_r3 = .FALSE.
1092 30 : qs_control%se_control%do_ewald_gks = .FALSE.
1093 : CASE (do_se_lr_ewald_gks)
1094 2 : qs_control%se_control%do_ewald = .FALSE.
1095 2 : qs_control%se_control%do_ewald_r3 = .FALSE.
1096 2 : qs_control%se_control%do_ewald_gks = .TRUE.
1097 2 : IF (qs_control%method_id /= do_method_pnnl) &
1098 : CALL cp_abort(__LOCATION__, &
1099 : "A periodic semi-empirical calculation was requested with a long-range "// &
1100 : "summation on the single integral evaluation. This scheme is supported "// &
1101 0 : "only by the PNNL parameterization.")
1102 : CASE (do_se_lr_ewald_r3)
1103 0 : qs_control%se_control%do_ewald = .TRUE.
1104 0 : qs_control%se_control%do_ewald_r3 = .TRUE.
1105 0 : qs_control%se_control%do_ewald_gks = .FALSE.
1106 0 : IF (qs_control%se_control%integral_screening /= do_se_IS_kdso) &
1107 : CALL cp_abort(__LOCATION__, &
1108 : "A periodic semi-empirical calculation was requested with a long-range "// &
1109 : "summation for the slowly convergent part 1/R^3, which is not congruent "// &
1110 : "with the integral screening chosen. The only integral screening supported "// &
1111 998 : "by this periodic type calculation is the standard Klopman-Dewar-Sabelli-Ohno.")
1112 : END SELECT
1113 :
1114 : ! dispersion pair potentials
1115 : CALL section_vals_val_get(se_section, "DISPERSION", &
1116 998 : l_val=qs_control%se_control%dispersion)
1117 : CALL section_vals_val_get(se_section, "DISPERSION_RADIUS", &
1118 998 : r_val=qs_control%se_control%rcdisp)
1119 : CALL section_vals_val_get(se_section, "COORDINATION_CUTOFF", &
1120 998 : r_val=qs_control%se_control%epscn)
1121 998 : CALL section_vals_val_get(se_section, "D3_SCALING", r_vals=scal)
1122 998 : qs_control%se_control%sd3(1) = scal(1)
1123 998 : qs_control%se_control%sd3(2) = scal(2)
1124 998 : qs_control%se_control%sd3(3) = scal(3)
1125 : CALL section_vals_val_get(se_section, "DISPERSION_PARAMETER_FILE", &
1126 998 : c_val=qs_control%se_control%dispersion_parameter_file)
1127 :
1128 : ! Stop the execution for non-implemented features
1129 998 : IF (qs_control%se_control%periodic_type == do_se_lr_ewald_r3) THEN
1130 0 : CPABORT("EWALD_R3 not implemented yet!")
1131 : END IF
1132 :
1133 : IF (qs_control%method_id == do_method_mndo .OR. &
1134 : qs_control%method_id == do_method_am1 .OR. &
1135 : qs_control%method_id == do_method_mndod .OR. &
1136 : qs_control%method_id == do_method_pdg .OR. &
1137 : qs_control%method_id == do_method_pm3 .OR. &
1138 : qs_control%method_id == do_method_pm6 .OR. &
1139 : qs_control%method_id == do_method_pm6fm .OR. &
1140 998 : qs_control%method_id == do_method_pnnl .OR. &
1141 : qs_control%method_id == do_method_rm1) THEN
1142 998 : qs_control%se_control%orthogonal_basis = .TRUE.
1143 : END IF
1144 : END IF
1145 :
1146 : ! DFTB code
1147 7366 : IF (qs_control%dftb) THEN
1148 : CALL section_vals_val_get(dftb_section, "ORTHOGONAL_BASIS", &
1149 222 : l_val=qs_control%dftb_control%orthogonal_basis)
1150 : CALL section_vals_val_get(dftb_section, "SELF_CONSISTENT", &
1151 222 : l_val=qs_control%dftb_control%self_consistent)
1152 : CALL section_vals_val_get(dftb_section, "DISPERSION", &
1153 222 : l_val=qs_control%dftb_control%dispersion)
1154 : CALL section_vals_val_get(dftb_section, "DIAGONAL_DFTB3", &
1155 222 : l_val=qs_control%dftb_control%dftb3_diagonal)
1156 : CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
1157 222 : l_val=qs_control%dftb_control%hb_sr_damp)
1158 : CALL section_vals_val_get(dftb_section, "EPS_DISP", &
1159 222 : r_val=qs_control%dftb_control%eps_disp)
1160 222 : CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
1161 222 : IF (explicit) THEN
1162 : CALL section_vals_val_get(dftb_section, "DO_EWALD", &
1163 166 : l_val=qs_control%dftb_control%do_ewald)
1164 : ELSE
1165 56 : qs_control%dftb_control%do_ewald = (qs_control%periodicity /= 0)
1166 : END IF
1167 : CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_PATH", &
1168 222 : c_val=qs_control%dftb_control%sk_file_path)
1169 : CALL section_vals_val_get(dftb_parameter, "PARAM_FILE_NAME", &
1170 222 : c_val=qs_control%dftb_control%sk_file_list)
1171 : CALL section_vals_val_get(dftb_parameter, "HB_SR_PARAM", &
1172 222 : r_val=qs_control%dftb_control%hb_sr_para)
1173 222 : CALL section_vals_val_get(dftb_parameter, "SK_FILE", n_rep_val=n_var)
1174 470 : ALLOCATE (qs_control%dftb_control%sk_pair_list(3, n_var))
1175 284 : DO k = 1, n_var
1176 : CALL section_vals_val_get(dftb_parameter, "SK_FILE", i_rep_val=k, &
1177 62 : c_vals=clist)
1178 470 : qs_control%dftb_control%sk_pair_list(1:3, k) = clist(1:3)
1179 : END DO
1180 : ! Dispersion type
1181 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_TYPE", &
1182 222 : i_val=qs_control%dftb_control%dispersion_type)
1183 : CALL section_vals_val_get(dftb_parameter, "UFF_FORCE_FIELD", &
1184 222 : c_val=qs_control%dftb_control%uff_force_field)
1185 : ! D3 Dispersion
1186 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_RADIUS", &
1187 222 : r_val=qs_control%dftb_control%rcdisp)
1188 : CALL section_vals_val_get(dftb_parameter, "COORDINATION_CUTOFF", &
1189 222 : r_val=qs_control%dftb_control%epscn)
1190 : CALL section_vals_val_get(dftb_parameter, "D2_EXP_PRE", &
1191 222 : r_val=qs_control%dftb_control%exp_pre)
1192 : CALL section_vals_val_get(dftb_parameter, "D2_SCALING", &
1193 222 : r_val=qs_control%dftb_control%scaling)
1194 222 : CALL section_vals_val_get(dftb_parameter, "D3_SCALING", r_vals=scal)
1195 222 : qs_control%dftb_control%sd3(1) = scal(1)
1196 222 : qs_control%dftb_control%sd3(2) = scal(2)
1197 222 : qs_control%dftb_control%sd3(3) = scal(3)
1198 222 : CALL section_vals_val_get(dftb_parameter, "D3BJ_SCALING", r_vals=scal)
1199 222 : qs_control%dftb_control%sd3bj(1) = scal(1)
1200 222 : qs_control%dftb_control%sd3bj(2) = scal(2)
1201 222 : qs_control%dftb_control%sd3bj(3) = scal(3)
1202 222 : qs_control%dftb_control%sd3bj(4) = scal(4)
1203 : CALL section_vals_val_get(dftb_parameter, "DISPERSION_PARAMETER_FILE", &
1204 222 : c_val=qs_control%dftb_control%dispersion_parameter_file)
1205 :
1206 222 : IF (qs_control%dftb_control%dispersion) CALL cite_reference(Zhechkov2005)
1207 222 : IF (qs_control%dftb_control%self_consistent) CALL cite_reference(Elstner1998)
1208 666 : IF (qs_control%dftb_control%hb_sr_damp) CALL cite_reference(Hu2007)
1209 : END IF
1210 :
1211 : ! xTB code
1212 7366 : IF (qs_control%xtb) THEN
1213 940 : CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
1214 940 : CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
1215 940 : IF (explicit) THEN
1216 : CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1217 756 : l_val=qs_control%xtb_control%do_ewald)
1218 : ELSE
1219 184 : qs_control%xtb_control%do_ewald = (qs_control%periodicity /= 0)
1220 : END IF
1221 : ! vdW
1222 940 : CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", explicit=explicit)
1223 940 : IF (explicit) THEN
1224 660 : CALL section_vals_val_get(xtb_section, "VDW_POTENTIAL", c_val=cval)
1225 660 : CALL uppercase(cval)
1226 0 : SELECT CASE (cval)
1227 : CASE ("NONE")
1228 0 : qs_control%xtb_control%vdw_type = xtb_vdw_type_none
1229 : CASE ("DFTD3")
1230 36 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1231 : CASE ("DFTD4")
1232 624 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1233 : CASE DEFAULT
1234 660 : CPABORT("vdW type")
1235 : END SELECT
1236 : ELSE
1237 296 : SELECT CASE (qs_control%xtb_control%gfn_type)
1238 : CASE (0)
1239 16 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1240 : CASE (1)
1241 264 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d3
1242 : CASE (2)
1243 0 : qs_control%xtb_control%vdw_type = xtb_vdw_type_d4
1244 0 : CPABORT("gfn2-xtb tbd")
1245 : CASE DEFAULT
1246 280 : CPABORT("GFN type")
1247 : END SELECT
1248 : END IF
1249 : !
1250 940 : CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1251 940 : qs_control%xtb_control%sto_ng = ngauss
1252 940 : CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1253 940 : qs_control%xtb_control%h_sto_ng = ngauss
1254 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_PATH", &
1255 940 : c_val=qs_control%xtb_control%parameter_file_path)
1256 940 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", explicit=explicit)
1257 940 : IF (explicit) THEN
1258 : CALL section_vals_val_get(xtb_parameter, "PARAM_FILE_NAME", &
1259 0 : c_val=qs_control%xtb_control%parameter_file_name)
1260 : ELSE
1261 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1262 : CASE (0)
1263 674 : qs_control%xtb_control%parameter_file_name = "xTB0_parameters"
1264 : CASE (1)
1265 266 : qs_control%xtb_control%parameter_file_name = "xTB1_parameters"
1266 : CASE (2)
1267 0 : CPABORT("gfn2-xtb tbd")
1268 : CASE DEFAULT
1269 940 : CPABORT("GFN type")
1270 : END SELECT
1271 : END IF
1272 : ! D3 Dispersion
1273 : CALL section_vals_val_get(xtb_parameter, "DISPERSION_RADIUS", &
1274 940 : r_val=qs_control%xtb_control%rcdisp)
1275 : CALL section_vals_val_get(xtb_parameter, "COORDINATION_CUTOFF", &
1276 940 : r_val=qs_control%xtb_control%epscn)
1277 940 : CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", explicit=explicit)
1278 940 : IF (explicit) THEN
1279 0 : CALL section_vals_val_get(xtb_parameter, "D3BJ_SCALING", r_vals=scal)
1280 0 : qs_control%xtb_control%s6 = scal(1)
1281 0 : qs_control%xtb_control%s8 = scal(2)
1282 : ELSE
1283 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1284 : CASE (0)
1285 674 : qs_control%xtb_control%s6 = 1.00_dp
1286 674 : qs_control%xtb_control%s8 = 2.85_dp
1287 : CASE (1)
1288 266 : qs_control%xtb_control%s6 = 1.00_dp
1289 266 : qs_control%xtb_control%s8 = 2.40_dp
1290 : CASE (2)
1291 0 : CPABORT("gfn2-xtb tbd")
1292 : CASE DEFAULT
1293 940 : CPABORT("GFN type")
1294 : END SELECT
1295 : END IF
1296 940 : CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", explicit=explicit)
1297 940 : IF (explicit) THEN
1298 0 : CALL section_vals_val_get(xtb_parameter, "D3BJ_PARAM", r_vals=scal)
1299 0 : qs_control%xtb_control%a1 = scal(1)
1300 0 : qs_control%xtb_control%a2 = scal(2)
1301 : ELSE
1302 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1303 : CASE (0)
1304 674 : qs_control%xtb_control%a1 = 0.80_dp
1305 674 : qs_control%xtb_control%a2 = 4.60_dp
1306 : CASE (1)
1307 266 : qs_control%xtb_control%a1 = 0.63_dp
1308 266 : qs_control%xtb_control%a2 = 5.00_dp
1309 : CASE (2)
1310 0 : CPABORT("gfn2-xtb tbd")
1311 : CASE DEFAULT
1312 940 : CPABORT("GFN type")
1313 : END SELECT
1314 : END IF
1315 : CALL section_vals_val_get(xtb_parameter, "DISPERSION_PARAMETER_FILE", &
1316 940 : c_val=qs_control%xtb_control%dispersion_parameter_file)
1317 : ! global parameters
1318 940 : CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", explicit=explicit)
1319 940 : IF (explicit) THEN
1320 0 : CALL section_vals_val_get(xtb_parameter, "HUCKEL_CONSTANTS", r_vals=scal)
1321 0 : qs_control%xtb_control%ks = scal(1)
1322 0 : qs_control%xtb_control%kp = scal(2)
1323 0 : qs_control%xtb_control%kd = scal(3)
1324 0 : qs_control%xtb_control%ksp = scal(4)
1325 0 : qs_control%xtb_control%k2sh = scal(5)
1326 0 : IF (qs_control%xtb_control%gfn_type == 0) THEN
1327 : ! enforce ksp for gfn0
1328 0 : qs_control%xtb_control%ksp = 0.5_dp*(scal(1) + scal(2))
1329 : END IF
1330 : ELSE
1331 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1332 : CASE (0)
1333 674 : qs_control%xtb_control%ks = 2.00_dp
1334 674 : qs_control%xtb_control%kp = 2.4868_dp
1335 674 : qs_control%xtb_control%kd = 2.27_dp
1336 674 : qs_control%xtb_control%ksp = 2.2434_dp
1337 674 : qs_control%xtb_control%k2sh = 1.1241_dp
1338 : CASE (1)
1339 266 : qs_control%xtb_control%ks = 1.85_dp
1340 266 : qs_control%xtb_control%kp = 2.25_dp
1341 266 : qs_control%xtb_control%kd = 2.00_dp
1342 266 : qs_control%xtb_control%ksp = 2.08_dp
1343 266 : qs_control%xtb_control%k2sh = 2.85_dp
1344 : CASE (2)
1345 0 : CPABORT("gfn2-xtb tbd")
1346 : CASE DEFAULT
1347 940 : CPABORT("GFN type")
1348 : END SELECT
1349 : END IF
1350 940 : CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", explicit=explicit)
1351 940 : IF (explicit) THEN
1352 0 : CALL section_vals_val_get(xtb_parameter, "COULOMB_CONSTANTS", r_vals=scal)
1353 0 : qs_control%xtb_control%kg = scal(1)
1354 0 : qs_control%xtb_control%kf = scal(2)
1355 : ELSE
1356 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1357 : CASE (0)
1358 674 : qs_control%xtb_control%kg = 2.00_dp
1359 674 : qs_control%xtb_control%kf = 1.50_dp
1360 : CASE (1)
1361 266 : qs_control%xtb_control%kg = 2.00_dp
1362 266 : qs_control%xtb_control%kf = 1.50_dp
1363 : CASE (2)
1364 0 : CPABORT("gfn2-xtb tbd")
1365 : CASE DEFAULT
1366 940 : CPABORT("GFN type")
1367 : END SELECT
1368 : END IF
1369 940 : CALL section_vals_val_get(xtb_parameter, "CN_CONSTANTS", r_vals=scal)
1370 940 : qs_control%xtb_control%kcns = scal(1)
1371 940 : qs_control%xtb_control%kcnp = scal(2)
1372 940 : qs_control%xtb_control%kcnd = scal(3)
1373 : !
1374 940 : CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", explicit=explicit)
1375 940 : IF (explicit) THEN
1376 0 : CALL section_vals_val_get(xtb_parameter, "EN_CONSTANTS", r_vals=scal)
1377 0 : SELECT CASE (qs_control%xtb_control%gfn_type)
1378 : CASE (0)
1379 0 : qs_control%xtb_control%ksen = scal(1)
1380 0 : qs_control%xtb_control%kpen = scal(2)
1381 0 : qs_control%xtb_control%kden = scal(3)
1382 : CASE (1)
1383 0 : qs_control%xtb_control%ken = scal(1)
1384 : CASE (2)
1385 0 : CPABORT("gfn2-xtb tbd")
1386 : CASE DEFAULT
1387 0 : CPABORT("GFN type")
1388 : END SELECT
1389 : ELSE
1390 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1391 : CASE (0)
1392 674 : qs_control%xtb_control%ksen = 0.006_dp
1393 674 : qs_control%xtb_control%kpen = -0.001_dp
1394 674 : qs_control%xtb_control%kden = -0.002_dp
1395 : CASE (1)
1396 266 : qs_control%xtb_control%ken = -0.007_dp
1397 : CASE (2)
1398 0 : CPABORT("gfn2-xtb tbd")
1399 : CASE DEFAULT
1400 940 : CPABORT("GFN type")
1401 : END SELECT
1402 : END IF
1403 : ! ben
1404 940 : CALL section_vals_val_get(xtb_parameter, "BEN_CONSTANT", r_vals=scal)
1405 940 : qs_control%xtb_control%ben = scal(1)
1406 : ! enscale (hidden parameter in repulsion
1407 940 : CALL section_vals_val_get(xtb_parameter, "ENSCALE", explicit=explicit)
1408 940 : IF (explicit) THEN
1409 : CALL section_vals_val_get(xtb_parameter, "ENSCALE", &
1410 0 : r_val=qs_control%xtb_control%enscale)
1411 : ELSE
1412 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1413 : CASE (0)
1414 674 : qs_control%xtb_control%enscale = -0.09_dp
1415 : CASE (1)
1416 266 : qs_control%xtb_control%enscale = 0._dp
1417 : CASE (2)
1418 0 : CPABORT("gfn2-xtb tbd")
1419 : CASE DEFAULT
1420 940 : CPABORT("GFN type")
1421 : END SELECT
1422 : END IF
1423 : ! XB
1424 : CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1425 940 : l_val=qs_control%xtb_control%xb_interaction)
1426 940 : CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
1427 940 : qs_control%xtb_control%kxr = scal(1)
1428 940 : qs_control%xtb_control%kx2 = scal(2)
1429 : ! NONBONDED interactions
1430 : CALL section_vals_val_get(xtb_section, "DO_NONBONDED", &
1431 940 : l_val=qs_control%xtb_control%do_nonbonded)
1432 940 : CALL section_vals_get(nonbonded_section, explicit=explicit)
1433 940 : IF (explicit .AND. qs_control%xtb_control%do_nonbonded) THEN
1434 6 : CALL section_vals_get(genpot_section, explicit=explicit, n_repetition=ngp)
1435 6 : IF (explicit) THEN
1436 6 : CALL pair_potential_reallocate(qs_control%xtb_control%nonbonded, 1, ngp, gp=.TRUE.)
1437 6 : CALL read_gp_section(qs_control%xtb_control%nonbonded, genpot_section, 0)
1438 : END IF
1439 : END IF !nonbonded
1440 : CALL section_vals_val_get(xtb_section, "EPS_PAIRPOTENTIAL", &
1441 940 : r_val=qs_control%xtb_control%eps_pair)
1442 : ! SR Coulomb
1443 940 : CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_CUT", r_vals=scal)
1444 940 : qs_control%xtb_control%coulomb_sr_cut = scal(1)
1445 940 : CALL section_vals_val_get(xtb_parameter, "COULOMB_SR_EPS", r_vals=scal)
1446 940 : qs_control%xtb_control%coulomb_sr_eps = scal(1)
1447 : ! XB_radius
1448 940 : CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
1449 : ! Kab
1450 940 : CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
1451 : ! Coulomb
1452 1614 : SELECT CASE (qs_control%xtb_control%gfn_type)
1453 : CASE (0)
1454 674 : qs_control%xtb_control%coulomb_interaction = .FALSE.
1455 674 : qs_control%xtb_control%coulomb_lr = .FALSE.
1456 674 : qs_control%xtb_control%tb3_interaction = .FALSE.
1457 674 : qs_control%xtb_control%check_atomic_charges = .FALSE.
1458 : CALL section_vals_val_get(xtb_section, "VARIATIONAL_DIPOLE", &
1459 674 : l_val=qs_control%xtb_control%var_dipole)
1460 : CASE (1)
1461 : ! For debugging purposes
1462 : CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1463 266 : l_val=qs_control%xtb_control%coulomb_interaction)
1464 : CALL section_vals_val_get(xtb_section, "COULOMB_LR", &
1465 266 : l_val=qs_control%xtb_control%coulomb_lr)
1466 : CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
1467 266 : l_val=qs_control%xtb_control%tb3_interaction)
1468 : ! Check for bad atomic charges
1469 : CALL section_vals_val_get(xtb_section, "CHECK_ATOMIC_CHARGES", &
1470 266 : l_val=qs_control%xtb_control%check_atomic_charges)
1471 266 : qs_control%xtb_control%var_dipole = .FALSE.
1472 : CASE (2)
1473 0 : CPABORT("gfn2-xtb tbd")
1474 : CASE DEFAULT
1475 940 : CPABORT("GFN type")
1476 : END SELECT
1477 940 : qs_control%xtb_control%kab_nval = n_rep
1478 940 : IF (n_rep > 0) THEN
1479 6 : ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
1480 6 : ALLOCATE (qs_control%xtb_control%kab_types(2, n_rep))
1481 6 : ALLOCATE (qs_control%xtb_control%kab_vals(n_rep))
1482 4 : DO j = 1, n_rep
1483 2 : CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", i_rep_val=j, c_vals=clist)
1484 2 : qs_control%xtb_control%kab_param(1, j) = clist(1)
1485 : CALL get_ptable_info(clist(1), &
1486 2 : ielement=qs_control%xtb_control%kab_types(1, j))
1487 2 : qs_control%xtb_control%kab_param(2, j) = clist(2)
1488 : CALL get_ptable_info(clist(2), &
1489 2 : ielement=qs_control%xtb_control%kab_types(2, j))
1490 2 : qs_control%xtb_control%kab_param(3, j) = clist(3)
1491 4 : READ (clist(3), '(F10.0)') qs_control%xtb_control%kab_vals(j)
1492 : END DO
1493 : END IF
1494 :
1495 940 : IF (qs_control%xtb_control%gfn_type == 0) THEN
1496 674 : CALL section_vals_val_get(xtb_parameter, "SRB_PARAMETER", r_vals=scal)
1497 674 : qs_control%xtb_control%ksrb = scal(1)
1498 674 : qs_control%xtb_control%esrb = scal(2)
1499 674 : qs_control%xtb_control%gscal = scal(3)
1500 674 : qs_control%xtb_control%c1srb = scal(4)
1501 674 : qs_control%xtb_control%c2srb = scal(5)
1502 674 : qs_control%xtb_control%shift = scal(6)
1503 : END IF
1504 :
1505 940 : CALL section_vals_val_get(xtb_section, "EN_SHIFT_TYPE", c_val=cval)
1506 940 : CALL uppercase(cval)
1507 940 : SELECT CASE (TRIM(cval))
1508 : CASE ("SELECT")
1509 0 : qs_control%xtb_control%enshift_type = 0
1510 : CASE ("MOLECULE")
1511 940 : qs_control%xtb_control%enshift_type = 1
1512 : CASE ("CRYSTAL")
1513 0 : qs_control%xtb_control%enshift_type = 2
1514 : CASE DEFAULT
1515 940 : CPABORT("Unknown value for EN_SHIFT_TYPE")
1516 : END SELECT
1517 :
1518 : ! EEQ solver params
1519 940 : CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
1520 :
1521 : END IF
1522 :
1523 : ! Optimize LRI basis set
1524 7366 : CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
1525 :
1526 7366 : CALL timestop(handle)
1527 7366 : END SUBROUTINE read_qs_section
1528 :
1529 : ! **************************************************************************************************
1530 : !> \brief ...
1531 : !> \param t_control ...
1532 : !> \param dft_section ...
1533 : ! **************************************************************************************************
1534 12 : SUBROUTINE read_tddfpt_control(t_control, dft_section)
1535 : TYPE(tddfpt_control_type) :: t_control
1536 : TYPE(section_vals_type), POINTER :: dft_section
1537 :
1538 : LOGICAL :: kenergy_den
1539 : TYPE(section_vals_type), POINTER :: sic_section, t_section
1540 :
1541 12 : kenergy_den = .FALSE.
1542 12 : NULLIFY (sic_section, t_section)
1543 12 : t_section => section_vals_get_subs_vals(dft_section, "TDDFPT")
1544 :
1545 12 : CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%tolerance)
1546 12 : CALL section_vals_val_get(t_section, "NEV", i_val=t_control%n_ev)
1547 12 : CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%max_kv)
1548 12 : CALL section_vals_val_get(t_section, "RESTARTS", i_val=t_control%n_restarts)
1549 12 : CALL section_vals_val_get(t_section, "NREORTHO", i_val=t_control%n_reortho)
1550 12 : CALL section_vals_val_get(t_section, "RES_ETYPE", i_val=t_control%res_etype)
1551 12 : CALL section_vals_val_get(t_section, "DIAG_METHOD", i_val=t_control%diag_method)
1552 12 : CALL section_vals_val_get(t_section, "KERNEL", l_val=t_control%do_kernel)
1553 12 : CALL section_vals_val_get(t_section, "LSD_SINGLETS", l_val=t_control%lsd_singlets)
1554 12 : CALL section_vals_val_get(t_section, "INVERT_S", l_val=t_control%invert_S)
1555 12 : CALL section_vals_val_get(t_section, "PRECOND", l_val=t_control%precond)
1556 12 : CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1557 :
1558 12 : t_control%use_kinetic_energy_density = .FALSE.
1559 12 : sic_section => section_vals_get_subs_vals(t_section, "SIC")
1560 12 : CALL section_vals_val_get(sic_section, "SIC_METHOD", i_val=t_control%sic_method_id)
1561 12 : CALL section_vals_val_get(sic_section, "ORBITAL_SET", i_val=t_control%sic_list_id)
1562 12 : CALL section_vals_val_get(sic_section, "SIC_SCALING_A", r_val=t_control%sic_scaling_a)
1563 12 : CALL section_vals_val_get(sic_section, "SIC_SCALING_B", r_val=t_control%sic_scaling_b)
1564 :
1565 12 : END SUBROUTINE read_tddfpt_control
1566 :
1567 : ! **************************************************************************************************
1568 : !> \brief Read TDDFPT-related input parameters.
1569 : !> \param t_control TDDFPT control parameters
1570 : !> \param t_section TDDFPT input section
1571 : !> \param qs_control Quickstep control parameters
1572 : ! **************************************************************************************************
1573 7366 : SUBROUTINE read_tddfpt2_control(t_control, t_section, qs_control)
1574 : TYPE(tddfpt2_control_type), POINTER :: t_control
1575 : TYPE(section_vals_type), POINTER :: t_section
1576 : TYPE(qs_control_type), POINTER :: qs_control
1577 :
1578 : CHARACTER(LEN=*), PARAMETER :: routineN = 'read_tddfpt2_control'
1579 :
1580 : CHARACTER(LEN=default_string_length), &
1581 7366 : DIMENSION(:), POINTER :: tmpstringlist
1582 : INTEGER :: handle, irep, isize, nrep
1583 7366 : INTEGER, ALLOCATABLE, DIMENSION(:) :: inds
1584 : LOGICAL :: do_ewald, do_exchange, expl, explicit, &
1585 : multigrid_set
1586 : REAL(KIND=dp) :: filter, fval, hfx
1587 : TYPE(section_vals_type), POINTER :: dipole_section, mgrid_section, &
1588 : soc_section, stda_section, xc_func, &
1589 : xc_section
1590 :
1591 7366 : CALL timeset(routineN, handle)
1592 :
1593 7366 : CALL section_vals_val_get(t_section, "_SECTION_PARAMETERS_", l_val=t_control%enabled)
1594 :
1595 7366 : CALL section_vals_val_get(t_section, "NSTATES", i_val=t_control%nstates)
1596 7366 : CALL section_vals_val_get(t_section, "MAX_ITER", i_val=t_control%niters)
1597 7366 : CALL section_vals_val_get(t_section, "MAX_KV", i_val=t_control%nkvs)
1598 7366 : CALL section_vals_val_get(t_section, "NLUMO", i_val=t_control%nlumo)
1599 7366 : CALL section_vals_val_get(t_section, "NPROC_STATE", i_val=t_control%nprocs)
1600 7366 : CALL section_vals_val_get(t_section, "KERNEL", i_val=t_control%kernel)
1601 7366 : CALL section_vals_val_get(t_section, "OE_CORR", i_val=t_control%oe_corr)
1602 7366 : CALL section_vals_val_get(t_section, "EV_SHIFT", r_val=t_control%ev_shift)
1603 7366 : CALL section_vals_val_get(t_section, "EOS_SHIFT", r_val=t_control%eos_shift)
1604 :
1605 7366 : CALL section_vals_val_get(t_section, "CONVERGENCE", r_val=t_control%conv)
1606 7366 : CALL section_vals_val_get(t_section, "MIN_AMPLITUDE", r_val=t_control%min_excitation_amplitude)
1607 7366 : CALL section_vals_val_get(t_section, "ORTHOGONAL_EPS", r_val=t_control%orthogonal_eps)
1608 :
1609 7366 : CALL section_vals_val_get(t_section, "RESTART", l_val=t_control%is_restart)
1610 7366 : CALL section_vals_val_get(t_section, "RKS_TRIPLETS", l_val=t_control%rks_triplets)
1611 7366 : CALL section_vals_val_get(t_section, "DO_LRIGPW", l_val=t_control%do_lrigpw)
1612 7366 : CALL section_vals_val_get(t_section, "DO_SMEARING", l_val=t_control%do_smearing)
1613 7366 : CALL section_vals_val_get(t_section, "ADMM_KERNEL_CORRECTION_SYMMETRIC", l_val=t_control%admm_symm)
1614 7366 : CALL section_vals_val_get(t_section, "ADMM_KERNEL_XC_CORRECTION", l_val=t_control%admm_xc_correction)
1615 7366 : CALL section_vals_val_get(t_section, "EXCITON_DESCRIPTORS", l_val=t_control%do_exciton_descriptors)
1616 7366 : CALL section_vals_val_get(t_section, "DIRECTIONAL_EXCITON_DESCRIPTORS", l_val=t_control%do_directional_exciton_descriptors)
1617 :
1618 : ! read automatically generated auxiliary basis for LRI
1619 7366 : CALL section_vals_val_get(t_section, "AUTO_BASIS", n_rep_val=nrep)
1620 14732 : DO irep = 1, nrep
1621 7366 : CALL section_vals_val_get(t_section, "AUTO_BASIS", i_rep_val=irep, c_vals=tmpstringlist)
1622 14732 : IF (SIZE(tmpstringlist) == 2) THEN
1623 7366 : CALL uppercase(tmpstringlist(2))
1624 7366 : SELECT CASE (tmpstringlist(2))
1625 : CASE ("X")
1626 0 : isize = -1
1627 : CASE ("SMALL")
1628 0 : isize = 0
1629 : CASE ("MEDIUM")
1630 0 : isize = 1
1631 : CASE ("LARGE")
1632 0 : isize = 2
1633 : CASE ("HUGE")
1634 0 : isize = 3
1635 : CASE DEFAULT
1636 7366 : CPABORT("Unknown basis size in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
1637 : END SELECT
1638 : !
1639 7366 : SELECT CASE (tmpstringlist(1))
1640 : CASE ("X")
1641 : CASE ("P_LRI_AUX")
1642 0 : t_control%auto_basis_p_lri_aux = isize
1643 : CASE DEFAULT
1644 7366 : CPABORT("Unknown basis type in AUTO_BASIS keyword:"//TRIM(tmpstringlist(1)))
1645 : END SELECT
1646 : ELSE
1647 : CALL cp_abort(__LOCATION__, &
1648 0 : "AUTO_BASIS keyword in &PROPERTIES &TDDFT section has a wrong number of arguments.")
1649 : END IF
1650 : END DO
1651 :
1652 7366 : IF (t_control%conv < 0) &
1653 0 : t_control%conv = ABS(t_control%conv)
1654 :
1655 : ! DIPOLE_MOMENTS subsection
1656 7366 : dipole_section => section_vals_get_subs_vals(t_section, "DIPOLE_MOMENTS")
1657 7366 : CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", explicit=explicit)
1658 7366 : IF (explicit) THEN
1659 10 : CALL section_vals_val_get(dipole_section, "DIPOLE_FORM", i_val=t_control%dipole_form)
1660 : ELSE
1661 7356 : t_control%dipole_form = 0
1662 : END IF
1663 7366 : CALL section_vals_val_get(dipole_section, "REFERENCE", i_val=t_control%dipole_reference)
1664 7366 : CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", explicit=explicit)
1665 7366 : IF (explicit) THEN
1666 0 : CALL section_vals_val_get(dipole_section, "REFERENCE_POINT", r_vals=t_control%dipole_ref_point)
1667 : ELSE
1668 7366 : NULLIFY (t_control%dipole_ref_point)
1669 7366 : IF (t_control%dipole_form == tddfpt_dipole_length .AND. t_control%dipole_reference == use_mom_ref_user) THEN
1670 0 : CPABORT("User-defined reference point should be given explicitly")
1671 : END IF
1672 : END IF
1673 :
1674 : !SOC subsection
1675 7366 : soc_section => section_vals_get_subs_vals(t_section, "SOC")
1676 7366 : CALL section_vals_get(soc_section, explicit=explicit)
1677 7366 : IF (explicit) THEN
1678 8 : t_control%do_soc = .TRUE.
1679 : END IF
1680 :
1681 : ! MGRID subsection
1682 7366 : mgrid_section => section_vals_get_subs_vals(t_section, "MGRID")
1683 7366 : CALL section_vals_get(mgrid_section, explicit=t_control%mgrid_is_explicit)
1684 :
1685 7366 : IF (t_control%mgrid_is_explicit) THEN
1686 2 : CALL section_vals_val_get(mgrid_section, "NGRIDS", i_val=t_control%mgrid_ngrids, explicit=explicit)
1687 2 : IF (.NOT. explicit) t_control%mgrid_ngrids = SIZE(qs_control%e_cutoff)
1688 :
1689 2 : CALL section_vals_val_get(mgrid_section, "CUTOFF", r_val=t_control%mgrid_cutoff, explicit=explicit)
1690 2 : IF (.NOT. explicit) t_control%mgrid_cutoff = qs_control%cutoff
1691 :
1692 : CALL section_vals_val_get(mgrid_section, "PROGRESSION_FACTOR", &
1693 2 : r_val=t_control%mgrid_progression_factor, explicit=explicit)
1694 2 : IF (explicit) THEN
1695 0 : IF (t_control%mgrid_progression_factor <= 1.0_dp) &
1696 : CALL cp_abort(__LOCATION__, &
1697 0 : "Progression factor should be greater then 1.0 to ensure multi-grid ordering")
1698 : ELSE
1699 2 : t_control%mgrid_progression_factor = qs_control%progression_factor
1700 : END IF
1701 :
1702 2 : CALL section_vals_val_get(mgrid_section, "COMMENSURATE", l_val=t_control%mgrid_commensurate_mgrids, explicit=explicit)
1703 2 : IF (.NOT. explicit) t_control%mgrid_commensurate_mgrids = qs_control%commensurate_mgrids
1704 2 : IF (t_control%mgrid_commensurate_mgrids) THEN
1705 0 : IF (explicit) THEN
1706 0 : t_control%mgrid_progression_factor = 4.0_dp
1707 : ELSE
1708 0 : t_control%mgrid_progression_factor = qs_control%progression_factor
1709 : END IF
1710 : END IF
1711 :
1712 2 : CALL section_vals_val_get(mgrid_section, "REL_CUTOFF", r_val=t_control%mgrid_relative_cutoff, explicit=explicit)
1713 2 : IF (.NOT. explicit) t_control%mgrid_relative_cutoff = qs_control%relative_cutoff
1714 :
1715 2 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_SET", l_val=multigrid_set, explicit=explicit)
1716 2 : IF (.NOT. explicit) multigrid_set = .FALSE.
1717 2 : IF (multigrid_set) THEN
1718 0 : CALL section_vals_val_get(mgrid_section, "MULTIGRID_CUTOFF", r_vals=t_control%mgrid_e_cutoff)
1719 : ELSE
1720 2 : NULLIFY (t_control%mgrid_e_cutoff)
1721 : END IF
1722 :
1723 2 : CALL section_vals_val_get(mgrid_section, "REALSPACE", l_val=t_control%mgrid_realspace_mgrids, explicit=explicit)
1724 2 : IF (.NOT. explicit) t_control%mgrid_realspace_mgrids = qs_control%realspace_mgrids
1725 :
1726 : CALL section_vals_val_get(mgrid_section, "SKIP_LOAD_BALANCE_DISTRIBUTED", &
1727 2 : l_val=t_control%mgrid_skip_load_balance, explicit=explicit)
1728 2 : IF (.NOT. explicit) t_control%mgrid_skip_load_balance = qs_control%skip_load_balance_distributed
1729 :
1730 2 : IF (ASSOCIATED(t_control%mgrid_e_cutoff)) THEN
1731 0 : IF (SIZE(t_control%mgrid_e_cutoff) /= t_control%mgrid_ngrids) &
1732 0 : CPABORT("Inconsistent values for number of multi-grids")
1733 :
1734 : ! sort multi-grids in descending order according to their cutoff values
1735 0 : t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1736 0 : ALLOCATE (inds(t_control%mgrid_ngrids))
1737 0 : CALL sort(t_control%mgrid_e_cutoff, t_control%mgrid_ngrids, inds)
1738 0 : DEALLOCATE (inds)
1739 0 : t_control%mgrid_e_cutoff = -t_control%mgrid_e_cutoff
1740 : END IF
1741 : END IF
1742 :
1743 : ! expand XC subsection (if given explicitly)
1744 7366 : xc_section => section_vals_get_subs_vals(t_section, "XC")
1745 7366 : xc_func => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
1746 7366 : CALL section_vals_get(xc_func, explicit=explicit)
1747 7366 : IF (explicit) &
1748 194 : CALL xc_functionals_expand(xc_func, xc_section)
1749 :
1750 : ! sTDA subsection
1751 7366 : stda_section => section_vals_get_subs_vals(t_section, "STDA")
1752 7366 : IF (t_control%kernel == tddfpt_kernel_stda) THEN
1753 118 : t_control%stda_control%hfx_fraction = 0.0_dp
1754 118 : t_control%stda_control%do_exchange = .TRUE.
1755 118 : t_control%stda_control%eps_td_filter = 1.e-10_dp
1756 118 : t_control%stda_control%mn_alpha = -99.0_dp
1757 118 : t_control%stda_control%mn_beta = -99.0_dp
1758 : ! set default for Ewald method (on/off) dependent on periodicity
1759 212 : SELECT CASE (qs_control%periodicity)
1760 : CASE (0)
1761 94 : t_control%stda_control%do_ewald = .FALSE.
1762 : CASE (1)
1763 0 : t_control%stda_control%do_ewald = .TRUE.
1764 : CASE (2)
1765 0 : t_control%stda_control%do_ewald = .TRUE.
1766 : CASE (3)
1767 24 : t_control%stda_control%do_ewald = .TRUE.
1768 : CASE DEFAULT
1769 118 : CPABORT("Illegal value for periodiciy")
1770 : END SELECT
1771 118 : CALL section_vals_get(stda_section, explicit=explicit)
1772 118 : IF (explicit) THEN
1773 104 : CALL section_vals_val_get(stda_section, "HFX_FRACTION", r_val=hfx, explicit=expl)
1774 104 : IF (expl) t_control%stda_control%hfx_fraction = hfx
1775 104 : CALL section_vals_val_get(stda_section, "EPS_TD_FILTER", r_val=filter, explicit=expl)
1776 104 : IF (expl) t_control%stda_control%eps_td_filter = filter
1777 104 : CALL section_vals_val_get(stda_section, "DO_EWALD", l_val=do_ewald, explicit=expl)
1778 104 : IF (expl) t_control%stda_control%do_ewald = do_ewald
1779 104 : CALL section_vals_val_get(stda_section, "DO_EXCHANGE", l_val=do_exchange, explicit=expl)
1780 104 : IF (expl) t_control%stda_control%do_exchange = do_exchange
1781 104 : CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_CEXP", r_val=fval)
1782 104 : t_control%stda_control%mn_alpha = fval
1783 104 : CALL section_vals_val_get(stda_section, "MATAGA_NISHIMOTO_XEXP", r_val=fval)
1784 104 : t_control%stda_control%mn_beta = fval
1785 : END IF
1786 118 : CALL section_vals_val_get(stda_section, "COULOMB_SR_CUT", r_val=fval)
1787 118 : t_control%stda_control%coulomb_sr_cut = fval
1788 118 : CALL section_vals_val_get(stda_section, "COULOMB_SR_EPS", r_val=fval)
1789 118 : t_control%stda_control%coulomb_sr_eps = fval
1790 : END IF
1791 :
1792 7366 : CALL timestop(handle)
1793 7366 : END SUBROUTINE read_tddfpt2_control
1794 :
1795 : ! **************************************************************************************************
1796 : !> \brief Write the DFT control parameters to the output unit.
1797 : !> \param dft_control ...
1798 : !> \param dft_section ...
1799 : ! **************************************************************************************************
1800 12564 : SUBROUTINE write_dft_control(dft_control, dft_section)
1801 : TYPE(dft_control_type), POINTER :: dft_control
1802 : TYPE(section_vals_type), POINTER :: dft_section
1803 :
1804 : CHARACTER(len=*), PARAMETER :: routineN = 'write_dft_control'
1805 :
1806 : CHARACTER(LEN=20) :: tmpStr
1807 : INTEGER :: handle, output_unit
1808 : REAL(kind=dp) :: density_cut, density_smooth_cut_range, &
1809 : gradient_cut, tau_cut
1810 : TYPE(cp_logger_type), POINTER :: logger
1811 : TYPE(enumeration_type), POINTER :: enum
1812 : TYPE(keyword_type), POINTER :: keyword
1813 : TYPE(section_type), POINTER :: section
1814 : TYPE(section_vals_type), POINTER :: xc_section
1815 :
1816 8518 : IF (dft_control%qs_control%semi_empirical) RETURN
1817 6362 : IF (dft_control%qs_control%dftb) RETURN
1818 6140 : IF (dft_control%qs_control%xtb) THEN
1819 936 : CALL write_xtb_control(dft_control%qs_control%xtb_control, dft_section)
1820 936 : RETURN
1821 : END IF
1822 5204 : CALL timeset(routineN, handle)
1823 :
1824 5204 : NULLIFY (logger)
1825 5204 : logger => cp_get_default_logger()
1826 :
1827 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
1828 5204 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
1829 :
1830 5204 : IF (output_unit > 0) THEN
1831 :
1832 1339 : xc_section => section_vals_get_subs_vals(dft_section, "XC")
1833 :
1834 1339 : IF (dft_control%uks) THEN
1835 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T78,A)") &
1836 411 : "DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation", "UKS"
1837 928 : ELSE IF (dft_control%roks) THEN
1838 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T77,A)") &
1839 15 : "DFT| Spin restricted open Kohn-Sham calculation", "ROKS"
1840 : ELSE
1841 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T78,A)") &
1842 913 : "DFT| Spin restricted Kohn-Sham (RKS) calculation", "RKS"
1843 : END IF
1844 :
1845 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
1846 1339 : "DFT| Multiplicity", dft_control%multiplicity
1847 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
1848 1339 : "DFT| Number of spin states", dft_control%nspins
1849 :
1850 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,I5)") &
1851 1339 : "DFT| Charge", dft_control%charge
1852 :
1853 1339 : IF (dft_control%sic_method_id .NE. sic_none) CALL cite_reference(VandeVondele2005b)
1854 2664 : SELECT CASE (dft_control%sic_method_id)
1855 : CASE (sic_none)
1856 1325 : tmpstr = "NO"
1857 : CASE (sic_mauri_spz)
1858 6 : tmpstr = "SPZ/MAURI SIC"
1859 : CASE (sic_mauri_us)
1860 3 : tmpstr = "US/MAURI SIC"
1861 : CASE (sic_ad)
1862 3 : tmpstr = "AD SIC"
1863 : CASE (sic_eo)
1864 2 : tmpstr = "Explicit Orbital SIC"
1865 : CASE DEFAULT
1866 : ! fix throughout the cp2k for this option
1867 1339 : CPABORT("SIC option unknown")
1868 : END SELECT
1869 :
1870 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
1871 1339 : "DFT| Self-interaction correction (SIC)", ADJUSTR(TRIM(tmpstr))
1872 :
1873 1339 : IF (dft_control%sic_method_id /= sic_none) THEN
1874 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,ES15.6)") &
1875 14 : "DFT| SIC scaling parameter a", dft_control%sic_scaling_a, &
1876 28 : "DFT| SIC scaling parameter b", dft_control%sic_scaling_b
1877 : END IF
1878 :
1879 1339 : IF (dft_control%sic_method_id == sic_eo) THEN
1880 2 : IF (dft_control%sic_list_id == sic_list_all) THEN
1881 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,A)") &
1882 1 : "DFT| SIC orbitals", "ALL"
1883 : END IF
1884 2 : IF (dft_control%sic_list_id == sic_list_unpaired) THEN
1885 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,A)") &
1886 1 : "DFT| SIC orbitals", "UNPAIRED"
1887 : END IF
1888 : END IF
1889 :
1890 1339 : CALL section_vals_val_get(xc_section, "density_cutoff", r_val=density_cut)
1891 1339 : CALL section_vals_val_get(xc_section, "gradient_cutoff", r_val=gradient_cut)
1892 1339 : CALL section_vals_val_get(xc_section, "tau_cutoff", r_val=tau_cut)
1893 1339 : CALL section_vals_val_get(xc_section, "density_smooth_cutoff_range", r_val=density_smooth_cut_range)
1894 :
1895 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,ES15.6)") &
1896 1339 : "DFT| Cutoffs: density ", density_cut, &
1897 1339 : "DFT| gradient", gradient_cut, &
1898 1339 : "DFT| tau ", tau_cut, &
1899 2678 : "DFT| cutoff_smoothing_range", density_smooth_cut_range
1900 : CALL section_vals_val_get(xc_section, "XC_GRID%XC_SMOOTH_RHO", &
1901 1339 : c_val=tmpStr)
1902 : WRITE (output_unit, '( A, T61, A )') &
1903 1339 : " DFT| XC density smoothing ", ADJUSTR(tmpStr)
1904 : CALL section_vals_val_get(xc_section, "XC_GRID%XC_DERIV", &
1905 1339 : c_val=tmpStr)
1906 : WRITE (output_unit, '( A, T61, A )') &
1907 1339 : " DFT| XC derivatives ", ADJUSTR(tmpStr)
1908 1339 : IF (dft_control%dft_plus_u) THEN
1909 16 : NULLIFY (enum, keyword, section)
1910 16 : CALL create_dft_section(section)
1911 16 : keyword => section_get_keyword(section, "PLUS_U_METHOD")
1912 16 : CALL keyword_get(keyword, enum=enum)
1913 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T41,A40)") &
1914 16 : "DFT+U| Method", ADJUSTR(TRIM(enum_i2c(enum, dft_control%plus_u_method_id)))
1915 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
1916 16 : "DFT+U| Check atomic kind information for details"
1917 16 : CALL section_release(section)
1918 : END IF
1919 :
1920 1339 : WRITE (UNIT=output_unit, FMT="(A)") ""
1921 1339 : CALL xc_write(output_unit, xc_section, dft_control%lsd)
1922 :
1923 1339 : IF (dft_control%apply_period_efield) THEN
1924 4 : WRITE (UNIT=output_unit, FMT="(A)") ""
1925 4 : IF (dft_control%period_efield%displacement_field) THEN
1926 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
1927 0 : "PERIODIC_EFIELD| Use displacement field formulation"
1928 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
1929 0 : "PERIODIC_EFIELD| Displacement field filter: x", &
1930 0 : dft_control%period_efield%d_filter(1), &
1931 0 : "PERIODIC_EFIELD| y", &
1932 0 : dft_control%period_efield%d_filter(2), &
1933 0 : "PERIODIC_EFIELD| z", &
1934 0 : dft_control%period_efield%d_filter(3)
1935 : END IF
1936 : WRITE (UNIT=output_unit, FMT="(T2,A,T66,1X,ES14.6)") &
1937 4 : "PERIODIC_EFIELD| Polarisation vector: x", &
1938 4 : dft_control%period_efield%polarisation(1), &
1939 4 : "PERIODIC_EFIELD| y", &
1940 4 : dft_control%period_efield%polarisation(2), &
1941 4 : "PERIODIC_EFIELD| z", &
1942 4 : dft_control%period_efield%polarisation(3), &
1943 4 : "PERIODIC_EFIELD| Intensity [a.u.]:", &
1944 8 : dft_control%period_efield%strength
1945 16 : IF (SQRT(DOT_PRODUCT(dft_control%period_efield%polarisation, &
1946 : dft_control%period_efield%polarisation)) < EPSILON(0.0_dp)) THEN
1947 0 : CPABORT("Invalid (too small) polarisation vector specified for PERIODIC_EFIELD")
1948 : END IF
1949 : END IF
1950 :
1951 1339 : IF (dft_control%do_sccs) THEN
1952 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
1953 5 : "SCCS| Self-consistent continuum solvation model"
1954 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
1955 5 : "SCCS| Relative permittivity of the solvent (medium)", &
1956 5 : dft_control%sccs_control%epsilon_solvent, &
1957 5 : "SCCS| Absolute permittivity [a.u.]", &
1958 10 : dft_control%sccs_control%epsilon_solvent/fourpi
1959 9 : SELECT CASE (dft_control%sccs_control%method_id)
1960 : CASE (sccs_andreussi)
1961 : WRITE (UNIT=output_unit, FMT="(T2,A,/,(T2,A,T61,ES20.6))") &
1962 4 : "SCCS| Dielectric function proposed by Andreussi et al.", &
1963 4 : "SCCS| rho_max", dft_control%sccs_control%rho_max, &
1964 8 : "SCCS| rho_min", dft_control%sccs_control%rho_min
1965 : CASE (sccs_fattebert_gygi)
1966 : WRITE (UNIT=output_unit, FMT="(T2,A,/,(T2,A,T61,ES20.6))") &
1967 1 : "SCCS| Dielectric function proposed by Fattebert and Gygi", &
1968 1 : "SCCS| beta", dft_control%sccs_control%beta, &
1969 2 : "SCCS| rho_zero", dft_control%sccs_control%rho_zero
1970 : CASE DEFAULT
1971 5 : CPABORT("Invalid SCCS model specified. Please, check your input!")
1972 : END SELECT
1973 6 : SELECT CASE (dft_control%sccs_control%derivative_method)
1974 : CASE (sccs_derivative_fft)
1975 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
1976 1 : "SCCS| Numerical derivative calculation", &
1977 2 : ADJUSTR("FFT")
1978 : CASE (sccs_derivative_cd3)
1979 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
1980 0 : "SCCS| Numerical derivative calculation", &
1981 0 : ADJUSTR("3-point stencil central differences")
1982 : CASE (sccs_derivative_cd5)
1983 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
1984 4 : "SCCS| Numerical derivative calculation", &
1985 8 : ADJUSTR("5-point stencil central differences")
1986 : CASE (sccs_derivative_cd7)
1987 : WRITE (UNIT=output_unit, FMT="(T2,A,T46,A35)") &
1988 0 : "SCCS| Numerical derivative calculation", &
1989 0 : ADJUSTR("7-point stencil central differences")
1990 : CASE DEFAULT
1991 : CALL cp_abort(__LOCATION__, &
1992 : "Invalid derivative method specified for SCCS model. "// &
1993 5 : "Please, check your input!")
1994 : END SELECT
1995 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
1996 5 : "SCCS| Repulsion parameter alpha [mN/m] = [dyn/cm]", &
1997 10 : cp_unit_from_cp2k(dft_control%sccs_control%alpha_solvent, "mN/m")
1998 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
1999 5 : "SCCS| Dispersion parameter beta [GPa]", &
2000 10 : cp_unit_from_cp2k(dft_control%sccs_control%beta_solvent, "GPa")
2001 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2002 5 : "SCCS| Surface tension gamma [mN/m] = [dyn/cm]", &
2003 10 : cp_unit_from_cp2k(dft_control%sccs_control%gamma_solvent, "mN/m")
2004 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2005 5 : "SCCS| Mixing parameter applied during the iteration cycle", &
2006 10 : dft_control%sccs_control%mixing
2007 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2008 5 : "SCCS| Tolerance for the convergence of the SCCS iteration cycle", &
2009 10 : dft_control%sccs_control%eps_sccs
2010 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,I20)") &
2011 5 : "SCCS| Maximum number of iteration steps", &
2012 10 : dft_control%sccs_control%max_iter
2013 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2014 5 : "SCCS| SCF convergence threshold for starting the SCCS iteration", &
2015 10 : dft_control%sccs_control%eps_scf
2016 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,ES20.6)") &
2017 5 : "SCCS| Numerical increment for the cavity surface calculation", &
2018 10 : dft_control%sccs_control%delta_rho
2019 : END IF
2020 :
2021 1339 : WRITE (UNIT=output_unit, FMT="(A)") ""
2022 :
2023 : END IF
2024 :
2025 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2026 5204 : "PRINT%DFT_CONTROL_PARAMETERS")
2027 :
2028 5204 : CALL timestop(handle)
2029 :
2030 : END SUBROUTINE write_dft_control
2031 :
2032 : ! **************************************************************************************************
2033 : !> \brief Write the ADMM control parameters to the output unit.
2034 : !> \param admm_control ...
2035 : !> \param dft_section ...
2036 : ! **************************************************************************************************
2037 442 : SUBROUTINE write_admm_control(admm_control, dft_section)
2038 : TYPE(admm_control_type), POINTER :: admm_control
2039 : TYPE(section_vals_type), POINTER :: dft_section
2040 :
2041 : INTEGER :: iounit
2042 : TYPE(cp_logger_type), POINTER :: logger
2043 :
2044 442 : NULLIFY (logger)
2045 442 : logger => cp_get_default_logger()
2046 :
2047 : iounit = cp_print_key_unit_nr(logger, dft_section, &
2048 442 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2049 :
2050 442 : IF (iounit > 0) THEN
2051 :
2052 233 : SELECT CASE (admm_control%admm_type)
2053 : CASE (no_admm_type)
2054 114 : WRITE (UNIT=iounit, FMT="(/,T2,A,T77,A)") "ADMM| Specific ADMM type specified", "NONE"
2055 : CASE (admm1_type)
2056 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM1"
2057 : CASE (admm2_type)
2058 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMM2"
2059 : CASE (admms_type)
2060 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMS"
2061 : CASE (admmp_type)
2062 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMP"
2063 : CASE (admmq_type)
2064 1 : WRITE (UNIT=iounit, FMT="(/,T2,A,T76,A)") "ADMM| Specific ADMM type specified", "ADMMQ"
2065 : CASE DEFAULT
2066 119 : CPABORT("admm_type")
2067 : END SELECT
2068 :
2069 189 : SELECT CASE (admm_control%purification_method)
2070 : CASE (do_admm_purify_none)
2071 70 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Density matrix purification method", "NONE"
2072 : CASE (do_admm_purify_cauchy)
2073 9 : WRITE (UNIT=iounit, FMT="(T2,A,T75,A)") "ADMM| Density matrix purification method", "Cauchy"
2074 : CASE (do_admm_purify_cauchy_subspace)
2075 5 : WRITE (UNIT=iounit, FMT="(T2,A,T66,A)") "ADMM| Density matrix purification method", "Cauchy subspace"
2076 : CASE (do_admm_purify_mo_diag)
2077 25 : WRITE (UNIT=iounit, FMT="(T2,A,T63,A)") "ADMM| Density matrix purification method", "MO diagonalization"
2078 : CASE (do_admm_purify_mo_no_diag)
2079 3 : WRITE (UNIT=iounit, FMT="(T2,A,T71,A)") "ADMM| Density matrix purification method", "MO no diag"
2080 : CASE (do_admm_purify_mcweeny)
2081 1 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Density matrix purification method", "McWeeny"
2082 : CASE (do_admm_purify_none_dm)
2083 6 : WRITE (UNIT=iounit, FMT="(T2,A,T73,A)") "ADMM| Density matrix purification method", "NONE(DM)"
2084 : CASE DEFAULT
2085 119 : CPABORT("admm_purification_method")
2086 : END SELECT
2087 :
2088 214 : SELECT CASE (admm_control%method)
2089 : CASE (do_admm_basis_projection)
2090 95 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Orbital projection on ADMM basis"
2091 : CASE (do_admm_blocking_purify_full)
2092 3 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Blocked Fock matrix projection with full purification"
2093 : CASE (do_admm_blocked_projection)
2094 6 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Blocked Fock matrix projection"
2095 : CASE (do_admm_charge_constrained_projection)
2096 15 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Orbital projection with charge constrain"
2097 : CASE DEFAULT
2098 119 : CPABORT("admm method")
2099 : END SELECT
2100 :
2101 136 : SELECT CASE (admm_control%scaling_model)
2102 : CASE (do_admm_exch_scaling_none)
2103 : CASE (do_admm_exch_scaling_merlot)
2104 17 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| Use Merlot (2014) scaling model"
2105 : CASE DEFAULT
2106 119 : CPABORT("admm scaling_model")
2107 : END SELECT
2108 :
2109 119 : WRITE (UNIT=iounit, FMT="(T2,A,T61,G20.10)") "ADMM| eps_filter", admm_control%eps_filter
2110 :
2111 127 : SELECT CASE (admm_control%aux_exch_func)
2112 : CASE (do_admm_aux_exch_func_none)
2113 8 : WRITE (UNIT=iounit, FMT="(T2,A)") "ADMM| No exchange functional correction term used"
2114 : CASE (do_admm_aux_exch_func_default, do_admm_aux_exch_func_default_libxc)
2115 85 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "(W)PBEX"
2116 : CASE (do_admm_aux_exch_func_pbex, do_admm_aux_exch_func_pbex_libxc)
2117 17 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "PBEX"
2118 : CASE (do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc)
2119 8 : WRITE (UNIT=iounit, FMT="(T2,A,T77,A)") "ADMM| Exchange functional in correction term", "OPTX"
2120 : CASE (do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc)
2121 1 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "Becke88"
2122 : CASE (do_admm_aux_exch_func_sx_libxc)
2123 0 : WRITE (UNIT=iounit, FMT="(T2,A,T74,A)") "ADMM| Exchange functional in correction term", "SlaterX"
2124 : CASE DEFAULT
2125 119 : CPABORT("admm aux_exch_func")
2126 : END SELECT
2127 :
2128 119 : WRITE (UNIT=iounit, FMT="(A)") ""
2129 :
2130 : END IF
2131 :
2132 : CALL cp_print_key_finished_output(iounit, logger, dft_section, &
2133 442 : "PRINT%DFT_CONTROL_PARAMETERS")
2134 442 : END SUBROUTINE write_admm_control
2135 :
2136 : ! **************************************************************************************************
2137 : !> \brief Write the xTB control parameters to the output unit.
2138 : !> \param xtb_control ...
2139 : !> \param dft_section ...
2140 : ! **************************************************************************************************
2141 936 : SUBROUTINE write_xtb_control(xtb_control, dft_section)
2142 : TYPE(xtb_control_type), POINTER :: xtb_control
2143 : TYPE(section_vals_type), POINTER :: dft_section
2144 :
2145 : CHARACTER(len=*), PARAMETER :: routineN = 'write_xtb_control'
2146 :
2147 : INTEGER :: handle, output_unit
2148 : TYPE(cp_logger_type), POINTER :: logger
2149 :
2150 936 : CALL timeset(routineN, handle)
2151 936 : NULLIFY (logger)
2152 936 : logger => cp_get_default_logger()
2153 :
2154 : output_unit = cp_print_key_unit_nr(logger, dft_section, &
2155 936 : "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
2156 :
2157 936 : IF (output_unit > 0) THEN
2158 :
2159 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T31,A50)") &
2160 37 : "xTB| Parameter file", ADJUSTR(TRIM(xtb_control%parameter_file_name))
2161 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2162 37 : "xTB| Basis expansion STO-NG", xtb_control%sto_ng
2163 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2164 37 : "xTB| Basis expansion STO-NG for Hydrogen", xtb_control%h_sto_ng
2165 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,E10.4)") &
2166 37 : "xTB| Repulsive pair potential accuracy", xtb_control%eps_pair
2167 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.6)") &
2168 37 : "xTB| Repulsive enhancement factor", xtb_control%enscale
2169 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
2170 37 : "xTB| Halogen interaction potential", xtb_control%xb_interaction
2171 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2172 37 : "xTB| Halogen interaction potential cutoff radius", xtb_control%xb_radius
2173 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
2174 37 : "xTB| Nonbonded interactions", xtb_control%do_nonbonded
2175 37 : SELECT CASE (xtb_control%vdw_type)
2176 : CASE (xtb_vdw_type_none)
2177 0 : WRITE (UNIT=output_unit, FMT="(T2,A)") "xTB| No vdW potential selected"
2178 : CASE (xtb_vdw_type_d3)
2179 37 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") "xTB| vdW potential type:", "DFTD3(BJ)"
2180 : WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") &
2181 37 : "xTB| D3 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file))
2182 : CASE (xtb_vdw_type_d4)
2183 0 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") "xTB| vdW potential type:", "DFTD4"
2184 : WRITE (UNIT=output_unit, FMT="(T2,A,T31,A50)") &
2185 0 : "xTB| D4 Dispersion: Parameter file", ADJUSTR(TRIM(xtb_control%dispersion_parameter_file))
2186 : CASE DEFAULT
2187 37 : CPABORT("vdw type")
2188 : END SELECT
2189 : WRITE (UNIT=output_unit, FMT="(T2,A,T51,3F10.3)") &
2190 37 : "xTB| Huckel constants ks kp kd", xtb_control%ks, xtb_control%kp, xtb_control%kd
2191 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") &
2192 37 : "xTB| Huckel constants ksp k2sh", xtb_control%ksp, xtb_control%k2sh
2193 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2194 37 : "xTB| Mataga-Nishimoto exponent", xtb_control%kg
2195 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2196 37 : "xTB| Repulsion potential exponent", xtb_control%kf
2197 : WRITE (UNIT=output_unit, FMT="(T2,A,T51,3F10.3)") &
2198 37 : "xTB| Coordination number scaling kcn(s) kcn(p) kcn(d)", &
2199 74 : xtb_control%kcns, xtb_control%kcnp, xtb_control%kcnd
2200 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
2201 37 : "xTB| Electronegativity scaling", xtb_control%ken
2202 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") &
2203 37 : "xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
2204 37 : WRITE (UNIT=output_unit, FMT="(/)")
2205 :
2206 : END IF
2207 :
2208 : CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
2209 936 : "PRINT%DFT_CONTROL_PARAMETERS")
2210 :
2211 936 : CALL timestop(handle)
2212 :
2213 936 : END SUBROUTINE write_xtb_control
2214 :
2215 : ! **************************************************************************************************
2216 : !> \brief Purpose: Write the QS control parameters to the output unit.
2217 : !> \param qs_control ...
2218 : !> \param dft_section ...
2219 : ! **************************************************************************************************
2220 12564 : SUBROUTINE write_qs_control(qs_control, dft_section)
2221 : TYPE(qs_control_type), INTENT(IN) :: qs_control
2222 : TYPE(section_vals_type), POINTER :: dft_section
2223 :
2224 : CHARACTER(len=*), PARAMETER :: routineN = 'write_qs_control'
2225 :
2226 : CHARACTER(len=20) :: method, quadrature
2227 : INTEGER :: handle, i, igrid_level, ngrid_level, &
2228 : output_unit
2229 : TYPE(cp_logger_type), POINTER :: logger
2230 : TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2231 : TYPE(enumeration_type), POINTER :: enum
2232 : TYPE(keyword_type), POINTER :: keyword
2233 : TYPE(section_type), POINTER :: qs_section
2234 : TYPE(section_vals_type), POINTER :: print_section_vals, qs_section_vals
2235 :
2236 8518 : IF (qs_control%semi_empirical) RETURN
2237 6362 : IF (qs_control%dftb) RETURN
2238 6140 : IF (qs_control%xtb) RETURN
2239 5204 : CALL timeset(routineN, handle)
2240 5204 : NULLIFY (logger, print_section_vals, qs_section, qs_section_vals)
2241 5204 : logger => cp_get_default_logger()
2242 5204 : print_section_vals => section_vals_get_subs_vals(dft_section, "PRINT")
2243 5204 : qs_section_vals => section_vals_get_subs_vals(dft_section, "QS")
2244 5204 : CALL section_vals_get(qs_section_vals, section=qs_section)
2245 :
2246 5204 : NULLIFY (enum, keyword)
2247 5204 : keyword => section_get_keyword(qs_section, "METHOD")
2248 5204 : CALL keyword_get(keyword, enum=enum)
2249 5204 : method = enum_i2c(enum, qs_control%method_id)
2250 :
2251 5204 : NULLIFY (enum, keyword)
2252 5204 : keyword => section_get_keyword(qs_section, "QUADRATURE")
2253 5204 : CALL keyword_get(keyword, enum=enum)
2254 5204 : quadrature = enum_i2c(enum, qs_control%gapw_control%quadrature)
2255 :
2256 : output_unit = cp_print_key_unit_nr(logger, print_section_vals, &
2257 5204 : "DFT_CONTROL_PARAMETERS", extension=".Log")
2258 5204 : IF (output_unit > 0) THEN
2259 1339 : ngrid_level = SIZE(qs_control%e_cutoff)
2260 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T61,A20)") &
2261 1339 : "QS| Method:", ADJUSTR(method)
2262 1339 : IF (qs_control%pw_grid_opt%spherical) THEN
2263 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A)") &
2264 0 : "QS| Density plane wave grid type", " SPHERICAL HALFSPACE"
2265 1339 : ELSE IF (qs_control%pw_grid_opt%fullspace) THEN
2266 : WRITE (UNIT=output_unit, FMT="(T2,A,T57,A)") &
2267 1339 : "QS| Density plane wave grid type", " NON-SPHERICAL FULLSPACE"
2268 : ELSE
2269 : WRITE (UNIT=output_unit, FMT="(T2,A,T57,A)") &
2270 0 : "QS| Density plane wave grid type", " NON-SPHERICAL HALFSPACE"
2271 : END IF
2272 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2273 1339 : "QS| Number of grid levels:", SIZE(qs_control%e_cutoff)
2274 1339 : IF (ngrid_level == 1) THEN
2275 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2276 69 : "QS| Density cutoff [a.u.]:", qs_control%e_cutoff(1)
2277 : ELSE
2278 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2279 1270 : "QS| Density cutoff [a.u.]:", qs_control%cutoff
2280 1270 : IF (qs_control%commensurate_mgrids) &
2281 131 : WRITE (UNIT=output_unit, FMT="(T2,A)") "QS| Using commensurate multigrids"
2282 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2283 1270 : "QS| Multi grid cutoff [a.u.]: 1) grid level", qs_control%e_cutoff(1)
2284 : WRITE (UNIT=output_unit, FMT="(T2,A,I3,A,T71,F10.1)") &
2285 3973 : ("QS| ", igrid_level, ") grid level", &
2286 5243 : qs_control%e_cutoff(igrid_level), &
2287 6513 : igrid_level=2, SIZE(qs_control%e_cutoff))
2288 : END IF
2289 1339 : IF (qs_control%pao) THEN
2290 0 : WRITE (UNIT=output_unit, FMT="(T2,A)") "QS| PAO active"
2291 : END IF
2292 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2293 1339 : "QS| Grid level progression factor:", qs_control%progression_factor
2294 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.1)") &
2295 1339 : "QS| Relative density cutoff [a.u.]:", qs_control%relative_cutoff
2296 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2297 1339 : "QS| Interaction thresholds: eps_pgf_orb:", &
2298 1339 : qs_control%eps_pgf_orb, &
2299 1339 : "QS| eps_filter_matrix:", &
2300 1339 : qs_control%eps_filter_matrix, &
2301 1339 : "QS| eps_core_charge:", &
2302 1339 : qs_control%eps_core_charge, &
2303 1339 : "QS| eps_rho_gspace:", &
2304 1339 : qs_control%eps_rho_gspace, &
2305 1339 : "QS| eps_rho_rspace:", &
2306 1339 : qs_control%eps_rho_rspace, &
2307 1339 : "QS| eps_gvg_rspace:", &
2308 1339 : qs_control%eps_gvg_rspace, &
2309 1339 : "QS| eps_ppl:", &
2310 1339 : qs_control%eps_ppl, &
2311 1339 : "QS| eps_ppnl:", &
2312 2678 : qs_control%eps_ppnl
2313 1339 : IF (qs_control%gapw) THEN
2314 388 : SELECT CASE (qs_control%gapw_control%basis_1c)
2315 : CASE (gapw_1c_orb)
2316 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2317 191 : "QS| GAPW| One center basis from orbital basis primitives"
2318 : CASE (gapw_1c_small)
2319 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2320 2 : "QS| GAPW| One center basis extended with primitives (small:s)"
2321 : CASE (gapw_1c_medium)
2322 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2323 1 : "QS| GAPW| One center basis extended with primitives (medium:sp)"
2324 : CASE (gapw_1c_large)
2325 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2326 2 : "QS| GAPW| One center basis extended with primitives (large:spd)"
2327 : CASE (gapw_1c_very_large)
2328 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2329 1 : "QS| GAPW| One center basis extended with primitives (very large:spdf)"
2330 : CASE DEFAULT
2331 197 : CPABORT("basis_1c incorrect")
2332 : END SELECT
2333 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2334 197 : "QS| GAPW| eps_fit:", &
2335 197 : qs_control%gapw_control%eps_fit, &
2336 197 : "QS| GAPW| eps_iso:", &
2337 197 : qs_control%gapw_control%eps_iso, &
2338 197 : "QS| GAPW| eps_svd:", &
2339 197 : qs_control%gapw_control%eps_svd, &
2340 197 : "QS| GAPW| eps_cpc:", &
2341 394 : qs_control%gapw_control%eps_cpc
2342 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2343 197 : "QS| GAPW| atom-r-grid: quadrature:", &
2344 394 : ADJUSTR(quadrature)
2345 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2346 197 : "QS| GAPW| atom-s-grid: max l :", &
2347 197 : qs_control%gapw_control%lmax_sphere, &
2348 197 : "QS| GAPW| max_l_rho0 :", &
2349 394 : qs_control%gapw_control%lmax_rho0
2350 197 : IF (qs_control%gapw_control%non_paw_atoms) THEN
2351 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2352 29 : "QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO "
2353 : END IF
2354 197 : IF (qs_control%gapw_control%nopaw_as_gpw) THEN
2355 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2356 29 : "QS| GAPW| The NOT PAW atoms are treated fully GPW"
2357 : END IF
2358 : END IF
2359 1339 : IF (qs_control%gapw_xc) THEN
2360 50 : SELECT CASE (qs_control%gapw_control%basis_1c)
2361 : CASE (gapw_1c_orb)
2362 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2363 25 : "QS| GAPW_XC| One center basis from orbital basis primitives"
2364 : CASE (gapw_1c_small)
2365 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2366 0 : "QS| GAPW_XC| One center basis extended with primitives (small:s)"
2367 : CASE (gapw_1c_medium)
2368 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2369 0 : "QS| GAPW_XC| One center basis extended with primitives (medium:sp)"
2370 : CASE (gapw_1c_large)
2371 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2372 0 : "QS| GAPW_XC| One center basis extended with primitives (large:spd)"
2373 : CASE (gapw_1c_very_large)
2374 : WRITE (UNIT=output_unit, FMT="(T2,A)") &
2375 0 : "QS| GAPW_XC| One center basis extended with primitives (very large:spdf)"
2376 : CASE DEFAULT
2377 25 : CPABORT("basis_1c incorrect")
2378 : END SELECT
2379 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2380 25 : "QS| GAPW_XC| eps_fit:", &
2381 25 : qs_control%gapw_control%eps_fit, &
2382 25 : "QS| GAPW_XC| eps_iso:", &
2383 25 : qs_control%gapw_control%eps_iso, &
2384 25 : "QS| GAPW_XC| eps_svd:", &
2385 50 : qs_control%gapw_control%eps_svd
2386 : WRITE (UNIT=output_unit, FMT="(T2,A,T55,A30)") &
2387 25 : "QS| GAPW_XC|atom-r-grid: quadrature:", &
2388 50 : enum_i2c(enum, qs_control%gapw_control%quadrature)
2389 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
2390 25 : "QS| GAPW_XC| atom-s-grid: max l :", &
2391 50 : qs_control%gapw_control%lmax_sphere
2392 : END IF
2393 1339 : IF (qs_control%mulliken_restraint) THEN
2394 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2395 1 : "QS| Mulliken restraint target", qs_control%mulliken_restraint_control%target
2396 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2397 1 : "QS| Mulliken restraint strength", qs_control%mulliken_restraint_control%strength
2398 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,I8)") &
2399 1 : "QS| Mulliken restraint atoms: ", qs_control%mulliken_restraint_control%natoms
2400 2 : WRITE (UNIT=output_unit, FMT="(5I8)") qs_control%mulliken_restraint_control%atoms
2401 : END IF
2402 1339 : IF (qs_control%ddapc_restraint) THEN
2403 14 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2404 8 : ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2405 8 : IF (SIZE(qs_control%ddapc_restraint_control) .GT. 1) &
2406 : WRITE (UNIT=output_unit, FMT="(T2,A,T3,I8)") &
2407 3 : "QS| parameters for DDAPC restraint number", i
2408 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2409 8 : "QS| ddapc restraint target", ddapc_restraint_control%target
2410 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2411 8 : "QS| ddapc restraint strength", ddapc_restraint_control%strength
2412 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,I8)") &
2413 8 : "QS| ddapc restraint atoms: ", ddapc_restraint_control%natoms
2414 17 : WRITE (UNIT=output_unit, FMT="(5I8)") ddapc_restraint_control%atoms
2415 8 : WRITE (UNIT=output_unit, FMT="(T2,A)") "Coefficients:"
2416 17 : WRITE (UNIT=output_unit, FMT="(5F6.2)") ddapc_restraint_control%coeff
2417 6 : SELECT CASE (ddapc_restraint_control%functional_form)
2418 : CASE (do_ddapc_restraint)
2419 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2420 3 : "QS| ddapc restraint functional form :", "RESTRAINT"
2421 : CASE (do_ddapc_constraint)
2422 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2423 5 : "QS| ddapc restraint functional form :", "CONSTRAINT"
2424 : CASE DEFAULT
2425 8 : CPABORT("Unknown ddapc restraint")
2426 : END SELECT
2427 : END DO
2428 : END IF
2429 1339 : IF (qs_control%s2_restraint) THEN
2430 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2431 0 : "QS| s2 restraint target", qs_control%s2_restraint_control%target
2432 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,ES8.1)") &
2433 0 : "QS| s2 restraint strength", qs_control%s2_restraint_control%strength
2434 0 : SELECT CASE (qs_control%s2_restraint_control%functional_form)
2435 : CASE (do_s2_restraint)
2436 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2437 0 : "QS| s2 restraint functional form :", "RESTRAINT"
2438 0 : CPABORT("Not yet implemented")
2439 : CASE (do_s2_constraint)
2440 : WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") &
2441 0 : "QS| s2 restraint functional form :", "CONSTRAINT"
2442 : CASE DEFAULT
2443 0 : CPABORT("Unknown ddapc restraint")
2444 : END SELECT
2445 : END IF
2446 : END IF
2447 : CALL cp_print_key_finished_output(output_unit, logger, print_section_vals, &
2448 5204 : "DFT_CONTROL_PARAMETERS")
2449 :
2450 5204 : CALL timestop(handle)
2451 :
2452 : END SUBROUTINE write_qs_control
2453 :
2454 : ! **************************************************************************************************
2455 : !> \brief reads the input parameters needed for ddapc.
2456 : !> \param qs_control ...
2457 : !> \param qs_section ...
2458 : !> \param ddapc_restraint_section ...
2459 : !> \author fschiff
2460 : !> \note
2461 : !> either reads DFT%QS%DDAPC_RESTRAINT or PROPERTIES%ET_coupling
2462 : !> if(qs_section is present the DFT part is read, if ddapc_restraint_section
2463 : !> is present ET_COUPLING is read. Avoid having both!!!
2464 : ! **************************************************************************************************
2465 14 : SUBROUTINE read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
2466 :
2467 : TYPE(qs_control_type), INTENT(INOUT) :: qs_control
2468 : TYPE(section_vals_type), OPTIONAL, POINTER :: qs_section, ddapc_restraint_section
2469 :
2470 : INTEGER :: i, j, jj, k, n_rep
2471 14 : INTEGER, DIMENSION(:), POINTER :: tmplist
2472 14 : REAL(KIND=dp), DIMENSION(:), POINTER :: rtmplist
2473 : TYPE(ddapc_restraint_type), POINTER :: ddapc_restraint_control
2474 : TYPE(section_vals_type), POINTER :: ddapc_section
2475 :
2476 14 : IF (PRESENT(ddapc_restraint_section)) THEN
2477 0 : IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
2478 0 : IF (SIZE(qs_control%ddapc_restraint_control) .GE. 2) &
2479 0 : CPABORT("ET_COUPLING cannot be used in combination with a normal restraint")
2480 : ELSE
2481 0 : ddapc_section => ddapc_restraint_section
2482 0 : ALLOCATE (qs_control%ddapc_restraint_control(1))
2483 : END IF
2484 : END IF
2485 :
2486 14 : IF (PRESENT(qs_section)) THEN
2487 14 : NULLIFY (ddapc_section)
2488 : ddapc_section => section_vals_get_subs_vals(qs_section, &
2489 14 : "DDAPC_RESTRAINT")
2490 : END IF
2491 :
2492 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2493 :
2494 18 : CALL ddapc_control_create(qs_control%ddapc_restraint_control(i))
2495 18 : ddapc_restraint_control => qs_control%ddapc_restraint_control(i)
2496 :
2497 : CALL section_vals_val_get(ddapc_section, "STRENGTH", i_rep_section=i, &
2498 18 : r_val=ddapc_restraint_control%strength)
2499 : CALL section_vals_val_get(ddapc_section, "TARGET", i_rep_section=i, &
2500 18 : r_val=ddapc_restraint_control%target)
2501 : CALL section_vals_val_get(ddapc_section, "FUNCTIONAL_FORM", i_rep_section=i, &
2502 18 : i_val=ddapc_restraint_control%functional_form)
2503 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2504 18 : n_rep_val=n_rep)
2505 : CALL section_vals_val_get(ddapc_section, "TYPE_OF_DENSITY", i_rep_section=i, &
2506 18 : i_val=ddapc_restraint_control%density_type)
2507 :
2508 18 : jj = 0
2509 36 : DO k = 1, n_rep
2510 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2511 18 : i_rep_val=k, i_vals=tmplist)
2512 56 : DO j = 1, SIZE(tmplist)
2513 38 : jj = jj + 1
2514 : END DO
2515 : END DO
2516 18 : IF (jj < 1) CPABORT("Need at least 1 atom to use ddapc constraints")
2517 18 : ddapc_restraint_control%natoms = jj
2518 18 : IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
2519 0 : DEALLOCATE (ddapc_restraint_control%atoms)
2520 54 : ALLOCATE (ddapc_restraint_control%atoms(ddapc_restraint_control%natoms))
2521 18 : jj = 0
2522 36 : DO k = 1, n_rep
2523 : CALL section_vals_val_get(ddapc_section, "ATOMS", i_rep_section=i, &
2524 18 : i_rep_val=k, i_vals=tmplist)
2525 56 : DO j = 1, SIZE(tmplist)
2526 20 : jj = jj + 1
2527 38 : ddapc_restraint_control%atoms(jj) = tmplist(j)
2528 : END DO
2529 : END DO
2530 :
2531 18 : IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
2532 0 : DEALLOCATE (ddapc_restraint_control%coeff)
2533 54 : ALLOCATE (ddapc_restraint_control%coeff(ddapc_restraint_control%natoms))
2534 38 : ddapc_restraint_control%coeff = 1.0_dp
2535 :
2536 : CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2537 18 : n_rep_val=n_rep)
2538 18 : jj = 0
2539 20 : DO k = 1, n_rep
2540 : CALL section_vals_val_get(ddapc_section, "COEFF", i_rep_section=i, &
2541 2 : i_rep_val=k, r_vals=rtmplist)
2542 22 : DO j = 1, SIZE(rtmplist)
2543 2 : jj = jj + 1
2544 2 : IF (jj > ddapc_restraint_control%natoms) &
2545 0 : CPABORT("Need the same number of coeff as there are atoms ")
2546 4 : ddapc_restraint_control%coeff(jj) = rtmplist(j)
2547 : END DO
2548 : END DO
2549 18 : IF (jj < ddapc_restraint_control%natoms .AND. jj .NE. 0) &
2550 50 : CPABORT("Need no or the same number of coeff as there are atoms.")
2551 : END DO
2552 14 : k = 0
2553 32 : DO i = 1, SIZE(qs_control%ddapc_restraint_control)
2554 18 : IF (qs_control%ddapc_restraint_control(i)%functional_form == &
2555 24 : do_ddapc_constraint) k = k + 1
2556 : END DO
2557 14 : IF (k == 2) CALL cp_abort(__LOCATION__, &
2558 0 : "Only a single constraint possible yet, try to use restraints instead ")
2559 :
2560 14 : END SUBROUTINE read_ddapc_section
2561 :
2562 : ! **************************************************************************************************
2563 : !> \brief ...
2564 : !> \param dft_control ...
2565 : !> \param efield_section ...
2566 : ! **************************************************************************************************
2567 264 : SUBROUTINE read_efield_sections(dft_control, efield_section)
2568 : TYPE(dft_control_type), POINTER :: dft_control
2569 : TYPE(section_vals_type), POINTER :: efield_section
2570 :
2571 : CHARACTER(len=default_path_length) :: file_name
2572 : INTEGER :: i, io, j, n, unit_nr
2573 264 : REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
2574 : TYPE(efield_type), POINTER :: efield
2575 : TYPE(section_vals_type), POINTER :: tmp_section
2576 :
2577 528 : DO i = 1, SIZE(dft_control%efield_fields)
2578 264 : NULLIFY (dft_control%efield_fields(i)%efield)
2579 1320 : ALLOCATE (dft_control%efield_fields(i)%efield)
2580 264 : efield => dft_control%efield_fields(i)%efield
2581 264 : NULLIFY (efield%envelop_i_vars, efield%envelop_r_vars)
2582 : CALL section_vals_val_get(efield_section, "INTENSITY", i_rep_section=i, &
2583 264 : r_val=efield%strength)
2584 :
2585 : CALL section_vals_val_get(efield_section, "POLARISATION", i_rep_section=i, &
2586 264 : r_vals=tmp_vals)
2587 792 : ALLOCATE (efield%polarisation(SIZE(tmp_vals)))
2588 2112 : efield%polarisation = tmp_vals
2589 : CALL section_vals_val_get(efield_section, "PHASE", i_rep_section=i, &
2590 264 : r_val=efield%phase_offset)
2591 : CALL section_vals_val_get(efield_section, "ENVELOP", i_rep_section=i, &
2592 264 : i_val=efield%envelop_id)
2593 : CALL section_vals_val_get(efield_section, "WAVELENGTH", i_rep_section=i, &
2594 264 : r_val=efield%wavelength)
2595 : CALL section_vals_val_get(efield_section, "VEC_POT_INITIAL", i_rep_section=i, &
2596 264 : r_vals=tmp_vals)
2597 2112 : efield%vec_pot_initial = tmp_vals
2598 :
2599 528 : IF (efield%envelop_id == constant_env) THEN
2600 252 : ALLOCATE (efield%envelop_i_vars(2))
2601 252 : tmp_section => section_vals_get_subs_vals(efield_section, "CONSTANT_ENV", i_rep_section=i)
2602 : CALL section_vals_val_get(tmp_section, "START_STEP", &
2603 252 : i_val=efield%envelop_i_vars(1))
2604 : CALL section_vals_val_get(tmp_section, "END_STEP", &
2605 252 : i_val=efield%envelop_i_vars(2))
2606 12 : ELSE IF (efield%envelop_id == gaussian_env) THEN
2607 8 : ALLOCATE (efield%envelop_r_vars(2))
2608 8 : tmp_section => section_vals_get_subs_vals(efield_section, "GAUSSIAN_ENV", i_rep_section=i)
2609 : CALL section_vals_val_get(tmp_section, "T0", &
2610 8 : r_val=efield%envelop_r_vars(1))
2611 : CALL section_vals_val_get(tmp_section, "SIGMA", &
2612 8 : r_val=efield%envelop_r_vars(2))
2613 4 : ELSE IF (efield%envelop_id == ramp_env) THEN
2614 2 : ALLOCATE (efield%envelop_i_vars(4))
2615 2 : tmp_section => section_vals_get_subs_vals(efield_section, "RAMP_ENV", i_rep_section=i)
2616 : CALL section_vals_val_get(tmp_section, "START_STEP_IN", &
2617 2 : i_val=efield%envelop_i_vars(1))
2618 : CALL section_vals_val_get(tmp_section, "END_STEP_IN", &
2619 2 : i_val=efield%envelop_i_vars(2))
2620 : CALL section_vals_val_get(tmp_section, "START_STEP_OUT", &
2621 2 : i_val=efield%envelop_i_vars(3))
2622 : CALL section_vals_val_get(tmp_section, "END_STEP_OUT", &
2623 2 : i_val=efield%envelop_i_vars(4))
2624 2 : ELSE IF (efield%envelop_id == custom_env) THEN
2625 2 : tmp_section => section_vals_get_subs_vals(efield_section, "CUSTOM_ENV", i_rep_section=i)
2626 2 : CALL section_vals_val_get(tmp_section, "EFIELD_FILE_NAME", c_val=file_name)
2627 2 : CALL open_file(file_name=TRIM(file_name), file_action="READ", file_status="OLD", unit_number=unit_nr)
2628 : !Determine the number of lines in file
2629 2 : n = 0
2630 10 : DO WHILE (.TRUE.)
2631 12 : READ (unit_nr, *, iostat=io)
2632 12 : IF (io /= 0) EXIT
2633 10 : n = n + 1
2634 : END DO
2635 2 : REWIND (unit_nr)
2636 6 : ALLOCATE (efield%envelop_r_vars(n + 1))
2637 : !Store the timestep of the list in the first entry of the r_vars
2638 2 : CALL section_vals_val_get(tmp_section, "TIMESTEP", r_val=efield%envelop_r_vars(1))
2639 : !Read the file
2640 12 : DO j = 2, n + 1
2641 10 : READ (unit_nr, *) efield%envelop_r_vars(j)
2642 12 : efield%envelop_r_vars(j) = cp_unit_to_cp2k(efield%envelop_r_vars(j), "volt/m")
2643 : END DO
2644 2 : CALL close_file(unit_nr)
2645 : END IF
2646 : END DO
2647 264 : END SUBROUTINE read_efield_sections
2648 :
2649 : ! **************************************************************************************************
2650 : !> \brief reads the input parameters needed real time propagation
2651 : !> \param dft_control ...
2652 : !> \param rtp_section ...
2653 : !> \author fschiff
2654 : ! **************************************************************************************************
2655 496 : SUBROUTINE read_rtp_section(dft_control, rtp_section)
2656 :
2657 : TYPE(dft_control_type), INTENT(INOUT) :: dft_control
2658 : TYPE(section_vals_type), POINTER :: rtp_section
2659 :
2660 248 : INTEGER, DIMENSION(:), POINTER :: tmp
2661 : LOGICAL :: is_present
2662 : TYPE(section_vals_type), POINTER :: proj_mo_section
2663 :
2664 2976 : ALLOCATE (dft_control%rtp_control)
2665 : CALL section_vals_val_get(rtp_section, "MAX_ITER", &
2666 248 : i_val=dft_control%rtp_control%max_iter)
2667 : CALL section_vals_val_get(rtp_section, "MAT_EXP", &
2668 248 : i_val=dft_control%rtp_control%mat_exp)
2669 : CALL section_vals_val_get(rtp_section, "ASPC_ORDER", &
2670 248 : i_val=dft_control%rtp_control%aspc_order)
2671 : CALL section_vals_val_get(rtp_section, "EXP_ACCURACY", &
2672 248 : r_val=dft_control%rtp_control%eps_exp)
2673 : CALL section_vals_val_get(rtp_section, "RTP_METHOD", &
2674 248 : i_val=dft_control%rtp_control%rtp_method)
2675 : CALL section_vals_val_get(rtp_section, "RTBSE_HAMILTONIAN", &
2676 248 : i_val=dft_control%rtp_control%rtbse_ham)
2677 : CALL section_vals_val_get(rtp_section, "PROPAGATOR", &
2678 248 : i_val=dft_control%rtp_control%propagator)
2679 : CALL section_vals_val_get(rtp_section, "EPS_ITER", &
2680 248 : r_val=dft_control%rtp_control%eps_ener)
2681 : CALL section_vals_val_get(rtp_section, "INITIAL_WFN", &
2682 248 : i_val=dft_control%rtp_control%initial_wfn)
2683 : CALL section_vals_val_get(rtp_section, "HFX_BALANCE_IN_CORE", &
2684 248 : l_val=dft_control%rtp_control%hfx_redistribute)
2685 : CALL section_vals_val_get(rtp_section, "APPLY_WFN_MIX_INIT_RESTART", &
2686 248 : l_val=dft_control%rtp_control%apply_wfn_mix_init_restart)
2687 : CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE", &
2688 248 : l_val=dft_control%rtp_control%apply_delta_pulse)
2689 : CALL section_vals_val_get(rtp_section, "APPLY_DELTA_PULSE_MAG", &
2690 248 : l_val=dft_control%rtp_control%apply_delta_pulse_mag)
2691 : CALL section_vals_val_get(rtp_section, "VELOCITY_GAUGE", &
2692 248 : l_val=dft_control%rtp_control%velocity_gauge)
2693 : CALL section_vals_val_get(rtp_section, "VG_COM_NL", &
2694 248 : l_val=dft_control%rtp_control%nl_gauge_transform)
2695 : CALL section_vals_val_get(rtp_section, "PERIODIC", &
2696 248 : l_val=dft_control%rtp_control%periodic)
2697 : CALL section_vals_val_get(rtp_section, "DENSITY_PROPAGATION", &
2698 248 : l_val=dft_control%rtp_control%linear_scaling)
2699 : CALL section_vals_val_get(rtp_section, "MCWEENY_MAX_ITER", &
2700 248 : i_val=dft_control%rtp_control%mcweeny_max_iter)
2701 : CALL section_vals_val_get(rtp_section, "ACCURACY_REFINEMENT", &
2702 248 : i_val=dft_control%rtp_control%acc_ref)
2703 : CALL section_vals_val_get(rtp_section, "MCWEENY_EPS", &
2704 248 : r_val=dft_control%rtp_control%mcweeny_eps)
2705 : CALL section_vals_val_get(rtp_section, "DELTA_PULSE_SCALE", &
2706 248 : r_val=dft_control%rtp_control%delta_pulse_scale)
2707 : CALL section_vals_val_get(rtp_section, "DELTA_PULSE_DIRECTION", &
2708 248 : i_vals=tmp)
2709 992 : dft_control%rtp_control%delta_pulse_direction = tmp
2710 : CALL section_vals_val_get(rtp_section, "SC_CHECK_START", &
2711 248 : i_val=dft_control%rtp_control%sc_check_start)
2712 248 : proj_mo_section => section_vals_get_subs_vals(rtp_section, "PRINT%PROJECTION_MO")
2713 248 : CALL section_vals_get(proj_mo_section, explicit=is_present)
2714 248 : IF (is_present) THEN
2715 4 : IF (dft_control%rtp_control%linear_scaling) &
2716 : CALL cp_abort(__LOCATION__, &
2717 : "You have defined a time dependent projection of mos, but "// &
2718 : "only the density matrix is propagated (DENSITY_PROPAGATION "// &
2719 : ".TRUE.). Please either use MO-based real time DFT or do not "// &
2720 0 : "define any PRINT%PROJECTION_MO section")
2721 4 : dft_control%rtp_control%is_proj_mo = .TRUE.
2722 : ELSE
2723 244 : dft_control%rtp_control%is_proj_mo = .FALSE.
2724 : END IF
2725 :
2726 248 : END SUBROUTINE read_rtp_section
2727 :
2728 : ! **************************************************************************************************
2729 : !> \brief Parses the BLOCK_LIST keywords from the ADMM section
2730 : !> \param admm_control ...
2731 : !> \param dft_section ...
2732 : ! **************************************************************************************************
2733 442 : SUBROUTINE read_admm_block_list(admm_control, dft_section)
2734 : TYPE(admm_control_type), POINTER :: admm_control
2735 : TYPE(section_vals_type), POINTER :: dft_section
2736 :
2737 : INTEGER :: irep, list_size, n_rep
2738 442 : INTEGER, DIMENSION(:), POINTER :: tmplist
2739 :
2740 442 : NULLIFY (tmplist)
2741 :
2742 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2743 442 : n_rep_val=n_rep)
2744 :
2745 938 : ALLOCATE (admm_control%blocks(n_rep))
2746 :
2747 478 : DO irep = 1, n_rep
2748 : CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%BLOCK_LIST", &
2749 36 : i_rep_val=irep, i_vals=tmplist)
2750 36 : list_size = SIZE(tmplist)
2751 108 : ALLOCATE (admm_control%blocks(irep)%list(list_size))
2752 650 : admm_control%blocks(irep)%list(:) = tmplist(:)
2753 : END DO
2754 :
2755 442 : END SUBROUTINE read_admm_block_list
2756 :
2757 : END MODULE cp_control_utils
|
