Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the dft section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_dft
15 : USE basis_set_types, ONLY: basis_sort_default,&
16 : basis_sort_zet
17 : USE bibliography, ONLY: &
18 : Andermatt2016, Andreussi2012, Andreussi2019, Avezac2005, Bengtsson1999, Blochl1995, &
19 : Brelaz1979, Chai2024a, Chai2025a, Fattebert2002, Guidon2010, Iannuzzi2006, Kunert2003, &
20 : Marek2025, Merlot2014, Perdew1981, VandeVondele2005b, Yin2017
21 : USE cp_output_handling, ONLY: add_last_numeric,&
22 : cp_print_key_section_create,&
23 : high_print_level,&
24 : low_print_level,&
25 : medium_print_level,&
26 : silent_print_level
27 : USE cp_spline_utils, ONLY: pw_interp,&
28 : spline3_nopbc_interp,&
29 : spline3_pbc_interp
30 : USE cp_units, ONLY: cp_unit_to_cp2k
31 : USE input_constants, ONLY: &
32 : admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
33 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
42 : do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
43 : kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
44 : numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, real_time_propagation, &
45 : rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, &
46 : rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
47 : rtp_bse_ham_g0w0, rtp_bse_ham_ks, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
48 : sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
49 : sccs_fattebert_gygi, sccs_saa_andreussi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, &
50 : sic_mauri_spz, sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, &
51 : use_mom_ref_user, use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, &
52 : weight_type_mass, weight_type_unit
53 : USE input_cp2k_almo, ONLY: create_almo_scf_section
54 : USE input_cp2k_as, ONLY: create_active_space_section
55 : USE input_cp2k_ec, ONLY: create_ec_section
56 : USE input_cp2k_exstate, ONLY: create_exstate_section
57 : USE input_cp2k_external, ONLY: create_ext_den_section,&
58 : create_ext_pot_section,&
59 : create_ext_vxc_section
60 : USE input_cp2k_field, ONLY: create_efield_section,&
61 : create_per_efield_section
62 : USE input_cp2k_harris, ONLY: create_harris_section
63 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section,&
64 : create_kpoints_section
65 : USE input_cp2k_loc, ONLY: create_localize_section
66 : USE input_cp2k_ls, ONLY: create_ls_scf_section
67 : USE input_cp2k_poisson, ONLY: create_poisson_section
68 : USE input_cp2k_print_dft, ONLY: create_print_dft_section
69 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
70 : USE input_cp2k_qs, ONLY: create_lrigpw_section,&
71 : create_qs_section
72 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
73 : USE input_cp2k_scf, ONLY: create_scf_section
74 : USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
75 : USE input_cp2k_transport, ONLY: create_transport_section
76 : USE input_cp2k_xas, ONLY: create_xas_section,&
77 : create_xas_tdp_section
78 : USE input_cp2k_xc, ONLY: create_xc_section
79 : USE input_keyword_types, ONLY: keyword_create,&
80 : keyword_release,&
81 : keyword_type
82 : USE input_section_types, ONLY: section_add_keyword,&
83 : section_add_subsection,&
84 : section_create,&
85 : section_release,&
86 : section_type
87 : USE input_val_types, ONLY: char_t,&
88 : integer_t,&
89 : lchar_t,&
90 : logical_t,&
91 : real_t
92 : USE kinds, ONLY: dp
93 : USE physcon, ONLY: evolt,&
94 : femtoseconds
95 : USE pw_spline_utils, ONLY: no_precond,&
96 : precond_spl3_1,&
97 : precond_spl3_2,&
98 : precond_spl3_3,&
99 : precond_spl3_aint,&
100 : precond_spl3_aint2
101 : USE string_utilities, ONLY: s2a
102 : #include "./base/base_uses.f90"
103 :
104 : IMPLICIT NONE
105 : PRIVATE
106 :
107 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
108 :
109 : PUBLIC :: create_dft_section
110 : PUBLIC :: create_bsse_section
111 : PUBLIC :: create_interp_section
112 : PUBLIC :: create_mgrid_section
113 :
114 : CONTAINS
115 :
116 : ! **************************************************************************************************
117 : !> \brief creates the dft section
118 : !> \param section the section to be created
119 : !> \author fawzi
120 : ! **************************************************************************************************
121 10502 : SUBROUTINE create_dft_section(section)
122 : TYPE(section_type), POINTER :: section
123 :
124 : TYPE(keyword_type), POINTER :: keyword
125 : TYPE(section_type), POINTER :: subsection
126 :
127 10502 : CPASSERT(.NOT. ASSOCIATED(section))
128 : CALL section_create(section, __LOCATION__, name="DFT", &
129 : description="Controls electronic-structure settings for Quickstep and related "// &
130 : "Gaussian-basis DFT methods.", &
131 10502 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
132 :
133 10502 : NULLIFY (keyword)
134 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", &
135 : description="Name of a basis-set library file, optionally including a path. "// &
136 : "This keyword can be repeated to search several basis-set files.", &
137 : usage="BASIS_SET_FILE_NAME <FILENAME>", &
138 : type_of_var=lchar_t, repeats=.TRUE., &
139 10502 : default_lc_val="BASIS_SET", n_var=1)
140 10502 : CALL section_add_keyword(section, keyword)
141 10502 : CALL keyword_release(keyword)
142 :
143 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
144 : description="Name of the pseudopotential library file, optionally including a path. "// &
145 : "The potential selected for each kind is set with KIND%POTENTIAL.", &
146 : usage="POTENTIAL_FILE_NAME <FILENAME>", &
147 10502 : default_lc_val="POTENTIAL")
148 10502 : CALL section_add_keyword(section, keyword)
149 10502 : CALL keyword_release(keyword)
150 :
151 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
152 : variants=["RESTART_FILE_NAME"], &
153 : description="Name of the wavefunction restart file, may include a path."// &
154 : " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
155 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
156 21004 : type_of_var=lchar_t)
157 10502 : CALL section_add_keyword(section, keyword)
158 10502 : CALL keyword_release(keyword)
159 :
160 : CALL keyword_create(keyword, __LOCATION__, &
161 : name="UKS", &
162 : variants=s2a("UNRESTRICTED_KOHN_SHAM", &
163 : "LSD", &
164 : "SPIN_POLARIZED"), &
165 : description="Requests a spin-polarized calculation using alpha "// &
166 : "and beta orbitals, i.e. no spin restriction is applied", &
167 : usage="LSD", &
168 : default_l_val=.FALSE., &
169 10502 : lone_keyword_l_val=.TRUE.)
170 10502 : CALL section_add_keyword(section, keyword)
171 10502 : CALL keyword_release(keyword)
172 : CALL keyword_create(keyword, __LOCATION__, &
173 : name="ROKS", &
174 : variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
175 : description="Requests a restricted open Kohn-Sham calculation", &
176 : usage="ROKS", &
177 : default_l_val=.FALSE., &
178 21004 : lone_keyword_l_val=.TRUE.)
179 10502 : CALL section_add_keyword(section, keyword)
180 10502 : CALL keyword_release(keyword)
181 : CALL keyword_create(keyword, __LOCATION__, &
182 : name="MULTIPLICITY", &
183 : variants=["MULTIP"], &
184 : description="Two times the total spin plus one. "// &
185 : "Specify 3 for a triplet, 4 for a quartet, "// &
186 : "and so on. Default is 1 (singlet) for an "// &
187 : "even number and 2 (doublet) for an odd number "// &
188 : "of electrons.", &
189 : usage="MULTIPLICITY 3", &
190 21004 : default_i_val=0) ! this default value is just a flag to get the above
191 10502 : CALL section_add_keyword(section, keyword)
192 10502 : CALL keyword_release(keyword)
193 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
194 : description="The total charge of the system", &
195 : usage="CHARGE -1", &
196 10502 : default_i_val=0)
197 10502 : CALL section_add_keyword(section, keyword)
198 10502 : CALL keyword_release(keyword)
199 :
200 : CALL keyword_create(keyword, __LOCATION__, &
201 : name="PLUS_U_METHOD", &
202 : description="Method employed for the calculation of the DFT+U contribution", &
203 : repeats=.FALSE., &
204 : enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
205 : enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges], &
206 : enum_desc=s2a("Method based on Lowdin population analysis "// &
207 : "(computationally expensive, since the diagonalization of the "// &
208 : "overlap matrix is required, but possibly more robust than Mulliken)", &
209 : "Method based on Mulliken population analysis using the net AO and "// &
210 : "overlap populations (computationally cheap method)", &
211 : "Method based on Mulliken gross orbital populations (GOP)"), &
212 : n_var=1, &
213 : default_i_val=plus_u_mulliken, &
214 10502 : usage="PLUS_U_METHOD Lowdin")
215 10502 : CALL section_add_keyword(section, keyword)
216 10502 : CALL keyword_release(keyword)
217 :
218 : CALL keyword_create(keyword, __LOCATION__, &
219 : name="RELAX_MULTIPLICITY", &
220 : variants=["RELAX_MULTIP"], &
221 : description="Tolerance in Hartrees. Do not enforce the occupation "// &
222 : "of alpha and beta MOs due to the initially "// &
223 : "defined multiplicity, but rather follow the Aufbau principle. "// &
224 : "A value greater than zero activates this option. "// &
225 : "If alpha/beta MOs differ in energy less than this tolerance, "// &
226 : "then alpha-MO occupation is preferred even if it is higher "// &
227 : "in energy (within the tolerance). "// &
228 : "Such spin-symmetry broken (spin-polarized) occupation is used "// &
229 : "as SCF input, which (is assumed to) bias the SCF "// &
230 : "towards a spin-polarized solution. "// &
231 : "Thus, larger tolerance increases chances of ending up "// &
232 : "with spin-polarization. "// &
233 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
234 : "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
235 : "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
236 : "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
237 : "and may raise errors when used with OT. "// &
238 : "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
239 : usage="RELAX_MULTIPLICITY 0.00001", &
240 : repeats=.FALSE., &
241 21004 : default_r_val=0.0_dp)
242 10502 : CALL section_add_keyword(section, keyword)
243 10502 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
246 : description="Read the grid size for subcell generation in the construction of "// &
247 : "neighbor lists.", usage="SUBCELLS 1.5", &
248 10502 : n_var=1, default_r_val=2.0_dp)
249 10502 : CALL section_add_keyword(section, keyword)
250 10502 : CALL keyword_release(keyword)
251 :
252 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
253 : description="Specify type and size of automatically generated auxiliary "// &
254 : "(RI) basis sets. Exactly two arguments are required for this option. "// &
255 : "The first argument of basis type should be one of the following: "// &
256 : "`RI_AUX`, `AUX_FIT`, `LRI_AUX`, `P_LRI_AUX`, `RI_HXC`, `RI_XAS`, or "// &
257 : "`RI_HFX`. The second argument of basis size should be one of the "// &
258 : "following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
259 : "using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
260 : "as written here).", &
261 : usage="AUTO_BASIS {basis_type} {basis_size}", &
262 31506 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
263 10502 : CALL section_add_keyword(section, keyword)
264 10502 : CALL keyword_release(keyword)
265 :
266 : CALL keyword_create(keyword, __LOCATION__, &
267 : name="SURFACE_DIPOLE_CORRECTION", &
268 : variants=s2a("SURFACE_DIPOLE", &
269 : "SURF_DIP"), &
270 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
271 : "the electrostatic potential with "// &
272 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
273 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
274 : usage="SURF_DIP", &
275 : default_l_val=.FALSE., &
276 : lone_keyword_l_val=.TRUE., &
277 21004 : citations=[Bengtsson1999])
278 10502 : CALL section_add_keyword(section, keyword)
279 10502 : CALL keyword_release(keyword)
280 :
281 : CALL keyword_create(keyword, __LOCATION__, &
282 : name="SURF_DIP_DIR", &
283 : description="Cartesian axis parallel to surface normal.", &
284 : enum_c_vals=s2a("X", "Y", "Z"), &
285 : enum_i_vals=[1, 2, 3], &
286 : enum_desc=s2a("Along x", "Along y", "Along z"), &
287 : n_var=1, &
288 : default_i_val=3, &
289 10502 : usage="SURF_DIP_DIR Z")
290 10502 : CALL section_add_keyword(section, keyword)
291 10502 : CALL keyword_release(keyword)
292 :
293 : CALL keyword_create(keyword, __LOCATION__, &
294 : name="SURF_DIP_POS", &
295 : description="This keyword assigns an user defined position in Angstroms "// &
296 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
297 : "The default value is -1.0_dp which appplies the correction at a position "// &
298 : "that has minimum electron density on the grid.", &
299 : usage="SURF_DIP_POS -1.0_dp", &
300 10502 : default_r_val=-1.0_dp)
301 10502 : CALL section_add_keyword(section, keyword)
302 10502 : CALL keyword_release(keyword)
303 :
304 : CALL keyword_create(keyword, __LOCATION__, &
305 : name="SURF_DIP_SWITCH", &
306 : description="WARNING: Experimental feature under development that will help the "// &
307 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
308 : "surface dipole correction is switched off if the calculation does not converge in "// &
309 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
310 : "The default value is .FALSE.", &
311 : usage="SURF_DIP_SWITCH .TRUE.", &
312 : default_l_val=.FALSE., &
313 10502 : lone_keyword_l_val=.TRUE.)
314 10502 : CALL section_add_keyword(section, keyword)
315 10502 : CALL keyword_release(keyword)
316 :
317 : CALL keyword_create(keyword, __LOCATION__, &
318 : name="CORE_CORR_DIP", &
319 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
320 : "correction is switched on, presence of this keyword will adjust electron "// &
321 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
322 : "The default value is .FALSE.", &
323 : usage="CORE_CORR_DIP .TRUE.", &
324 : default_l_val=.FALSE., &
325 10502 : lone_keyword_l_val=.TRUE.)
326 10502 : CALL section_add_keyword(section, keyword)
327 10502 : CALL keyword_release(keyword)
328 :
329 : CALL keyword_create(keyword, __LOCATION__, &
330 : name="SORT_BASIS", &
331 : description="Sorts basis functions according to a selected criterion. "// &
332 : "Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.", &
333 : enum_c_vals=s2a("DEFAULT", "EXP"), &
334 : enum_i_vals=[basis_sort_default, basis_sort_zet], &
335 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
336 : default_i_val=basis_sort_default, &
337 10502 : usage="SORT_BASIS EXP")
338 10502 : CALL section_add_keyword(section, keyword)
339 10502 : CALL keyword_release(keyword)
340 :
341 10502 : NULLIFY (subsection)
342 10502 : CALL create_scf_section(subsection)
343 10502 : CALL section_add_subsection(section, subsection)
344 10502 : CALL section_release(subsection)
345 :
346 10502 : CALL create_ls_scf_section(subsection)
347 10502 : CALL section_add_subsection(section, subsection)
348 10502 : CALL section_release(subsection)
349 :
350 10502 : CALL create_almo_scf_section(subsection)
351 10502 : CALL section_add_subsection(section, subsection)
352 10502 : CALL section_release(subsection)
353 :
354 10502 : CALL create_kg_section(subsection)
355 10502 : CALL section_add_subsection(section, subsection)
356 10502 : CALL section_release(subsection)
357 :
358 10502 : CALL create_harris_section(subsection)
359 10502 : CALL section_add_subsection(section, subsection)
360 10502 : CALL section_release(subsection)
361 :
362 10502 : CALL create_ec_section(subsection)
363 10502 : CALL section_add_subsection(section, subsection)
364 10502 : CALL section_release(subsection)
365 :
366 10502 : CALL create_exstate_section(subsection)
367 10502 : CALL section_add_subsection(section, subsection)
368 10502 : CALL section_release(subsection)
369 :
370 10502 : CALL create_admm_section(subsection)
371 10502 : CALL section_add_subsection(section, subsection)
372 10502 : CALL section_release(subsection)
373 :
374 10502 : CALL create_qs_section(subsection)
375 10502 : CALL section_add_subsection(section, subsection)
376 10502 : CALL section_release(subsection)
377 :
378 10502 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
379 10502 : CALL section_add_subsection(section, subsection)
380 10502 : CALL section_release(subsection)
381 :
382 10502 : CALL create_xc_section(subsection)
383 10502 : CALL section_add_subsection(section, subsection)
384 10502 : CALL section_release(subsection)
385 :
386 10502 : CALL create_relativistic_section(subsection)
387 10502 : CALL section_add_subsection(section, subsection)
388 10502 : CALL section_release(subsection)
389 :
390 10502 : CALL create_sic_section(subsection)
391 10502 : CALL section_add_subsection(section, subsection)
392 10502 : CALL section_release(subsection)
393 :
394 10502 : CALL create_low_spin_roks_section(subsection)
395 10502 : CALL section_add_subsection(section, subsection)
396 10502 : CALL section_release(subsection)
397 :
398 10502 : CALL create_efield_section(subsection)
399 10502 : CALL section_add_subsection(section, subsection)
400 10502 : CALL section_release(subsection)
401 :
402 10502 : CALL create_per_efield_section(subsection)
403 10502 : CALL section_add_subsection(section, subsection)
404 10502 : CALL section_release(subsection)
405 :
406 10502 : CALL create_ext_pot_section(subsection)
407 10502 : CALL section_add_subsection(section, subsection)
408 10502 : CALL section_release(subsection)
409 :
410 10502 : CALL create_transport_section(subsection)
411 10502 : CALL section_add_subsection(section, subsection)
412 10502 : CALL section_release(subsection)
413 :
414 : ! ZMP sections to include the external density or v_xc potential
415 10502 : CALL create_ext_den_section(subsection)
416 10502 : CALL section_add_subsection(section, subsection)
417 10502 : CALL section_release(subsection)
418 :
419 10502 : CALL create_ext_vxc_section(subsection)
420 10502 : CALL section_add_subsection(section, subsection)
421 10502 : CALL section_release(subsection)
422 :
423 10502 : CALL create_poisson_section(subsection)
424 10502 : CALL section_add_subsection(section, subsection)
425 10502 : CALL section_release(subsection)
426 :
427 10502 : CALL create_kpoints_section(subsection)
428 10502 : CALL section_add_subsection(section, subsection)
429 10502 : CALL section_release(subsection)
430 :
431 10502 : CALL create_kpoint_set_section(subsection)
432 10502 : CALL section_add_subsection(section, subsection)
433 10502 : CALL section_release(subsection)
434 :
435 10502 : CALL create_implicit_solv_section(subsection)
436 10502 : CALL section_add_subsection(section, subsection)
437 10502 : CALL section_release(subsection)
438 :
439 10502 : CALL create_density_fitting_section(subsection)
440 10502 : CALL section_add_subsection(section, subsection)
441 10502 : CALL section_release(subsection)
442 :
443 10502 : CALL create_xas_section(subsection)
444 10502 : CALL section_add_subsection(section, subsection)
445 10502 : CALL section_release(subsection)
446 :
447 10502 : CALL create_xas_tdp_section(subsection)
448 10502 : CALL section_add_subsection(section, subsection)
449 10502 : CALL section_release(subsection)
450 :
451 10502 : CALL create_localize_section(subsection)
452 10502 : CALL section_add_subsection(section, subsection)
453 10502 : CALL section_release(subsection)
454 :
455 10502 : CALL create_rtp_section(subsection)
456 10502 : CALL section_add_subsection(section, subsection)
457 10502 : CALL section_release(subsection)
458 :
459 10502 : CALL create_print_dft_section(subsection)
460 10502 : CALL section_add_subsection(section, subsection)
461 10502 : CALL section_release(subsection)
462 :
463 10502 : CALL create_sccs_section(subsection)
464 10502 : CALL section_add_subsection(section, subsection)
465 10502 : CALL section_release(subsection)
466 :
467 10502 : CALL create_active_space_section(subsection)
468 10502 : CALL section_add_subsection(section, subsection)
469 10502 : CALL section_release(subsection)
470 :
471 10502 : CALL create_dft_smeagol_section(subsection)
472 10502 : CALL section_add_subsection(section, subsection)
473 10502 : CALL section_release(subsection)
474 :
475 10502 : CALL create_hairy_probes_section(subsection)
476 10502 : CALL section_add_subsection(section, subsection)
477 10502 : CALL section_release(subsection)
478 :
479 10502 : CALL create_pcc_section(subsection)
480 10502 : CALL section_add_subsection(section, subsection)
481 10502 : CALL section_release(subsection)
482 :
483 10502 : CALL create_paep_section(subsection)
484 10502 : CALL section_add_subsection(section, subsection)
485 10502 : CALL section_release(subsection)
486 :
487 10502 : END SUBROUTINE create_dft_section
488 :
489 : ! **************************************************************************************************
490 : !> \brief Hairy Probe DFT Model
491 : !> \param section ...
492 : !> \author Margherita Buraschi
493 : ! **************************************************************************************************
494 :
495 10502 : SUBROUTINE create_hairy_probes_section(section)
496 : TYPE(section_type), POINTER :: section
497 :
498 : TYPE(keyword_type), POINTER :: keyword
499 :
500 10502 : NULLIFY (keyword)
501 10502 : CPASSERT(.NOT. ASSOCIATED(section))
502 : CALL section_create(section, __LOCATION__, &
503 : name="HAIRY_PROBES", &
504 : description="Sets up a Hairy Probe calculation. ", &
505 10502 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
506 :
507 : CALL keyword_create(keyword, __LOCATION__, &
508 : name="_SECTION_PARAMETERS_", &
509 : description="Controls the activation of hairy probe", &
510 : usage="&HAIRY_PROBES ON", &
511 : default_l_val=.FALSE., &
512 10502 : lone_keyword_l_val=.TRUE.)
513 10502 : CALL section_add_keyword(section, keyword)
514 10502 : CALL keyword_release(keyword)
515 :
516 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_IDS", &
517 : description="Indexes of the atoms to which the probes are attached.", &
518 : usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
519 10502 : type_of_var=integer_t, n_var=-1)
520 10502 : CALL section_add_keyword(section, keyword)
521 10502 : CALL keyword_release(keyword)
522 :
523 : CALL keyword_create(keyword, __LOCATION__, name="T", &
524 : description="Electronic temperature [K]", &
525 : usage="T <REAL>", &
526 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
527 10502 : unit_str="K")
528 10502 : CALL section_add_keyword(section, keyword)
529 10502 : CALL keyword_release(keyword)
530 :
531 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
532 : description="Chemical potential of the electrons in the probes [eV] ", &
533 : usage="MU <REAL>", &
534 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
535 10502 : unit_str="eV")
536 10502 : CALL section_add_keyword(section, keyword)
537 10502 : CALL keyword_release(keyword)
538 :
539 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
540 : description="Parameter for solution probes ", &
541 : usage="ALPHA <REAL>", &
542 10502 : default_r_val=1.0_dp)
543 10502 : CALL section_add_keyword(section, keyword)
544 10502 : CALL keyword_release(keyword)
545 :
546 : CALL keyword_create(keyword, __LOCATION__, name="EPS_HP", &
547 : description=" Tolerance for accuracy checks on occupation numbers "// &
548 : "calculated using hair-probes. ", &
549 : usage="EPS_HP <REAL>", &
550 10502 : default_r_val=1.0E-5_dp)
551 10502 : CALL section_add_keyword(section, keyword)
552 10502 : CALL keyword_release(keyword)
553 10502 : END SUBROUTINE create_hairy_probes_section
554 : !####################################################################################
555 :
556 : ! **************************************************************************************************
557 : !> \brief Implicit Solvation Model
558 : !> \param section ...
559 : !> \author tlaino
560 : ! **************************************************************************************************
561 10502 : SUBROUTINE create_implicit_solv_section(section)
562 : TYPE(section_type), POINTER :: section
563 :
564 : TYPE(keyword_type), POINTER :: keyword
565 : TYPE(section_type), POINTER :: print_key, subsection
566 :
567 10502 : NULLIFY (keyword, subsection, print_key)
568 10502 : CPASSERT(.NOT. ASSOCIATED(section))
569 : CALL section_create(section, __LOCATION__, name="SCRF", &
570 : description="Adds an implicit solvation model to the DFT calculation."// &
571 : " Know also as Self Consistent Reaction Field.", &
572 10502 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
573 :
574 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
575 : description="Value of the dielectric constant outside the sphere", &
576 : usage="EPS_OUT <REAL>", &
577 10502 : default_r_val=1.0_dp)
578 10502 : CALL section_add_keyword(section, keyword)
579 10502 : CALL keyword_release(keyword)
580 :
581 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
582 : description="Maximum value of L used in the multipole expansion", &
583 : usage="LMAX <INTEGER>", &
584 10502 : default_i_val=3)
585 10502 : CALL section_add_keyword(section, keyword)
586 10502 : CALL keyword_release(keyword)
587 :
588 10502 : CALL create_sphere_section(subsection)
589 10502 : CALL section_add_subsection(section, subsection)
590 10502 : CALL section_release(subsection)
591 :
592 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
593 : description="Controls the printing basic info about the method", &
594 10502 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
595 10502 : CALL section_add_subsection(section, print_key)
596 10502 : CALL section_release(print_key)
597 :
598 10502 : END SUBROUTINE create_implicit_solv_section
599 :
600 : ! **************************************************************************************************
601 : !> \brief Create Sphere cavity
602 : !> \param section ...
603 : !> \author tlaino
604 : ! **************************************************************************************************
605 10502 : SUBROUTINE create_sphere_section(section)
606 : TYPE(section_type), POINTER :: section
607 :
608 : TYPE(keyword_type), POINTER :: keyword
609 : TYPE(section_type), POINTER :: subsection
610 :
611 10502 : NULLIFY (keyword, subsection)
612 10502 : CPASSERT(.NOT. ASSOCIATED(section))
613 : CALL section_create(section, __LOCATION__, name="SPHERE", &
614 : description="Treats the implicit solvent environment like a sphere", &
615 10502 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
616 :
617 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
618 : description="Value of the spherical cavity in the dielectric medium", &
619 : usage="RADIUS <REAL>", &
620 : unit_str="angstrom", &
621 10502 : type_of_var=real_t)
622 10502 : CALL section_add_keyword(section, keyword)
623 10502 : CALL keyword_release(keyword)
624 :
625 10502 : CALL create_center_section(subsection)
626 10502 : CALL section_add_subsection(section, subsection)
627 10502 : CALL section_release(subsection)
628 :
629 10502 : END SUBROUTINE create_sphere_section
630 :
631 : ! **************************************************************************************************
632 : !> \brief ...
633 : !> \param section ...
634 : !> \author tlaino
635 : ! **************************************************************************************************
636 10502 : SUBROUTINE create_center_section(section)
637 : TYPE(section_type), POINTER :: section
638 :
639 : TYPE(keyword_type), POINTER :: keyword
640 :
641 10502 : NULLIFY (keyword)
642 10502 : CPASSERT(.NOT. ASSOCIATED(section))
643 : CALL section_create(section, __LOCATION__, name="CENTER", &
644 : description="Defines the center of the sphere.", &
645 10502 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
646 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
647 : description="Coordinates of the center of the sphere", &
648 : usage="XYZ <REAL> <REAL> <REAL>", &
649 : unit_str="angstrom", &
650 10502 : type_of_var=real_t, n_var=3)
651 10502 : CALL section_add_keyword(section, keyword)
652 10502 : CALL keyword_release(keyword)
653 :
654 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
655 : description="Defines a list of atoms to define the center of the sphere", &
656 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
657 10502 : type_of_var=integer_t, n_var=-1)
658 10502 : CALL section_add_keyword(section, keyword)
659 10502 : CALL keyword_release(keyword)
660 :
661 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
662 : description="Defines the weight used to define the center of the sphere"// &
663 : " (if ATOM_LIST is provided)", &
664 : usage="WEIGHT_TYPE (UNIT|MASS)", &
665 : enum_c_vals=["UNIT", "MASS"], &
666 : enum_i_vals=[weight_type_unit, weight_type_mass], &
667 31506 : default_i_val=weight_type_unit)
668 10502 : CALL section_add_keyword(section, keyword)
669 10502 : CALL keyword_release(keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
672 : description="Specify if the center of the sphere should be fixed or"// &
673 : " allowed to move", &
674 : usage="FIXED <LOGICAL>", &
675 10502 : default_l_val=.TRUE.)
676 10502 : CALL section_add_keyword(section, keyword)
677 10502 : CALL keyword_release(keyword)
678 :
679 10502 : END SUBROUTINE create_center_section
680 :
681 : ! **************************************************************************************************
682 : !> \brief ...
683 : !> \param section ...
684 : ! **************************************************************************************************
685 10502 : SUBROUTINE create_admm_section(section)
686 : TYPE(section_type), POINTER :: section
687 :
688 : TYPE(keyword_type), POINTER :: keyword
689 :
690 10502 : NULLIFY (keyword)
691 10502 : CPASSERT(.NOT. ASSOCIATED(section))
692 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
693 : description="Controls the auxiliary density matrix method (ADMM), which evaluates "// &
694 : "Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction.", &
695 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
696 21004 : citations=[Guidon2010])
697 :
698 : CALL keyword_create( &
699 : keyword, __LOCATION__, &
700 : name="ADMM_TYPE", &
701 : description="Named ADMM variant from the literature. This shortcut sets METHOD, "// &
702 : "ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.", &
703 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
704 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
705 : "ADMM1 method from Guidon2010", &
706 : "ADMM2 method from Guidon2010", &
707 : "ADMMS method from Merlot2014", &
708 : "ADMMP method from Merlot2014", &
709 : "ADMMQ method from Merlot2014"), &
710 : enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
711 : default_i_val=no_admm_type, &
712 31506 : citations=[Guidon2010, Merlot2014])
713 10502 : CALL section_add_keyword(section, keyword)
714 10502 : CALL keyword_release(keyword)
715 :
716 : CALL keyword_create( &
717 : keyword, __LOCATION__, &
718 : name="ADMM_PURIFICATION_METHOD", &
719 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
720 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
721 : enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
722 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
723 : do_admm_purify_mcweeny, do_admm_purify_none_dm], &
724 : enum_desc=s2a("Do not apply any purification", &
725 : "Perform purification via general Cauchy representation", &
726 : "Perform purification via Cauchy representation in occupied subspace", &
727 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
728 : "Calculate MO derivatives via Cauchy representation by inversion", &
729 : "Perform original McWeeny purification via matrix multiplications", &
730 : "Do not apply any purification, works directly with density matrix"), &
731 10502 : default_i_val=do_admm_purify_mo_diag)
732 10502 : CALL section_add_keyword(section, keyword)
733 10502 : CALL keyword_release(keyword)
734 :
735 : CALL keyword_create( &
736 : keyword, __LOCATION__, &
737 : name="METHOD", &
738 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
739 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
740 : "CHARGE_CONSTRAINED_PROJECTION"), &
741 : enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
742 : do_admm_charge_constrained_projection], &
743 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
744 : "Construct auxiliary density from a blocked Fock matrix,"// &
745 : " but use the original matrix for purification.", &
746 : "Construct auxiliary density from a blocked Fock matrix.", &
747 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
748 10502 : default_i_val=do_admm_basis_projection)
749 10502 : CALL section_add_keyword(section, keyword)
750 10502 : CALL keyword_release(keyword)
751 :
752 : CALL keyword_create( &
753 : keyword, __LOCATION__, &
754 : name="EXCH_SCALING_MODEL", &
755 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
756 : enum_c_vals=s2a("NONE", "MERLOT"), &
757 : enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
758 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
759 : "Exchange scaling according to Merlot (2014)"), &
760 10502 : default_i_val=do_admm_exch_scaling_none)
761 10502 : CALL section_add_keyword(section, keyword)
762 10502 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create( &
765 : keyword, __LOCATION__, &
766 : name="EXCH_CORRECTION_FUNC", &
767 : description="Exchange functional used for the ADMM correction. It should be chosen consistently "// &
768 : "with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.", &
769 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
770 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
771 : enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
772 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
773 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
774 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
775 : do_admm_aux_exch_func_sx_libxc], &
776 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
777 : "Use PBEX functional for exchange correction.", &
778 : "No correction: X(D)-x(d)-> 0.", &
779 : "Use OPTX functional for exchange correction.", &
780 : "Use Becke88X functional for exchange correction.", &
781 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
782 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
783 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
784 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
785 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
786 10502 : default_i_val=do_admm_aux_exch_func_default)
787 10502 : CALL section_add_keyword(section, keyword)
788 10502 : CALL keyword_release(keyword)
789 :
790 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
791 : description="OPTX a1 coefficient", &
792 10502 : default_r_val=1.05151_dp)
793 10502 : CALL section_add_keyword(section, keyword)
794 10502 : CALL keyword_release(keyword)
795 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
796 : description="OPTX a2 coefficient", &
797 10502 : default_r_val=1.43169_dp)
798 10502 : CALL section_add_keyword(section, keyword)
799 10502 : CALL keyword_release(keyword)
800 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
801 : description="OPTX gamma coefficient", &
802 10502 : default_r_val=0.006_dp)
803 10502 : CALL section_add_keyword(section, keyword)
804 10502 : CALL keyword_release(keyword)
805 :
806 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
807 : description="Specifies a list of atoms.", &
808 : usage="BLOCK_LIST {integer} {integer} .. {integer}", &
809 10502 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
810 10502 : CALL section_add_keyword(section, keyword)
811 10502 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
814 : description="Define accuracy of DBCSR operations", &
815 10502 : usage="EPS_FILTER", default_r_val=0.0_dp)
816 10502 : CALL section_add_keyword(section, keyword)
817 10502 : CALL keyword_release(keyword)
818 :
819 10502 : END SUBROUTINE create_admm_section
820 :
821 : ! **************************************************************************************************
822 : !> \brief ...
823 : !> \param section ...
824 : ! **************************************************************************************************
825 10502 : SUBROUTINE create_density_fitting_section(section)
826 : TYPE(section_type), POINTER :: section
827 :
828 : TYPE(keyword_type), POINTER :: keyword
829 : TYPE(section_type), POINTER :: print_key
830 :
831 10502 : NULLIFY (keyword, print_key)
832 10502 : CPASSERT(.NOT. ASSOCIATED(section))
833 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
834 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
835 : "atomic point charges (DDAPC) charges)", &
836 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
837 21004 : citations=[Blochl1995])
838 :
839 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
840 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
841 : usage="NUM_GAUSS {integer}", &
842 10502 : n_var=1, type_of_var=integer_t, default_i_val=3)
843 10502 : CALL section_add_keyword(section, keyword)
844 10502 : CALL keyword_release(keyword)
845 :
846 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
847 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
848 : usage="PFACTOR {real}", &
849 10502 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
850 10502 : CALL section_add_keyword(section, keyword)
851 10502 : CALL keyword_release(keyword)
852 :
853 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
854 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
855 : " obtained with the progression factor.", &
856 : usage="MIN_RADIUS {real}", &
857 10502 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
858 10502 : CALL section_add_keyword(section, keyword)
859 10502 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
862 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
863 : " of this keyword disables all other keywords of this section.", &
864 : usage="RADII {real} {real} .. {real}", &
865 10502 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
866 10502 : CALL section_add_keyword(section, keyword)
867 10502 : CALL keyword_release(keyword)
868 :
869 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
870 : description="Cutoff for charge fit in G-space.", &
871 : usage="GCUT {real}", &
872 10502 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
873 10502 : CALL section_add_keyword(section, keyword)
874 10502 : CALL keyword_release(keyword)
875 :
876 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
877 : description="Controls the printing of basic information during the run", &
878 10502 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
879 :
880 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
881 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
882 : usage="CONDITION_NUMBER <LOGICAL>", &
883 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
884 10502 : CALL section_add_keyword(print_key, keyword)
885 10502 : CALL keyword_release(keyword)
886 :
887 10502 : CALL section_add_subsection(section, print_key)
888 10502 : CALL section_release(print_key)
889 :
890 10502 : END SUBROUTINE create_density_fitting_section
891 :
892 : ! **************************************************************************************************
893 : !> \brief creates the input section for the relativistic part
894 : !> \param section the section to create
895 : !> \author jens
896 : ! **************************************************************************************************
897 10502 : SUBROUTINE create_relativistic_section(section)
898 : TYPE(section_type), POINTER :: section
899 :
900 : TYPE(keyword_type), POINTER :: keyword
901 :
902 10502 : CPASSERT(.NOT. ASSOCIATED(section))
903 : CALL section_create(section, __LOCATION__, name="relativistic", &
904 : description="parameters needed and setup for relativistic calculations", &
905 10502 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
906 :
907 10502 : NULLIFY (keyword)
908 :
909 : CALL keyword_create(keyword, __LOCATION__, name="method", &
910 : description="type of relativistic correction used", &
911 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
912 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
913 : enum_i_vals=[rel_none, rel_dkh, rel_zora], &
914 : enum_desc=s2a("Use no relativistic correction", &
915 : "Use Douglas-Kroll-Hess method", &
916 10502 : "Use ZORA method"))
917 10502 : CALL section_add_keyword(section, keyword)
918 10502 : CALL keyword_release(keyword)
919 :
920 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
921 : description="The order of the DKH transformation ", &
922 10502 : usage="DKH_order 2", default_i_val=2)
923 10502 : CALL section_add_keyword(section, keyword)
924 10502 : CALL keyword_release(keyword)
925 :
926 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
927 : description="Type of ZORA method to be used", &
928 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
929 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
930 : enum_desc=s2a("Full ZORA method (not implemented)", &
931 : "ZORA with atomic model potential", &
932 : "Scaled ZORA with atomic model potential"), &
933 10502 : enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
934 10502 : CALL section_add_keyword(section, keyword)
935 10502 : CALL keyword_release(keyword)
936 :
937 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
938 : description="Type of DKH transformation", &
939 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
940 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
941 : enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
942 : enum_desc=s2a("Use full matrix transformation", &
943 : "Use transformation blocked by molecule", &
944 10502 : "Use atomic blocks"))
945 10502 : CALL section_add_keyword(section, keyword)
946 10502 : CALL keyword_release(keyword)
947 :
948 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
949 : description="The minimal atomic number considered for atom transformation", &
950 10502 : usage="z_cutoff 50", default_i_val=1)
951 10502 : CALL section_add_keyword(section, keyword)
952 10502 : CALL keyword_release(keyword)
953 :
954 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
955 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
956 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
957 : enum_c_vals=s2a("FULL", "ERFC"), &
958 10502 : enum_i_vals=[rel_pot_full, rel_pot_erfc])
959 10502 : CALL section_add_keyword(section, keyword)
960 10502 : CALL keyword_release(keyword)
961 :
962 10502 : END SUBROUTINE create_relativistic_section
963 :
964 : ! **************************************************************************************************
965 : !> \brief creates the KG section
966 : !> \param section ...
967 : !> \author Martin Haeufel [2012.07]
968 : ! **************************************************************************************************
969 10502 : SUBROUTINE create_kg_section(section)
970 : TYPE(section_type), POINTER :: section
971 :
972 : TYPE(keyword_type), POINTER :: keyword
973 : TYPE(section_type), POINTER :: print_key, subsection
974 :
975 10502 : CPASSERT(.NOT. ASSOCIATED(section))
976 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
977 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
978 : " into molecular subunits", &
979 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
980 42008 : citations=[Iannuzzi2006, Brelaz1979, Andermatt2016])
981 :
982 10502 : NULLIFY (keyword, subsection, print_key)
983 :
984 : ! add a XC section
985 10502 : CALL create_xc_section(subsection)
986 10502 : CALL section_add_subsection(section, subsection)
987 10502 : CALL section_release(subsection)
988 :
989 : ! add LRI section
990 10502 : CALL create_lrigpw_section(subsection)
991 10502 : CALL section_add_subsection(section, subsection)
992 10502 : CALL section_release(subsection)
993 :
994 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
995 : description="Which algorithm to use for coloring.", &
996 : usage="COLORING_METHOD GREEDY", &
997 : default_i_val=kg_color_dsatur, &
998 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
999 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
1000 : "Greedy, fast coloring, less accurate"), &
1001 10502 : enum_i_vals=[kg_color_dsatur, kg_color_greedy])
1002 10502 : CALL section_add_keyword(section, keyword)
1003 10502 : CALL keyword_release(keyword)
1004 :
1005 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
1006 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
1007 : usage="TNADD_METHOD ATOMIC", &
1008 : default_i_val=kg_tnadd_embed, &
1009 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
1010 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
1011 : "Use full embedding potential with RI density fitting", &
1012 : "Use sum of atomic model potentials", &
1013 : "Do not use kinetic energy embedding"), &
1014 10502 : enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
1015 10502 : CALL section_add_keyword(section, keyword)
1016 10502 : CALL keyword_release(keyword)
1017 :
1018 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
1019 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1020 : usage="INTEGRATION_GRID MEDIUM", &
1021 10502 : default_c_val="MEDIUM")
1022 10502 : CALL section_add_keyword(section, keyword)
1023 10502 : CALL keyword_release(keyword)
1024 :
1025 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1026 : description="Print section", &
1027 10502 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1028 :
1029 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
1030 : description="Controls the printing of the neighbor lists.", &
1031 10502 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1032 :
1033 : CALL keyword_create(keyword, __LOCATION__, &
1034 : name="SAB_ORB_FULL", &
1035 : description="Activates the printing of the full orbital "// &
1036 : "orbital neighbor lists.", &
1037 : default_l_val=.FALSE., &
1038 10502 : lone_keyword_l_val=.TRUE.)
1039 10502 : CALL section_add_keyword(print_key, keyword)
1040 10502 : CALL keyword_release(keyword)
1041 :
1042 : CALL keyword_create(keyword, __LOCATION__, &
1043 : name="SAB_ORB_MOLECULAR", &
1044 : description="Activates the printing of the orbital "// &
1045 : "orbital neighbor lists for molecular subsets.", &
1046 : default_l_val=.FALSE., &
1047 10502 : lone_keyword_l_val=.TRUE.)
1048 10502 : CALL section_add_keyword(print_key, keyword)
1049 10502 : CALL keyword_release(keyword)
1050 :
1051 : CALL keyword_create(keyword, __LOCATION__, &
1052 : name="SAC_KIN", &
1053 : description="Activates the printing of the orbital "// &
1054 : "atomic potential neighbor list.", &
1055 : default_l_val=.FALSE., &
1056 10502 : lone_keyword_l_val=.TRUE.)
1057 10502 : CALL section_add_keyword(print_key, keyword)
1058 10502 : CALL keyword_release(keyword)
1059 :
1060 10502 : CALL section_add_subsection(subsection, print_key)
1061 10502 : CALL section_release(print_key)
1062 :
1063 10502 : CALL section_add_subsection(section, subsection)
1064 10502 : CALL section_release(subsection)
1065 :
1066 10502 : END SUBROUTINE create_kg_section
1067 :
1068 : ! **************************************************************************************************
1069 : !> \brief Create the BSSE section for counterpoise correction
1070 : !> \param section the section to create
1071 : !> \author teo
1072 : ! **************************************************************************************************
1073 10486 : SUBROUTINE create_bsse_section(section)
1074 : TYPE(section_type), POINTER :: section
1075 :
1076 : TYPE(keyword_type), POINTER :: keyword
1077 : TYPE(section_type), POINTER :: subsection
1078 :
1079 10486 : CPASSERT(.NOT. ASSOCIATED(section))
1080 : CALL section_create(section, __LOCATION__, name="BSSE", &
1081 : description="This section is used to set up the BSSE calculation. "// &
1082 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1083 : "with the GHOST keyword specified, in addition to the other required fields.", &
1084 10486 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1085 :
1086 10486 : NULLIFY (keyword, subsection)
1087 : ! FRAGMENT SECTION
1088 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
1089 : description="Specify the atom number belonging to this fragment.", &
1090 10486 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1091 :
1092 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1093 : description="Specifies a list of atoms.", &
1094 : usage="LIST {integer} {integer} .. {integer}", &
1095 10486 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
1096 10486 : CALL section_add_keyword(subsection, keyword)
1097 10486 : CALL keyword_release(keyword)
1098 :
1099 10486 : CALL section_add_subsection(section, subsection)
1100 10486 : CALL section_release(subsection)
1101 :
1102 : ! CONFIGURATION SECTION
1103 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
1104 : description="Specify additional parameters for the combinatorial configurations. "// &
1105 : "Use this section to manually specify charge and multiplicity of the fragments "// &
1106 : "and their combinations.", &
1107 10486 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1108 :
1109 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
1110 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1111 : "1 specifies the respective fragment as used, 0 as unused.", &
1112 : usage="GLB_CONF {integer} {integer} .. {integer}", &
1113 10486 : n_var=-1, type_of_var=integer_t)
1114 10486 : CALL section_add_keyword(subsection, keyword)
1115 10486 : CALL keyword_release(keyword)
1116 :
1117 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
1118 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1119 : "1 specifies the respective fragment as real, 0 as ghost.", &
1120 : usage="SUB_CONF {integer} {integer} .. {integer}", &
1121 10486 : n_var=-1, type_of_var=integer_t)
1122 10486 : CALL section_add_keyword(subsection, keyword)
1123 10486 : CALL keyword_release(keyword)
1124 :
1125 : CALL keyword_create(keyword, __LOCATION__, &
1126 : name="MULTIPLICITY", &
1127 : variants=["MULTIP"], &
1128 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1129 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1130 : "even number and 2 (doublet) for an odd number of electrons.", &
1131 : usage="MULTIPLICITY 3", &
1132 20972 : default_i_val=0) ! this default value is just a flag to get the above
1133 10486 : CALL section_add_keyword(subsection, keyword)
1134 10486 : CALL keyword_release(keyword)
1135 :
1136 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1137 : description="The total charge for each fragment.", &
1138 : usage="CHARGE -1", &
1139 10486 : default_i_val=0)
1140 10486 : CALL section_add_keyword(subsection, keyword)
1141 10486 : CALL keyword_release(keyword)
1142 10486 : CALL section_add_subsection(section, subsection)
1143 10486 : CALL section_release(subsection)
1144 :
1145 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
1146 : description="This section contains the energies of the fragments already"// &
1147 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1148 10486 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1149 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1150 : description="The energy computed for each fragment", repeats=.TRUE., &
1151 10486 : usage="{REAL}", type_of_var=real_t)
1152 10486 : CALL section_add_keyword(subsection, keyword)
1153 10486 : CALL keyword_release(keyword)
1154 10486 : CALL section_add_subsection(section, subsection)
1155 10486 : CALL section_release(subsection)
1156 :
1157 10486 : CALL create_print_bsse_section(subsection)
1158 10486 : CALL section_add_subsection(section, subsection)
1159 10486 : CALL section_release(subsection)
1160 :
1161 10486 : END SUBROUTINE create_bsse_section
1162 :
1163 : ! **************************************************************************************************
1164 : !> \brief Create the print bsse section
1165 : !> \param section the section to create
1166 : !> \author teo
1167 : ! **************************************************************************************************
1168 10486 : SUBROUTINE create_print_bsse_section(section)
1169 : TYPE(section_type), POINTER :: section
1170 :
1171 : TYPE(section_type), POINTER :: print_key
1172 :
1173 10486 : CPASSERT(.NOT. ASSOCIATED(section))
1174 : CALL section_create(section, __LOCATION__, name="print", &
1175 : description="Section of possible print options in BSSE code.", &
1176 10486 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1177 :
1178 10486 : NULLIFY (print_key)
1179 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1180 : description="Controls the printing of information regarding the run.", &
1181 10486 : print_level=low_print_level, filename="__STD_OUT__")
1182 10486 : CALL section_add_subsection(section, print_key)
1183 10486 : CALL section_release(print_key)
1184 :
1185 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1186 : description="Controls the dumping of the restart file during BSSE runs. "// &
1187 : "By default the restart is updated after each configuration calculation is "// &
1188 : "completed.", &
1189 : print_level=silent_print_level, common_iter_levels=0, &
1190 10486 : add_last=add_last_numeric, filename="")
1191 10486 : CALL section_add_subsection(section, print_key)
1192 10486 : CALL section_release(print_key)
1193 :
1194 10486 : END SUBROUTINE create_print_bsse_section
1195 :
1196 : ! **************************************************************************************************
1197 : !> \brief input section for optional parameters for RIGPW
1198 : !> \param section the section to create
1199 : !> \author JGH [06.2017]
1200 : ! **************************************************************************************************
1201 0 : SUBROUTINE create_rigpw_section(section)
1202 : TYPE(section_type), POINTER :: section
1203 :
1204 0 : CPASSERT(.NOT. ASSOCIATED(section))
1205 : CALL section_create(section, __LOCATION__, name="RIGPW", &
1206 : description="This section specifies optional parameters for RIGPW.", &
1207 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1208 :
1209 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1210 : ! description="Specifies whether to calculate the inverse or the "// &
1211 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
1212 : ! "basis set. Calculating the pseudoinverse is necessary "// &
1213 : ! "for very large auxiliary basis sets, but more expensive. "// &
1214 : ! "Using the pseudoinverse, consistent forces are not "// &
1215 : ! "guaranteed yet.", &
1216 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
1217 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1218 : ! "AUTOSELECT"), &
1219 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1220 : ! "Calculate the pseuodinverse of the overlap matrix "// &
1221 : ! "using singular value decomposition.", &
1222 : ! "Calculate the pseudoinverse of the overlap matrix "// &
1223 : ! "by prior diagonalization.", &
1224 : ! "Choose automatically for each pair whether to "// &
1225 : ! "calculate the inverse or pseudoinverse based on the "// &
1226 : ! "condition number of the overlap matrix for each pair. "// &
1227 : ! "Calculating the pseudoinverse is much more expensive."), &
1228 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1229 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1230 : ! default_i_val=do_lri_inv)
1231 : ! CALL section_add_keyword(section, keyword)
1232 : ! CALL keyword_release(keyword)
1233 :
1234 0 : END SUBROUTINE create_rigpw_section
1235 :
1236 : ! **************************************************************************************************
1237 : !> \brief creates the multigrid
1238 : !> \param section input section to create
1239 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1240 : !> should be created
1241 : !> \author fawzi
1242 : ! **************************************************************************************************
1243 31474 : SUBROUTINE create_mgrid_section(section, create_subsections)
1244 : TYPE(section_type), POINTER :: section
1245 : LOGICAL, INTENT(in) :: create_subsections
1246 :
1247 : TYPE(keyword_type), POINTER :: keyword
1248 : TYPE(section_type), POINTER :: subsection
1249 :
1250 31474 : CPASSERT(.NOT. ASSOCIATED(section))
1251 : CALL section_create(section, __LOCATION__, name="mgrid", &
1252 : description="Controls the multigrid used by GPW/GAPW to represent densities, "// &
1253 : "potentials, and Gaussian products on real-space grids.", &
1254 31474 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1255 31474 : NULLIFY (keyword)
1256 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
1257 : description="Number of multigrid levels. Smooth Gaussian products can be mapped to "// &
1258 : "coarser levels, while sharper products require finer levels.", &
1259 31474 : usage="ngrids 1", default_i_val=4)
1260 31474 : CALL section_add_keyword(section, keyword)
1261 31474 : CALL keyword_release(keyword)
1262 :
1263 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
1264 : description= &
1265 : "Plane-wave cutoff of the finest real-space grid level. "// &
1266 : "Increasing this value improves the grid representation, but it is "// &
1267 : "not a substitute for converging the Gaussian basis set. "// &
1268 : "Default value for SE or DFTB calculation is 1.0 [Ry].", &
1269 : usage="cutoff 300", &
1270 : default_r_val=cp_unit_to_cp2k(value=280.0_dp, unit_str="Ry"), &
1271 31474 : n_var=1, unit_str="Ry")
1272 31474 : CALL section_add_keyword(section, keyword)
1273 31474 : CALL keyword_release(keyword)
1274 :
1275 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
1276 : description="Factor used to derive the cutoff of coarser multigrid levels when "// &
1277 : "they are not given explicitly.", &
1278 31474 : usage="progression_factor <integer>", default_r_val=3._dp)
1279 31474 : CALL section_add_keyword(section, keyword)
1280 31474 : CALL keyword_release(keyword)
1281 :
1282 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
1283 : description="If the grids should be commensurate. If true overrides "// &
1284 : "the progression factor and the cutoffs of the sub grids", &
1285 : usage="commensurate", default_l_val=.FALSE., &
1286 31474 : lone_keyword_l_val=.TRUE.)
1287 31474 : CALL section_add_keyword(section, keyword)
1288 31474 : CALL keyword_release(keyword)
1289 :
1290 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
1291 : description="If both rho and rho_gspace are needed ", &
1292 : usage="realspace", default_l_val=.FALSE., &
1293 31474 : lone_keyword_l_val=.TRUE.)
1294 31474 : CALL section_add_keyword(section, keyword)
1295 31474 : CALL keyword_release(keyword)
1296 :
1297 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1298 : variants=["RELATIVE_CUTOFF"], &
1299 : description="Controls to which multigrid level a Gaussian product is mapped. "// &
1300 : "It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values "// &
1301 : "keep more Gaussian products on finer grids and can be important for accurate "// &
1302 : "energies, forces, stress tensors, and variable-cell simulations.", &
1303 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1304 62948 : unit_str="Ry")
1305 31474 : CALL section_add_keyword(section, keyword)
1306 31474 : CALL keyword_release(keyword)
1307 :
1308 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
1309 : description="Activate a manual setting of the multigrids", &
1310 31474 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
1311 31474 : CALL section_add_keyword(section, keyword)
1312 31474 : CALL keyword_release(keyword)
1313 :
1314 : CALL keyword_create(keyword, __LOCATION__, &
1315 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1316 : description="Skips load balancing on distributed multigrids. "// &
1317 : "Memory usage is O(p) so may be used "// &
1318 : "for all but the very largest runs.", &
1319 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1320 : default_l_val=.FALSE., &
1321 31474 : lone_keyword_l_val=.TRUE.)
1322 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1323 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1324 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1325 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1326 :
1327 31474 : CALL section_add_keyword(section, keyword)
1328 31474 : CALL keyword_release(keyword)
1329 :
1330 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
1331 : variants=["CUTOFF_LIST"], &
1332 : description="List of cutoff values to set up multigrids manually", &
1333 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1334 : n_var=-1, &
1335 : type_of_var=real_t, &
1336 62948 : unit_str="Ry")
1337 31474 : CALL section_add_keyword(section, keyword)
1338 31474 : CALL keyword_release(keyword)
1339 :
1340 31474 : IF (create_subsections) THEN
1341 10502 : NULLIFY (subsection)
1342 10502 : CALL create_rsgrid_section(subsection)
1343 10502 : CALL section_add_subsection(section, subsection)
1344 10502 : CALL section_release(subsection)
1345 :
1346 10502 : NULLIFY (subsection)
1347 10502 : CALL create_interp_section(subsection)
1348 10502 : CALL section_add_subsection(section, subsection)
1349 10502 : CALL section_release(subsection)
1350 : END IF
1351 31474 : END SUBROUTINE create_mgrid_section
1352 :
1353 : ! **************************************************************************************************
1354 : !> \brief creates the interpolation section
1355 : !> \param section ...
1356 : !> \author tlaino
1357 : ! **************************************************************************************************
1358 83904 : SUBROUTINE create_interp_section(section)
1359 : TYPE(section_type), POINTER :: section
1360 :
1361 : TYPE(keyword_type), POINTER :: keyword
1362 : TYPE(section_type), POINTER :: print_key
1363 :
1364 83904 : CPASSERT(.NOT. ASSOCIATED(section))
1365 : CALL section_create(section, __LOCATION__, name="interpolator", &
1366 : description="kind of interpolation used between the multigrids", &
1367 83904 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1368 :
1369 83904 : NULLIFY (keyword, print_key)
1370 :
1371 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
1372 : description="the interpolator to use", &
1373 : usage="kind spline3", &
1374 : default_i_val=pw_interp, &
1375 : enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1376 : enum_i_vals=[pw_interp, &
1377 83904 : spline3_nopbc_interp, spline3_pbc_interp])
1378 83904 : CALL section_add_keyword(section, keyword)
1379 83904 : CALL keyword_release(keyword)
1380 :
1381 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
1382 : description="if a non unrolled calculation is to be performed in parallel", &
1383 : usage="safe_computation OFF", &
1384 : default_l_val=.FALSE., &
1385 83904 : lone_keyword_l_val=.TRUE.)
1386 83904 : CALL section_add_keyword(section, keyword)
1387 83904 : CALL keyword_release(keyword)
1388 :
1389 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
1390 : description="the approximate inverse to use to get the starting point"// &
1391 : " for the linear solver of the spline3 methods", &
1392 : usage="aint_precond copy", &
1393 : default_i_val=precond_spl3_aint, &
1394 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1395 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1396 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1397 83904 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1398 83904 : CALL section_add_keyword(section, keyword)
1399 83904 : CALL keyword_release(keyword)
1400 :
1401 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
1402 : description="The preconditioner used"// &
1403 : " for the linear solver of the spline3 methods", &
1404 : usage="PRECOND copy", &
1405 : default_i_val=precond_spl3_3, &
1406 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1407 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1408 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1409 83904 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1410 83904 : CALL section_add_keyword(section, keyword)
1411 83904 : CALL keyword_release(keyword)
1412 :
1413 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
1414 : description="accuracy on the solution for spline3 the interpolators", &
1415 83904 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1416 83904 : CALL section_add_keyword(section, keyword)
1417 83904 : CALL keyword_release(keyword)
1418 :
1419 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
1420 : description="accuracy on the residual for spline3 the interpolators", &
1421 83904 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1422 83904 : CALL section_add_keyword(section, keyword)
1423 83904 : CALL keyword_release(keyword)
1424 :
1425 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
1426 : variants=['maxiter'], &
1427 : description="the maximum number of iterations", &
1428 167808 : usage="max_iter 200", default_i_val=100)
1429 83904 : CALL section_add_keyword(section, keyword)
1430 83904 : CALL keyword_release(keyword)
1431 :
1432 83904 : NULLIFY (print_key)
1433 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
1434 : description="if convergence information about the linear solver"// &
1435 : " of the spline methods should be printed", &
1436 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1437 : each_iter_values=[10], filename="__STD_OUT__", &
1438 83904 : add_last=add_last_numeric)
1439 83904 : CALL section_add_subsection(section, print_key)
1440 83904 : CALL section_release(print_key)
1441 :
1442 83904 : END SUBROUTINE create_interp_section
1443 :
1444 : ! **************************************************************************************************
1445 : !> \brief creates the sic (self interaction correction) section
1446 : !> \param section ...
1447 : !> \author fawzi
1448 : ! **************************************************************************************************
1449 10502 : SUBROUTINE create_sic_section(section)
1450 : TYPE(section_type), POINTER :: section
1451 :
1452 : TYPE(keyword_type), POINTER :: keyword
1453 :
1454 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1455 : CALL section_create(section, __LOCATION__, name="sic", &
1456 : description="parameters for the self interaction correction", &
1457 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
1458 42008 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1459 :
1460 10502 : NULLIFY (keyword)
1461 :
1462 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
1463 : description="Scaling of the coulomb term in sic [experimental]", &
1464 : usage="SIC_SCALING_A 0.5", &
1465 : citations=[VandeVondele2005b], &
1466 21004 : default_r_val=1.0_dp)
1467 10502 : CALL section_add_keyword(section, keyword)
1468 10502 : CALL keyword_release(keyword)
1469 :
1470 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
1471 : description="Scaling of the xc term in sic [experimental]", &
1472 : usage="SIC_SCALING_B 0.5", &
1473 : citations=[VandeVondele2005b], &
1474 21004 : default_r_val=1.0_dp)
1475 10502 : CALL section_add_keyword(section, keyword)
1476 10502 : CALL keyword_release(keyword)
1477 :
1478 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
1479 : description="Method used to remove the self interaction", &
1480 : usage="SIC_METHOD MAURI_US", &
1481 : default_i_val=sic_none, &
1482 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1483 : enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1484 : enum_desc=s2a("Do not apply a sic correction", &
1485 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1486 : " on the spin density / doublet unpaired orbital", &
1487 : "Employ a (scaled) Perdew-Zunger expression"// &
1488 : " on the spin density / doublet unpaired orbital", &
1489 : "The average density correction", &
1490 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1491 42008 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1492 10502 : CALL section_add_keyword(section, keyword)
1493 10502 : CALL keyword_release(keyword)
1494 :
1495 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
1496 : description="Type of orbitals treated with the SIC", &
1497 : usage="ORBITAL_SET ALL", &
1498 : default_i_val=sic_list_unpaired, &
1499 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
1500 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1501 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
1502 10502 : enum_i_vals=[sic_list_unpaired, sic_list_all])
1503 10502 : CALL section_add_keyword(section, keyword)
1504 10502 : CALL keyword_release(keyword)
1505 :
1506 10502 : END SUBROUTINE create_sic_section
1507 :
1508 : ! **************************************************************************************************
1509 : !> \brief creates the low spin roks section
1510 : !> \param section ...
1511 : !> \author Joost VandeVondele
1512 : ! **************************************************************************************************
1513 10502 : SUBROUTINE create_low_spin_roks_section(section)
1514 : TYPE(section_type), POINTER :: section
1515 :
1516 : TYPE(keyword_type), POINTER :: keyword
1517 :
1518 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1519 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
1520 : description="Specify the details of the low spin ROKS method. "// &
1521 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1522 : " with a energy scaling factor, and a prescription of the spin state.", &
1523 10502 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1524 :
1525 10502 : NULLIFY (keyword)
1526 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
1527 : description="The scaling factors for each term added to the total energy. "// &
1528 : "This list should contain one number for each term added to the total energy.", &
1529 : usage="ENERGY_SCALING 1.0 -1.0 ", &
1530 10502 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
1531 10502 : CALL section_add_keyword(section, keyword)
1532 10502 : CALL keyword_release(keyword)
1533 : CALL keyword_create( &
1534 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
1535 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1536 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
1537 : usage="SPIN_CONFIGURATION 1 2", &
1538 10502 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1539 10502 : CALL section_add_keyword(section, keyword)
1540 10502 : CALL keyword_release(keyword)
1541 :
1542 10502 : END SUBROUTINE create_low_spin_roks_section
1543 :
1544 : ! **************************************************************************************************
1545 : !> \brief ...
1546 : !> \param section ...
1547 : ! **************************************************************************************************
1548 10502 : SUBROUTINE create_rtp_section(section)
1549 : TYPE(section_type), POINTER :: section
1550 :
1551 : TYPE(keyword_type), POINTER :: keyword
1552 : TYPE(section_type), POINTER :: print_key, print_section, subsection
1553 :
1554 10502 : NULLIFY (keyword)
1555 10502 : CPASSERT(.NOT. ASSOCIATED(section))
1556 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
1557 : description="Parameters needed to set up the real time propagation"// &
1558 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
1559 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
1560 31506 : citations=[Kunert2003, Andermatt2016])
1561 :
1562 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1563 : description="Maximal number of iterations for the self consistent propagator loop.", &
1564 : usage="MAX_ITER 10", &
1565 10502 : default_i_val=10)
1566 10502 : CALL section_add_keyword(section, keyword)
1567 10502 : CALL keyword_release(keyword)
1568 :
1569 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1570 : description="Convergence criterion for the self consistent propagator loop.", &
1571 : usage="EPS_ITER 1.0E-5", &
1572 10502 : default_r_val=1.0E-7_dp)
1573 10502 : CALL section_add_keyword(section, keyword)
1574 10502 : CALL keyword_release(keyword)
1575 :
1576 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
1577 : description="Speciefies how many steps will be used for extrapolation. "// &
1578 : "One will be always used which is means X(t+dt)=X(t)", &
1579 : usage="ASPC_ORDER 3", &
1580 10502 : default_i_val=3)
1581 10502 : CALL section_add_keyword(section, keyword)
1582 10502 : CALL keyword_release(keyword)
1583 :
1584 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
1585 : description="Which method should be used to calculate the exponential"// &
1586 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1587 : "and ARNOLDI otherwise.", &
1588 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1589 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1590 : enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1591 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1592 : " with a taylor expansion of the exponential.", &
1593 : "uses scaling and squaring together with the pade approximation", &
1594 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1595 : "combination with Crank Nicholson or density propagation", &
1596 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1597 : " only works for density propagation", &
1598 : "Uses diagonalisation of the exponent matrices to determine the "// &
1599 10502 : "matrix exponential exactly. Only implemented for GWBSE."))
1600 10502 : CALL section_add_keyword(section, keyword)
1601 10502 : CALL keyword_release(keyword)
1602 :
1603 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
1604 : description="The density matrix is propagated instead of the molecular orbitals. "// &
1605 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1606 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1607 : usage="DENSITY_PROPAGATION .TRUE.", &
1608 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1609 10502 : CALL section_add_keyword(section, keyword)
1610 10502 : CALL keyword_release(keyword)
1611 :
1612 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
1613 : description="Speciefies how many iteration steps will be done without "// &
1614 : "a check for self consistency. Can save some time in big calculations.", &
1615 : usage="SC_CHECK_START 3", &
1616 10502 : default_i_val=0)
1617 10502 : CALL section_add_keyword(section, keyword)
1618 10502 : CALL keyword_release(keyword)
1619 :
1620 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
1621 : description="Accuracy for the taylor and pade approximation. "// &
1622 : "This is only an upper bound bound since the norm used for the guess "// &
1623 : "is an upper bound for the needed one.", &
1624 : usage="EXP_ACCURACY 1.0E-6", &
1625 10502 : default_r_val=1.0E-9_dp)
1626 10502 : CALL section_add_keyword(section, keyword)
1627 10502 : CALL keyword_release(keyword)
1628 :
1629 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
1630 : description="Which propagator should be used for the orbitals", &
1631 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1632 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
1633 : enum_i_vals=[do_etrs, do_cn, do_em], &
1634 : enum_desc=s2a("enforced time reversible symmetry", &
1635 : "Crank Nicholson propagator", &
1636 10502 : "Exponential midpoint propagator"))
1637 10502 : CALL section_add_keyword(section, keyword)
1638 10502 : CALL keyword_release(keyword)
1639 :
1640 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
1641 : description="Controls the initial WFN used for propagation. "// &
1642 : "Note that some energy contributions may not be "// &
1643 : "initialized in the restart cases, for instance "// &
1644 : "electronic entropy energy in the case of smearing.", &
1645 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1646 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1647 : enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1648 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
1649 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1650 : " if electronic constraints or restraints are used in the previous calculation, "// &
1651 : "since these do not work in the rtp scheme.", &
1652 10502 : "use the wavefunction of a real time propagation/ehrenfest run"))
1653 10502 : CALL section_add_keyword(section, keyword)
1654 10502 : CALL keyword_release(keyword)
1655 :
1656 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
1657 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1658 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1659 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1660 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1661 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1662 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
1663 : usage="APPLY_WFN_MIX_INIT_RESTART", &
1664 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1665 10502 : CALL section_add_keyword(section, keyword)
1666 10502 : CALL keyword_release(keyword)
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
1669 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1670 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1671 : usage="APPLY_DELTA_PULSE", &
1672 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1673 10502 : CALL section_add_keyword(section, keyword)
1674 10502 : CALL keyword_release(keyword)
1675 :
1676 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
1677 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1678 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1679 : usage="APPLY_DELTA_PULSE_MAG", &
1680 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1681 10502 : CALL section_add_keyword(section, keyword)
1682 10502 : CALL keyword_release(keyword)
1683 :
1684 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
1685 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1686 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1687 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1688 : usage="VELOCITY_GAUGE T", &
1689 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1690 10502 : CALL section_add_keyword(section, keyword)
1691 10502 : CALL keyword_release(keyword)
1692 :
1693 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
1694 : description="Define gauge origin for magnetic perturbation", &
1695 : usage="GAUGE_ORIG COM", &
1696 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1697 : enum_desc=s2a("Use Center of Mass", &
1698 : "Use Center of Atomic Charges", &
1699 : "Use User Defined Point (Keyword:REF_POINT)", &
1700 : "Use Origin of Coordinate System"), &
1701 : enum_i_vals=[use_mom_ref_com, &
1702 : use_mom_ref_coac, &
1703 : use_mom_ref_user, &
1704 : use_mom_ref_zero], &
1705 10502 : default_i_val=use_mom_ref_com)
1706 10502 : CALL section_add_keyword(section, keyword)
1707 10502 : CALL keyword_release(keyword)
1708 :
1709 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
1710 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1711 : usage="GAUGE_ORIG_MANUAL x y z", &
1712 : repeats=.FALSE., &
1713 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1714 : type_of_var=real_t, &
1715 10502 : unit_str='bohr')
1716 10502 : CALL section_add_keyword(section, keyword)
1717 10502 : CALL keyword_release(keyword)
1718 :
1719 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
1720 : description="apply gauge transformed non-local potential term"// &
1721 : " only affects VELOCITY_GAUGE=.TRUE.", &
1722 : usage="VG_COM_NL T", &
1723 10502 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1724 10502 : CALL section_add_keyword(section, keyword)
1725 10502 : CALL keyword_release(keyword)
1726 :
1727 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
1728 : description="Include non-local commutator for periodic delta pulse."// &
1729 : " only affects PERIODIC=.TRUE.", &
1730 : usage="COM_NL", &
1731 10502 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1732 10502 : CALL section_add_keyword(section, keyword)
1733 10502 : CALL keyword_release(keyword)
1734 :
1735 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
1736 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1737 : " This corresponds to a 1st order perturbation in the length gauge."// &
1738 : " Note that this is NOT compatible with a periodic calculation!"// &
1739 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1740 : usage="LEN_REP T", &
1741 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1742 10502 : CALL section_add_keyword(section, keyword)
1743 10502 : CALL keyword_release(keyword)
1744 :
1745 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1746 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1747 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1748 : " the initial wfn with the velocity operator as perturbation."// &
1749 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1750 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1751 : " and not for restarts (RT_RESTART).", &
1752 : usage="PERIODIC", &
1753 10502 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1754 10502 : CALL section_add_keyword(section, keyword)
1755 10502 : CALL keyword_release(keyword)
1756 :
1757 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZE", &
1758 : description="Localise the Molecular orbitals each n steps "// &
1759 : "real-time propagated TDDFT, 0 means never localise", &
1760 10502 : usage="LOCALIZE", default_i_val=0)
1761 10502 : CALL section_add_keyword(section, keyword)
1762 10502 : CALL keyword_release(keyword)
1763 :
1764 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
1765 : description="Direction of the applied electric field. The k vector is given as"// &
1766 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1767 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1768 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1769 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1770 10502 : type_of_var=integer_t)
1771 10502 : CALL section_add_keyword(section, keyword)
1772 10502 : CALL keyword_release(keyword)
1773 :
1774 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
1775 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1776 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1777 : " applied electric field in atomic units.", &
1778 10502 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1779 10502 : CALL section_add_keyword(section, keyword)
1780 10502 : CALL keyword_release(keyword)
1781 :
1782 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
1783 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1784 : " of the integrals, balanced with respect to the in core steps.", &
1785 : usage="HFX_BALANCE_IN_CORE", &
1786 10502 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1787 10502 : CALL section_add_keyword(section, keyword)
1788 10502 : CALL keyword_release(keyword)
1789 :
1790 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
1791 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
1792 : " step in density propagation", &
1793 10502 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1794 10502 : CALL section_add_keyword(section, keyword)
1795 10502 : CALL keyword_release(keyword)
1796 :
1797 : CALL keyword_create( &
1798 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
1799 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1800 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1801 : " reduced for these calculations.", &
1802 10502 : usage="ACCURACY_REFINEMENT", default_i_val=100)
1803 10502 : CALL section_add_keyword(section, keyword)
1804 10502 : CALL keyword_release(keyword)
1805 :
1806 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
1807 : description="Threshold after which McWeeny is terminated", &
1808 : usage="MCWEENY_EPS 0.00001", &
1809 10502 : default_r_val=0.0_dp)
1810 10502 : CALL section_add_keyword(section, keyword)
1811 10502 : CALL keyword_release(keyword)
1812 :
1813 10502 : NULLIFY (print_section)
1814 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
1815 : description="Section of possible print options for an RTP runs", &
1816 10502 : repeats=.FALSE.)
1817 :
1818 10502 : NULLIFY (print_key)
1819 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1820 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
1821 10502 : print_level=low_print_level, filename="__STD_OUT__")
1822 10502 : CALL section_add_subsection(print_section, print_key)
1823 10502 : CALL section_release(print_key)
1824 :
1825 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1826 : description="Controls the dumping of the MO restart file during rtp. "// &
1827 : "By default keeps a short history of three restarts. "// &
1828 : "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1829 : "density matrix.", &
1830 : print_level=low_print_level, common_iter_levels=3, &
1831 : each_iter_names=s2a("MD"), each_iter_values=[20], &
1832 10502 : add_last=add_last_numeric, filename="RESTART")
1833 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1834 : description="Specifies the maximum number of backup copies.", &
1835 : usage="BACKUP_COPIES {int}", &
1836 10502 : default_i_val=1)
1837 10502 : CALL section_add_keyword(print_key, keyword)
1838 10502 : CALL keyword_release(keyword)
1839 10502 : CALL section_add_subsection(print_section, print_key)
1840 10502 : CALL section_release(print_key)
1841 :
1842 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
1843 : description="Dumps unique MO restart files during the run keeping all of them. "// &
1844 : "In density propagation it dumps the density matrix instead", &
1845 : print_level=low_print_level, common_iter_levels=0, &
1846 : each_iter_names=s2a("MD"), &
1847 : each_iter_values=[500], &
1848 10502 : filename="RESTART")
1849 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1850 : description="Specifies the maximum number of backup copies.", &
1851 : usage="BACKUP_COPIES {int}", &
1852 10502 : default_i_val=1)
1853 10502 : CALL section_add_keyword(print_key, keyword)
1854 10502 : CALL keyword_release(keyword)
1855 10502 : CALL section_add_subsection(print_section, print_key)
1856 10502 : CALL section_release(print_key)
1857 :
1858 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
1859 : description="Print the time-dependent field applied during an EMD simulation in "// &
1860 : "atomic unit.", &
1861 : print_level=high_print_level, common_iter_levels=1, &
1862 : each_iter_names=s2a("MD"), &
1863 : each_iter_values=[1], &
1864 10502 : filename="FIELD")
1865 10502 : CALL section_add_subsection(print_section, print_key)
1866 10502 : CALL section_release(print_key)
1867 :
1868 10502 : CALL create_projection_rtp_section(print_key)
1869 10502 : CALL section_add_subsection(print_section, print_key)
1870 10502 : CALL section_release(print_key)
1871 :
1872 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_INT", &
1873 : description="Print the integral of the current density (only if the"// &
1874 : " imaginary part of the density is NOT zero.", &
1875 : print_level=high_print_level, common_iter_levels=1, &
1876 : each_iter_names=s2a("MD"), &
1877 : each_iter_values=[1], &
1878 10502 : filename="rtp_j_int")
1879 10502 : CALL section_add_subsection(print_section, print_key)
1880 10502 : CALL section_release(print_key)
1881 :
1882 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
1883 : description="Print the current during an EMD simulation to cube files.", &
1884 : print_level=high_print_level, common_iter_levels=0, &
1885 : each_iter_names=s2a("MD"), &
1886 : each_iter_values=[20], &
1887 10502 : filename="current")
1888 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1889 : description="Specifies the maximum number of backup copies.", &
1890 : usage="BACKUP_COPIES {int}", &
1891 10502 : default_i_val=1)
1892 10502 : CALL section_add_keyword(print_key, keyword)
1893 10502 : CALL keyword_release(keyword)
1894 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1895 : description="The stride (X,Y,Z) used to write the cube file "// &
1896 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1897 : " 1 number valid for all components.", &
1898 10502 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1899 10502 : CALL section_add_keyword(print_key, keyword)
1900 10502 : CALL keyword_release(keyword)
1901 :
1902 10502 : CALL section_add_subsection(print_section, print_key)
1903 10502 : CALL section_release(print_key)
1904 :
1905 : ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1906 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DENSITY_MATRIX", &
1907 : description="Prints the density matrix at iterations in clear text to a file", &
1908 : print_level=high_print_level, common_iter_levels=0, &
1909 : each_iter_names=s2a("MD"), &
1910 : each_iter_values=[1], &
1911 10502 : filename="rho")
1912 10502 : CALL section_add_subsection(print_section, print_key)
1913 10502 : CALL section_release(print_key)
1914 : ! Marek : Moments ASCII print
1915 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS", &
1916 : description="Prints the time-dependent electronic moments at "// &
1917 : "iterations in clear text to a file.", &
1918 : print_level=high_print_level, common_iter_levels=1, &
1919 : each_iter_names=s2a("MD"), &
1920 : each_iter_values=[1], &
1921 10502 : filename="__STD_OUT__")
1922 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1923 : variants=s2a("REF"), &
1924 : description="Define the reference point for the calculation of the electrostatic moment.", &
1925 : usage="REFERENCE COM", &
1926 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1927 : enum_desc=s2a("Use Center of Mass", &
1928 : "Use Center of Atomic Charges", &
1929 : "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1930 : "Use Origin of Coordinate System"), &
1931 : enum_i_vals=[use_mom_ref_com, &
1932 : use_mom_ref_coac, &
1933 : use_mom_ref_user, &
1934 : use_mom_ref_zero], &
1935 10502 : default_i_val=use_mom_ref_coac)
1936 10502 : CALL section_add_keyword(print_key, keyword)
1937 10502 : CALL keyword_release(keyword)
1938 :
1939 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1940 : variants=s2a("REF_POINT"), &
1941 : description="Fixed reference point for the calculations of the electrostatic moment.", &
1942 : usage="REFERENCE_POINT x y z", &
1943 : repeats=.FALSE., &
1944 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1945 : type_of_var=real_t, &
1946 10502 : unit_str='angstrom')
1947 10502 : CALL section_add_keyword(print_key, keyword)
1948 10502 : CALL keyword_release(keyword)
1949 10502 : CALL section_add_subsection(print_section, print_key)
1950 10502 : CALL section_release(print_key)
1951 : ! Marek : Fourier transform of MOMENTS ASCII print
1952 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS_FT", &
1953 : description="Prints the calculated Fourier transform of "// &
1954 : "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1955 : "can be supplied with starting time.", &
1956 : print_level=medium_print_level, common_iter_levels=0, &
1957 : each_iter_names=s2a("MD"), &
1958 : each_iter_values=[1], &
1959 10502 : filename="MOMENTS_FT")
1960 10502 : CALL section_add_subsection(print_section, print_key)
1961 10502 : CALL section_release(print_key)
1962 : ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1963 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLARIZABILITY", &
1964 : description="Prints the chosen element of the energy dependent polarizability tensor "// &
1965 : "to a specified file. The tensor is calculated as ratio of "// &
1966 : "Fourier transform of the dipole "// &
1967 : "moment trace and Fourier transform of the applied field "// &
1968 : "(for delta kick, constant real field is applied.", &
1969 : print_level=medium_print_level, common_iter_levels=0, &
1970 : each_iter_names=s2a("MD"), &
1971 : each_iter_values=[1], &
1972 10502 : filename="POLARIZABILITY")
1973 : CALL keyword_create(keyword, __LOCATION__, "ELEMENT", &
1974 : description="Specifies the element of polarizability which is to be printed out "// &
1975 : "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1976 : "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1977 : "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1978 10502 : type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.)
1979 10502 : CALL section_add_keyword(print_key, keyword)
1980 10502 : CALL keyword_release(keyword)
1981 10502 : CALL section_add_subsection(print_section, print_key)
1982 10502 : CALL section_release(print_key)
1983 :
1984 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
1985 : description="Print the energy constituents (relevant to RTP) which make up "// &
1986 : "the Total Energy", &
1987 : print_level=high_print_level, common_iter_levels=1, &
1988 : each_iter_names=s2a("MD"), &
1989 : each_iter_values=[1], &
1990 10502 : filename="rtp")
1991 10502 : CALL section_add_subsection(print_section, print_key)
1992 10502 : CALL section_release(print_key)
1993 :
1994 10502 : CALL section_add_subsection(section, print_section)
1995 10502 : CALL section_release(print_section)
1996 :
1997 : ! RTBSE subsection
1998 10502 : NULLIFY (subsection)
1999 10502 : CALL create_rtbse_section(subsection)
2000 10502 : CALL section_add_subsection(section, subsection)
2001 10502 : CALL section_release(subsection)
2002 : ! FT subsection
2003 10502 : CALL create_ft_section(subsection)
2004 10502 : CALL section_add_subsection(section, subsection)
2005 10502 : CALL section_release(subsection)
2006 :
2007 10502 : END SUBROUTINE create_rtp_section
2008 : ! **************************************************************************************************
2009 : !> \brief Creates the subsection for specialized options of RTBSE code
2010 : !> \param section The created RTBSE section
2011 : !> \author Stepan Marek
2012 : ! **************************************************************************************************
2013 10502 : SUBROUTINE create_rtbse_section(section)
2014 : TYPE(section_type), POINTER :: section
2015 :
2016 : TYPE(keyword_type), POINTER :: keyword
2017 :
2018 10502 : NULLIFY (keyword)
2019 10502 : CPASSERT(.NOT. ASSOCIATED(section))
2020 :
2021 : CALL section_create(section, __LOCATION__, name="RTBSE", &
2022 : description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
2023 : "Note that running RTBSE requires previous low-scaling "// &
2024 : "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
2025 : "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
2026 : "deallocation errors. More details (including description of output files) is available in "// &
2027 : "the [methods](../../../../methods/properties/optical/rtbse) section of the documentation.", &
2028 21004 : repeats=.FALSE., citations=[Marek2025])
2029 :
2030 : ! Marek : Controlling flow to RTBSE
2031 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2032 : description="Which method is used for the time propagation of electronic structure. "// &
2033 : "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2034 : "Green's function instead of density matrix/molecular orbitals.", &
2035 : usage="&RTBSE TDDFT", &
2036 : default_i_val=rtp_method_tddft, &
2037 : lone_keyword_i_val=rtp_method_bse, &
2038 : enum_c_vals=s2a("TDDFT", "RTBSE"), &
2039 : enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2040 : enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2041 10502 : "Use RT-BSE for Green's function propagation"))
2042 10502 : CALL section_add_keyword(section, keyword)
2043 10502 : CALL keyword_release(keyword)
2044 :
2045 : ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2046 : CALL keyword_create(keyword, __LOCATION__, name="RTBSE_HAMILTONIAN", &
2047 : description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2048 : " in the Green's propagator.", &
2049 : usage="RTBSE_HAMILTONIAN G0W0", &
2050 : default_i_val=rtp_bse_ham_g0w0, &
2051 : enum_c_vals=s2a("KS", "G0W0"), &
2052 : enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], &
2053 : enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
2054 10502 : "Use G0W0 Hamiltonian for Green's function propagation"))
2055 10502 : CALL section_add_keyword(section, keyword)
2056 10502 : CALL keyword_release(keyword)
2057 :
2058 10502 : END SUBROUTINE create_rtbse_section
2059 : ! **************************************************************************************************
2060 : !> \brief Creates the subsection for Fourier transform options applicable to RTP output
2061 : !> \param ft_section The created FT section
2062 : !> \date 11.2025
2063 : !> \author Stepan Marek
2064 : ! **************************************************************************************************
2065 10502 : SUBROUTINE create_ft_section(ft_section)
2066 : TYPE(section_type), POINTER :: ft_section
2067 :
2068 : TYPE(keyword_type), POINTER :: keyword
2069 : TYPE(section_type), POINTER :: subsection
2070 :
2071 10502 : CPASSERT(.NOT. ASSOCIATED(ft_section))
2072 :
2073 : ! Create the section itself
2074 : CALL section_create(ft_section, __LOCATION__, &
2075 : name="FT", &
2076 : description="Define parameters for Fourier transforms used in RTP outputs.", &
2077 10502 : repeats=.FALSE.)
2078 :
2079 : ! Start time keyword
2080 10502 : NULLIFY (keyword)
2081 : CALL keyword_create(keyword, __LOCATION__, "START_TIME", &
2082 : description="The starting time from which damping is applied and from which on the trace is "// &
2083 : "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2084 : "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2085 : "one can specify the center of the pulse as the starting point.", &
2086 : type_of_var=real_t, &
2087 : unit_str="fs", &
2088 10502 : default_r_val=0.0_dp)
2089 10502 : CALL section_add_keyword(ft_section, keyword)
2090 10502 : CALL keyword_release(keyword)
2091 :
2092 : ! Damping keyword
2093 : CALL keyword_create(keyword, __LOCATION__, "DAMPING", &
2094 : description="Numerical Fourier transform (required for calculation of "// &
2095 : "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2096 : "when the final time trace values are far away from zero. "// &
2097 : "This keyword controls the exponential damping added to the Fourier transform "// &
2098 : "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2099 : "For negative values (the default), calculates the damping at the run time so that the last point "// &
2100 : "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2101 : "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2102 : "the damping is not applied.", &
2103 : type_of_var=real_t, &
2104 : unit_str="fs", &
2105 10502 : default_r_val=-1.0_dp/femtoseconds)
2106 10502 : CALL section_add_keyword(ft_section, keyword)
2107 10502 : CALL keyword_release(keyword)
2108 :
2109 : ! Create the Padé subsection
2110 10502 : NULLIFY (subsection)
2111 : CALL section_create(subsection, __LOCATION__, name="PADE", &
2112 : description="Defines the parameters for the Padé interpolation of the "// &
2113 : "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2114 10502 : repeats=.FALSE.)
2115 :
2116 : ! Explicit presence of the section turns on the Padé interpolation
2117 : CALL keyword_create(keyword, __LOCATION__, "_SECTION_PARAMETERS_", &
2118 : description="Turns on the Padé interpolation", &
2119 : type_of_var=logical_t, &
2120 : default_l_val=.FALSE., &
2121 10502 : lone_keyword_l_val=.TRUE.)
2122 10502 : CALL section_add_keyword(subsection, keyword)
2123 10502 : CALL keyword_release(keyword)
2124 :
2125 : ! Minimum interpolated energy
2126 : CALL keyword_create(keyword, __LOCATION__, "E_MIN", &
2127 : description="The minimum energy of the Padé interpolation output.", &
2128 : type_of_var=real_t, &
2129 : unit_str="eV", &
2130 10502 : default_r_val=0.0_dp)
2131 10502 : CALL section_add_keyword(subsection, keyword)
2132 10502 : CALL keyword_release(keyword)
2133 :
2134 : ! Maximum interpolated energy
2135 : CALL keyword_create(keyword, __LOCATION__, "E_MAX", &
2136 : description="The maximum energy of the Padé interpolation output.", &
2137 : type_of_var=real_t, &
2138 : unit_str="eV", &
2139 10502 : default_r_val=100.0_dp)
2140 10502 : CALL section_add_keyword(subsection, keyword)
2141 10502 : CALL keyword_release(keyword)
2142 :
2143 : ! Energy resolution
2144 : CALL keyword_create(keyword, __LOCATION__, "E_STEP", &
2145 : description="The energy resolution of the Padé interpolation output.", &
2146 : type_of_var=real_t, &
2147 : unit_str="eV", &
2148 10502 : default_r_val=0.02_dp/evolt)
2149 10502 : CALL section_add_keyword(subsection, keyword)
2150 10502 : CALL keyword_release(keyword)
2151 :
2152 : ! Minimum fitting energy
2153 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MIN", &
2154 : description="The lower boundary in energy for the points "// &
2155 : "used in the fitting of Padé parameters. If negative, uses "// &
2156 : "value of E_MIN (default).", &
2157 : type_of_var=real_t, &
2158 : unit_str="eV", &
2159 10502 : default_r_val=-1.0_dp)
2160 10502 : CALL section_add_keyword(subsection, keyword)
2161 10502 : CALL keyword_release(keyword)
2162 :
2163 : ! Maximum fitting energy
2164 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MAX", &
2165 : description="The upper boundary in energy for the points "// &
2166 : "used in the fitting of Padé parameters. If negative, uses "// &
2167 : "the value of E_MAX (default).", &
2168 : type_of_var=real_t, &
2169 : unit_str="eV", &
2170 10502 : default_r_val=-1.0_dp)
2171 10502 : CALL section_add_keyword(subsection, keyword)
2172 10502 : CALL keyword_release(keyword)
2173 :
2174 : ! Add the Padé subsection
2175 10502 : CALL section_add_subsection(ft_section, subsection)
2176 10502 : CALL section_release(subsection)
2177 10502 : END SUBROUTINE create_ft_section
2178 :
2179 : ! **************************************************************************************************
2180 : !> \brief Create CP2K input section for the SCCS model
2181 : !> \param section ...
2182 : !> \par History:
2183 : !> - Creation (10.10.2013,MK)
2184 : !> \author Matthias Krack (MK)
2185 : !> \version 1.0
2186 : ! **************************************************************************************************
2187 10502 : SUBROUTINE create_sccs_section(section)
2188 :
2189 : TYPE(section_type), POINTER :: section
2190 :
2191 : TYPE(keyword_type), POINTER :: keyword
2192 : TYPE(section_type), POINTER :: subsection
2193 :
2194 10502 : CPASSERT(.NOT. ASSOCIATED(section))
2195 :
2196 : CALL section_create(section, __LOCATION__, &
2197 : name="SCCS", &
2198 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2199 : citations=[Fattebert2002, Andreussi2012, Yin2017], &
2200 : n_keywords=8, &
2201 : n_subsections=3, &
2202 42008 : repeats=.FALSE.)
2203 :
2204 10502 : NULLIFY (keyword)
2205 :
2206 : CALL keyword_create(keyword, __LOCATION__, &
2207 : name="_SECTION_PARAMETERS_", &
2208 : description="Controls the activation of the SCCS section", &
2209 : usage="&SCCS ON", &
2210 : default_l_val=.FALSE., &
2211 10502 : lone_keyword_l_val=.TRUE.)
2212 10502 : CALL section_add_keyword(section, keyword)
2213 10502 : CALL keyword_release(keyword)
2214 :
2215 : CALL keyword_create(keyword, __LOCATION__, &
2216 : name="ALPHA", &
2217 : description="Solvent specific tunable parameter for the calculation of "// &
2218 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
2219 : "where $S$ is the (quantum) surface of the cavity", &
2220 : repeats=.FALSE., &
2221 : n_var=1, &
2222 : type_of_var=real_t, &
2223 : default_r_val=0.0_dp, &
2224 10502 : unit_str="mN/m")
2225 10502 : CALL section_add_keyword(section, keyword)
2226 10502 : CALL keyword_release(keyword)
2227 :
2228 : CALL keyword_create(keyword, __LOCATION__, &
2229 : name="BETA", &
2230 : description="Solvent specific tunable parameter for the calculation of "// &
2231 : "the dispersion term $G^\text{dis} = \beta V$ "// &
2232 : "where $V$ is the (quantum) volume of the cavity", &
2233 : repeats=.FALSE., &
2234 : n_var=1, &
2235 : type_of_var=real_t, &
2236 : default_r_val=0.0_dp, &
2237 10502 : unit_str="GPa")
2238 10502 : CALL section_add_keyword(section, keyword)
2239 10502 : CALL keyword_release(keyword)
2240 :
2241 : CALL keyword_create(keyword, __LOCATION__, &
2242 : name="DELTA_RHO", &
2243 : description="Numerical increment for the calculation of the (quantum) "// &
2244 : "surface of the solute cavity", &
2245 : repeats=.FALSE., &
2246 : n_var=1, &
2247 : type_of_var=real_t, &
2248 10502 : default_r_val=2.0E-5_dp)
2249 10502 : CALL section_add_keyword(section, keyword)
2250 10502 : CALL keyword_release(keyword)
2251 :
2252 : CALL keyword_create(keyword, __LOCATION__, &
2253 : name="DERIVATIVE_METHOD", &
2254 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
2255 : usage="DERIVATIVE_METHOD cd5", &
2256 : repeats=.FALSE., &
2257 : n_var=1, &
2258 : default_i_val=sccs_derivative_fft, &
2259 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2260 : enum_i_vals=[sccs_derivative_fft, &
2261 : sccs_derivative_cd3, &
2262 : sccs_derivative_cd5, &
2263 : sccs_derivative_cd7], &
2264 : enum_desc=s2a("Fast Fourier transformation", &
2265 : "3-point stencil central differences", &
2266 : "5-point stencil central differences", &
2267 10502 : "7-point stencil central differences"))
2268 10502 : CALL section_add_keyword(section, keyword)
2269 10502 : CALL keyword_release(keyword)
2270 :
2271 : CALL keyword_create(keyword, __LOCATION__, &
2272 : name="RELATIVE_PERMITTIVITY", &
2273 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2274 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2275 : repeats=.FALSE., &
2276 : n_var=1, &
2277 : type_of_var=real_t, &
2278 : default_r_val=80.0_dp, &
2279 10502 : usage="RELATIVE_PERMITTIVITY 78.36")
2280 10502 : CALL section_add_keyword(section, keyword)
2281 10502 : CALL keyword_release(keyword)
2282 :
2283 : CALL keyword_create(keyword, __LOCATION__, &
2284 : name="EPS_SCCS", &
2285 : variants=s2a("EPS_ITER", "TAU_POL"), &
2286 : description="Tolerance for the convergence of the polarisation density, "// &
2287 : "i.e. requested accuracy for the SCCS iteration cycle", &
2288 : repeats=.FALSE., &
2289 : n_var=1, &
2290 : type_of_var=real_t, &
2291 : default_r_val=1.0E-6_dp, &
2292 10502 : usage="EPS_ITER 1.0E-7")
2293 10502 : CALL section_add_keyword(section, keyword)
2294 10502 : CALL keyword_release(keyword)
2295 :
2296 : CALL keyword_create(keyword, __LOCATION__, &
2297 : name="EPS_SCF", &
2298 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2299 : "is converged to this threshold value", &
2300 : repeats=.FALSE., &
2301 : n_var=1, &
2302 : type_of_var=real_t, &
2303 : default_r_val=0.5_dp, &
2304 10502 : usage="EPS_SCF 1.0E-2")
2305 10502 : CALL section_add_keyword(section, keyword)
2306 10502 : CALL keyword_release(keyword)
2307 :
2308 : CALL keyword_create(keyword, __LOCATION__, &
2309 : name="GAMMA", &
2310 : variants=s2a("SURFACE_TENSION"), &
2311 : description="Surface tension of the solvent used for the calculation of "// &
2312 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
2313 : "where $S$ is the (quantum) surface of the cavity", &
2314 : repeats=.FALSE., &
2315 : n_var=1, &
2316 : type_of_var=real_t, &
2317 : default_r_val=0.0_dp, &
2318 10502 : unit_str="mN/m")
2319 10502 : CALL section_add_keyword(section, keyword)
2320 10502 : CALL keyword_release(keyword)
2321 :
2322 : CALL keyword_create(keyword, __LOCATION__, &
2323 : name="MAX_ITER", &
2324 : description="Maximum number of SCCS iteration steps performed to converge "// &
2325 : "within the given tolerance", &
2326 : repeats=.FALSE., &
2327 : n_var=1, &
2328 : type_of_var=integer_t, &
2329 : default_i_val=100, &
2330 10502 : usage="MAX_ITER 50")
2331 10502 : CALL section_add_keyword(section, keyword)
2332 10502 : CALL keyword_release(keyword)
2333 :
2334 : CALL keyword_create(keyword, __LOCATION__, &
2335 : name="METHOD", &
2336 : description="Method used for the smoothing of the dielectric function", &
2337 : usage="METHOD Fattebert-Gygi", &
2338 : default_i_val=sccs_andreussi, &
2339 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI", "SAA_ANDREUSSI"), &
2340 : enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi, sccs_saa_andreussi], &
2341 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2342 : "Smoothing function proposed by Fattebert and Gygi", &
2343 10502 : "Smoothing function of the solvent aware algorithm"))
2344 10502 : CALL section_add_keyword(section, keyword)
2345 10502 : CALL keyword_release(keyword)
2346 :
2347 : CALL keyword_create(keyword, __LOCATION__, &
2348 : name="MIXING", &
2349 : variants=["ETA"], &
2350 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2351 : repeats=.FALSE., &
2352 : n_var=1, &
2353 : type_of_var=real_t, &
2354 : default_r_val=0.6_dp, &
2355 21004 : usage="MIXING 0.2")
2356 10502 : CALL section_add_keyword(section, keyword)
2357 10502 : CALL keyword_release(keyword)
2358 :
2359 10502 : NULLIFY (subsection)
2360 :
2361 : CALL section_create(subsection, __LOCATION__, &
2362 : name="ANDREUSSI", &
2363 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2364 : "Andreussi et al.", &
2365 : citations=[Andreussi2012], &
2366 : n_keywords=2, &
2367 : n_subsections=0, &
2368 21004 : repeats=.FALSE.)
2369 :
2370 : CALL keyword_create(keyword, __LOCATION__, &
2371 : name="RHO_MAX", &
2372 : description="Maximum density value used for the smoothing of the dielectric function", &
2373 : repeats=.FALSE., &
2374 : n_var=1, &
2375 : type_of_var=real_t, &
2376 : default_r_val=0.0035_dp, &
2377 10502 : usage="RHO_MAX 0.01")
2378 10502 : CALL section_add_keyword(subsection, keyword)
2379 10502 : CALL keyword_release(keyword)
2380 :
2381 : CALL keyword_create(keyword, __LOCATION__, &
2382 : name="RHO_MIN", &
2383 : description="Minimum density value used for the smoothing of the dielectric function", &
2384 : repeats=.FALSE., &
2385 : n_var=1, &
2386 : type_of_var=real_t, &
2387 : default_r_val=0.0001_dp, &
2388 10502 : usage="RHO_MIN 0.0003")
2389 10502 : CALL section_add_keyword(subsection, keyword)
2390 10502 : CALL keyword_release(keyword)
2391 :
2392 10502 : CALL section_add_subsection(section, subsection)
2393 10502 : CALL section_release(subsection)
2394 :
2395 : CALL section_create(subsection, __LOCATION__, &
2396 : name="FATTEBERT-GYGI", &
2397 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2398 : "Fattebert and Gygi", &
2399 : citations=[Fattebert2002], &
2400 : n_keywords=2, &
2401 : n_subsections=0, &
2402 21004 : repeats=.FALSE.)
2403 :
2404 : CALL keyword_create(keyword, __LOCATION__, &
2405 : name="BETA", &
2406 : description="Parameter β changes the width of the interface solute-solvent", &
2407 : repeats=.FALSE., &
2408 : n_var=1, &
2409 : type_of_var=real_t, &
2410 : default_r_val=1.7_dp, &
2411 10502 : usage="BETA 1.3")
2412 10502 : CALL section_add_keyword(subsection, keyword)
2413 10502 : CALL keyword_release(keyword)
2414 :
2415 : CALL keyword_create(keyword, __LOCATION__, &
2416 : name="RHO_ZERO", &
2417 : variants=["RHO0"], &
2418 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
2419 : "of the interface solute-solvent", &
2420 : repeats=.FALSE., &
2421 : n_var=1, &
2422 : type_of_var=real_t, &
2423 : default_r_val=0.0006_dp, &
2424 21004 : usage="RHO_ZERO 0.0004")
2425 10502 : CALL section_add_keyword(subsection, keyword)
2426 10502 : CALL keyword_release(keyword)
2427 :
2428 10502 : CALL section_add_subsection(section, subsection)
2429 10502 : CALL section_release(subsection)
2430 :
2431 : CALL section_create(subsection, __LOCATION__, &
2432 : name="SAA_ANDREUSSI", &
2433 : description="Define the parameters of the dielectric smoothing function of "// &
2434 : "the solvent aware algorithm proposed by Andreussi et al.", &
2435 : citations=[Andreussi2019, Chai2025a], &
2436 : n_keywords=7, &
2437 : n_subsections=0, &
2438 31506 : repeats=.FALSE.)
2439 :
2440 : CALL keyword_create(keyword, __LOCATION__, &
2441 : name="RHO_MAX", &
2442 : description="Maximum density value used for the smoothing of the dielectric function", &
2443 : repeats=.FALSE., &
2444 : n_var=1, &
2445 : type_of_var=real_t, &
2446 : default_r_val=0.0035_dp, &
2447 10502 : usage="RHO_MAX 0.01")
2448 10502 : CALL section_add_keyword(subsection, keyword)
2449 10502 : CALL keyword_release(keyword)
2450 :
2451 : CALL keyword_create(keyword, __LOCATION__, &
2452 : name="RHO_MIN", &
2453 : description="Minimum density value used for the smoothing of the dielectric function", &
2454 : repeats=.FALSE., &
2455 : n_var=1, &
2456 : type_of_var=real_t, &
2457 : default_r_val=0.0001_dp, &
2458 10502 : usage="RHO_MIN 0.0003")
2459 10502 : CALL section_add_keyword(subsection, keyword)
2460 10502 : CALL keyword_release(keyword)
2461 :
2462 : CALL keyword_create(keyword, __LOCATION__, &
2463 : name="F0", &
2464 : description="The threshold of the filled fraction that controls whether a point in space "// &
2465 : "needs to be removed from the continuum", &
2466 : repeats=.FALSE., &
2467 : n_var=1, &
2468 : type_of_var=real_t, &
2469 : default_r_val=0.65_dp, &
2470 10502 : usage="F0 0.65")
2471 10502 : CALL section_add_keyword(subsection, keyword)
2472 10502 : CALL keyword_release(keyword)
2473 :
2474 : CALL keyword_create(keyword, __LOCATION__, &
2475 : name="DELTA_ETA", &
2476 : description="Controls the softness of function t(r)", &
2477 : repeats=.FALSE., &
2478 : n_var=1, &
2479 : type_of_var=real_t, &
2480 : default_r_val=0.02_dp, &
2481 10502 : usage="DELTA_ETA 0.02")
2482 10502 : CALL section_add_keyword(subsection, keyword)
2483 10502 : CALL keyword_release(keyword)
2484 :
2485 : CALL keyword_create(keyword, __LOCATION__, &
2486 : name="DELTA_ZETA", &
2487 : description="Controls the softness of function u(r)", &
2488 : repeats=.FALSE., &
2489 : n_var=1, &
2490 : type_of_var=real_t, &
2491 : unit_str='bohr', &
2492 : default_r_val=0.5_dp, &
2493 10502 : usage="DELTA_ZETA 0.5")
2494 10502 : CALL section_add_keyword(subsection, keyword)
2495 10502 : CALL keyword_release(keyword)
2496 :
2497 : CALL keyword_create(keyword, __LOCATION__, &
2498 : name="ALPHA_ZETA", &
2499 : description="The scaling factor for R_SOLV", &
2500 : repeats=.FALSE., &
2501 : n_var=1, &
2502 : type_of_var=real_t, &
2503 : default_r_val=2.0_dp, &
2504 10502 : usage="ALPHA_ZETA 2.0")
2505 10502 : CALL section_add_keyword(subsection, keyword)
2506 10502 : CALL keyword_release(keyword)
2507 :
2508 : CALL keyword_create(keyword, __LOCATION__, &
2509 : name="R_SOLV", &
2510 : description="The solvent radius", &
2511 : repeats=.FALSE., &
2512 : n_var=1, &
2513 : type_of_var=real_t, &
2514 : unit_str='bohr', &
2515 : default_r_val=2.6_dp, &
2516 10502 : usage="R_SOLV 2.6")
2517 10502 : CALL section_add_keyword(subsection, keyword)
2518 10502 : CALL keyword_release(keyword)
2519 :
2520 10502 : CALL section_add_subsection(section, subsection)
2521 10502 : CALL section_release(subsection)
2522 :
2523 10502 : END SUBROUTINE create_sccs_section
2524 :
2525 : ! **************************************************************************************************
2526 : !> \brief Create CP2K input section for the planar counter charge density
2527 : !> \param section ...
2528 : !> \author Ziwei Chai
2529 : !> \version 1.0
2530 : ! **************************************************************************************************
2531 10502 : SUBROUTINE create_pcc_section(section)
2532 :
2533 : TYPE(section_type), POINTER :: section
2534 :
2535 : TYPE(keyword_type), POINTER :: keyword
2536 :
2537 10502 : CPASSERT(.NOT. ASSOCIATED(section))
2538 :
2539 : CALL section_create(section, __LOCATION__, &
2540 : name="PLANAR_COUNTER_CHARGE", &
2541 : description="Define the parameters for the planar counter charge density", &
2542 : citations=[Chai2024a], &
2543 : n_keywords=4, &
2544 : n_subsections=0, &
2545 21004 : repeats=.FALSE.)
2546 :
2547 10502 : NULLIFY (keyword)
2548 :
2549 : CALL keyword_create(keyword, __LOCATION__, &
2550 : name="_SECTION_PARAMETERS_", &
2551 : description="Controls the activation of the planar counter charge section", &
2552 : usage="&PLANAR_COUNTER_CHARGE ON", &
2553 : default_l_val=.FALSE., &
2554 10502 : lone_keyword_l_val=.TRUE.)
2555 10502 : CALL section_add_keyword(section, keyword)
2556 10502 : CALL keyword_release(keyword)
2557 :
2558 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
2559 : enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2560 : enum_i_vals=[3, 1, 2], &
2561 : description="The coordinate plane that the surface is parallel to.", &
2562 : enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2563 : n_var=1, &
2564 : default_i_val=3, &
2565 10502 : usage="PARALLEL_PLANE XY")
2566 10502 : CALL section_add_keyword(section, keyword)
2567 10502 : CALL keyword_release(keyword)
2568 :
2569 : CALL keyword_create(keyword, __LOCATION__, &
2570 : name="DIST_EDGE", &
2571 : description="Controls the distance between the center of the Gaussian "// &
2572 : "and the cell boundary", &
2573 : usage="DIST_EDGE 1.0", &
2574 : unit_str="angstrom", &
2575 10502 : type_of_var=real_t)
2576 10502 : CALL section_add_keyword(section, keyword)
2577 10502 : CALL keyword_release(keyword)
2578 :
2579 : CALL keyword_create(keyword, __LOCATION__, &
2580 : name="GAU_C", &
2581 : description="Controls the spread of the Gaussian distribution", &
2582 : usage="GAU_C 0.1", &
2583 : unit_str="angstrom", &
2584 10502 : type_of_var=real_t)
2585 10502 : CALL section_add_keyword(section, keyword)
2586 10502 : CALL keyword_release(keyword)
2587 :
2588 10502 : END SUBROUTINE create_pcc_section
2589 :
2590 : ! **************************************************************************************************
2591 : !> \brief Create CP2K input section for calculating and printing the planar averaged
2592 : !> electrostatic potential (Hartree potential) for symmetric slab systems
2593 : !> \param section ...
2594 : !> \author Ziwei Chai
2595 : !> \version 1.0
2596 : ! **************************************************************************************************
2597 10502 : SUBROUTINE create_paep_section(section)
2598 :
2599 : TYPE(section_type), POINTER :: section
2600 :
2601 : TYPE(keyword_type), POINTER :: keyword
2602 :
2603 10502 : CPASSERT(.NOT. ASSOCIATED(section))
2604 :
2605 : CALL section_create(section, __LOCATION__, &
2606 : name="PLANAR_AVERAGED_V_HARTREE", &
2607 : description="Define the parameters for calculating and printing the planar "// &
2608 : "averaged electrostatic potential (Hartree potential) "// &
2609 : "for symmetric slab systems", &
2610 : n_keywords=2, &
2611 : n_subsections=0, &
2612 10502 : repeats=.FALSE.)
2613 :
2614 10502 : NULLIFY (keyword)
2615 :
2616 : CALL keyword_create(keyword, __LOCATION__, &
2617 : name="_SECTION_PARAMETERS_", &
2618 : description="Controls the activation of the planar averaged electrostatic "// &
2619 : "potential (Hartree potential) section", &
2620 : usage="&PLANAR_AVERAGED_V_HARTREE ON", &
2621 : default_l_val=.FALSE., &
2622 10502 : lone_keyword_l_val=.TRUE.)
2623 10502 : CALL section_add_keyword(section, keyword)
2624 10502 : CALL keyword_release(keyword)
2625 :
2626 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
2627 : enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2628 : enum_i_vals=[3, 1, 2], &
2629 : description="The coordinate plane that the surface is parallel to.", &
2630 : enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2631 : n_var=1, &
2632 : default_i_val=3, &
2633 10502 : usage="PARALLEL_PLANE XY")
2634 10502 : CALL section_add_keyword(section, keyword)
2635 10502 : CALL keyword_release(keyword)
2636 :
2637 10502 : END SUBROUTINE create_paep_section
2638 :
2639 : END MODULE input_cp2k_dft
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