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, Avezac2005, Bengtsson1999, Blochl1995, Brelaz1979, &
19 : Fattebert2002, Guidon2010, Iannuzzi2006, Kunert2003, Marek2025, Merlot2014, Perdew1981, &
20 : 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, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
50 : sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, &
51 : use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, weight_type_mass, &
52 : 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 9312 : 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 9312 : CPASSERT(.NOT. ASSOCIATED(section))
128 : CALL section_create(section, __LOCATION__, name="DFT", &
129 : description="Parameter needed by LCAO DFT programs", &
130 9312 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
131 :
132 9312 : NULLIFY (keyword)
133 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", &
134 : description="Name of the basis set file, may include a path", &
135 : usage="BASIS_SET_FILE_NAME <FILENAME>", &
136 : type_of_var=lchar_t, repeats=.TRUE., &
137 9312 : default_lc_val="BASIS_SET", n_var=1)
138 9312 : CALL section_add_keyword(section, keyword)
139 9312 : CALL keyword_release(keyword)
140 :
141 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
142 : description="Name of the pseudo potential file, may include a path", &
143 : usage="POTENTIAL_FILE_NAME <FILENAME>", &
144 9312 : default_lc_val="POTENTIAL")
145 9312 : CALL section_add_keyword(section, keyword)
146 9312 : CALL keyword_release(keyword)
147 :
148 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
149 : variants=["RESTART_FILE_NAME"], &
150 : description="Name of the wavefunction restart file, may include a path."// &
151 : " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
152 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
153 18624 : type_of_var=lchar_t)
154 9312 : CALL section_add_keyword(section, keyword)
155 9312 : CALL keyword_release(keyword)
156 :
157 : CALL keyword_create(keyword, __LOCATION__, &
158 : name="UKS", &
159 : variants=s2a("UNRESTRICTED_KOHN_SHAM", &
160 : "LSD", &
161 : "SPIN_POLARIZED"), &
162 : description="Requests a spin-polarized calculation using alpha "// &
163 : "and beta orbitals, i.e. no spin restriction is applied", &
164 : usage="LSD", &
165 : default_l_val=.FALSE., &
166 9312 : lone_keyword_l_val=.TRUE.)
167 9312 : CALL section_add_keyword(section, keyword)
168 9312 : CALL keyword_release(keyword)
169 : CALL keyword_create(keyword, __LOCATION__, &
170 : name="ROKS", &
171 : variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
172 : description="Requests a restricted open Kohn-Sham calculation", &
173 : usage="ROKS", &
174 : default_l_val=.FALSE., &
175 18624 : lone_keyword_l_val=.TRUE.)
176 9312 : CALL section_add_keyword(section, keyword)
177 9312 : CALL keyword_release(keyword)
178 : CALL keyword_create(keyword, __LOCATION__, &
179 : name="MULTIPLICITY", &
180 : variants=["MULTIP"], &
181 : description="Two times the total spin plus one. "// &
182 : "Specify 3 for a triplet, 4 for a quartet, "// &
183 : "and so on. Default is 1 (singlet) for an "// &
184 : "even number and 2 (doublet) for an odd number "// &
185 : "of electrons.", &
186 : usage="MULTIPLICITY 3", &
187 18624 : default_i_val=0) ! this default value is just a flag to get the above
188 9312 : CALL section_add_keyword(section, keyword)
189 9312 : CALL keyword_release(keyword)
190 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
191 : description="The total charge of the system", &
192 : usage="CHARGE -1", &
193 9312 : default_i_val=0)
194 9312 : CALL section_add_keyword(section, keyword)
195 9312 : CALL keyword_release(keyword)
196 :
197 : CALL keyword_create(keyword, __LOCATION__, &
198 : name="PLUS_U_METHOD", &
199 : description="Method employed for the calculation of the DFT+U contribution", &
200 : repeats=.FALSE., &
201 : enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
202 : enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges], &
203 : enum_desc=s2a("Method based on Lowdin population analysis "// &
204 : "(computationally expensive, since the diagonalization of the "// &
205 : "overlap matrix is required, but possibly more robust than Mulliken)", &
206 : "Method based on Mulliken population analysis using the net AO and "// &
207 : "overlap populations (computationally cheap method)", &
208 : "Method based on Mulliken gross orbital populations (GOP)"), &
209 : n_var=1, &
210 : default_i_val=plus_u_mulliken, &
211 9312 : usage="PLUS_U_METHOD Lowdin")
212 9312 : CALL section_add_keyword(section, keyword)
213 9312 : CALL keyword_release(keyword)
214 :
215 : CALL keyword_create(keyword, __LOCATION__, &
216 : name="RELAX_MULTIPLICITY", &
217 : variants=["RELAX_MULTIP"], &
218 : description="Tolerance in Hartrees. Do not enforce the occupation "// &
219 : "of alpha and beta MOs due to the initially "// &
220 : "defined multiplicity, but rather follow the Aufbau principle. "// &
221 : "A value greater than zero activates this option. "// &
222 : "If alpha/beta MOs differ in energy less than this tolerance, "// &
223 : "then alpha-MO occupation is preferred even if it is higher "// &
224 : "in energy (within the tolerance). "// &
225 : "Such spin-symmetry broken (spin-polarized) occupation is used "// &
226 : "as SCF input, which (is assumed to) bias the SCF "// &
227 : "towards a spin-polarized solution. "// &
228 : "Thus, larger tolerance increases chances of ending up "// &
229 : "with spin-polarization. "// &
230 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
231 : "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
232 : "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
233 : "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
234 : "and may raise errors when used with OT. "// &
235 : "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
236 : usage="RELAX_MULTIPLICITY 0.00001", &
237 : repeats=.FALSE., &
238 18624 : default_r_val=0.0_dp)
239 9312 : CALL section_add_keyword(section, keyword)
240 9312 : CALL keyword_release(keyword)
241 :
242 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
243 : description="Read the grid size for subcell generation in the construction of "// &
244 : "neighbor lists.", usage="SUBCELLS 1.5", &
245 9312 : n_var=1, default_r_val=2.0_dp)
246 9312 : CALL section_add_keyword(section, keyword)
247 9312 : CALL keyword_release(keyword)
248 :
249 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
250 : description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
251 : "Options={small,medium,large,huge}", &
252 : usage="AUTO_BASIS {basis_type} {basis_size}", &
253 27936 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
254 9312 : CALL section_add_keyword(section, keyword)
255 9312 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, &
258 : name="SURFACE_DIPOLE_CORRECTION", &
259 : variants=s2a("SURFACE_DIPOLE", &
260 : "SURF_DIP"), &
261 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
262 : "the electrostatic potential with "// &
263 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
264 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
265 : usage="SURF_DIP", &
266 : default_l_val=.FALSE., &
267 : lone_keyword_l_val=.TRUE., &
268 18624 : citations=[Bengtsson1999])
269 9312 : CALL section_add_keyword(section, keyword)
270 9312 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, &
273 : name="SURF_DIP_DIR", &
274 : description="Cartesian axis parallel to surface normal.", &
275 : enum_c_vals=s2a("X", "Y", "Z"), &
276 : enum_i_vals=[1, 2, 3], &
277 : enum_desc=s2a("Along x", "Along y", "Along z"), &
278 : n_var=1, &
279 : default_i_val=3, &
280 9312 : usage="SURF_DIP_DIR Z")
281 9312 : CALL section_add_keyword(section, keyword)
282 9312 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, &
285 : name="SURF_DIP_POS", &
286 : description="This keyword assigns an user defined position in Angstroms "// &
287 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
288 : "The default value is -1.0_dp which appplies the correction at a position "// &
289 : "that has minimum electron density on the grid.", &
290 : usage="SURF_DIP_POS -1.0_dp", &
291 9312 : default_r_val=-1.0_dp)
292 9312 : CALL section_add_keyword(section, keyword)
293 9312 : CALL keyword_release(keyword)
294 :
295 : CALL keyword_create(keyword, __LOCATION__, &
296 : name="SURF_DIP_SWITCH", &
297 : description="WARNING: Experimental feature under development that will help the "// &
298 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
299 : "surface dipole correction is switched off if the calculation does not converge in "// &
300 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
301 : "The default value is .FALSE.", &
302 : usage="SURF_DIP_SWITCH .TRUE.", &
303 : default_l_val=.FALSE., &
304 9312 : lone_keyword_l_val=.TRUE.)
305 9312 : CALL section_add_keyword(section, keyword)
306 9312 : CALL keyword_release(keyword)
307 :
308 : CALL keyword_create(keyword, __LOCATION__, &
309 : name="CORE_CORR_DIP", &
310 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
311 : "correction is switched on, presence of this keyword will adjust electron "// &
312 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
313 : "The default value is .FALSE.", &
314 : usage="CORE_CORR_DIP .TRUE.", &
315 : default_l_val=.FALSE., &
316 9312 : lone_keyword_l_val=.TRUE.)
317 9312 : CALL section_add_keyword(section, keyword)
318 9312 : CALL keyword_release(keyword)
319 :
320 : CALL keyword_create(keyword, __LOCATION__, &
321 : name="SORT_BASIS", &
322 : description="Sort basis sets according to a certain criterion. ", &
323 : enum_c_vals=s2a("DEFAULT", "EXP"), &
324 : enum_i_vals=[basis_sort_default, basis_sort_zet], &
325 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
326 : default_i_val=basis_sort_default, &
327 9312 : usage="SORT_BASIS EXP")
328 9312 : CALL section_add_keyword(section, keyword)
329 9312 : CALL keyword_release(keyword)
330 :
331 9312 : NULLIFY (subsection)
332 9312 : CALL create_scf_section(subsection)
333 9312 : CALL section_add_subsection(section, subsection)
334 9312 : CALL section_release(subsection)
335 :
336 9312 : CALL create_ls_scf_section(subsection)
337 9312 : CALL section_add_subsection(section, subsection)
338 9312 : CALL section_release(subsection)
339 :
340 9312 : CALL create_almo_scf_section(subsection)
341 9312 : CALL section_add_subsection(section, subsection)
342 9312 : CALL section_release(subsection)
343 :
344 9312 : CALL create_kg_section(subsection)
345 9312 : CALL section_add_subsection(section, subsection)
346 9312 : CALL section_release(subsection)
347 :
348 9312 : CALL create_harris_section(subsection)
349 9312 : CALL section_add_subsection(section, subsection)
350 9312 : CALL section_release(subsection)
351 :
352 9312 : CALL create_ec_section(subsection)
353 9312 : CALL section_add_subsection(section, subsection)
354 9312 : CALL section_release(subsection)
355 :
356 9312 : CALL create_exstate_section(subsection)
357 9312 : CALL section_add_subsection(section, subsection)
358 9312 : CALL section_release(subsection)
359 :
360 9312 : CALL create_admm_section(subsection)
361 9312 : CALL section_add_subsection(section, subsection)
362 9312 : CALL section_release(subsection)
363 :
364 9312 : CALL create_qs_section(subsection)
365 9312 : CALL section_add_subsection(section, subsection)
366 9312 : CALL section_release(subsection)
367 :
368 9312 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
369 9312 : CALL section_add_subsection(section, subsection)
370 9312 : CALL section_release(subsection)
371 :
372 9312 : CALL create_xc_section(subsection)
373 9312 : CALL section_add_subsection(section, subsection)
374 9312 : CALL section_release(subsection)
375 :
376 9312 : CALL create_relativistic_section(subsection)
377 9312 : CALL section_add_subsection(section, subsection)
378 9312 : CALL section_release(subsection)
379 :
380 9312 : CALL create_sic_section(subsection)
381 9312 : CALL section_add_subsection(section, subsection)
382 9312 : CALL section_release(subsection)
383 :
384 9312 : CALL create_low_spin_roks_section(subsection)
385 9312 : CALL section_add_subsection(section, subsection)
386 9312 : CALL section_release(subsection)
387 :
388 9312 : CALL create_efield_section(subsection)
389 9312 : CALL section_add_subsection(section, subsection)
390 9312 : CALL section_release(subsection)
391 :
392 9312 : CALL create_per_efield_section(subsection)
393 9312 : CALL section_add_subsection(section, subsection)
394 9312 : CALL section_release(subsection)
395 :
396 9312 : CALL create_ext_pot_section(subsection)
397 9312 : CALL section_add_subsection(section, subsection)
398 9312 : CALL section_release(subsection)
399 :
400 9312 : CALL create_transport_section(subsection)
401 9312 : CALL section_add_subsection(section, subsection)
402 9312 : CALL section_release(subsection)
403 :
404 : ! ZMP sections to include the external density or v_xc potential
405 9312 : CALL create_ext_den_section(subsection)
406 9312 : CALL section_add_subsection(section, subsection)
407 9312 : CALL section_release(subsection)
408 :
409 9312 : CALL create_ext_vxc_section(subsection)
410 9312 : CALL section_add_subsection(section, subsection)
411 9312 : CALL section_release(subsection)
412 :
413 9312 : CALL create_poisson_section(subsection)
414 9312 : CALL section_add_subsection(section, subsection)
415 9312 : CALL section_release(subsection)
416 :
417 9312 : CALL create_kpoints_section(subsection)
418 9312 : CALL section_add_subsection(section, subsection)
419 9312 : CALL section_release(subsection)
420 :
421 9312 : CALL create_kpoint_set_section(subsection)
422 9312 : CALL section_add_subsection(section, subsection)
423 9312 : CALL section_release(subsection)
424 :
425 9312 : CALL create_implicit_solv_section(subsection)
426 9312 : CALL section_add_subsection(section, subsection)
427 9312 : CALL section_release(subsection)
428 :
429 9312 : CALL create_density_fitting_section(subsection)
430 9312 : CALL section_add_subsection(section, subsection)
431 9312 : CALL section_release(subsection)
432 :
433 9312 : CALL create_xas_section(subsection)
434 9312 : CALL section_add_subsection(section, subsection)
435 9312 : CALL section_release(subsection)
436 :
437 9312 : CALL create_xas_tdp_section(subsection)
438 9312 : CALL section_add_subsection(section, subsection)
439 9312 : CALL section_release(subsection)
440 :
441 9312 : CALL create_localize_section(subsection)
442 9312 : CALL section_add_subsection(section, subsection)
443 9312 : CALL section_release(subsection)
444 :
445 9312 : CALL create_rtp_section(subsection)
446 9312 : CALL section_add_subsection(section, subsection)
447 9312 : CALL section_release(subsection)
448 :
449 9312 : CALL create_print_dft_section(subsection)
450 9312 : CALL section_add_subsection(section, subsection)
451 9312 : CALL section_release(subsection)
452 :
453 9312 : CALL create_sccs_section(subsection)
454 9312 : CALL section_add_subsection(section, subsection)
455 9312 : CALL section_release(subsection)
456 :
457 9312 : CALL create_active_space_section(subsection)
458 9312 : CALL section_add_subsection(section, subsection)
459 9312 : CALL section_release(subsection)
460 :
461 9312 : CALL create_dft_smeagol_section(subsection)
462 9312 : CALL section_add_subsection(section, subsection)
463 9312 : CALL section_release(subsection)
464 :
465 9312 : CALL create_hairy_probes_section(subsection)
466 9312 : CALL section_add_subsection(section, subsection)
467 9312 : CALL section_release(subsection)
468 :
469 9312 : END SUBROUTINE create_dft_section
470 :
471 : ! **************************************************************************************************
472 : !> \brief Hairy Probe DFT Model
473 : !> \param section ...
474 : !> \author Margherita Buraschi
475 : ! **************************************************************************************************
476 :
477 9312 : SUBROUTINE create_hairy_probes_section(section)
478 : TYPE(section_type), POINTER :: section
479 :
480 : TYPE(keyword_type), POINTER :: keyword
481 :
482 9312 : NULLIFY (keyword)
483 9312 : CPASSERT(.NOT. ASSOCIATED(section))
484 : CALL section_create(section, __LOCATION__, &
485 : name="HAIRY_PROBES", &
486 : description="Sets up a Hairy Probe calculation. ", &
487 9312 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, &
490 : name="_SECTION_PARAMETERS_", &
491 : description="Controls the activation of hairy probe", &
492 : usage="&HAIRY_PROBES ON", &
493 : default_l_val=.FALSE., &
494 9312 : lone_keyword_l_val=.TRUE.)
495 9312 : CALL section_add_keyword(section, keyword)
496 9312 : CALL keyword_release(keyword)
497 :
498 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_IDS", &
499 : description="Indexes of the atoms to which the probes are attached.", &
500 : usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
501 9312 : type_of_var=integer_t, n_var=-1)
502 9312 : CALL section_add_keyword(section, keyword)
503 9312 : CALL keyword_release(keyword)
504 :
505 : CALL keyword_create(keyword, __LOCATION__, name="T", &
506 : description="Electronic temperature [K]", &
507 : usage="T <REAL>", &
508 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
509 9312 : unit_str="K")
510 9312 : CALL section_add_keyword(section, keyword)
511 9312 : CALL keyword_release(keyword)
512 :
513 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
514 : description="Chemical potential of the electrons in the probes [eV] ", &
515 : usage="MU <REAL>", &
516 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
517 9312 : unit_str="eV")
518 9312 : CALL section_add_keyword(section, keyword)
519 9312 : CALL keyword_release(keyword)
520 :
521 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
522 : description="Parameter for solution probes ", &
523 : usage="ALPHA <REAL>", &
524 9312 : default_r_val=1.0_dp)
525 9312 : CALL section_add_keyword(section, keyword)
526 9312 : CALL keyword_release(keyword)
527 :
528 : CALL keyword_create(keyword, __LOCATION__, name="EPS_HP", &
529 : description=" Tolerance for accuracy checks on occupation numbers "// &
530 : "calculated using hair-probes. ", &
531 : usage="EPS_HP <REAL>", &
532 9312 : default_r_val=1.0E-5_dp)
533 9312 : CALL section_add_keyword(section, keyword)
534 9312 : CALL keyword_release(keyword)
535 9312 : END SUBROUTINE create_hairy_probes_section
536 : !####################################################################################
537 :
538 : ! **************************************************************************************************
539 : !> \brief Implicit Solvation Model
540 : !> \param section ...
541 : !> \author tlaino
542 : ! **************************************************************************************************
543 9312 : SUBROUTINE create_implicit_solv_section(section)
544 : TYPE(section_type), POINTER :: section
545 :
546 : TYPE(keyword_type), POINTER :: keyword
547 : TYPE(section_type), POINTER :: print_key, subsection
548 :
549 9312 : NULLIFY (keyword, subsection, print_key)
550 9312 : CPASSERT(.NOT. ASSOCIATED(section))
551 : CALL section_create(section, __LOCATION__, name="SCRF", &
552 : description="Adds an implicit solvation model to the DFT calculation."// &
553 : " Know also as Self Consistent Reaction Field.", &
554 9312 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
555 :
556 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
557 : description="Value of the dielectric constant outside the sphere", &
558 : usage="EPS_OUT <REAL>", &
559 9312 : default_r_val=1.0_dp)
560 9312 : CALL section_add_keyword(section, keyword)
561 9312 : CALL keyword_release(keyword)
562 :
563 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
564 : description="Maximum value of L used in the multipole expansion", &
565 : usage="LMAX <INTEGER>", &
566 9312 : default_i_val=3)
567 9312 : CALL section_add_keyword(section, keyword)
568 9312 : CALL keyword_release(keyword)
569 :
570 9312 : CALL create_sphere_section(subsection)
571 9312 : CALL section_add_subsection(section, subsection)
572 9312 : CALL section_release(subsection)
573 :
574 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
575 : description="Controls the printing basic info about the method", &
576 9312 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
577 9312 : CALL section_add_subsection(section, print_key)
578 9312 : CALL section_release(print_key)
579 :
580 9312 : END SUBROUTINE create_implicit_solv_section
581 :
582 : ! **************************************************************************************************
583 : !> \brief Create Sphere cavity
584 : !> \param section ...
585 : !> \author tlaino
586 : ! **************************************************************************************************
587 9312 : SUBROUTINE create_sphere_section(section)
588 : TYPE(section_type), POINTER :: section
589 :
590 : TYPE(keyword_type), POINTER :: keyword
591 : TYPE(section_type), POINTER :: subsection
592 :
593 9312 : NULLIFY (keyword, subsection)
594 9312 : CPASSERT(.NOT. ASSOCIATED(section))
595 : CALL section_create(section, __LOCATION__, name="SPHERE", &
596 : description="Treats the implicit solvent environment like a sphere", &
597 9312 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
598 :
599 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
600 : description="Value of the spherical cavity in the dielectric medium", &
601 : usage="RADIUS <REAL>", &
602 : unit_str="angstrom", &
603 9312 : type_of_var=real_t)
604 9312 : CALL section_add_keyword(section, keyword)
605 9312 : CALL keyword_release(keyword)
606 :
607 9312 : CALL create_center_section(subsection)
608 9312 : CALL section_add_subsection(section, subsection)
609 9312 : CALL section_release(subsection)
610 :
611 9312 : END SUBROUTINE create_sphere_section
612 :
613 : ! **************************************************************************************************
614 : !> \brief ...
615 : !> \param section ...
616 : !> \author tlaino
617 : ! **************************************************************************************************
618 9312 : SUBROUTINE create_center_section(section)
619 : TYPE(section_type), POINTER :: section
620 :
621 : TYPE(keyword_type), POINTER :: keyword
622 :
623 9312 : NULLIFY (keyword)
624 9312 : CPASSERT(.NOT. ASSOCIATED(section))
625 : CALL section_create(section, __LOCATION__, name="CENTER", &
626 : description="Defines the center of the sphere.", &
627 9312 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
628 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
629 : description="Coordinates of the center of the sphere", &
630 : usage="XYZ <REAL> <REAL> <REAL>", &
631 : unit_str="angstrom", &
632 9312 : type_of_var=real_t, n_var=3)
633 9312 : CALL section_add_keyword(section, keyword)
634 9312 : CALL keyword_release(keyword)
635 :
636 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
637 : description="Defines a list of atoms to define the center of the sphere", &
638 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
639 9312 : type_of_var=integer_t, n_var=-1)
640 9312 : CALL section_add_keyword(section, keyword)
641 9312 : CALL keyword_release(keyword)
642 :
643 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
644 : description="Defines the weight used to define the center of the sphere"// &
645 : " (if ATOM_LIST is provided)", &
646 : usage="WEIGHT_TYPE (UNIT|MASS)", &
647 : enum_c_vals=["UNIT", "MASS"], &
648 : enum_i_vals=[weight_type_unit, weight_type_mass], &
649 27936 : default_i_val=weight_type_unit)
650 9312 : CALL section_add_keyword(section, keyword)
651 9312 : CALL keyword_release(keyword)
652 :
653 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
654 : description="Specify if the center of the sphere should be fixed or"// &
655 : " allowed to move", &
656 : usage="FIXED <LOGICAL>", &
657 9312 : default_l_val=.TRUE.)
658 9312 : CALL section_add_keyword(section, keyword)
659 9312 : CALL keyword_release(keyword)
660 :
661 9312 : END SUBROUTINE create_center_section
662 :
663 : ! **************************************************************************************************
664 : !> \brief ...
665 : !> \param section ...
666 : ! **************************************************************************************************
667 9312 : SUBROUTINE create_admm_section(section)
668 : TYPE(section_type), POINTER :: section
669 :
670 : TYPE(keyword_type), POINTER :: keyword
671 :
672 9312 : NULLIFY (keyword)
673 9312 : CPASSERT(.NOT. ASSOCIATED(section))
674 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
675 : description="Parameters needed for the ADMM method.", &
676 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
677 18624 : citations=[Guidon2010])
678 :
679 : CALL keyword_create( &
680 : keyword, __LOCATION__, &
681 : name="ADMM_TYPE", &
682 : description="Type of ADMM (sort name) as refered in literature. "// &
683 : "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
684 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
685 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
686 : "ADMM1 method from Guidon2010", &
687 : "ADMM2 method from Guidon2010", &
688 : "ADMMS method from Merlot2014", &
689 : "ADMMP method from Merlot2014", &
690 : "ADMMQ method from Merlot2014"), &
691 : enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
692 : default_i_val=no_admm_type, &
693 27936 : citations=[Guidon2010, Merlot2014])
694 9312 : CALL section_add_keyword(section, keyword)
695 9312 : CALL keyword_release(keyword)
696 :
697 : CALL keyword_create( &
698 : keyword, __LOCATION__, &
699 : name="ADMM_PURIFICATION_METHOD", &
700 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
701 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
702 : enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
703 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
704 : do_admm_purify_mcweeny, do_admm_purify_none_dm], &
705 : enum_desc=s2a("Do not apply any purification", &
706 : "Perform purification via general Cauchy representation", &
707 : "Perform purification via Cauchy representation in occupied subspace", &
708 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
709 : "Calculate MO derivatives via Cauchy representation by inversion", &
710 : "Perform original McWeeny purification via matrix multiplications", &
711 : "Do not apply any purification, works directly with density matrix"), &
712 9312 : default_i_val=do_admm_purify_mo_diag)
713 9312 : CALL section_add_keyword(section, keyword)
714 9312 : CALL keyword_release(keyword)
715 :
716 : CALL keyword_create( &
717 : keyword, __LOCATION__, &
718 : name="METHOD", &
719 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
720 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
721 : "CHARGE_CONSTRAINED_PROJECTION"), &
722 : enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
723 : do_admm_charge_constrained_projection], &
724 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
725 : "Construct auxiliary density from a blocked Fock matrix,"// &
726 : " but use the original matrix for purification.", &
727 : "Construct auxiliary density from a blocked Fock matrix.", &
728 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
729 9312 : default_i_val=do_admm_basis_projection)
730 9312 : CALL section_add_keyword(section, keyword)
731 9312 : CALL keyword_release(keyword)
732 :
733 : CALL keyword_create( &
734 : keyword, __LOCATION__, &
735 : name="EXCH_SCALING_MODEL", &
736 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
737 : enum_c_vals=s2a("NONE", "MERLOT"), &
738 : enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
739 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
740 : "Exchange scaling according to Merlot (2014)"), &
741 9312 : default_i_val=do_admm_exch_scaling_none)
742 9312 : CALL section_add_keyword(section, keyword)
743 9312 : CALL keyword_release(keyword)
744 :
745 : CALL keyword_create( &
746 : keyword, __LOCATION__, &
747 : name="EXCH_CORRECTION_FUNC", &
748 : description="Exchange functional which is used for the ADMM correction. "// &
749 : "LibXC implementations require linking with LibXC", &
750 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
751 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
752 : enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
753 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
754 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
755 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
756 : do_admm_aux_exch_func_sx_libxc], &
757 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
758 : "Use PBEX functional for exchange correction.", &
759 : "No correction: X(D)-x(d)-> 0.", &
760 : "Use OPTX functional for exchange correction.", &
761 : "Use Becke88X functional for exchange correction.", &
762 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
763 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
764 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
765 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
766 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
767 9312 : default_i_val=do_admm_aux_exch_func_default)
768 9312 : CALL section_add_keyword(section, keyword)
769 9312 : CALL keyword_release(keyword)
770 :
771 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
772 : description="OPTX a1 coefficient", &
773 9312 : default_r_val=1.05151_dp)
774 9312 : CALL section_add_keyword(section, keyword)
775 9312 : CALL keyword_release(keyword)
776 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
777 : description="OPTX a2 coefficient", &
778 9312 : default_r_val=1.43169_dp)
779 9312 : CALL section_add_keyword(section, keyword)
780 9312 : CALL keyword_release(keyword)
781 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
782 : description="OPTX gamma coefficient", &
783 9312 : default_r_val=0.006_dp)
784 9312 : CALL section_add_keyword(section, keyword)
785 9312 : CALL keyword_release(keyword)
786 :
787 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
788 : description="Specifies a list of atoms.", &
789 : usage="BLOCK_LIST {integer} {integer} .. {integer}", &
790 9312 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
791 9312 : CALL section_add_keyword(section, keyword)
792 9312 : CALL keyword_release(keyword)
793 :
794 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
795 : description="Define accuracy of DBCSR operations", &
796 9312 : usage="EPS_FILTER", default_r_val=0.0_dp)
797 9312 : CALL section_add_keyword(section, keyword)
798 9312 : CALL keyword_release(keyword)
799 :
800 9312 : END SUBROUTINE create_admm_section
801 :
802 : ! **************************************************************************************************
803 : !> \brief ...
804 : !> \param section ...
805 : ! **************************************************************************************************
806 9312 : SUBROUTINE create_density_fitting_section(section)
807 : TYPE(section_type), POINTER :: section
808 :
809 : TYPE(keyword_type), POINTER :: keyword
810 : TYPE(section_type), POINTER :: print_key
811 :
812 9312 : NULLIFY (keyword, print_key)
813 9312 : CPASSERT(.NOT. ASSOCIATED(section))
814 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
815 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
816 : "atomic point charges (DDAPC) charges)", &
817 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
818 18624 : citations=[Blochl1995])
819 :
820 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
821 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
822 : usage="NUM_GAUSS {integer}", &
823 9312 : n_var=1, type_of_var=integer_t, default_i_val=3)
824 9312 : CALL section_add_keyword(section, keyword)
825 9312 : CALL keyword_release(keyword)
826 :
827 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
828 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
829 : usage="PFACTOR {real}", &
830 9312 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
831 9312 : CALL section_add_keyword(section, keyword)
832 9312 : CALL keyword_release(keyword)
833 :
834 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
835 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
836 : " obtained with the progression factor.", &
837 : usage="MIN_RADIUS {real}", &
838 9312 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
839 9312 : CALL section_add_keyword(section, keyword)
840 9312 : CALL keyword_release(keyword)
841 :
842 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
843 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
844 : " of this keyword disables all other keywords of this section.", &
845 : usage="RADII {real} {real} .. {real}", &
846 9312 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
847 9312 : CALL section_add_keyword(section, keyword)
848 9312 : CALL keyword_release(keyword)
849 :
850 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
851 : description="Cutoff for charge fit in G-space.", &
852 : usage="GCUT {real}", &
853 9312 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
854 9312 : CALL section_add_keyword(section, keyword)
855 9312 : CALL keyword_release(keyword)
856 :
857 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
858 : description="Controls the printing of basic information during the run", &
859 9312 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
862 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
863 : usage="CONDITION_NUMBER <LOGICAL>", &
864 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
865 9312 : CALL section_add_keyword(print_key, keyword)
866 9312 : CALL keyword_release(keyword)
867 :
868 9312 : CALL section_add_subsection(section, print_key)
869 9312 : CALL section_release(print_key)
870 :
871 9312 : END SUBROUTINE create_density_fitting_section
872 :
873 : ! **************************************************************************************************
874 : !> \brief creates the input section for the relativistic part
875 : !> \param section the section to create
876 : !> \author jens
877 : ! **************************************************************************************************
878 9312 : SUBROUTINE create_relativistic_section(section)
879 : TYPE(section_type), POINTER :: section
880 :
881 : TYPE(keyword_type), POINTER :: keyword
882 :
883 9312 : CPASSERT(.NOT. ASSOCIATED(section))
884 : CALL section_create(section, __LOCATION__, name="relativistic", &
885 : description="parameters needed and setup for relativistic calculations", &
886 9312 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
887 :
888 9312 : NULLIFY (keyword)
889 :
890 : CALL keyword_create(keyword, __LOCATION__, name="method", &
891 : description="type of relativistic correction used", &
892 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
893 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
894 : enum_i_vals=[rel_none, rel_dkh, rel_zora], &
895 : enum_desc=s2a("Use no relativistic correction", &
896 : "Use Douglas-Kroll-Hess method", &
897 9312 : "Use ZORA method"))
898 9312 : CALL section_add_keyword(section, keyword)
899 9312 : CALL keyword_release(keyword)
900 :
901 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
902 : description="The order of the DKH transformation ", &
903 9312 : usage="DKH_order 2", default_i_val=2)
904 9312 : CALL section_add_keyword(section, keyword)
905 9312 : CALL keyword_release(keyword)
906 :
907 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
908 : description="Type of ZORA method to be used", &
909 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
910 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
911 : enum_desc=s2a("Full ZORA method (not implemented)", &
912 : "ZORA with atomic model potential", &
913 : "Scaled ZORA with atomic model potential"), &
914 9312 : enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
915 9312 : CALL section_add_keyword(section, keyword)
916 9312 : CALL keyword_release(keyword)
917 :
918 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
919 : description="Type of DKH transformation", &
920 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
921 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
922 : enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
923 : enum_desc=s2a("Use full matrix transformation", &
924 : "Use transformation blocked by molecule", &
925 9312 : "Use atomic blocks"))
926 9312 : CALL section_add_keyword(section, keyword)
927 9312 : CALL keyword_release(keyword)
928 :
929 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
930 : description="The minimal atomic number considered for atom transformation", &
931 9312 : usage="z_cutoff 50", default_i_val=1)
932 9312 : CALL section_add_keyword(section, keyword)
933 9312 : CALL keyword_release(keyword)
934 :
935 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
936 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
937 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
938 : enum_c_vals=s2a("FULL", "ERFC"), &
939 9312 : enum_i_vals=[rel_pot_full, rel_pot_erfc])
940 9312 : CALL section_add_keyword(section, keyword)
941 9312 : CALL keyword_release(keyword)
942 :
943 9312 : END SUBROUTINE create_relativistic_section
944 :
945 : ! **************************************************************************************************
946 : !> \brief creates the KG section
947 : !> \param section ...
948 : !> \author Martin Haeufel [2012.07]
949 : ! **************************************************************************************************
950 9312 : SUBROUTINE create_kg_section(section)
951 : TYPE(section_type), POINTER :: section
952 :
953 : TYPE(keyword_type), POINTER :: keyword
954 : TYPE(section_type), POINTER :: print_key, subsection
955 :
956 9312 : CPASSERT(.NOT. ASSOCIATED(section))
957 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
958 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
959 : " into molecular subunits", &
960 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
961 37248 : citations=[Iannuzzi2006, Brelaz1979, Andermatt2016])
962 :
963 9312 : NULLIFY (keyword, subsection, print_key)
964 :
965 : ! add a XC section
966 9312 : CALL create_xc_section(subsection)
967 9312 : CALL section_add_subsection(section, subsection)
968 9312 : CALL section_release(subsection)
969 :
970 : ! add LRI section
971 9312 : CALL create_lrigpw_section(subsection)
972 9312 : CALL section_add_subsection(section, subsection)
973 9312 : CALL section_release(subsection)
974 :
975 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
976 : description="Which algorithm to use for coloring.", &
977 : usage="COLORING_METHOD GREEDY", &
978 : default_i_val=kg_color_dsatur, &
979 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
980 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
981 : "Greedy, fast coloring, less accurate"), &
982 9312 : enum_i_vals=[kg_color_dsatur, kg_color_greedy])
983 9312 : CALL section_add_keyword(section, keyword)
984 9312 : CALL keyword_release(keyword)
985 :
986 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
987 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
988 : usage="TNADD_METHOD ATOMIC", &
989 : default_i_val=kg_tnadd_embed, &
990 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
991 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
992 : "Use full embedding potential with RI density fitting", &
993 : "Use sum of atomic model potentials", &
994 : "Do not use kinetic energy embedding"), &
995 9312 : enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
996 9312 : CALL section_add_keyword(section, keyword)
997 9312 : CALL keyword_release(keyword)
998 :
999 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
1000 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1001 : usage="INTEGRATION_GRID MEDIUM", &
1002 9312 : default_c_val="MEDIUM")
1003 9312 : CALL section_add_keyword(section, keyword)
1004 9312 : CALL keyword_release(keyword)
1005 :
1006 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1007 : description="Print section", &
1008 9312 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1009 :
1010 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
1011 : description="Controls the printing of the neighbor lists.", &
1012 9312 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1013 :
1014 : CALL keyword_create(keyword, __LOCATION__, &
1015 : name="SAB_ORB_FULL", &
1016 : description="Activates the printing of the full orbital "// &
1017 : "orbital neighbor lists.", &
1018 : default_l_val=.FALSE., &
1019 9312 : lone_keyword_l_val=.TRUE.)
1020 9312 : CALL section_add_keyword(print_key, keyword)
1021 9312 : CALL keyword_release(keyword)
1022 :
1023 : CALL keyword_create(keyword, __LOCATION__, &
1024 : name="SAB_ORB_MOLECULAR", &
1025 : description="Activates the printing of the orbital "// &
1026 : "orbital neighbor lists for molecular subsets.", &
1027 : default_l_val=.FALSE., &
1028 9312 : lone_keyword_l_val=.TRUE.)
1029 9312 : CALL section_add_keyword(print_key, keyword)
1030 9312 : CALL keyword_release(keyword)
1031 :
1032 : CALL keyword_create(keyword, __LOCATION__, &
1033 : name="SAC_KIN", &
1034 : description="Activates the printing of the orbital "// &
1035 : "atomic potential neighbor list.", &
1036 : default_l_val=.FALSE., &
1037 9312 : lone_keyword_l_val=.TRUE.)
1038 9312 : CALL section_add_keyword(print_key, keyword)
1039 9312 : CALL keyword_release(keyword)
1040 :
1041 9312 : CALL section_add_subsection(subsection, print_key)
1042 9312 : CALL section_release(print_key)
1043 :
1044 9312 : CALL section_add_subsection(section, subsection)
1045 9312 : CALL section_release(subsection)
1046 :
1047 9312 : END SUBROUTINE create_kg_section
1048 :
1049 : ! **************************************************************************************************
1050 : !> \brief Create the BSSE section for counterpoise correction
1051 : !> \param section the section to create
1052 : !> \author teo
1053 : ! **************************************************************************************************
1054 9296 : SUBROUTINE create_bsse_section(section)
1055 : TYPE(section_type), POINTER :: section
1056 :
1057 : TYPE(keyword_type), POINTER :: keyword
1058 : TYPE(section_type), POINTER :: subsection
1059 :
1060 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1061 : CALL section_create(section, __LOCATION__, name="BSSE", &
1062 : description="This section is used to set up the BSSE calculation. "// &
1063 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1064 : "with the GHOST keyword specified, in addition to the other required fields.", &
1065 9296 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1066 :
1067 9296 : NULLIFY (keyword, subsection)
1068 : ! FRAGMENT SECTION
1069 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
1070 : description="Specify the atom number belonging to this fragment.", &
1071 9296 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1072 :
1073 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1074 : description="Specifies a list of atoms.", &
1075 : usage="LIST {integer} {integer} .. {integer}", &
1076 9296 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
1077 9296 : CALL section_add_keyword(subsection, keyword)
1078 9296 : CALL keyword_release(keyword)
1079 :
1080 9296 : CALL section_add_subsection(section, subsection)
1081 9296 : CALL section_release(subsection)
1082 :
1083 : ! CONFIGURATION SECTION
1084 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
1085 : description="Specify additional parameters for the combinatorial configurations. "// &
1086 : "Use this section to manually specify charge and multiplicity of the fragments "// &
1087 : "and their combinations.", &
1088 9296 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1089 :
1090 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
1091 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1092 : "1 specifies the respective fragment as used, 0 as unused.", &
1093 : usage="GLB_CONF {integer} {integer} .. {integer}", &
1094 9296 : n_var=-1, type_of_var=integer_t)
1095 9296 : CALL section_add_keyword(subsection, keyword)
1096 9296 : CALL keyword_release(keyword)
1097 :
1098 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
1099 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1100 : "1 specifies the respective fragment as real, 0 as ghost.", &
1101 : usage="SUB_CONF {integer} {integer} .. {integer}", &
1102 9296 : n_var=-1, type_of_var=integer_t)
1103 9296 : CALL section_add_keyword(subsection, keyword)
1104 9296 : CALL keyword_release(keyword)
1105 :
1106 : CALL keyword_create(keyword, __LOCATION__, &
1107 : name="MULTIPLICITY", &
1108 : variants=["MULTIP"], &
1109 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1110 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1111 : "even number and 2 (doublet) for an odd number of electrons.", &
1112 : usage="MULTIPLICITY 3", &
1113 18592 : default_i_val=0) ! this default value is just a flag to get the above
1114 9296 : CALL section_add_keyword(subsection, keyword)
1115 9296 : CALL keyword_release(keyword)
1116 :
1117 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1118 : description="The total charge for each fragment.", &
1119 : usage="CHARGE -1", &
1120 9296 : default_i_val=0)
1121 9296 : CALL section_add_keyword(subsection, keyword)
1122 9296 : CALL keyword_release(keyword)
1123 9296 : CALL section_add_subsection(section, subsection)
1124 9296 : CALL section_release(subsection)
1125 :
1126 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
1127 : description="This section contains the energies of the fragments already"// &
1128 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1129 9296 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1130 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1131 : description="The energy computed for each fragment", repeats=.TRUE., &
1132 9296 : usage="{REAL}", type_of_var=real_t)
1133 9296 : CALL section_add_keyword(subsection, keyword)
1134 9296 : CALL keyword_release(keyword)
1135 9296 : CALL section_add_subsection(section, subsection)
1136 9296 : CALL section_release(subsection)
1137 :
1138 9296 : CALL create_print_bsse_section(subsection)
1139 9296 : CALL section_add_subsection(section, subsection)
1140 9296 : CALL section_release(subsection)
1141 :
1142 9296 : END SUBROUTINE create_bsse_section
1143 :
1144 : ! **************************************************************************************************
1145 : !> \brief Create the print bsse section
1146 : !> \param section the section to create
1147 : !> \author teo
1148 : ! **************************************************************************************************
1149 9296 : SUBROUTINE create_print_bsse_section(section)
1150 : TYPE(section_type), POINTER :: section
1151 :
1152 : TYPE(section_type), POINTER :: print_key
1153 :
1154 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1155 : CALL section_create(section, __LOCATION__, name="print", &
1156 : description="Section of possible print options in BSSE code.", &
1157 9296 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1158 :
1159 9296 : NULLIFY (print_key)
1160 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1161 : description="Controls the printing of information regarding the run.", &
1162 9296 : print_level=low_print_level, filename="__STD_OUT__")
1163 9296 : CALL section_add_subsection(section, print_key)
1164 9296 : CALL section_release(print_key)
1165 :
1166 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1167 : description="Controls the dumping of the restart file during BSSE runs. "// &
1168 : "By default the restart is updated after each configuration calculation is "// &
1169 : "completed.", &
1170 : print_level=silent_print_level, common_iter_levels=0, &
1171 9296 : add_last=add_last_numeric, filename="")
1172 9296 : CALL section_add_subsection(section, print_key)
1173 9296 : CALL section_release(print_key)
1174 :
1175 9296 : END SUBROUTINE create_print_bsse_section
1176 :
1177 : ! **************************************************************************************************
1178 : !> \brief input section for optional parameters for RIGPW
1179 : !> \param section the section to create
1180 : !> \author JGH [06.2017]
1181 : ! **************************************************************************************************
1182 0 : SUBROUTINE create_rigpw_section(section)
1183 : TYPE(section_type), POINTER :: section
1184 :
1185 0 : CPASSERT(.NOT. ASSOCIATED(section))
1186 : CALL section_create(section, __LOCATION__, name="RIGPW", &
1187 : description="This section specifies optional parameters for RIGPW.", &
1188 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1189 :
1190 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1191 : ! description="Specifies whether to calculate the inverse or the "// &
1192 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
1193 : ! "basis set. Calculating the pseudoinverse is necessary "// &
1194 : ! "for very large auxiliary basis sets, but more expensive. "// &
1195 : ! "Using the pseudoinverse, consistent forces are not "// &
1196 : ! "guaranteed yet.", &
1197 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
1198 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1199 : ! "AUTOSELECT"), &
1200 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1201 : ! "Calculate the pseuodinverse of the overlap matrix "// &
1202 : ! "using singular value decomposition.", &
1203 : ! "Calculate the pseudoinverse of the overlap matrix "// &
1204 : ! "by prior diagonalization.", &
1205 : ! "Choose automatically for each pair whether to "// &
1206 : ! "calculate the inverse or pseudoinverse based on the "// &
1207 : ! "condition number of the overlap matrix for each pair. "// &
1208 : ! "Calculating the pseudoinverse is much more expensive."), &
1209 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1210 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1211 : ! default_i_val=do_lri_inv)
1212 : ! CALL section_add_keyword(section, keyword)
1213 : ! CALL keyword_release(keyword)
1214 :
1215 0 : END SUBROUTINE create_rigpw_section
1216 :
1217 : ! **************************************************************************************************
1218 : !> \brief creates the multigrid
1219 : !> \param section input section to create
1220 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1221 : !> should be created
1222 : !> \author fawzi
1223 : ! **************************************************************************************************
1224 27904 : SUBROUTINE create_mgrid_section(section, create_subsections)
1225 : TYPE(section_type), POINTER :: section
1226 : LOGICAL, INTENT(in) :: create_subsections
1227 :
1228 : TYPE(keyword_type), POINTER :: keyword
1229 : TYPE(section_type), POINTER :: subsection
1230 :
1231 27904 : CPASSERT(.NOT. ASSOCIATED(section))
1232 : CALL section_create(section, __LOCATION__, name="mgrid", &
1233 : description="multigrid information", &
1234 27904 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1235 27904 : NULLIFY (keyword)
1236 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
1237 : description="The number of multigrids to use", &
1238 27904 : usage="ngrids 1", default_i_val=4)
1239 27904 : CALL section_add_keyword(section, keyword)
1240 27904 : CALL keyword_release(keyword)
1241 :
1242 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
1243 : description="The cutoff of the finest grid level. Default value for "// &
1244 : "SE or DFTB calculation is 1.0 [Ry].", &
1245 : usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
1246 27904 : unit_str="Ry"), n_var=1, unit_str="Ry")
1247 27904 : CALL section_add_keyword(section, keyword)
1248 27904 : CALL keyword_release(keyword)
1249 :
1250 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
1251 : description="Factor used to find the cutoff of the multigrids that"// &
1252 : " where not given explicitly", &
1253 27904 : usage="progression_factor <integer>", default_r_val=3._dp)
1254 27904 : CALL section_add_keyword(section, keyword)
1255 27904 : CALL keyword_release(keyword)
1256 :
1257 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
1258 : description="If the grids should be commensurate. If true overrides "// &
1259 : "the progression factor and the cutoffs of the sub grids", &
1260 : usage="commensurate", default_l_val=.FALSE., &
1261 27904 : lone_keyword_l_val=.TRUE.)
1262 27904 : CALL section_add_keyword(section, keyword)
1263 27904 : CALL keyword_release(keyword)
1264 :
1265 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
1266 : description="If both rho and rho_gspace are needed ", &
1267 : usage="realspace", default_l_val=.FALSE., &
1268 27904 : lone_keyword_l_val=.TRUE.)
1269 27904 : CALL section_add_keyword(section, keyword)
1270 27904 : CALL keyword_release(keyword)
1271 :
1272 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1273 : variants=["RELATIVE_CUTOFF"], &
1274 : description="Determines the grid at which a Gaussian is mapped,"// &
1275 : " giving the cutoff used for a gaussian with alpha=1."// &
1276 : " A value 50+-10Ry might be required for highly accurate results,"// &
1277 : " Or for simulations with a variable cell."// &
1278 : " Versions prior to 2.3 used a default of 30Ry.", &
1279 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1280 55808 : unit_str="Ry")
1281 27904 : CALL section_add_keyword(section, keyword)
1282 27904 : CALL keyword_release(keyword)
1283 :
1284 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
1285 : description="Activate a manual setting of the multigrids", &
1286 27904 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
1287 27904 : CALL section_add_keyword(section, keyword)
1288 27904 : CALL keyword_release(keyword)
1289 :
1290 : CALL keyword_create(keyword, __LOCATION__, &
1291 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1292 : description="Skips load balancing on distributed multigrids. "// &
1293 : "Memory usage is O(p) so may be used "// &
1294 : "for all but the very largest runs.", &
1295 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1296 : default_l_val=.FALSE., &
1297 27904 : lone_keyword_l_val=.TRUE.)
1298 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1299 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1300 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1301 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1302 :
1303 27904 : CALL section_add_keyword(section, keyword)
1304 27904 : CALL keyword_release(keyword)
1305 :
1306 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
1307 : variants=["CUTOFF_LIST"], &
1308 : description="List of cutoff values to set up multigrids manually", &
1309 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1310 : n_var=-1, &
1311 : type_of_var=real_t, &
1312 55808 : unit_str="Ry")
1313 27904 : CALL section_add_keyword(section, keyword)
1314 27904 : CALL keyword_release(keyword)
1315 :
1316 27904 : IF (create_subsections) THEN
1317 9312 : NULLIFY (subsection)
1318 9312 : CALL create_rsgrid_section(subsection)
1319 9312 : CALL section_add_subsection(section, subsection)
1320 9312 : CALL section_release(subsection)
1321 :
1322 9312 : NULLIFY (subsection)
1323 9312 : CALL create_interp_section(subsection)
1324 9312 : CALL section_add_subsection(section, subsection)
1325 9312 : CALL section_release(subsection)
1326 : END IF
1327 27904 : END SUBROUTINE create_mgrid_section
1328 :
1329 : ! **************************************************************************************************
1330 : !> \brief creates the interpolation section
1331 : !> \param section ...
1332 : !> \author tlaino
1333 : ! **************************************************************************************************
1334 74384 : SUBROUTINE create_interp_section(section)
1335 : TYPE(section_type), POINTER :: section
1336 :
1337 : TYPE(keyword_type), POINTER :: keyword
1338 : TYPE(section_type), POINTER :: print_key
1339 :
1340 74384 : CPASSERT(.NOT. ASSOCIATED(section))
1341 : CALL section_create(section, __LOCATION__, name="interpolator", &
1342 : description="kind of interpolation used between the multigrids", &
1343 74384 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1344 :
1345 74384 : NULLIFY (keyword, print_key)
1346 :
1347 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
1348 : description="the interpolator to use", &
1349 : usage="kind spline3", &
1350 : default_i_val=pw_interp, &
1351 : enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1352 : enum_i_vals=[pw_interp, &
1353 74384 : spline3_nopbc_interp, spline3_pbc_interp])
1354 74384 : CALL section_add_keyword(section, keyword)
1355 74384 : CALL keyword_release(keyword)
1356 :
1357 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
1358 : description="if a non unrolled calculation is to be performed in parallel", &
1359 : usage="safe_computation OFF", &
1360 : default_l_val=.FALSE., &
1361 74384 : lone_keyword_l_val=.TRUE.)
1362 74384 : CALL section_add_keyword(section, keyword)
1363 74384 : CALL keyword_release(keyword)
1364 :
1365 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
1366 : description="the approximate inverse to use to get the starting point"// &
1367 : " for the linear solver of the spline3 methods", &
1368 : usage="aint_precond copy", &
1369 : default_i_val=precond_spl3_aint, &
1370 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1371 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1372 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1373 74384 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1374 74384 : CALL section_add_keyword(section, keyword)
1375 74384 : CALL keyword_release(keyword)
1376 :
1377 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
1378 : description="The preconditioner used"// &
1379 : " for the linear solver of the spline3 methods", &
1380 : usage="PRECOND copy", &
1381 : default_i_val=precond_spl3_3, &
1382 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1383 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1384 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1385 74384 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1386 74384 : CALL section_add_keyword(section, keyword)
1387 74384 : CALL keyword_release(keyword)
1388 :
1389 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
1390 : description="accuracy on the solution for spline3 the interpolators", &
1391 74384 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1392 74384 : CALL section_add_keyword(section, keyword)
1393 74384 : CALL keyword_release(keyword)
1394 :
1395 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
1396 : description="accuracy on the residual for spline3 the interpolators", &
1397 74384 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1398 74384 : CALL section_add_keyword(section, keyword)
1399 74384 : CALL keyword_release(keyword)
1400 :
1401 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
1402 : variants=['maxiter'], &
1403 : description="the maximum number of iterations", &
1404 148768 : usage="max_iter 200", default_i_val=100)
1405 74384 : CALL section_add_keyword(section, keyword)
1406 74384 : CALL keyword_release(keyword)
1407 :
1408 74384 : NULLIFY (print_key)
1409 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
1410 : description="if convergence information about the linear solver"// &
1411 : " of the spline methods should be printed", &
1412 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1413 : each_iter_values=[10], filename="__STD_OUT__", &
1414 74384 : add_last=add_last_numeric)
1415 74384 : CALL section_add_subsection(section, print_key)
1416 74384 : CALL section_release(print_key)
1417 :
1418 74384 : END SUBROUTINE create_interp_section
1419 :
1420 : ! **************************************************************************************************
1421 : !> \brief creates the sic (self interaction correction) section
1422 : !> \param section ...
1423 : !> \author fawzi
1424 : ! **************************************************************************************************
1425 9312 : SUBROUTINE create_sic_section(section)
1426 : TYPE(section_type), POINTER :: section
1427 :
1428 : TYPE(keyword_type), POINTER :: keyword
1429 :
1430 9312 : CPASSERT(.NOT. ASSOCIATED(section))
1431 : CALL section_create(section, __LOCATION__, name="sic", &
1432 : description="parameters for the self interaction correction", &
1433 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
1434 37248 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1435 :
1436 9312 : NULLIFY (keyword)
1437 :
1438 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
1439 : description="Scaling of the coulomb term in sic [experimental]", &
1440 : usage="SIC_SCALING_A 0.5", &
1441 : citations=[VandeVondele2005b], &
1442 18624 : default_r_val=1.0_dp)
1443 9312 : CALL section_add_keyword(section, keyword)
1444 9312 : CALL keyword_release(keyword)
1445 :
1446 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
1447 : description="Scaling of the xc term in sic [experimental]", &
1448 : usage="SIC_SCALING_B 0.5", &
1449 : citations=[VandeVondele2005b], &
1450 18624 : default_r_val=1.0_dp)
1451 9312 : CALL section_add_keyword(section, keyword)
1452 9312 : CALL keyword_release(keyword)
1453 :
1454 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
1455 : description="Method used to remove the self interaction", &
1456 : usage="SIC_METHOD MAURI_US", &
1457 : default_i_val=sic_none, &
1458 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1459 : enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1460 : enum_desc=s2a("Do not apply a sic correction", &
1461 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1462 : " on the spin density / doublet unpaired orbital", &
1463 : "Employ a (scaled) Perdew-Zunger expression"// &
1464 : " on the spin density / doublet unpaired orbital", &
1465 : "The average density correction", &
1466 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1467 37248 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1468 9312 : CALL section_add_keyword(section, keyword)
1469 9312 : CALL keyword_release(keyword)
1470 :
1471 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
1472 : description="Type of orbitals treated with the SIC", &
1473 : usage="ORBITAL_SET ALL", &
1474 : default_i_val=sic_list_unpaired, &
1475 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
1476 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1477 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
1478 9312 : enum_i_vals=[sic_list_unpaired, sic_list_all])
1479 9312 : CALL section_add_keyword(section, keyword)
1480 9312 : CALL keyword_release(keyword)
1481 :
1482 9312 : END SUBROUTINE create_sic_section
1483 :
1484 : ! **************************************************************************************************
1485 : !> \brief creates the low spin roks section
1486 : !> \param section ...
1487 : !> \author Joost VandeVondele
1488 : ! **************************************************************************************************
1489 9312 : SUBROUTINE create_low_spin_roks_section(section)
1490 : TYPE(section_type), POINTER :: section
1491 :
1492 : TYPE(keyword_type), POINTER :: keyword
1493 :
1494 9312 : CPASSERT(.NOT. ASSOCIATED(section))
1495 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
1496 : description="Specify the details of the low spin ROKS method. "// &
1497 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1498 : " with a energy scaling factor, and a prescription of the spin state.", &
1499 9312 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1500 :
1501 9312 : NULLIFY (keyword)
1502 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
1503 : description="The scaling factors for each term added to the total energy. "// &
1504 : "This list should contain one number for each term added to the total energy.", &
1505 : usage="ENERGY_SCALING 1.0 -1.0 ", &
1506 9312 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
1507 9312 : CALL section_add_keyword(section, keyword)
1508 9312 : CALL keyword_release(keyword)
1509 : CALL keyword_create( &
1510 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
1511 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1512 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
1513 : usage="SPIN_CONFIGURATION 1 2", &
1514 9312 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1515 9312 : CALL section_add_keyword(section, keyword)
1516 9312 : CALL keyword_release(keyword)
1517 :
1518 9312 : END SUBROUTINE create_low_spin_roks_section
1519 :
1520 : ! **************************************************************************************************
1521 : !> \brief ...
1522 : !> \param section ...
1523 : ! **************************************************************************************************
1524 9312 : SUBROUTINE create_rtp_section(section)
1525 : TYPE(section_type), POINTER :: section
1526 :
1527 : TYPE(keyword_type), POINTER :: keyword
1528 : TYPE(section_type), POINTER :: print_key, print_section, subsection
1529 :
1530 9312 : NULLIFY (keyword)
1531 9312 : CPASSERT(.NOT. ASSOCIATED(section))
1532 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
1533 : description="Parameters needed to set up the real time propagation"// &
1534 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
1535 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
1536 27936 : citations=[Kunert2003, Andermatt2016])
1537 :
1538 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1539 : description="Maximal number of iterations for the self consistent propagator loop.", &
1540 : usage="MAX_ITER 10", &
1541 9312 : default_i_val=10)
1542 9312 : CALL section_add_keyword(section, keyword)
1543 9312 : CALL keyword_release(keyword)
1544 :
1545 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1546 : description="Convergence criterion for the self consistent propagator loop.", &
1547 : usage="EPS_ITER 1.0E-5", &
1548 9312 : default_r_val=1.0E-7_dp)
1549 9312 : CALL section_add_keyword(section, keyword)
1550 9312 : CALL keyword_release(keyword)
1551 :
1552 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
1553 : description="Speciefies how many steps will be used for extrapolation. "// &
1554 : "One will be always used which is means X(t+dt)=X(t)", &
1555 : usage="ASPC_ORDER 3", &
1556 9312 : default_i_val=3)
1557 9312 : CALL section_add_keyword(section, keyword)
1558 9312 : CALL keyword_release(keyword)
1559 :
1560 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
1561 : description="Which method should be used to calculate the exponential"// &
1562 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1563 : "and ARNOLDI otherwise.", &
1564 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1565 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1566 : enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1567 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1568 : " with a taylor expansion of the exponential.", &
1569 : "uses scaling and squaring together with the pade approximation", &
1570 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1571 : "combination with Crank Nicholson or density propagation", &
1572 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1573 : " only works for density propagation", &
1574 : "Uses diagonalisation of the exponent matrices to determine the "// &
1575 9312 : "matrix exponential exactly. Only implemented for GWBSE."))
1576 9312 : CALL section_add_keyword(section, keyword)
1577 9312 : CALL keyword_release(keyword)
1578 :
1579 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
1580 : description="The density matrix is propagated instead of the molecular orbitals. "// &
1581 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1582 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1583 : usage="DENSITY_PROPAGATION .TRUE.", &
1584 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1585 9312 : CALL section_add_keyword(section, keyword)
1586 9312 : CALL keyword_release(keyword)
1587 :
1588 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
1589 : description="Speciefies how many iteration steps will be done without "// &
1590 : "a check for self consistency. Can save some time in big calculations.", &
1591 : usage="SC_CHECK_START 3", &
1592 9312 : default_i_val=0)
1593 9312 : CALL section_add_keyword(section, keyword)
1594 9312 : CALL keyword_release(keyword)
1595 :
1596 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
1597 : description="Accuracy for the taylor and pade approximation. "// &
1598 : "This is only an upper bound bound since the norm used for the guess "// &
1599 : "is an upper bound for the needed one.", &
1600 : usage="EXP_ACCURACY 1.0E-6", &
1601 9312 : default_r_val=1.0E-9_dp)
1602 9312 : CALL section_add_keyword(section, keyword)
1603 9312 : CALL keyword_release(keyword)
1604 :
1605 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
1606 : description="Which propagator should be used for the orbitals", &
1607 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1608 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
1609 : enum_i_vals=[do_etrs, do_cn, do_em], &
1610 : enum_desc=s2a("enforced time reversible symmetry", &
1611 : "Crank Nicholson propagator", &
1612 9312 : "Exponential midpoint propagator"))
1613 9312 : CALL section_add_keyword(section, keyword)
1614 9312 : CALL keyword_release(keyword)
1615 :
1616 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
1617 : description="Controls the initial WFN used for propagation. "// &
1618 : "Note that some energy contributions may not be "// &
1619 : "initialized in the restart cases, for instance "// &
1620 : "electronic entropy energy in the case of smearing.", &
1621 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1622 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1623 : enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1624 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
1625 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1626 : " if electronic constraints or restraints are used in the previous calculation, "// &
1627 : "since these do not work in the rtp scheme.", &
1628 9312 : "use the wavefunction of a real time propagation/ehrenfest run"))
1629 9312 : CALL section_add_keyword(section, keyword)
1630 9312 : CALL keyword_release(keyword)
1631 :
1632 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
1633 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1634 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1635 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1636 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1637 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1638 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
1639 : usage="APPLY_WFN_MIX_INIT_RESTART", &
1640 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1641 9312 : CALL section_add_keyword(section, keyword)
1642 9312 : CALL keyword_release(keyword)
1643 :
1644 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
1645 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1646 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1647 : usage="APPLY_DELTA_PULSE", &
1648 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1649 9312 : CALL section_add_keyword(section, keyword)
1650 9312 : CALL keyword_release(keyword)
1651 :
1652 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
1653 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1654 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1655 : usage="APPLY_DELTA_PULSE_MAG", &
1656 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1657 9312 : CALL section_add_keyword(section, keyword)
1658 9312 : CALL keyword_release(keyword)
1659 :
1660 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
1661 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1662 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1663 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1664 : usage="VELOCITY_GAUGE T", &
1665 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1666 9312 : CALL section_add_keyword(section, keyword)
1667 9312 : CALL keyword_release(keyword)
1668 :
1669 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
1670 : description="Define gauge origin for magnetic perturbation", &
1671 : usage="GAUGE_ORIG COM", &
1672 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1673 : enum_desc=s2a("Use Center of Mass", &
1674 : "Use Center of Atomic Charges", &
1675 : "Use User Defined Point (Keyword:REF_POINT)", &
1676 : "Use Origin of Coordinate System"), &
1677 : enum_i_vals=[use_mom_ref_com, &
1678 : use_mom_ref_coac, &
1679 : use_mom_ref_user, &
1680 : use_mom_ref_zero], &
1681 9312 : default_i_val=use_mom_ref_com)
1682 9312 : CALL section_add_keyword(section, keyword)
1683 9312 : CALL keyword_release(keyword)
1684 :
1685 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
1686 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1687 : usage="GAUGE_ORIG_MANUAL x y z", &
1688 : repeats=.FALSE., &
1689 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1690 : type_of_var=real_t, &
1691 9312 : unit_str='bohr')
1692 9312 : CALL section_add_keyword(section, keyword)
1693 9312 : CALL keyword_release(keyword)
1694 :
1695 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
1696 : description="apply gauge transformed non-local potential term"// &
1697 : " only affects VELOCITY_GAUGE=.TRUE.", &
1698 : usage="VG_COM_NL T", &
1699 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1700 9312 : CALL section_add_keyword(section, keyword)
1701 9312 : CALL keyword_release(keyword)
1702 :
1703 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
1704 : description="Include non-local commutator for periodic delta pulse."// &
1705 : " only affects PERIODIC=.TRUE.", &
1706 : usage="COM_NL", &
1707 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1708 9312 : CALL section_add_keyword(section, keyword)
1709 9312 : CALL keyword_release(keyword)
1710 :
1711 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
1712 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1713 : " This corresponds to a 1st order perturbation in the length gauge."// &
1714 : " Note that this is NOT compatible with a periodic calculation!"// &
1715 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1716 : usage="LEN_REP T", &
1717 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1718 9312 : CALL section_add_keyword(section, keyword)
1719 9312 : CALL keyword_release(keyword)
1720 :
1721 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1722 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1723 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1724 : " the initial wfn with the velocity operator as perturbation."// &
1725 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1726 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1727 : " and not for restarts (RT_RESTART).", &
1728 : usage="PERIODIC", &
1729 9312 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1730 9312 : CALL section_add_keyword(section, keyword)
1731 9312 : CALL keyword_release(keyword)
1732 :
1733 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
1734 : description="Direction of the applied electric field. The k vector is given as"// &
1735 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1736 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1737 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1738 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1739 9312 : type_of_var=integer_t)
1740 9312 : CALL section_add_keyword(section, keyword)
1741 9312 : CALL keyword_release(keyword)
1742 :
1743 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
1744 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1745 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1746 : " applied electric field in atomic units.", &
1747 9312 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1748 9312 : CALL section_add_keyword(section, keyword)
1749 9312 : CALL keyword_release(keyword)
1750 :
1751 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
1752 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1753 : " of the integrals, balanced with respect to the in core steps.", &
1754 : usage="HFX_BALANCE_IN_CORE", &
1755 9312 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1756 9312 : CALL section_add_keyword(section, keyword)
1757 9312 : CALL keyword_release(keyword)
1758 :
1759 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
1760 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
1761 : " step in density propagation", &
1762 9312 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1763 9312 : CALL section_add_keyword(section, keyword)
1764 9312 : CALL keyword_release(keyword)
1765 :
1766 : CALL keyword_create( &
1767 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
1768 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1769 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1770 : " reduced for these calculations.", &
1771 9312 : usage="ACCURACY_REFINEMENT", default_i_val=100)
1772 9312 : CALL section_add_keyword(section, keyword)
1773 9312 : CALL keyword_release(keyword)
1774 :
1775 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
1776 : description="Threshold after which McWeeny is terminated", &
1777 : usage="MCWEENY_EPS 0.00001", &
1778 9312 : default_r_val=0.0_dp)
1779 9312 : CALL section_add_keyword(section, keyword)
1780 9312 : CALL keyword_release(keyword)
1781 :
1782 9312 : NULLIFY (print_section)
1783 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
1784 : description="Section of possible print options for an RTP runs", &
1785 9312 : repeats=.FALSE.)
1786 :
1787 9312 : NULLIFY (print_key)
1788 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1789 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
1790 9312 : print_level=low_print_level, filename="__STD_OUT__")
1791 9312 : CALL section_add_subsection(print_section, print_key)
1792 9312 : CALL section_release(print_key)
1793 :
1794 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1795 : description="Controls the dumping of the MO restart file during rtp. "// &
1796 : "By default keeps a short history of three restarts. "// &
1797 : "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1798 : "density matrix.", &
1799 : print_level=low_print_level, common_iter_levels=3, &
1800 : each_iter_names=s2a("MD"), each_iter_values=[20], &
1801 9312 : add_last=add_last_numeric, filename="RESTART")
1802 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1803 : description="Specifies the maximum number of backup copies.", &
1804 : usage="BACKUP_COPIES {int}", &
1805 9312 : default_i_val=1)
1806 9312 : CALL section_add_keyword(print_key, keyword)
1807 9312 : CALL keyword_release(keyword)
1808 9312 : CALL section_add_subsection(print_section, print_key)
1809 9312 : CALL section_release(print_key)
1810 :
1811 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
1812 : description="Dumps unique MO restart files during the run keeping all of them. "// &
1813 : "In density propagation it dumps the density matrix instead", &
1814 : print_level=low_print_level, common_iter_levels=0, &
1815 : each_iter_names=s2a("MD"), &
1816 : each_iter_values=[500], &
1817 9312 : filename="RESTART")
1818 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1819 : description="Specifies the maximum number of backup copies.", &
1820 : usage="BACKUP_COPIES {int}", &
1821 9312 : default_i_val=1)
1822 9312 : CALL section_add_keyword(print_key, keyword)
1823 9312 : CALL keyword_release(keyword)
1824 9312 : CALL section_add_subsection(print_section, print_key)
1825 9312 : CALL section_release(print_key)
1826 :
1827 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
1828 : description="Print the time-dependent field applied during an EMD simulation in "// &
1829 : "atomic unit.", &
1830 : print_level=high_print_level, common_iter_levels=-1, &
1831 : each_iter_names=s2a("MD"), &
1832 : each_iter_values=[1], &
1833 9312 : filename="applied_field")
1834 9312 : CALL section_add_subsection(print_section, print_key)
1835 9312 : CALL section_release(print_key)
1836 :
1837 9312 : CALL create_projection_rtp_section(print_key)
1838 9312 : CALL section_add_subsection(print_section, print_key)
1839 9312 : CALL section_release(print_key)
1840 :
1841 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_INT", &
1842 : description="Print the integral of the current density (only if the"// &
1843 : " imaginary part of the density is NOT zero.", &
1844 : print_level=high_print_level, common_iter_levels=1, &
1845 : each_iter_names=s2a("MD"), &
1846 : each_iter_values=[1], &
1847 9312 : filename="rtp_j_int")
1848 9312 : CALL section_add_subsection(print_section, print_key)
1849 9312 : CALL section_release(print_key)
1850 :
1851 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
1852 : description="Print the current during an EMD simulation to cube files.", &
1853 : print_level=high_print_level, common_iter_levels=0, &
1854 : each_iter_names=s2a("MD"), &
1855 : each_iter_values=[20], &
1856 9312 : filename="current")
1857 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1858 : description="Specifies the maximum number of backup copies.", &
1859 : usage="BACKUP_COPIES {int}", &
1860 9312 : default_i_val=1)
1861 9312 : CALL section_add_keyword(print_key, keyword)
1862 9312 : CALL keyword_release(keyword)
1863 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1864 : description="The stride (X,Y,Z) used to write the cube file "// &
1865 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1866 : " 1 number valid for all components.", &
1867 9312 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1868 9312 : CALL section_add_keyword(print_key, keyword)
1869 9312 : CALL keyword_release(keyword)
1870 :
1871 9312 : CALL section_add_subsection(print_section, print_key)
1872 9312 : CALL section_release(print_key)
1873 :
1874 : ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1875 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DENSITY_MATRIX", &
1876 : description="Prints the density matrix at iterations in clear text to a file", &
1877 : print_level=high_print_level, common_iter_levels=0, &
1878 : each_iter_names=s2a("MD"), &
1879 : each_iter_values=[1], &
1880 9312 : filename="rho")
1881 9312 : CALL section_add_subsection(print_section, print_key)
1882 9312 : CALL section_release(print_key)
1883 : ! Marek : Moments ASCII print
1884 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS", &
1885 : description="Prints the time-dependent electronic moments at "// &
1886 : "iterations in clear text to a file.", &
1887 : print_level=high_print_level, common_iter_levels=1, &
1888 : each_iter_names=s2a("MD"), &
1889 : each_iter_values=[1], &
1890 9312 : filename="__STD_OUT__")
1891 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1892 : variants=s2a("REF"), &
1893 : description="Define the reference point for the calculation of the electrostatic moment.", &
1894 : usage="REFERENCE COM", &
1895 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1896 : enum_desc=s2a("Use Center of Mass", &
1897 : "Use Center of Atomic Charges", &
1898 : "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1899 : "Use Origin of Coordinate System"), &
1900 : enum_i_vals=[use_mom_ref_com, &
1901 : use_mom_ref_coac, &
1902 : use_mom_ref_user, &
1903 : use_mom_ref_zero], &
1904 9312 : default_i_val=use_mom_ref_coac)
1905 9312 : CALL section_add_keyword(print_key, keyword)
1906 9312 : CALL keyword_release(keyword)
1907 :
1908 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1909 : variants=s2a("REF_POINT"), &
1910 : description="Fixed reference point for the calculations of the electrostatic moment.", &
1911 : usage="REFERENCE_POINT x y z", &
1912 : repeats=.FALSE., &
1913 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1914 : type_of_var=real_t, &
1915 9312 : unit_str='angstrom')
1916 9312 : CALL section_add_keyword(print_key, keyword)
1917 9312 : CALL keyword_release(keyword)
1918 9312 : CALL section_add_subsection(print_section, print_key)
1919 9312 : CALL section_release(print_key)
1920 : ! Marek : Fourier transform of MOMENTS ASCII print
1921 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS_FT", &
1922 : description="Prints the calculated Fourier transform of "// &
1923 : "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1924 : "can be supplied with starting time.", &
1925 : print_level=medium_print_level, common_iter_levels=0, &
1926 : each_iter_names=s2a("MD"), &
1927 : each_iter_values=[1], &
1928 9312 : filename="MOMENTS_FT")
1929 9312 : CALL section_add_subsection(print_section, print_key)
1930 9312 : CALL section_release(print_key)
1931 : ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1932 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLARIZABILITY", &
1933 : description="Prints the chosen element of the energy dependent polarizability tensor "// &
1934 : "to a specified file. The tensor is calculated as ratio of "// &
1935 : "Fourier transform of the dipole "// &
1936 : "moment trace and Fourier transform of the applied field "// &
1937 : "(for delta kick, constant real field is applied.", &
1938 : print_level=medium_print_level, common_iter_levels=0, &
1939 : each_iter_names=s2a("MD"), &
1940 : each_iter_values=[1], &
1941 9312 : filename="POLARIZABILITY")
1942 : CALL keyword_create(keyword, __LOCATION__, "ELEMENT", &
1943 : description="Specifies the element of polarizability which is to be printed out "// &
1944 : "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1945 : "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1946 : "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1947 9312 : type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.)
1948 9312 : CALL section_add_keyword(print_key, keyword)
1949 9312 : CALL keyword_release(keyword)
1950 9312 : CALL section_add_subsection(print_section, print_key)
1951 9312 : CALL section_release(print_key)
1952 :
1953 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
1954 : description="Print the energy constituents (relevant to RTP) which make up "// &
1955 : "the Total Energy", &
1956 : print_level=high_print_level, common_iter_levels=1, &
1957 : each_iter_names=s2a("MD"), &
1958 : each_iter_values=[1], &
1959 9312 : filename="rtp")
1960 9312 : CALL section_add_subsection(print_section, print_key)
1961 9312 : CALL section_release(print_key)
1962 :
1963 9312 : CALL section_add_subsection(section, print_section)
1964 9312 : CALL section_release(print_section)
1965 :
1966 : ! RTBSE subsection
1967 9312 : NULLIFY (subsection)
1968 9312 : CALL create_rtbse_section(subsection)
1969 9312 : CALL section_add_subsection(section, subsection)
1970 9312 : CALL section_release(subsection)
1971 : ! FT subsection
1972 9312 : CALL create_ft_section(subsection)
1973 9312 : CALL section_add_subsection(section, subsection)
1974 9312 : CALL section_release(subsection)
1975 :
1976 9312 : END SUBROUTINE create_rtp_section
1977 : ! **************************************************************************************************
1978 : !> \brief Creates the subsection for specialized options of RTBSE code
1979 : !> \param section The created RTBSE section
1980 : !> \author Stepan Marek
1981 : ! **************************************************************************************************
1982 9312 : SUBROUTINE create_rtbse_section(section)
1983 : TYPE(section_type), POINTER :: section
1984 :
1985 : TYPE(keyword_type), POINTER :: keyword
1986 :
1987 9312 : NULLIFY (keyword)
1988 9312 : CPASSERT(.NOT. ASSOCIATED(section))
1989 :
1990 : CALL section_create(section, __LOCATION__, name="RTBSE", &
1991 : description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
1992 : "Note that running RTBSE requires previous low-scaling "// &
1993 : "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
1994 : "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
1995 : "deallocation errors.", &
1996 18624 : repeats=.FALSE., citations=[Marek2025])
1997 :
1998 : ! Marek : Controlling flow to RTBSE
1999 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2000 : description="Which method is used for the time propagation of electronic structure. "// &
2001 : "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2002 : "Green's function instead of density matrix/molecular orbitals.", &
2003 : usage="&RTBSE TDDFT", &
2004 : default_i_val=rtp_method_tddft, &
2005 : lone_keyword_i_val=rtp_method_bse, &
2006 : enum_c_vals=s2a("TDDFT", "RTBSE"), &
2007 : enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2008 : enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2009 9312 : "Use RT-BSE for Green's function propagation"))
2010 9312 : CALL section_add_keyword(section, keyword)
2011 9312 : CALL keyword_release(keyword)
2012 :
2013 : ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2014 : CALL keyword_create(keyword, __LOCATION__, name="RTBSE_HAMILTONIAN", &
2015 : description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2016 : " in the Green's propagator.", &
2017 : usage="RTBSE_HAMILTONIAN G0W0", &
2018 : default_i_val=rtp_bse_ham_g0w0, &
2019 : enum_c_vals=s2a("KS", "G0W0"), &
2020 : enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], &
2021 : enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
2022 9312 : "Use G0W0 Hamiltonian for Green's function propagation"))
2023 9312 : CALL section_add_keyword(section, keyword)
2024 9312 : CALL keyword_release(keyword)
2025 :
2026 9312 : END SUBROUTINE create_rtbse_section
2027 : ! **************************************************************************************************
2028 : !> \brief Creates the subsection for Fourier transform options applicable to RTP output
2029 : !> \param ft_section The created FT section
2030 : !> \date 11.2025
2031 : !> \author Stepan Marek
2032 : ! **************************************************************************************************
2033 9312 : SUBROUTINE create_ft_section(ft_section)
2034 : TYPE(section_type), POINTER :: ft_section
2035 :
2036 : TYPE(keyword_type), POINTER :: keyword
2037 : TYPE(section_type), POINTER :: subsection
2038 :
2039 9312 : CPASSERT(.NOT. ASSOCIATED(ft_section))
2040 :
2041 : ! Create the section itself
2042 : CALL section_create(ft_section, __LOCATION__, &
2043 : name="FT", &
2044 : description="Define parameters for Fourier transforms used in RTP outputs.", &
2045 9312 : repeats=.FALSE.)
2046 :
2047 : ! Start time keyword
2048 9312 : NULLIFY (keyword)
2049 : CALL keyword_create(keyword, __LOCATION__, "START_TIME", &
2050 : description="The starting time from which damping is applied and from which on the trace is "// &
2051 : "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2052 : "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2053 : "one can specify the center of the pulse as the starting point.", &
2054 : type_of_var=real_t, &
2055 : unit_str="fs", &
2056 9312 : default_r_val=0.0_dp)
2057 9312 : CALL section_add_keyword(ft_section, keyword)
2058 9312 : CALL keyword_release(keyword)
2059 :
2060 : ! Damping keyword
2061 : CALL keyword_create(keyword, __LOCATION__, "DAMPING", &
2062 : description="Numerical Fourier transform (required for calculation of "// &
2063 : "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2064 : "when the final time trace values are far away from zero. "// &
2065 : "This keyword controls the exponential damping added to the Fourier transform "// &
2066 : "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2067 : "For negative values (the default), calculates the damping at the run time so that the last point "// &
2068 : "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2069 : "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2070 : "the damping is not applied.", &
2071 : type_of_var=real_t, &
2072 : unit_str="fs", &
2073 9312 : default_r_val=-1.0_dp/femtoseconds)
2074 9312 : CALL section_add_keyword(ft_section, keyword)
2075 9312 : CALL keyword_release(keyword)
2076 :
2077 : ! Create the Padé subsection
2078 9312 : NULLIFY (subsection)
2079 : CALL section_create(subsection, __LOCATION__, name="PADE", &
2080 : description="Defines the parameters for the Padé interpolation of the "// &
2081 : "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2082 9312 : repeats=.FALSE.)
2083 :
2084 : ! Explicit presence of the section turns on the Padé interpolation
2085 : CALL keyword_create(keyword, __LOCATION__, "_SECTION_PARAMETERS_", &
2086 : description="Turns on the Padé interpolation", &
2087 : type_of_var=logical_t, &
2088 : default_l_val=.FALSE., &
2089 9312 : lone_keyword_l_val=.TRUE.)
2090 9312 : CALL section_add_keyword(subsection, keyword)
2091 9312 : CALL keyword_release(keyword)
2092 :
2093 : ! Minimum interpolated energy
2094 : CALL keyword_create(keyword, __LOCATION__, "E_MIN", &
2095 : description="The minimum energy of the Padé interpolation output.", &
2096 : type_of_var=real_t, &
2097 : unit_str="eV", &
2098 9312 : default_r_val=0.0_dp)
2099 9312 : CALL section_add_keyword(subsection, keyword)
2100 9312 : CALL keyword_release(keyword)
2101 :
2102 : ! Maximum interpolated energy
2103 : CALL keyword_create(keyword, __LOCATION__, "E_MAX", &
2104 : description="The maximum energy of the Padé interpolation output.", &
2105 : type_of_var=real_t, &
2106 : unit_str="eV", &
2107 9312 : default_r_val=100.0_dp)
2108 9312 : CALL section_add_keyword(subsection, keyword)
2109 9312 : CALL keyword_release(keyword)
2110 :
2111 : ! Energy resolution
2112 : CALL keyword_create(keyword, __LOCATION__, "E_STEP", &
2113 : description="The energy resolution of the Padé interpolation output.", &
2114 : type_of_var=real_t, &
2115 : unit_str="eV", &
2116 9312 : default_r_val=0.02_dp/evolt)
2117 9312 : CALL section_add_keyword(subsection, keyword)
2118 9312 : CALL keyword_release(keyword)
2119 :
2120 : ! Minimum fitting energy
2121 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MIN", &
2122 : description="The lower boundary in energy for the points "// &
2123 : "used in the fitting of Padé parameters. If negative, uses "// &
2124 : "value of E_MIN (default).", &
2125 : type_of_var=real_t, &
2126 : unit_str="eV", &
2127 9312 : default_r_val=-1.0_dp)
2128 9312 : CALL section_add_keyword(subsection, keyword)
2129 9312 : CALL keyword_release(keyword)
2130 :
2131 : ! Maximum fitting energy
2132 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MAX", &
2133 : description="The upper boundary in energy for the points "// &
2134 : "used in the fitting of Padé parameters. If negative, uses "// &
2135 : "the value of E_MAX (default).", &
2136 : type_of_var=real_t, &
2137 : unit_str="eV", &
2138 9312 : default_r_val=-1.0_dp)
2139 9312 : CALL section_add_keyword(subsection, keyword)
2140 9312 : CALL keyword_release(keyword)
2141 :
2142 : ! Add the Padé subsection
2143 9312 : CALL section_add_subsection(ft_section, subsection)
2144 9312 : CALL section_release(subsection)
2145 9312 : END SUBROUTINE create_ft_section
2146 :
2147 : ! **************************************************************************************************
2148 : !> \brief Create CP2K input section for the SCCS model
2149 : !> \param section ...
2150 : !> \par History:
2151 : !> - Creation (10.10.2013,MK)
2152 : !> \author Matthias Krack (MK)
2153 : !> \version 1.0
2154 : ! **************************************************************************************************
2155 9312 : SUBROUTINE create_sccs_section(section)
2156 :
2157 : TYPE(section_type), POINTER :: section
2158 :
2159 : TYPE(keyword_type), POINTER :: keyword
2160 : TYPE(section_type), POINTER :: subsection
2161 :
2162 9312 : CPASSERT(.NOT. ASSOCIATED(section))
2163 :
2164 : CALL section_create(section, __LOCATION__, &
2165 : name="SCCS", &
2166 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2167 : citations=[Fattebert2002, Andreussi2012, Yin2017], &
2168 : n_keywords=8, &
2169 : n_subsections=2, &
2170 37248 : repeats=.FALSE.)
2171 :
2172 9312 : NULLIFY (keyword)
2173 :
2174 : CALL keyword_create(keyword, __LOCATION__, &
2175 : name="_SECTION_PARAMETERS_", &
2176 : description="Controls the activation of the SCCS section", &
2177 : usage="&SCCS ON", &
2178 : default_l_val=.FALSE., &
2179 9312 : lone_keyword_l_val=.TRUE.)
2180 9312 : CALL section_add_keyword(section, keyword)
2181 9312 : CALL keyword_release(keyword)
2182 :
2183 : CALL keyword_create(keyword, __LOCATION__, &
2184 : name="ALPHA", &
2185 : description="Solvent specific tunable parameter for the calculation of "// &
2186 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
2187 : "where $S$ is the (quantum) surface of the cavity", &
2188 : repeats=.FALSE., &
2189 : n_var=1, &
2190 : type_of_var=real_t, &
2191 : default_r_val=0.0_dp, &
2192 9312 : unit_str="mN/m")
2193 9312 : CALL section_add_keyword(section, keyword)
2194 9312 : CALL keyword_release(keyword)
2195 :
2196 : CALL keyword_create(keyword, __LOCATION__, &
2197 : name="BETA", &
2198 : description="Solvent specific tunable parameter for the calculation of "// &
2199 : "the dispersion term $G^\text{dis} = \beta V$ "// &
2200 : "where $V$ is the (quantum) volume of the cavity", &
2201 : repeats=.FALSE., &
2202 : n_var=1, &
2203 : type_of_var=real_t, &
2204 : default_r_val=0.0_dp, &
2205 9312 : unit_str="GPa")
2206 9312 : CALL section_add_keyword(section, keyword)
2207 9312 : CALL keyword_release(keyword)
2208 :
2209 : CALL keyword_create(keyword, __LOCATION__, &
2210 : name="DELTA_RHO", &
2211 : description="Numerical increment for the calculation of the (quantum) "// &
2212 : "surface of the solute cavity", &
2213 : repeats=.FALSE., &
2214 : n_var=1, &
2215 : type_of_var=real_t, &
2216 9312 : default_r_val=2.0E-5_dp)
2217 9312 : CALL section_add_keyword(section, keyword)
2218 9312 : CALL keyword_release(keyword)
2219 :
2220 : CALL keyword_create(keyword, __LOCATION__, &
2221 : name="DERIVATIVE_METHOD", &
2222 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
2223 : usage="DERIVATIVE_METHOD cd5", &
2224 : repeats=.FALSE., &
2225 : n_var=1, &
2226 : default_i_val=sccs_derivative_fft, &
2227 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2228 : enum_i_vals=[sccs_derivative_fft, &
2229 : sccs_derivative_cd3, &
2230 : sccs_derivative_cd5, &
2231 : sccs_derivative_cd7], &
2232 : enum_desc=s2a("Fast Fourier transformation", &
2233 : "3-point stencil central differences", &
2234 : "5-point stencil central differences", &
2235 9312 : "7-point stencil central differences"))
2236 9312 : CALL section_add_keyword(section, keyword)
2237 9312 : CALL keyword_release(keyword)
2238 :
2239 : CALL keyword_create(keyword, __LOCATION__, &
2240 : name="RELATIVE_PERMITTIVITY", &
2241 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2242 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2243 : repeats=.FALSE., &
2244 : n_var=1, &
2245 : type_of_var=real_t, &
2246 : default_r_val=80.0_dp, &
2247 9312 : usage="RELATIVE_PERMITTIVITY 78.36")
2248 9312 : CALL section_add_keyword(section, keyword)
2249 9312 : CALL keyword_release(keyword)
2250 :
2251 : CALL keyword_create(keyword, __LOCATION__, &
2252 : name="EPS_SCCS", &
2253 : variants=s2a("EPS_ITER", "TAU_POL"), &
2254 : description="Tolerance for the convergence of the polarisation density, "// &
2255 : "i.e. requested accuracy for the SCCS iteration cycle", &
2256 : repeats=.FALSE., &
2257 : n_var=1, &
2258 : type_of_var=real_t, &
2259 : default_r_val=1.0E-6_dp, &
2260 9312 : usage="EPS_ITER 1.0E-7")
2261 9312 : CALL section_add_keyword(section, keyword)
2262 9312 : CALL keyword_release(keyword)
2263 :
2264 : CALL keyword_create(keyword, __LOCATION__, &
2265 : name="EPS_SCF", &
2266 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2267 : "is converged to this threshold value", &
2268 : repeats=.FALSE., &
2269 : n_var=1, &
2270 : type_of_var=real_t, &
2271 : default_r_val=0.5_dp, &
2272 9312 : usage="EPS_SCF 1.0E-2")
2273 9312 : CALL section_add_keyword(section, keyword)
2274 9312 : CALL keyword_release(keyword)
2275 :
2276 : CALL keyword_create(keyword, __LOCATION__, &
2277 : name="GAMMA", &
2278 : variants=s2a("SURFACE_TENSION"), &
2279 : description="Surface tension of the solvent used for the calculation of "// &
2280 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
2281 : "where $S$ is the (quantum) surface of the cavity", &
2282 : repeats=.FALSE., &
2283 : n_var=1, &
2284 : type_of_var=real_t, &
2285 : default_r_val=0.0_dp, &
2286 9312 : unit_str="mN/m")
2287 9312 : CALL section_add_keyword(section, keyword)
2288 9312 : CALL keyword_release(keyword)
2289 :
2290 : CALL keyword_create(keyword, __LOCATION__, &
2291 : name="MAX_ITER", &
2292 : description="Maximum number of SCCS iteration steps performed to converge "// &
2293 : "within the given tolerance", &
2294 : repeats=.FALSE., &
2295 : n_var=1, &
2296 : type_of_var=integer_t, &
2297 : default_i_val=100, &
2298 9312 : usage="MAX_ITER 50")
2299 9312 : CALL section_add_keyword(section, keyword)
2300 9312 : CALL keyword_release(keyword)
2301 :
2302 : CALL keyword_create(keyword, __LOCATION__, &
2303 : name="METHOD", &
2304 : description="Method used for the smoothing of the dielectric function", &
2305 : usage="METHOD Fattebert-Gygi", &
2306 : default_i_val=sccs_andreussi, &
2307 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2308 : enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi], &
2309 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2310 9312 : "Smoothing function proposed by Fattebert and Gygi"))
2311 9312 : CALL section_add_keyword(section, keyword)
2312 9312 : CALL keyword_release(keyword)
2313 :
2314 : CALL keyword_create(keyword, __LOCATION__, &
2315 : name="MIXING", &
2316 : variants=["ETA"], &
2317 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2318 : repeats=.FALSE., &
2319 : n_var=1, &
2320 : type_of_var=real_t, &
2321 : default_r_val=0.6_dp, &
2322 18624 : usage="MIXING 0.2")
2323 9312 : CALL section_add_keyword(section, keyword)
2324 9312 : CALL keyword_release(keyword)
2325 :
2326 9312 : NULLIFY (subsection)
2327 :
2328 : CALL section_create(subsection, __LOCATION__, &
2329 : name="ANDREUSSI", &
2330 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2331 : "Andreussi et al.", &
2332 : citations=[Andreussi2012], &
2333 : n_keywords=2, &
2334 : n_subsections=0, &
2335 18624 : repeats=.FALSE.)
2336 :
2337 : CALL keyword_create(keyword, __LOCATION__, &
2338 : name="RHO_MAX", &
2339 : description="Maximum density value used for the smoothing of the dielectric function", &
2340 : repeats=.FALSE., &
2341 : n_var=1, &
2342 : type_of_var=real_t, &
2343 : default_r_val=0.0035_dp, &
2344 9312 : usage="RHO_MAX 0.01")
2345 9312 : CALL section_add_keyword(subsection, keyword)
2346 9312 : CALL keyword_release(keyword)
2347 :
2348 : CALL keyword_create(keyword, __LOCATION__, &
2349 : name="RHO_MIN", &
2350 : description="Minimum density value used for the smoothing of the dielectric function", &
2351 : repeats=.FALSE., &
2352 : n_var=1, &
2353 : type_of_var=real_t, &
2354 : default_r_val=0.0001_dp, &
2355 9312 : usage="RHO_MIN 0.0003")
2356 9312 : CALL section_add_keyword(subsection, keyword)
2357 9312 : CALL keyword_release(keyword)
2358 :
2359 9312 : CALL section_add_subsection(section, subsection)
2360 9312 : CALL section_release(subsection)
2361 :
2362 : CALL section_create(subsection, __LOCATION__, &
2363 : name="FATTEBERT-GYGI", &
2364 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2365 : "Fattebert and Gygi", &
2366 : citations=[Fattebert2002], &
2367 : n_keywords=2, &
2368 : n_subsections=0, &
2369 18624 : repeats=.FALSE.)
2370 :
2371 : CALL keyword_create(keyword, __LOCATION__, &
2372 : name="BETA", &
2373 : description="Parameter β changes the width of the interface solute-solvent", &
2374 : repeats=.FALSE., &
2375 : n_var=1, &
2376 : type_of_var=real_t, &
2377 : default_r_val=1.7_dp, &
2378 9312 : usage="BETA 1.3")
2379 9312 : CALL section_add_keyword(subsection, keyword)
2380 9312 : CALL keyword_release(keyword)
2381 :
2382 : CALL keyword_create(keyword, __LOCATION__, &
2383 : name="RHO_ZERO", &
2384 : variants=["RHO0"], &
2385 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
2386 : "of the interface solute-solvent", &
2387 : repeats=.FALSE., &
2388 : n_var=1, &
2389 : type_of_var=real_t, &
2390 : default_r_val=0.0006_dp, &
2391 18624 : usage="RHO_ZERO 0.0004")
2392 9312 : CALL section_add_keyword(subsection, keyword)
2393 9312 : CALL keyword_release(keyword)
2394 :
2395 9312 : CALL section_add_subsection(section, subsection)
2396 9312 : CALL section_release(subsection)
2397 :
2398 9312 : END SUBROUTINE create_sccs_section
2399 :
2400 : END MODULE input_cp2k_dft
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