Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the dft section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_dft
15 : USE basis_set_types, ONLY: basis_sort_default,&
16 : basis_sort_zet
17 : USE bibliography, ONLY: &
18 : Andermatt2016, Andreussi2012, Andreussi2019, Avezac2005, Bengtsson1999, Blochl1995, &
19 : Brelaz1979, Chai2024a, Chai2025a, Fattebert2002, Guidon2010, Iannuzzi2006, Kunert2003, &
20 : Marek2025, Merlot2014, Perdew1981, VandeVondele2005b, Yin2017
21 : USE cp_output_handling, ONLY: add_last_numeric,&
22 : cp_print_key_section_create,&
23 : high_print_level,&
24 : low_print_level,&
25 : medium_print_level,&
26 : silent_print_level
27 : USE cp_spline_utils, ONLY: pw_interp,&
28 : spline3_pbc_interp
29 : USE cp_units, ONLY: cp_unit_to_cp2k
30 : USE input_constants, ONLY: &
31 : admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
32 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
33 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
34 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
35 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
36 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
37 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
38 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
39 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
40 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
41 : do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
42 : kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
43 : numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, plus_u_tensorial, &
44 : real_time_propagation, rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, &
45 : rel_trans_atom, rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
46 : rtp_bse_ham_g0w0, rtp_bse_ham_ks, rtp_bse_kernel_ri_ao, rtp_bse_kernel_ri_default, &
47 : rtp_bse_kernel_ri_rs, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
48 : sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
49 : sccs_fattebert_gygi, sccs_saa_andreussi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, &
50 : sic_mauri_spz, sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, &
51 : use_mom_ref_user, use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, &
52 : weight_type_mass, weight_type_unit
53 : USE input_cp2k_almo, ONLY: create_almo_scf_section
54 : USE input_cp2k_as, ONLY: create_active_space_section
55 : USE input_cp2k_ec, ONLY: create_ec_section
56 : USE input_cp2k_exstate, ONLY: create_exstate_section
57 : USE input_cp2k_external, ONLY: create_ext_den_section,&
58 : create_ext_pot_section,&
59 : create_ext_vxc_section
60 : USE input_cp2k_field, ONLY: create_efield_section,&
61 : create_per_efield_section
62 : USE input_cp2k_harris, ONLY: create_harris_section
63 : USE input_cp2k_kpoints, ONLY: create_kpoint_set_section,&
64 : create_kpoints_section
65 : USE input_cp2k_loc, ONLY: create_localize_section
66 : USE input_cp2k_ls, ONLY: create_ls_scf_section
67 : USE input_cp2k_poisson, ONLY: create_poisson_section
68 : USE input_cp2k_print_dft, ONLY: create_print_dft_section
69 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
70 : USE input_cp2k_qs, ONLY: create_lrigpw_section,&
71 : create_qs_section
72 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
73 : USE input_cp2k_scf, ONLY: create_scf_section
74 : USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
75 : USE input_cp2k_transport, ONLY: create_transport_section
76 : USE input_cp2k_xas, ONLY: create_xas_section,&
77 : create_xas_tdp_section
78 : USE input_cp2k_xc, ONLY: create_xc_section
79 : USE input_keyword_types, ONLY: keyword_create,&
80 : keyword_release,&
81 : keyword_type
82 : USE input_section_types, ONLY: section_add_keyword,&
83 : section_add_subsection,&
84 : section_create,&
85 : section_release,&
86 : section_type
87 : USE input_val_types, ONLY: char_t,&
88 : integer_t,&
89 : lchar_t,&
90 : logical_t,&
91 : real_t
92 : USE kinds, ONLY: dp
93 : USE physcon, ONLY: evolt,&
94 : femtoseconds
95 : USE pw_spline_utils, ONLY: no_precond,&
96 : precond_spl3_1,&
97 : precond_spl3_2,&
98 : precond_spl3_3,&
99 : precond_spl3_aint,&
100 : precond_spl3_aint2
101 : USE string_utilities, ONLY: s2a
102 : #include "./base/base_uses.f90"
103 :
104 : IMPLICIT NONE
105 : PRIVATE
106 :
107 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
108 :
109 : PUBLIC :: create_dft_section
110 : PUBLIC :: create_bsse_section
111 : PUBLIC :: create_interp_section
112 : PUBLIC :: create_mgrid_section
113 :
114 : CONTAINS
115 :
116 : ! **************************************************************************************************
117 : !> \brief creates the dft section
118 : !> \param section the section to be created
119 : !> \author fawzi
120 : ! **************************************************************************************************
121 10643 : 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 10643 : CPASSERT(.NOT. ASSOCIATED(section))
128 : CALL section_create(section, __LOCATION__, name="DFT", &
129 : description="Controls electronic-structure settings for Quickstep and related "// &
130 : "Gaussian-basis DFT methods.", &
131 10643 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
132 :
133 10643 : NULLIFY (keyword)
134 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", &
135 : description="Name of a basis-set library file, optionally including a path. "// &
136 : "This keyword can be repeated to search several basis-set files.", &
137 : usage="BASIS_SET_FILE_NAME <FILENAME>", &
138 : type_of_var=lchar_t, repeats=.TRUE., &
139 10643 : default_lc_val="BASIS_SET", n_var=1)
140 10643 : CALL section_add_keyword(section, keyword)
141 10643 : CALL keyword_release(keyword)
142 :
143 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
144 : description="Name of the pseudopotential library file, optionally including a path. "// &
145 : "This keyword can be repeated to search several pseudopotential files. "// &
146 : "Files are searched in input order and the first matching potential is used. "// &
147 : "The potential selected for each kind is set with KIND%POTENTIAL.", &
148 : usage="POTENTIAL_FILE_NAME <FILENAME>", &
149 : type_of_var=lchar_t, repeats=.TRUE., &
150 10643 : default_lc_val="POTENTIAL", n_var=1)
151 10643 : CALL section_add_keyword(section, keyword)
152 10643 : CALL keyword_release(keyword)
153 :
154 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
155 : variants=["RESTART_FILE_NAME"], &
156 : description="Name of the wavefunction restart file, may include a path."// &
157 : " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
158 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
159 21286 : type_of_var=lchar_t)
160 10643 : CALL section_add_keyword(section, keyword)
161 10643 : CALL keyword_release(keyword)
162 :
163 : CALL keyword_create(keyword, __LOCATION__, &
164 : name="UKS", &
165 : variants=s2a("UNRESTRICTED_KOHN_SHAM", &
166 : "LSD", &
167 : "SPIN_POLARIZED"), &
168 : description="Requests a spin-polarized calculation using alpha "// &
169 : "and beta orbitals, i.e. no spin restriction is applied", &
170 : usage="LSD", &
171 : default_l_val=.FALSE., &
172 10643 : lone_keyword_l_val=.TRUE.)
173 10643 : CALL section_add_keyword(section, keyword)
174 10643 : CALL keyword_release(keyword)
175 : CALL keyword_create(keyword, __LOCATION__, &
176 : name="ROKS", &
177 : variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
178 : description="Requests a restricted open Kohn-Sham calculation", &
179 : usage="ROKS", &
180 : default_l_val=.FALSE., &
181 21286 : lone_keyword_l_val=.TRUE.)
182 10643 : CALL section_add_keyword(section, keyword)
183 10643 : CALL keyword_release(keyword)
184 : CALL keyword_create(keyword, __LOCATION__, &
185 : name="MULTIPLICITY", &
186 : variants=["MULTIP"], &
187 : description="Two times the total spin plus one. "// &
188 : "Specify 3 for a triplet, 4 for a quartet, "// &
189 : "and so on. Default is 1 (singlet) for an "// &
190 : "even number and 2 (doublet) for an odd number "// &
191 : "of electrons.", &
192 : usage="MULTIPLICITY 3", &
193 21286 : default_i_val=0) ! this default value is just a flag to get the above
194 10643 : CALL section_add_keyword(section, keyword)
195 10643 : CALL keyword_release(keyword)
196 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
197 : description="The total charge of the system", &
198 : usage="CHARGE -1", &
199 10643 : default_i_val=0)
200 10643 : CALL section_add_keyword(section, keyword)
201 10643 : CALL keyword_release(keyword)
202 :
203 : CALL keyword_create(keyword, __LOCATION__, &
204 : name="PLUS_U_METHOD", &
205 : description="Method employed for the calculation of the DFT+U contribution", &
206 : repeats=.FALSE., &
207 : enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES", "TENSORIAL"), &
208 : enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
209 : plus_u_tensorial], &
210 : enum_desc=s2a("Method based on Lowdin population analysis "// &
211 : "(computationally expensive, since the diagonalization of the "// &
212 : "overlap matrix is required, but possibly more robust than Mulliken)", &
213 : "Method based on Mulliken population analysis using the net AO and "// &
214 : "overlap populations (computationally cheap method)", &
215 : "Method based on Mulliken gross orbital populations (GOP)", &
216 : "Method based on Tensorial population analysis approach"), &
217 : n_var=1, &
218 : default_i_val=plus_u_mulliken, &
219 10643 : usage="PLUS_U_METHOD Lowdin")
220 10643 : CALL section_add_keyword(section, keyword)
221 10643 : CALL keyword_release(keyword)
222 :
223 : CALL keyword_create(keyword, __LOCATION__, &
224 : name="EPS_U_J_LOOP", &
225 : description="Convergence threshold for the self-consistent update of U and J parameters "// &
226 : "in the minimum tracking linear response calculation.", &
227 : repeats=.FALSE., &
228 : n_var=1, &
229 : unit_str="hartree", &
230 : default_r_val=1.0E-2_dp, &
231 10643 : usage="EPS_U_J_LOOP [eV] 0.01")
232 10643 : CALL section_add_keyword(section, keyword)
233 10643 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create(keyword, __LOCATION__, &
236 : name="MAX_MTLR_LOOP", &
237 : description="Max number of iterations for calculated self-consistent linear response U and J.", &
238 : repeats=.FALSE., &
239 : default_i_val=10, &
240 10643 : usage="MAX_MTLR_LOOP 10")
241 10643 : CALL section_add_keyword(section, keyword)
242 10643 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, &
245 : name="RELAX_MULTIPLICITY", &
246 : variants=["RELAX_MULTIP"], &
247 : description="Tolerance in Hartrees. Do not enforce the occupation "// &
248 : "of alpha and beta MOs due to the initially "// &
249 : "defined multiplicity, but rather follow the Aufbau principle. "// &
250 : "A value greater than zero activates this option. "// &
251 : "If alpha/beta MOs differ in energy less than this tolerance, "// &
252 : "then alpha-MO occupation is preferred even if it is higher "// &
253 : "in energy (within the tolerance). "// &
254 : "Such spin-symmetry broken (spin-polarized) occupation is used "// &
255 : "as SCF input, which (is assumed to) bias the SCF "// &
256 : "towards a spin-polarized solution. "// &
257 : "Thus, larger tolerance increases chances of ending up "// &
258 : "with spin-polarization. "// &
259 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
260 : "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
261 : "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
262 : "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
263 : "and may raise errors when used with OT. "// &
264 : "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
265 : usage="RELAX_MULTIPLICITY 0.00001", &
266 : repeats=.FALSE., &
267 21286 : default_r_val=0.0_dp)
268 10643 : CALL section_add_keyword(section, keyword)
269 10643 : CALL keyword_release(keyword)
270 :
271 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
272 : description="Read the grid size for subcell generation in the construction of "// &
273 : "neighbor lists.", usage="SUBCELLS 1.5", &
274 10643 : n_var=1, default_r_val=2.0_dp)
275 10643 : CALL section_add_keyword(section, keyword)
276 10643 : CALL keyword_release(keyword)
277 :
278 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
279 : description="Specify type and size of automatically generated auxiliary "// &
280 : "(RI) basis sets. Exactly two arguments are required for this option. "// &
281 : "The first argument of basis type should be one of the following: "// &
282 : "`RI_AUX`, `AUX_FIT`, `LRI_AUX`, `P_LRI_AUX`, `RI_HXC`, `RI_XAS`, or "// &
283 : "`RI_HFX`. The second argument of basis size should be one of the "// &
284 : "following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
285 : "using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
286 : "as written here).", &
287 : usage="AUTO_BASIS {basis_type} {basis_size}", &
288 31929 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
289 10643 : CALL section_add_keyword(section, keyword)
290 10643 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, &
293 : name="SURFACE_DIPOLE_CORRECTION", &
294 : variants=s2a("SURFACE_DIPOLE", &
295 : "SURF_DIP"), &
296 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
297 : "the electrostatic potential with "// &
298 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
299 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
300 : usage="SURF_DIP", &
301 : default_l_val=.FALSE., &
302 : lone_keyword_l_val=.TRUE., &
303 21286 : citations=[Bengtsson1999])
304 10643 : CALL section_add_keyword(section, keyword)
305 10643 : CALL keyword_release(keyword)
306 :
307 : CALL keyword_create(keyword, __LOCATION__, &
308 : name="SURF_DIP_DIR", &
309 : description="Cartesian axis parallel to surface normal.", &
310 : enum_c_vals=s2a("X", "Y", "Z"), &
311 : enum_i_vals=[1, 2, 3], &
312 : enum_desc=s2a("Along x", "Along y", "Along z"), &
313 : n_var=1, &
314 : default_i_val=3, &
315 10643 : usage="SURF_DIP_DIR Z")
316 10643 : CALL section_add_keyword(section, keyword)
317 10643 : CALL keyword_release(keyword)
318 :
319 : CALL keyword_create(keyword, __LOCATION__, &
320 : name="SURF_DIP_POS", &
321 : description="This keyword assigns an user defined position in Angstroms "// &
322 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
323 : "The default value is -1.0_dp which appplies the correction at a position "// &
324 : "that has minimum electron density on the grid.", &
325 : usage="SURF_DIP_POS -1.0_dp", &
326 10643 : default_r_val=-1.0_dp)
327 10643 : CALL section_add_keyword(section, keyword)
328 10643 : CALL keyword_release(keyword)
329 :
330 : CALL keyword_create(keyword, __LOCATION__, &
331 : name="SURF_DIP_SWITCH", &
332 : description="WARNING: Experimental feature under development that will help the "// &
333 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
334 : "surface dipole correction is switched off if the calculation does not converge in "// &
335 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
336 : "The default value is .FALSE.", &
337 : usage="SURF_DIP_SWITCH .TRUE.", &
338 : default_l_val=.FALSE., &
339 10643 : lone_keyword_l_val=.TRUE.)
340 10643 : CALL section_add_keyword(section, keyword)
341 10643 : CALL keyword_release(keyword)
342 :
343 : CALL keyword_create(keyword, __LOCATION__, &
344 : name="CORE_CORR_DIP", &
345 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
346 : "correction is switched on, presence of this keyword will adjust electron "// &
347 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
348 : "The default value is .FALSE.", &
349 : usage="CORE_CORR_DIP .TRUE.", &
350 : default_l_val=.FALSE., &
351 10643 : lone_keyword_l_val=.TRUE.)
352 10643 : CALL section_add_keyword(section, keyword)
353 10643 : CALL keyword_release(keyword)
354 :
355 : CALL keyword_create(keyword, __LOCATION__, &
356 : name="SORT_BASIS", &
357 : description="Sorts basis functions according to a selected criterion. "// &
358 : "Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.", &
359 : enum_c_vals=s2a("DEFAULT", "EXP"), &
360 : enum_i_vals=[basis_sort_default, basis_sort_zet], &
361 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
362 : default_i_val=basis_sort_default, &
363 10643 : usage="SORT_BASIS EXP")
364 10643 : CALL section_add_keyword(section, keyword)
365 10643 : CALL keyword_release(keyword)
366 :
367 10643 : NULLIFY (subsection)
368 10643 : CALL create_scf_section(subsection)
369 10643 : CALL section_add_subsection(section, subsection)
370 10643 : CALL section_release(subsection)
371 :
372 10643 : CALL create_ls_scf_section(subsection)
373 10643 : CALL section_add_subsection(section, subsection)
374 10643 : CALL section_release(subsection)
375 :
376 10643 : CALL create_almo_scf_section(subsection)
377 10643 : CALL section_add_subsection(section, subsection)
378 10643 : CALL section_release(subsection)
379 :
380 10643 : CALL create_kg_section(subsection)
381 10643 : CALL section_add_subsection(section, subsection)
382 10643 : CALL section_release(subsection)
383 :
384 10643 : CALL create_harris_section(subsection)
385 10643 : CALL section_add_subsection(section, subsection)
386 10643 : CALL section_release(subsection)
387 :
388 10643 : CALL create_ec_section(subsection)
389 10643 : CALL section_add_subsection(section, subsection)
390 10643 : CALL section_release(subsection)
391 :
392 10643 : CALL create_exstate_section(subsection)
393 10643 : CALL section_add_subsection(section, subsection)
394 10643 : CALL section_release(subsection)
395 :
396 10643 : CALL create_admm_section(subsection)
397 10643 : CALL section_add_subsection(section, subsection)
398 10643 : CALL section_release(subsection)
399 :
400 10643 : CALL create_qs_section(subsection)
401 10643 : CALL section_add_subsection(section, subsection)
402 10643 : CALL section_release(subsection)
403 :
404 10643 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
405 10643 : CALL section_add_subsection(section, subsection)
406 10643 : CALL section_release(subsection)
407 :
408 10643 : CALL create_xc_section(subsection)
409 10643 : CALL section_add_subsection(section, subsection)
410 10643 : CALL section_release(subsection)
411 :
412 10643 : CALL create_relativistic_section(subsection)
413 10643 : CALL section_add_subsection(section, subsection)
414 10643 : CALL section_release(subsection)
415 :
416 10643 : CALL create_sic_section(subsection)
417 10643 : CALL section_add_subsection(section, subsection)
418 10643 : CALL section_release(subsection)
419 :
420 10643 : CALL create_low_spin_roks_section(subsection)
421 10643 : CALL section_add_subsection(section, subsection)
422 10643 : CALL section_release(subsection)
423 :
424 10643 : CALL create_efield_section(subsection)
425 10643 : CALL section_add_subsection(section, subsection)
426 10643 : CALL section_release(subsection)
427 :
428 10643 : CALL create_per_efield_section(subsection)
429 10643 : CALL section_add_subsection(section, subsection)
430 10643 : CALL section_release(subsection)
431 :
432 10643 : CALL create_ext_pot_section(subsection)
433 10643 : CALL section_add_subsection(section, subsection)
434 10643 : CALL section_release(subsection)
435 :
436 10643 : CALL create_transport_section(subsection)
437 10643 : CALL section_add_subsection(section, subsection)
438 10643 : CALL section_release(subsection)
439 :
440 : ! ZMP sections to include the external density or v_xc potential
441 10643 : CALL create_ext_den_section(subsection)
442 10643 : CALL section_add_subsection(section, subsection)
443 10643 : CALL section_release(subsection)
444 :
445 10643 : CALL create_ext_vxc_section(subsection)
446 10643 : CALL section_add_subsection(section, subsection)
447 10643 : CALL section_release(subsection)
448 :
449 10643 : CALL create_poisson_section(subsection)
450 10643 : CALL section_add_subsection(section, subsection)
451 10643 : CALL section_release(subsection)
452 :
453 10643 : CALL create_kpoints_section(subsection)
454 10643 : CALL section_add_subsection(section, subsection)
455 10643 : CALL section_release(subsection)
456 :
457 10643 : CALL create_kpoint_set_section(subsection)
458 10643 : CALL section_add_subsection(section, subsection)
459 10643 : CALL section_release(subsection)
460 :
461 10643 : CALL create_implicit_solv_section(subsection)
462 10643 : CALL section_add_subsection(section, subsection)
463 10643 : CALL section_release(subsection)
464 :
465 10643 : CALL create_density_fitting_section(subsection)
466 10643 : CALL section_add_subsection(section, subsection)
467 10643 : CALL section_release(subsection)
468 :
469 10643 : CALL create_xas_section(subsection)
470 10643 : CALL section_add_subsection(section, subsection)
471 10643 : CALL section_release(subsection)
472 :
473 10643 : CALL create_xas_tdp_section(subsection)
474 10643 : CALL section_add_subsection(section, subsection)
475 10643 : CALL section_release(subsection)
476 :
477 10643 : CALL create_localize_section(subsection)
478 10643 : CALL section_add_subsection(section, subsection)
479 10643 : CALL section_release(subsection)
480 :
481 10643 : CALL create_rtp_section(subsection)
482 10643 : CALL section_add_subsection(section, subsection)
483 10643 : CALL section_release(subsection)
484 :
485 10643 : CALL create_print_dft_section(subsection)
486 10643 : CALL section_add_subsection(section, subsection)
487 10643 : CALL section_release(subsection)
488 :
489 10643 : CALL create_sccs_section(subsection)
490 10643 : CALL section_add_subsection(section, subsection)
491 10643 : CALL section_release(subsection)
492 :
493 10643 : CALL create_active_space_section(subsection)
494 10643 : CALL section_add_subsection(section, subsection)
495 10643 : CALL section_release(subsection)
496 :
497 10643 : CALL create_dft_smeagol_section(subsection)
498 10643 : CALL section_add_subsection(section, subsection)
499 10643 : CALL section_release(subsection)
500 :
501 10643 : CALL create_hairy_probes_section(subsection)
502 10643 : CALL section_add_subsection(section, subsection)
503 10643 : CALL section_release(subsection)
504 :
505 10643 : CALL create_pcc_section(subsection)
506 10643 : CALL section_add_subsection(section, subsection)
507 10643 : CALL section_release(subsection)
508 :
509 10643 : CALL create_paep_section(subsection)
510 10643 : CALL section_add_subsection(section, subsection)
511 10643 : CALL section_release(subsection)
512 :
513 10643 : END SUBROUTINE create_dft_section
514 :
515 : ! **************************************************************************************************
516 : !> \brief Hairy Probe DFT Model
517 : !> \param section ...
518 : !> \author Margherita Buraschi
519 : ! **************************************************************************************************
520 :
521 10643 : SUBROUTINE create_hairy_probes_section(section)
522 : TYPE(section_type), POINTER :: section
523 :
524 : TYPE(keyword_type), POINTER :: keyword
525 :
526 10643 : NULLIFY (keyword)
527 10643 : CPASSERT(.NOT. ASSOCIATED(section))
528 : CALL section_create(section, __LOCATION__, &
529 : name="HAIRY_PROBES", &
530 : description="Sets up a Hairy Probe calculation. ", &
531 10643 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
532 :
533 : CALL keyword_create(keyword, __LOCATION__, &
534 : name="_SECTION_PARAMETERS_", &
535 : description="Controls the activation of hairy probe", &
536 : usage="&HAIRY_PROBES ON", &
537 : default_l_val=.FALSE., &
538 10643 : lone_keyword_l_val=.TRUE.)
539 10643 : CALL section_add_keyword(section, keyword)
540 10643 : CALL keyword_release(keyword)
541 :
542 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_IDS", &
543 : description="Indexes of the atoms to which the probes are attached.", &
544 : usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
545 10643 : type_of_var=integer_t, n_var=-1)
546 10643 : CALL section_add_keyword(section, keyword)
547 10643 : CALL keyword_release(keyword)
548 :
549 : CALL keyword_create(keyword, __LOCATION__, name="T", &
550 : description="Electronic temperature [K]", &
551 : usage="T <REAL>", &
552 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
553 10643 : unit_str="K")
554 10643 : CALL section_add_keyword(section, keyword)
555 10643 : CALL keyword_release(keyword)
556 :
557 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
558 : description="Chemical potential of the electrons in the probes [eV] ", &
559 : usage="MU <REAL>", &
560 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
561 10643 : unit_str="eV")
562 10643 : CALL section_add_keyword(section, keyword)
563 10643 : CALL keyword_release(keyword)
564 :
565 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
566 : description="Parameter for solution probes ", &
567 : usage="ALPHA <REAL>", &
568 10643 : default_r_val=1.0_dp)
569 10643 : CALL section_add_keyword(section, keyword)
570 10643 : CALL keyword_release(keyword)
571 :
572 : CALL keyword_create(keyword, __LOCATION__, name="EPS_HP", &
573 : description=" Tolerance for accuracy checks on occupation numbers "// &
574 : "calculated using hair-probes. ", &
575 : usage="EPS_HP <REAL>", &
576 10643 : default_r_val=1.0E-5_dp)
577 10643 : CALL section_add_keyword(section, keyword)
578 10643 : CALL keyword_release(keyword)
579 10643 : END SUBROUTINE create_hairy_probes_section
580 : !####################################################################################
581 :
582 : ! **************************************************************************************************
583 : !> \brief Implicit Solvation Model
584 : !> \param section ...
585 : !> \author tlaino
586 : ! **************************************************************************************************
587 10643 : SUBROUTINE create_implicit_solv_section(section)
588 : TYPE(section_type), POINTER :: section
589 :
590 : TYPE(keyword_type), POINTER :: keyword
591 : TYPE(section_type), POINTER :: print_key, subsection
592 :
593 10643 : NULLIFY (keyword, subsection, print_key)
594 10643 : CPASSERT(.NOT. ASSOCIATED(section))
595 : CALL section_create(section, __LOCATION__, name="SCRF", &
596 : description="Adds an implicit solvation model to the DFT calculation."// &
597 : " Know also as Self Consistent Reaction Field.", &
598 10643 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
599 :
600 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
601 : description="Value of the dielectric constant outside the sphere", &
602 : usage="EPS_OUT <REAL>", &
603 10643 : default_r_val=1.0_dp)
604 10643 : CALL section_add_keyword(section, keyword)
605 10643 : CALL keyword_release(keyword)
606 :
607 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
608 : description="Maximum value of L used in the multipole expansion", &
609 : usage="LMAX <INTEGER>", &
610 10643 : default_i_val=3)
611 10643 : CALL section_add_keyword(section, keyword)
612 10643 : CALL keyword_release(keyword)
613 :
614 10643 : CALL create_sphere_section(subsection)
615 10643 : CALL section_add_subsection(section, subsection)
616 10643 : CALL section_release(subsection)
617 :
618 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
619 : description="Controls the printing basic info about the method", &
620 10643 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
621 10643 : CALL section_add_subsection(section, print_key)
622 10643 : CALL section_release(print_key)
623 :
624 10643 : END SUBROUTINE create_implicit_solv_section
625 :
626 : ! **************************************************************************************************
627 : !> \brief Create Sphere cavity
628 : !> \param section ...
629 : !> \author tlaino
630 : ! **************************************************************************************************
631 10643 : SUBROUTINE create_sphere_section(section)
632 : TYPE(section_type), POINTER :: section
633 :
634 : TYPE(keyword_type), POINTER :: keyword
635 : TYPE(section_type), POINTER :: subsection
636 :
637 10643 : NULLIFY (keyword, subsection)
638 10643 : CPASSERT(.NOT. ASSOCIATED(section))
639 : CALL section_create(section, __LOCATION__, name="SPHERE", &
640 : description="Treats the implicit solvent environment like a sphere", &
641 10643 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
642 :
643 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
644 : description="Value of the spherical cavity in the dielectric medium", &
645 : usage="RADIUS <REAL>", &
646 : unit_str="angstrom", &
647 10643 : type_of_var=real_t)
648 10643 : CALL section_add_keyword(section, keyword)
649 10643 : CALL keyword_release(keyword)
650 :
651 10643 : CALL create_center_section(subsection)
652 10643 : CALL section_add_subsection(section, subsection)
653 10643 : CALL section_release(subsection)
654 :
655 10643 : END SUBROUTINE create_sphere_section
656 :
657 : ! **************************************************************************************************
658 : !> \brief ...
659 : !> \param section ...
660 : !> \author tlaino
661 : ! **************************************************************************************************
662 10643 : SUBROUTINE create_center_section(section)
663 : TYPE(section_type), POINTER :: section
664 :
665 : TYPE(keyword_type), POINTER :: keyword
666 :
667 10643 : NULLIFY (keyword)
668 10643 : CPASSERT(.NOT. ASSOCIATED(section))
669 : CALL section_create(section, __LOCATION__, name="CENTER", &
670 : description="Defines the center of the sphere.", &
671 10643 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
672 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
673 : description="Coordinates of the center of the sphere", &
674 : usage="XYZ <REAL> <REAL> <REAL>", &
675 : unit_str="angstrom", &
676 10643 : type_of_var=real_t, n_var=3)
677 10643 : CALL section_add_keyword(section, keyword)
678 10643 : CALL keyword_release(keyword)
679 :
680 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
681 : description="Defines a list of atoms to define the center of the sphere", &
682 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
683 10643 : type_of_var=integer_t, n_var=-1)
684 10643 : CALL section_add_keyword(section, keyword)
685 10643 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
688 : description="Defines the weight used to define the center of the sphere"// &
689 : " (if ATOM_LIST is provided)", &
690 : usage="WEIGHT_TYPE (UNIT|MASS)", &
691 : enum_c_vals=["UNIT", "MASS"], &
692 : enum_i_vals=[weight_type_unit, weight_type_mass], &
693 31929 : default_i_val=weight_type_unit)
694 10643 : CALL section_add_keyword(section, keyword)
695 10643 : CALL keyword_release(keyword)
696 :
697 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
698 : description="Specify if the center of the sphere should be fixed or"// &
699 : " allowed to move", &
700 : usage="FIXED <LOGICAL>", &
701 10643 : default_l_val=.TRUE.)
702 10643 : CALL section_add_keyword(section, keyword)
703 10643 : CALL keyword_release(keyword)
704 :
705 10643 : END SUBROUTINE create_center_section
706 :
707 : ! **************************************************************************************************
708 : !> \brief ...
709 : !> \param section ...
710 : ! **************************************************************************************************
711 10643 : SUBROUTINE create_admm_section(section)
712 : TYPE(section_type), POINTER :: section
713 :
714 : TYPE(keyword_type), POINTER :: keyword
715 :
716 10643 : NULLIFY (keyword)
717 10643 : CPASSERT(.NOT. ASSOCIATED(section))
718 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
719 : description="Controls the auxiliary density matrix method (ADMM), which evaluates "// &
720 : "Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction.", &
721 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
722 21286 : citations=[Guidon2010])
723 :
724 : CALL keyword_create( &
725 : keyword, __LOCATION__, &
726 : name="ADMM_TYPE", &
727 : description="Named ADMM variant from the literature. This shortcut sets METHOD, "// &
728 : "ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.", &
729 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
730 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
731 : "ADMM1 method from Guidon2010", &
732 : "ADMM2 method from Guidon2010", &
733 : "ADMMS method from Merlot2014", &
734 : "ADMMP method from Merlot2014", &
735 : "ADMMQ method from Merlot2014"), &
736 : enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
737 : default_i_val=no_admm_type, &
738 31929 : citations=[Guidon2010, Merlot2014])
739 10643 : CALL section_add_keyword(section, keyword)
740 10643 : CALL keyword_release(keyword)
741 :
742 : CALL keyword_create( &
743 : keyword, __LOCATION__, &
744 : name="ADMM_PURIFICATION_METHOD", &
745 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
746 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
747 : enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
748 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
749 : do_admm_purify_mcweeny, do_admm_purify_none_dm], &
750 : enum_desc=s2a("Do not apply any purification", &
751 : "Perform purification via general Cauchy representation", &
752 : "Perform purification via Cauchy representation in occupied subspace", &
753 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
754 : "Calculate MO derivatives via Cauchy representation by inversion", &
755 : "Perform original McWeeny purification via matrix multiplications", &
756 : "Do not apply any purification, works directly with density matrix"), &
757 10643 : default_i_val=do_admm_purify_mo_diag)
758 10643 : CALL section_add_keyword(section, keyword)
759 10643 : CALL keyword_release(keyword)
760 :
761 : CALL keyword_create( &
762 : keyword, __LOCATION__, &
763 : name="METHOD", &
764 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
765 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
766 : "CHARGE_CONSTRAINED_PROJECTION"), &
767 : enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
768 : do_admm_charge_constrained_projection], &
769 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
770 : "Construct auxiliary density from a blocked Fock matrix,"// &
771 : " but use the original matrix for purification.", &
772 : "Construct auxiliary density from a blocked Fock matrix.", &
773 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
774 10643 : default_i_val=do_admm_basis_projection)
775 10643 : CALL section_add_keyword(section, keyword)
776 10643 : CALL keyword_release(keyword)
777 :
778 : CALL keyword_create( &
779 : keyword, __LOCATION__, &
780 : name="EXCH_SCALING_MODEL", &
781 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
782 : enum_c_vals=s2a("NONE", "MERLOT"), &
783 : enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
784 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
785 : "Exchange scaling according to Merlot (2014)"), &
786 10643 : default_i_val=do_admm_exch_scaling_none)
787 10643 : CALL section_add_keyword(section, keyword)
788 10643 : CALL keyword_release(keyword)
789 :
790 : CALL keyword_create( &
791 : keyword, __LOCATION__, &
792 : name="EXCH_CORRECTION_FUNC", &
793 : description="Exchange functional used for the ADMM correction. It should be chosen consistently "// &
794 : "with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.", &
795 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
796 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
797 : enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
798 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
799 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
800 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
801 : do_admm_aux_exch_func_sx_libxc], &
802 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
803 : "Use PBEX functional for exchange correction.", &
804 : "No correction: X(D)-x(d)-> 0.", &
805 : "Use OPTX functional for exchange correction.", &
806 : "Use Becke88X functional for exchange correction.", &
807 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
808 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
809 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
810 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
811 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
812 10643 : default_i_val=do_admm_aux_exch_func_default)
813 10643 : CALL section_add_keyword(section, keyword)
814 10643 : CALL keyword_release(keyword)
815 :
816 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
817 : description="OPTX a1 coefficient", &
818 10643 : default_r_val=1.05151_dp)
819 10643 : CALL section_add_keyword(section, keyword)
820 10643 : CALL keyword_release(keyword)
821 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
822 : description="OPTX a2 coefficient", &
823 10643 : default_r_val=1.43169_dp)
824 10643 : CALL section_add_keyword(section, keyword)
825 10643 : CALL keyword_release(keyword)
826 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
827 : description="OPTX gamma coefficient", &
828 10643 : default_r_val=0.006_dp)
829 10643 : CALL section_add_keyword(section, keyword)
830 10643 : CALL keyword_release(keyword)
831 :
832 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
833 : description="Specifies a list of atoms.", &
834 : usage="BLOCK_LIST {integer} {integer} .. {integer}", &
835 10643 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
836 10643 : CALL section_add_keyword(section, keyword)
837 10643 : CALL keyword_release(keyword)
838 :
839 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
840 : description="Define accuracy of DBCSR operations", &
841 10643 : usage="EPS_FILTER", default_r_val=0.0_dp)
842 10643 : CALL section_add_keyword(section, keyword)
843 10643 : CALL keyword_release(keyword)
844 :
845 10643 : END SUBROUTINE create_admm_section
846 :
847 : ! **************************************************************************************************
848 : !> \brief ...
849 : !> \param section ...
850 : ! **************************************************************************************************
851 10643 : SUBROUTINE create_density_fitting_section(section)
852 : TYPE(section_type), POINTER :: section
853 :
854 : TYPE(keyword_type), POINTER :: keyword
855 : TYPE(section_type), POINTER :: print_key
856 :
857 10643 : NULLIFY (keyword, print_key)
858 10643 : CPASSERT(.NOT. ASSOCIATED(section))
859 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
860 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
861 : "atomic point charges (DDAPC) charges)", &
862 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
863 21286 : citations=[Blochl1995])
864 :
865 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
866 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
867 : usage="NUM_GAUSS {integer}", &
868 10643 : n_var=1, type_of_var=integer_t, default_i_val=3)
869 10643 : CALL section_add_keyword(section, keyword)
870 10643 : CALL keyword_release(keyword)
871 :
872 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
873 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
874 : usage="PFACTOR {real}", &
875 10643 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
876 10643 : CALL section_add_keyword(section, keyword)
877 10643 : CALL keyword_release(keyword)
878 :
879 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
880 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
881 : " obtained with the progression factor.", &
882 : usage="MIN_RADIUS {real}", &
883 10643 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
884 10643 : CALL section_add_keyword(section, keyword)
885 10643 : CALL keyword_release(keyword)
886 :
887 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
888 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
889 : " of this keyword disables all other keywords of this section.", &
890 : usage="RADII {real} {real} .. {real}", &
891 10643 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
892 10643 : CALL section_add_keyword(section, keyword)
893 10643 : CALL keyword_release(keyword)
894 :
895 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
896 : description="Cutoff for charge fit in G-space.", &
897 : usage="GCUT {real}", &
898 10643 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
899 10643 : CALL section_add_keyword(section, keyword)
900 10643 : CALL keyword_release(keyword)
901 :
902 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
903 : description="Controls the printing of basic information during the run", &
904 10643 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
905 :
906 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
907 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
908 : usage="CONDITION_NUMBER <LOGICAL>", &
909 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
910 10643 : CALL section_add_keyword(print_key, keyword)
911 10643 : CALL keyword_release(keyword)
912 :
913 10643 : CALL section_add_subsection(section, print_key)
914 10643 : CALL section_release(print_key)
915 :
916 10643 : END SUBROUTINE create_density_fitting_section
917 :
918 : ! **************************************************************************************************
919 : !> \brief creates the input section for the relativistic part
920 : !> \param section the section to create
921 : !> \author jens
922 : ! **************************************************************************************************
923 10643 : SUBROUTINE create_relativistic_section(section)
924 : TYPE(section_type), POINTER :: section
925 :
926 : TYPE(keyword_type), POINTER :: keyword
927 :
928 10643 : CPASSERT(.NOT. ASSOCIATED(section))
929 : CALL section_create(section, __LOCATION__, name="relativistic", &
930 : description="parameters needed and setup for relativistic calculations", &
931 10643 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
932 :
933 10643 : NULLIFY (keyword)
934 :
935 : CALL keyword_create(keyword, __LOCATION__, name="method", &
936 : description="type of relativistic correction used", &
937 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
938 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
939 : enum_i_vals=[rel_none, rel_dkh, rel_zora], &
940 : enum_desc=s2a("Use no relativistic correction", &
941 : "Use Douglas-Kroll-Hess method", &
942 10643 : "Use ZORA method"))
943 10643 : CALL section_add_keyword(section, keyword)
944 10643 : CALL keyword_release(keyword)
945 :
946 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
947 : description="The order of the DKH transformation ", &
948 10643 : usage="DKH_order 2", default_i_val=2)
949 10643 : CALL section_add_keyword(section, keyword)
950 10643 : CALL keyword_release(keyword)
951 :
952 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
953 : description="Type of ZORA method to be used", &
954 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
955 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
956 : enum_desc=s2a("Full ZORA method (not implemented)", &
957 : "ZORA with atomic model potential", &
958 : "Scaled ZORA with atomic model potential"), &
959 10643 : enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
960 10643 : CALL section_add_keyword(section, keyword)
961 10643 : CALL keyword_release(keyword)
962 :
963 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
964 : description="Type of DKH transformation", &
965 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
966 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
967 : enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
968 : enum_desc=s2a("Use full matrix transformation", &
969 : "Use transformation blocked by molecule", &
970 10643 : "Use atomic blocks"))
971 10643 : CALL section_add_keyword(section, keyword)
972 10643 : CALL keyword_release(keyword)
973 :
974 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
975 : description="The minimal atomic number considered for atom transformation", &
976 10643 : usage="z_cutoff 50", default_i_val=1)
977 10643 : CALL section_add_keyword(section, keyword)
978 10643 : CALL keyword_release(keyword)
979 :
980 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
981 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
982 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
983 : enum_c_vals=s2a("FULL", "ERFC"), &
984 10643 : enum_i_vals=[rel_pot_full, rel_pot_erfc])
985 10643 : CALL section_add_keyword(section, keyword)
986 10643 : CALL keyword_release(keyword)
987 :
988 10643 : END SUBROUTINE create_relativistic_section
989 :
990 : ! **************************************************************************************************
991 : !> \brief creates the KG section
992 : !> \param section ...
993 : !> \author Martin Haeufel [2012.07]
994 : ! **************************************************************************************************
995 10643 : SUBROUTINE create_kg_section(section)
996 : TYPE(section_type), POINTER :: section
997 :
998 : TYPE(keyword_type), POINTER :: keyword
999 : TYPE(section_type), POINTER :: print_key, subsection
1000 :
1001 10643 : CPASSERT(.NOT. ASSOCIATED(section))
1002 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
1003 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
1004 : " into molecular subunits", &
1005 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
1006 42572 : citations=[Iannuzzi2006, Brelaz1979, Andermatt2016])
1007 :
1008 10643 : NULLIFY (keyword, subsection, print_key)
1009 :
1010 : ! add a XC section
1011 10643 : CALL create_xc_section(subsection)
1012 10643 : CALL section_add_subsection(section, subsection)
1013 10643 : CALL section_release(subsection)
1014 :
1015 : ! add LRI section
1016 10643 : CALL create_lrigpw_section(subsection)
1017 10643 : CALL section_add_subsection(section, subsection)
1018 10643 : CALL section_release(subsection)
1019 :
1020 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
1021 : description="Which algorithm to use for coloring.", &
1022 : usage="COLORING_METHOD GREEDY", &
1023 : default_i_val=kg_color_dsatur, &
1024 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
1025 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
1026 : "Greedy, fast coloring, less accurate"), &
1027 10643 : enum_i_vals=[kg_color_dsatur, kg_color_greedy])
1028 10643 : CALL section_add_keyword(section, keyword)
1029 10643 : CALL keyword_release(keyword)
1030 :
1031 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
1032 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
1033 : usage="TNADD_METHOD ATOMIC", &
1034 : default_i_val=kg_tnadd_embed, &
1035 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
1036 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
1037 : "Use full embedding potential with RI density fitting", &
1038 : "Use sum of atomic model potentials", &
1039 : "Do not use kinetic energy embedding"), &
1040 10643 : enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
1041 10643 : CALL section_add_keyword(section, keyword)
1042 10643 : CALL keyword_release(keyword)
1043 :
1044 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
1045 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1046 : usage="INTEGRATION_GRID MEDIUM", &
1047 10643 : default_c_val="MEDIUM")
1048 10643 : CALL section_add_keyword(section, keyword)
1049 10643 : CALL keyword_release(keyword)
1050 :
1051 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1052 : description="Print section", &
1053 10643 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1054 :
1055 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
1056 : description="Controls the printing of the neighbor lists.", &
1057 10643 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1058 :
1059 : CALL keyword_create(keyword, __LOCATION__, &
1060 : name="SAB_ORB_FULL", &
1061 : description="Activates the printing of the full orbital "// &
1062 : "orbital neighbor lists.", &
1063 : default_l_val=.FALSE., &
1064 10643 : lone_keyword_l_val=.TRUE.)
1065 10643 : CALL section_add_keyword(print_key, keyword)
1066 10643 : CALL keyword_release(keyword)
1067 :
1068 : CALL keyword_create(keyword, __LOCATION__, &
1069 : name="SAB_ORB_MOLECULAR", &
1070 : description="Activates the printing of the orbital "// &
1071 : "orbital neighbor lists for molecular subsets.", &
1072 : default_l_val=.FALSE., &
1073 10643 : lone_keyword_l_val=.TRUE.)
1074 10643 : CALL section_add_keyword(print_key, keyword)
1075 10643 : CALL keyword_release(keyword)
1076 :
1077 : CALL keyword_create(keyword, __LOCATION__, &
1078 : name="SAC_KIN", &
1079 : description="Activates the printing of the orbital "// &
1080 : "atomic potential neighbor list.", &
1081 : default_l_val=.FALSE., &
1082 10643 : lone_keyword_l_val=.TRUE.)
1083 10643 : CALL section_add_keyword(print_key, keyword)
1084 10643 : CALL keyword_release(keyword)
1085 :
1086 10643 : CALL section_add_subsection(subsection, print_key)
1087 10643 : CALL section_release(print_key)
1088 :
1089 10643 : CALL section_add_subsection(section, subsection)
1090 10643 : CALL section_release(subsection)
1091 :
1092 10643 : END SUBROUTINE create_kg_section
1093 :
1094 : ! **************************************************************************************************
1095 : !> \brief Create the BSSE section for counterpoise correction
1096 : !> \param section the section to create
1097 : !> \author teo
1098 : ! **************************************************************************************************
1099 10624 : SUBROUTINE create_bsse_section(section)
1100 : TYPE(section_type), POINTER :: section
1101 :
1102 : TYPE(keyword_type), POINTER :: keyword
1103 : TYPE(section_type), POINTER :: subsection
1104 :
1105 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1106 : CALL section_create(section, __LOCATION__, name="BSSE", &
1107 : description="This section is used to set up the BSSE calculation. "// &
1108 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1109 : "with the GHOST keyword specified, in addition to the other required fields.", &
1110 10624 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1111 :
1112 10624 : NULLIFY (keyword, subsection)
1113 : ! FRAGMENT SECTION
1114 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
1115 : description="Specify the atom number belonging to this fragment.", &
1116 10624 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1117 :
1118 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1119 : description="Specifies a list of atoms.", &
1120 : usage="LIST {integer} {integer} .. {integer}", &
1121 10624 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
1122 10624 : CALL section_add_keyword(subsection, keyword)
1123 10624 : CALL keyword_release(keyword)
1124 :
1125 10624 : CALL section_add_subsection(section, subsection)
1126 10624 : CALL section_release(subsection)
1127 :
1128 : ! CONFIGURATION SECTION
1129 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
1130 : description="Specify additional parameters for the combinatorial configurations. "// &
1131 : "Use this section to manually specify charge and multiplicity of the fragments "// &
1132 : "and their combinations.", &
1133 10624 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1134 :
1135 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
1136 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1137 : "1 specifies the respective fragment as used, 0 as unused.", &
1138 : usage="GLB_CONF {integer} {integer} .. {integer}", &
1139 10624 : n_var=-1, type_of_var=integer_t)
1140 10624 : CALL section_add_keyword(subsection, keyword)
1141 10624 : CALL keyword_release(keyword)
1142 :
1143 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
1144 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1145 : "1 specifies the respective fragment as real, 0 as ghost.", &
1146 : usage="SUB_CONF {integer} {integer} .. {integer}", &
1147 10624 : n_var=-1, type_of_var=integer_t)
1148 10624 : CALL section_add_keyword(subsection, keyword)
1149 10624 : CALL keyword_release(keyword)
1150 :
1151 : CALL keyword_create(keyword, __LOCATION__, &
1152 : name="MULTIPLICITY", &
1153 : variants=["MULTIP"], &
1154 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1155 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1156 : "even number and 2 (doublet) for an odd number of electrons.", &
1157 : usage="MULTIPLICITY 3", &
1158 21248 : default_i_val=0) ! this default value is just a flag to get the above
1159 10624 : CALL section_add_keyword(subsection, keyword)
1160 10624 : CALL keyword_release(keyword)
1161 :
1162 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1163 : description="The total charge for each fragment.", &
1164 : usage="CHARGE -1", &
1165 10624 : default_i_val=0)
1166 10624 : CALL section_add_keyword(subsection, keyword)
1167 10624 : CALL keyword_release(keyword)
1168 10624 : CALL section_add_subsection(section, subsection)
1169 10624 : CALL section_release(subsection)
1170 :
1171 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
1172 : description="This section contains the energies of the fragments already"// &
1173 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1174 10624 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1175 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1176 : description="The energy computed for each fragment", repeats=.TRUE., &
1177 10624 : usage="{REAL}", type_of_var=real_t)
1178 10624 : CALL section_add_keyword(subsection, keyword)
1179 10624 : CALL keyword_release(keyword)
1180 10624 : CALL section_add_subsection(section, subsection)
1181 10624 : CALL section_release(subsection)
1182 :
1183 10624 : CALL create_print_bsse_section(subsection)
1184 10624 : CALL section_add_subsection(section, subsection)
1185 10624 : CALL section_release(subsection)
1186 :
1187 10624 : END SUBROUTINE create_bsse_section
1188 :
1189 : ! **************************************************************************************************
1190 : !> \brief Create the print bsse section
1191 : !> \param section the section to create
1192 : !> \author teo
1193 : ! **************************************************************************************************
1194 10624 : SUBROUTINE create_print_bsse_section(section)
1195 : TYPE(section_type), POINTER :: section
1196 :
1197 : TYPE(section_type), POINTER :: print_key
1198 :
1199 10624 : CPASSERT(.NOT. ASSOCIATED(section))
1200 : CALL section_create(section, __LOCATION__, name="print", &
1201 : description="Section of possible print options in BSSE code.", &
1202 10624 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1203 :
1204 10624 : NULLIFY (print_key)
1205 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1206 : description="Controls the printing of information regarding the run.", &
1207 10624 : print_level=low_print_level, filename="__STD_OUT__")
1208 10624 : CALL section_add_subsection(section, print_key)
1209 10624 : CALL section_release(print_key)
1210 :
1211 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1212 : description="Controls the dumping of the restart file during BSSE runs. "// &
1213 : "By default the restart is updated after each configuration calculation is "// &
1214 : "completed.", &
1215 : print_level=silent_print_level, common_iter_levels=0, &
1216 10624 : add_last=add_last_numeric, filename="")
1217 10624 : CALL section_add_subsection(section, print_key)
1218 10624 : CALL section_release(print_key)
1219 :
1220 10624 : END SUBROUTINE create_print_bsse_section
1221 :
1222 : ! **************************************************************************************************
1223 : !> \brief input section for optional parameters for RIGPW
1224 : !> \param section the section to create
1225 : !> \author JGH [06.2017]
1226 : ! **************************************************************************************************
1227 0 : SUBROUTINE create_rigpw_section(section)
1228 : TYPE(section_type), POINTER :: section
1229 :
1230 0 : CPASSERT(.NOT. ASSOCIATED(section))
1231 : CALL section_create(section, __LOCATION__, name="RIGPW", &
1232 : description="This section specifies optional parameters for RIGPW.", &
1233 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1234 :
1235 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1236 : ! description="Specifies whether to calculate the inverse or the "// &
1237 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
1238 : ! "basis set. Calculating the pseudoinverse is necessary "// &
1239 : ! "for very large auxiliary basis sets, but more expensive. "// &
1240 : ! "Using the pseudoinverse, consistent forces are not "// &
1241 : ! "guaranteed yet.", &
1242 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
1243 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1244 : ! "AUTOSELECT"), &
1245 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1246 : ! "Calculate the pseuodinverse of the overlap matrix "// &
1247 : ! "using singular value decomposition.", &
1248 : ! "Calculate the pseudoinverse of the overlap matrix "// &
1249 : ! "by prior diagonalization.", &
1250 : ! "Choose automatically for each pair whether to "// &
1251 : ! "calculate the inverse or pseudoinverse based on the "// &
1252 : ! "condition number of the overlap matrix for each pair. "// &
1253 : ! "Calculating the pseudoinverse is much more expensive."), &
1254 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1255 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1256 : ! default_i_val=do_lri_inv)
1257 : ! CALL section_add_keyword(section, keyword)
1258 : ! CALL keyword_release(keyword)
1259 :
1260 0 : END SUBROUTINE create_rigpw_section
1261 :
1262 : ! **************************************************************************************************
1263 : !> \brief creates the multigrid
1264 : !> \param section input section to create
1265 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1266 : !> should be created
1267 : !> \author fawzi
1268 : ! **************************************************************************************************
1269 31891 : SUBROUTINE create_mgrid_section(section, create_subsections)
1270 : TYPE(section_type), POINTER :: section
1271 : LOGICAL, INTENT(in) :: create_subsections
1272 :
1273 : TYPE(keyword_type), POINTER :: keyword
1274 : TYPE(section_type), POINTER :: subsection
1275 :
1276 31891 : CPASSERT(.NOT. ASSOCIATED(section))
1277 : CALL section_create(section, __LOCATION__, name="mgrid", &
1278 : description="Controls the multigrid used by GPW/GAPW to represent densities, "// &
1279 : "potentials, and Gaussian products on real-space grids.", &
1280 31891 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1281 31891 : NULLIFY (keyword)
1282 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
1283 : description="Number of multigrid levels. Smooth Gaussian products can be mapped to "// &
1284 : "coarser levels, while sharper products require finer levels.", &
1285 31891 : usage="ngrids 1", default_i_val=4)
1286 31891 : CALL section_add_keyword(section, keyword)
1287 31891 : CALL keyword_release(keyword)
1288 :
1289 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
1290 : description= &
1291 : "Plane-wave cutoff of the finest real-space grid level. "// &
1292 : "Increasing this value improves the grid representation, but it is "// &
1293 : "not a substitute for converging the Gaussian basis set. "// &
1294 : "Default value for SE or DFTB calculation is 1.0 [Ry].", &
1295 : usage="cutoff 300", &
1296 : default_r_val=cp_unit_to_cp2k(value=280.0_dp, unit_str="Ry"), &
1297 31891 : n_var=1, unit_str="Ry")
1298 31891 : CALL section_add_keyword(section, keyword)
1299 31891 : CALL keyword_release(keyword)
1300 :
1301 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
1302 : description="Factor used to derive the cutoff of coarser multigrid levels when "// &
1303 : "they are not given explicitly.", &
1304 31891 : usage="progression_factor <integer>", default_r_val=3._dp)
1305 31891 : CALL section_add_keyword(section, keyword)
1306 31891 : CALL keyword_release(keyword)
1307 :
1308 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
1309 : description="If the grids should be commensurate. If true overrides "// &
1310 : "the progression factor and the cutoffs of the sub grids", &
1311 : usage="commensurate", default_l_val=.FALSE., &
1312 31891 : lone_keyword_l_val=.TRUE.)
1313 31891 : CALL section_add_keyword(section, keyword)
1314 31891 : CALL keyword_release(keyword)
1315 :
1316 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
1317 : description="If both rho and rho_gspace are needed ", &
1318 : usage="realspace", default_l_val=.FALSE., &
1319 31891 : lone_keyword_l_val=.TRUE.)
1320 31891 : CALL section_add_keyword(section, keyword)
1321 31891 : CALL keyword_release(keyword)
1322 :
1323 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1324 : variants=["RELATIVE_CUTOFF"], &
1325 : description="Controls to which multigrid level a Gaussian product is mapped. "// &
1326 : "It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values "// &
1327 : "keep more Gaussian products on finer grids and can be important for accurate "// &
1328 : "energies, forces, stress tensors, and variable-cell simulations.", &
1329 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1330 63782 : unit_str="Ry")
1331 31891 : CALL section_add_keyword(section, keyword)
1332 31891 : CALL keyword_release(keyword)
1333 :
1334 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
1335 : description="Activate a manual setting of the multigrids", &
1336 31891 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
1337 31891 : CALL section_add_keyword(section, keyword)
1338 31891 : CALL keyword_release(keyword)
1339 :
1340 : CALL keyword_create(keyword, __LOCATION__, &
1341 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1342 : description="Skips load balancing on distributed multigrids. "// &
1343 : "Memory usage is O(p) so may be used "// &
1344 : "for all but the very largest runs.", &
1345 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1346 : default_l_val=.FALSE., &
1347 31891 : lone_keyword_l_val=.TRUE.)
1348 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1349 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1350 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1351 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1352 :
1353 31891 : CALL section_add_keyword(section, keyword)
1354 31891 : CALL keyword_release(keyword)
1355 :
1356 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
1357 : variants=["CUTOFF_LIST"], &
1358 : description="List of cutoff values to set up multigrids manually", &
1359 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1360 : n_var=-1, &
1361 : type_of_var=real_t, &
1362 63782 : unit_str="Ry")
1363 31891 : CALL section_add_keyword(section, keyword)
1364 31891 : CALL keyword_release(keyword)
1365 :
1366 31891 : IF (create_subsections) THEN
1367 10643 : NULLIFY (subsection)
1368 10643 : CALL create_rsgrid_section(subsection)
1369 10643 : CALL section_add_subsection(section, subsection)
1370 10643 : CALL section_release(subsection)
1371 :
1372 10643 : NULLIFY (subsection)
1373 10643 : CALL create_interp_section(subsection)
1374 10643 : CALL section_add_subsection(section, subsection)
1375 10643 : CALL section_release(subsection)
1376 : END IF
1377 31891 : END SUBROUTINE create_mgrid_section
1378 :
1379 : ! **************************************************************************************************
1380 : !> \brief creates the interpolation section
1381 : !> \param section ...
1382 : !> \author tlaino
1383 : ! **************************************************************************************************
1384 85011 : SUBROUTINE create_interp_section(section)
1385 : TYPE(section_type), POINTER :: section
1386 :
1387 : TYPE(keyword_type), POINTER :: keyword
1388 : TYPE(section_type), POINTER :: print_key
1389 :
1390 85011 : CPASSERT(.NOT. ASSOCIATED(section))
1391 : CALL section_create(section, __LOCATION__, name="interpolator", &
1392 : description="kind of interpolation used between the multigrids", &
1393 85011 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1394 :
1395 85011 : NULLIFY (keyword, print_key)
1396 :
1397 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
1398 : description="The interpolator to use. SPLINE3 automatically enables commensurate grids.", &
1399 : usage="kind spline3", &
1400 : default_i_val=pw_interp, &
1401 : enum_c_vals=s2a("pw", "spline3"), &
1402 85011 : enum_i_vals=[pw_interp, spline3_pbc_interp])
1403 85011 : CALL section_add_keyword(section, keyword)
1404 85011 : CALL keyword_release(keyword)
1405 :
1406 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
1407 : description="if a non unrolled calculation is to be performed in parallel", &
1408 : usage="safe_computation OFF", &
1409 : default_l_val=.FALSE., &
1410 85011 : lone_keyword_l_val=.TRUE.)
1411 85011 : CALL section_add_keyword(section, keyword)
1412 85011 : CALL keyword_release(keyword)
1413 :
1414 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
1415 : description="the approximate inverse to use to get the starting point"// &
1416 : " for the linear solver of the spline3 methods", &
1417 : usage="aint_precond copy", &
1418 : default_i_val=precond_spl3_aint, &
1419 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1420 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1421 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1422 85011 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1423 85011 : CALL section_add_keyword(section, keyword)
1424 85011 : CALL keyword_release(keyword)
1425 :
1426 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
1427 : description="The preconditioner used"// &
1428 : " for the linear solver of the spline3 methods", &
1429 : usage="PRECOND copy", &
1430 : default_i_val=precond_spl3_3, &
1431 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1432 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1433 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1434 85011 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1435 85011 : CALL section_add_keyword(section, keyword)
1436 85011 : CALL keyword_release(keyword)
1437 :
1438 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
1439 : description="accuracy on the solution for spline3 the interpolators", &
1440 85011 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1441 85011 : CALL section_add_keyword(section, keyword)
1442 85011 : CALL keyword_release(keyword)
1443 :
1444 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
1445 : description="accuracy on the residual for spline3 the interpolators", &
1446 85011 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1447 85011 : CALL section_add_keyword(section, keyword)
1448 85011 : CALL keyword_release(keyword)
1449 :
1450 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
1451 : variants=['maxiter'], &
1452 : description="the maximum number of iterations", &
1453 170022 : usage="max_iter 200", default_i_val=100)
1454 85011 : CALL section_add_keyword(section, keyword)
1455 85011 : CALL keyword_release(keyword)
1456 :
1457 85011 : NULLIFY (print_key)
1458 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
1459 : description="if convergence information about the linear solver"// &
1460 : " of the spline methods should be printed", &
1461 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1462 : each_iter_values=[10], filename="__STD_OUT__", &
1463 85011 : add_last=add_last_numeric)
1464 85011 : CALL section_add_subsection(section, print_key)
1465 85011 : CALL section_release(print_key)
1466 :
1467 85011 : END SUBROUTINE create_interp_section
1468 :
1469 : ! **************************************************************************************************
1470 : !> \brief creates the sic (self interaction correction) section
1471 : !> \param section ...
1472 : !> \author fawzi
1473 : ! **************************************************************************************************
1474 10643 : SUBROUTINE create_sic_section(section)
1475 : TYPE(section_type), POINTER :: section
1476 :
1477 : TYPE(keyword_type), POINTER :: keyword
1478 :
1479 10643 : CPASSERT(.NOT. ASSOCIATED(section))
1480 : CALL section_create(section, __LOCATION__, name="sic", &
1481 : description="parameters for the self interaction correction", &
1482 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
1483 42572 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1484 :
1485 10643 : NULLIFY (keyword)
1486 :
1487 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
1488 : description="Scaling of the coulomb term in sic [experimental]", &
1489 : usage="SIC_SCALING_A 0.5", &
1490 : citations=[VandeVondele2005b], &
1491 21286 : default_r_val=1.0_dp)
1492 10643 : CALL section_add_keyword(section, keyword)
1493 10643 : CALL keyword_release(keyword)
1494 :
1495 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
1496 : description="Scaling of the xc term in sic [experimental]", &
1497 : usage="SIC_SCALING_B 0.5", &
1498 : citations=[VandeVondele2005b], &
1499 21286 : default_r_val=1.0_dp)
1500 10643 : CALL section_add_keyword(section, keyword)
1501 10643 : CALL keyword_release(keyword)
1502 :
1503 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
1504 : description="Method used to remove the self interaction", &
1505 : usage="SIC_METHOD MAURI_US", &
1506 : default_i_val=sic_none, &
1507 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1508 : enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1509 : enum_desc=s2a("Do not apply a sic correction", &
1510 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1511 : " on the spin density / doublet unpaired orbital", &
1512 : "Employ a (scaled) Perdew-Zunger expression"// &
1513 : " on the spin density / doublet unpaired orbital", &
1514 : "The average density correction", &
1515 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1516 42572 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1517 10643 : CALL section_add_keyword(section, keyword)
1518 10643 : CALL keyword_release(keyword)
1519 :
1520 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
1521 : description="Type of orbitals treated with the SIC", &
1522 : usage="ORBITAL_SET ALL", &
1523 : default_i_val=sic_list_unpaired, &
1524 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
1525 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1526 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
1527 10643 : enum_i_vals=[sic_list_unpaired, sic_list_all])
1528 10643 : CALL section_add_keyword(section, keyword)
1529 10643 : CALL keyword_release(keyword)
1530 :
1531 10643 : END SUBROUTINE create_sic_section
1532 :
1533 : ! **************************************************************************************************
1534 : !> \brief creates the low spin roks section
1535 : !> \param section ...
1536 : !> \author Joost VandeVondele
1537 : ! **************************************************************************************************
1538 10643 : SUBROUTINE create_low_spin_roks_section(section)
1539 : TYPE(section_type), POINTER :: section
1540 :
1541 : TYPE(keyword_type), POINTER :: keyword
1542 :
1543 10643 : CPASSERT(.NOT. ASSOCIATED(section))
1544 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
1545 : description="Specify the details of the low spin ROKS method. "// &
1546 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1547 : " with a energy scaling factor, and a prescription of the spin state.", &
1548 10643 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1549 :
1550 10643 : NULLIFY (keyword)
1551 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
1552 : description="The scaling factors for each term added to the total energy. "// &
1553 : "This list should contain one number for each term added to the total energy.", &
1554 : usage="ENERGY_SCALING 1.0 -1.0 ", &
1555 10643 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
1556 10643 : CALL section_add_keyword(section, keyword)
1557 10643 : CALL keyword_release(keyword)
1558 : CALL keyword_create( &
1559 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
1560 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1561 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
1562 : usage="SPIN_CONFIGURATION 1 2", &
1563 10643 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1564 10643 : CALL section_add_keyword(section, keyword)
1565 10643 : CALL keyword_release(keyword)
1566 :
1567 10643 : END SUBROUTINE create_low_spin_roks_section
1568 :
1569 : ! **************************************************************************************************
1570 : !> \brief ...
1571 : !> \param section ...
1572 : ! **************************************************************************************************
1573 10643 : SUBROUTINE create_rtp_section(section)
1574 : TYPE(section_type), POINTER :: section
1575 :
1576 : TYPE(keyword_type), POINTER :: keyword
1577 : TYPE(section_type), POINTER :: print_key, print_section, subsection
1578 :
1579 10643 : NULLIFY (keyword)
1580 10643 : CPASSERT(.NOT. ASSOCIATED(section))
1581 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
1582 : description="Parameters needed to set up the real time propagation"// &
1583 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
1584 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
1585 31929 : citations=[Kunert2003, Andermatt2016])
1586 :
1587 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1588 : description="Maximal number of iterations for the self consistent propagator loop.", &
1589 : usage="MAX_ITER 10", &
1590 10643 : default_i_val=10)
1591 10643 : CALL section_add_keyword(section, keyword)
1592 10643 : CALL keyword_release(keyword)
1593 :
1594 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1595 : description="Convergence criterion for the self consistent propagator loop.", &
1596 : usage="EPS_ITER 1.0E-5", &
1597 10643 : default_r_val=1.0E-7_dp)
1598 10643 : CALL section_add_keyword(section, keyword)
1599 10643 : CALL keyword_release(keyword)
1600 :
1601 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
1602 : description="Speciefies how many steps will be used for extrapolation. "// &
1603 : "One will be always used which is means X(t+dt)=X(t)", &
1604 : usage="ASPC_ORDER 3", &
1605 10643 : default_i_val=3)
1606 10643 : CALL section_add_keyword(section, keyword)
1607 10643 : CALL keyword_release(keyword)
1608 :
1609 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
1610 : description="Which method should be used to calculate the exponential"// &
1611 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1612 : "and ARNOLDI otherwise.", &
1613 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1614 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1615 : enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1616 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1617 : " with a taylor expansion of the exponential.", &
1618 : "uses scaling and squaring together with the pade approximation", &
1619 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1620 : "combination with Crank Nicholson or density propagation", &
1621 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1622 : " only works for density propagation", &
1623 : "Uses diagonalisation of the exponent matrices to determine the "// &
1624 10643 : "matrix exponential exactly. Only implemented for GWBSE."))
1625 10643 : CALL section_add_keyword(section, keyword)
1626 10643 : CALL keyword_release(keyword)
1627 :
1628 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
1629 : description="The density matrix is propagated instead of the molecular orbitals. "// &
1630 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1631 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1632 : usage="DENSITY_PROPAGATION .TRUE.", &
1633 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1634 10643 : CALL section_add_keyword(section, keyword)
1635 10643 : CALL keyword_release(keyword)
1636 :
1637 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
1638 : description="Speciefies how many iteration steps will be done without "// &
1639 : "a check for self consistency. Can save some time in big calculations.", &
1640 : usage="SC_CHECK_START 3", &
1641 10643 : default_i_val=0)
1642 10643 : CALL section_add_keyword(section, keyword)
1643 10643 : CALL keyword_release(keyword)
1644 :
1645 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
1646 : description="Accuracy for the taylor and pade approximation. "// &
1647 : "This is only an upper bound bound since the norm used for the guess "// &
1648 : "is an upper bound for the needed one.", &
1649 : usage="EXP_ACCURACY 1.0E-6", &
1650 10643 : default_r_val=1.0E-9_dp)
1651 10643 : CALL section_add_keyword(section, keyword)
1652 10643 : CALL keyword_release(keyword)
1653 :
1654 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
1655 : description="Which propagator should be used for the orbitals", &
1656 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1657 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
1658 : enum_i_vals=[do_etrs, do_cn, do_em], &
1659 : enum_desc=s2a("enforced time reversible symmetry", &
1660 : "Crank Nicholson propagator", &
1661 10643 : "Exponential midpoint propagator"))
1662 10643 : CALL section_add_keyword(section, keyword)
1663 10643 : CALL keyword_release(keyword)
1664 :
1665 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
1666 : description="Controls the initial WFN used for propagation. "// &
1667 : "Note that some energy contributions may not be "// &
1668 : "initialized in the restart cases, for instance "// &
1669 : "electronic entropy energy in the case of smearing.", &
1670 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1671 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1672 : enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1673 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
1674 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1675 : " if electronic constraints or restraints are used in the previous calculation, "// &
1676 : "since these do not work in the rtp scheme.", &
1677 10643 : "use the wavefunction of a real time propagation/ehrenfest run"))
1678 10643 : CALL section_add_keyword(section, keyword)
1679 10643 : CALL keyword_release(keyword)
1680 :
1681 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
1682 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1683 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1684 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1685 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1686 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1687 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
1688 : usage="APPLY_WFN_MIX_INIT_RESTART", &
1689 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1690 10643 : CALL section_add_keyword(section, keyword)
1691 10643 : CALL keyword_release(keyword)
1692 :
1693 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
1694 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1695 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1696 : usage="APPLY_DELTA_PULSE", &
1697 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1698 10643 : CALL section_add_keyword(section, keyword)
1699 10643 : CALL keyword_release(keyword)
1700 :
1701 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
1702 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1703 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1704 : usage="APPLY_DELTA_PULSE_MAG", &
1705 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1706 10643 : CALL section_add_keyword(section, keyword)
1707 10643 : CALL keyword_release(keyword)
1708 :
1709 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
1710 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1711 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1712 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1713 : usage="VELOCITY_GAUGE T", &
1714 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1715 10643 : CALL section_add_keyword(section, keyword)
1716 10643 : CALL keyword_release(keyword)
1717 :
1718 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
1719 : description="Define gauge origin for magnetic perturbation", &
1720 : usage="GAUGE_ORIG COM", &
1721 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1722 : enum_desc=s2a("Use Center of Mass", &
1723 : "Use Center of Atomic Charges", &
1724 : "Use User Defined Point (Keyword:REF_POINT)", &
1725 : "Use Origin of Coordinate System"), &
1726 : enum_i_vals=[use_mom_ref_com, &
1727 : use_mom_ref_coac, &
1728 : use_mom_ref_user, &
1729 : use_mom_ref_zero], &
1730 10643 : default_i_val=use_mom_ref_com)
1731 10643 : CALL section_add_keyword(section, keyword)
1732 10643 : CALL keyword_release(keyword)
1733 :
1734 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
1735 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1736 : usage="GAUGE_ORIG_MANUAL x y z", &
1737 : repeats=.FALSE., &
1738 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1739 : type_of_var=real_t, &
1740 10643 : unit_str='bohr')
1741 10643 : CALL section_add_keyword(section, keyword)
1742 10643 : CALL keyword_release(keyword)
1743 :
1744 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
1745 : description="apply gauge transformed non-local potential term"// &
1746 : " only affects VELOCITY_GAUGE=.TRUE.", &
1747 : usage="VG_COM_NL T", &
1748 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1749 10643 : CALL section_add_keyword(section, keyword)
1750 10643 : CALL keyword_release(keyword)
1751 :
1752 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
1753 : description="Include non-local commutator for periodic delta pulse."// &
1754 : " only affects PERIODIC=.TRUE.", &
1755 : usage="COM_NL", &
1756 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1757 10643 : CALL section_add_keyword(section, keyword)
1758 10643 : CALL keyword_release(keyword)
1759 :
1760 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
1761 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1762 : " This corresponds to a 1st order perturbation in the length gauge."// &
1763 : " Note that this is NOT compatible with a periodic calculation!"// &
1764 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1765 : usage="LEN_REP T", &
1766 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1767 10643 : CALL section_add_keyword(section, keyword)
1768 10643 : CALL keyword_release(keyword)
1769 :
1770 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1771 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1772 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1773 : " the initial wfn with the velocity operator as perturbation."// &
1774 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1775 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1776 : " and not for restarts (RT_RESTART).", &
1777 : usage="PERIODIC", &
1778 10643 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1779 10643 : CALL section_add_keyword(section, keyword)
1780 10643 : CALL keyword_release(keyword)
1781 :
1782 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZE", &
1783 : description="Localise the Molecular orbitals each n steps "// &
1784 : "real-time propagated TDDFT, 0 means never localise", &
1785 10643 : usage="LOCALIZE", default_i_val=0)
1786 10643 : CALL section_add_keyword(section, keyword)
1787 10643 : CALL keyword_release(keyword)
1788 :
1789 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
1790 : description="Direction of the applied electric field. The k vector is given as"// &
1791 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1792 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1793 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1794 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1795 10643 : type_of_var=integer_t)
1796 10643 : CALL section_add_keyword(section, keyword)
1797 10643 : CALL keyword_release(keyword)
1798 :
1799 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
1800 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1801 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1802 : " applied electric field in atomic units.", &
1803 10643 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1804 10643 : CALL section_add_keyword(section, keyword)
1805 10643 : CALL keyword_release(keyword)
1806 :
1807 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
1808 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1809 : " of the integrals, balanced with respect to the in core steps.", &
1810 : usage="HFX_BALANCE_IN_CORE", &
1811 10643 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1812 10643 : CALL section_add_keyword(section, keyword)
1813 10643 : CALL keyword_release(keyword)
1814 :
1815 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
1816 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
1817 : " step in density propagation", &
1818 10643 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1819 10643 : CALL section_add_keyword(section, keyword)
1820 10643 : CALL keyword_release(keyword)
1821 :
1822 : CALL keyword_create( &
1823 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
1824 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1825 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1826 : " reduced for these calculations.", &
1827 10643 : usage="ACCURACY_REFINEMENT", default_i_val=100)
1828 10643 : CALL section_add_keyword(section, keyword)
1829 10643 : CALL keyword_release(keyword)
1830 :
1831 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
1832 : description="Threshold after which McWeeny is terminated", &
1833 : usage="MCWEENY_EPS 0.00001", &
1834 10643 : default_r_val=0.0_dp)
1835 10643 : CALL section_add_keyword(section, keyword)
1836 10643 : CALL keyword_release(keyword)
1837 :
1838 10643 : NULLIFY (print_section)
1839 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
1840 : description="Section of possible print options for an RTP runs", &
1841 10643 : repeats=.FALSE.)
1842 :
1843 10643 : NULLIFY (print_key)
1844 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1845 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
1846 10643 : print_level=low_print_level, filename="__STD_OUT__")
1847 10643 : CALL section_add_subsection(print_section, print_key)
1848 10643 : CALL section_release(print_key)
1849 :
1850 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1851 : description="Controls the dumping of the MO restart file during rtp. "// &
1852 : "By default keeps a short history of three restarts. "// &
1853 : "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1854 : "density matrix.", &
1855 : print_level=low_print_level, common_iter_levels=3, &
1856 : each_iter_names=s2a("MD"), each_iter_values=[20], &
1857 10643 : add_last=add_last_numeric, filename="RESTART")
1858 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1859 : description="Specifies the maximum number of backup copies.", &
1860 : usage="BACKUP_COPIES {int}", &
1861 10643 : default_i_val=1)
1862 10643 : CALL section_add_keyword(print_key, keyword)
1863 10643 : CALL keyword_release(keyword)
1864 10643 : CALL section_add_subsection(print_section, print_key)
1865 10643 : CALL section_release(print_key)
1866 :
1867 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
1868 : description="Dumps unique MO restart files during the run keeping all of them. "// &
1869 : "In density propagation it dumps the density matrix instead", &
1870 : print_level=low_print_level, common_iter_levels=0, &
1871 : each_iter_names=s2a("MD"), &
1872 : each_iter_values=[500], &
1873 10643 : filename="RESTART")
1874 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1875 : description="Specifies the maximum number of backup copies.", &
1876 : usage="BACKUP_COPIES {int}", &
1877 10643 : default_i_val=1)
1878 10643 : CALL section_add_keyword(print_key, keyword)
1879 10643 : CALL keyword_release(keyword)
1880 10643 : CALL section_add_subsection(print_section, print_key)
1881 10643 : CALL section_release(print_key)
1882 :
1883 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
1884 : description="Print the time-dependent field applied during an EMD simulation in "// &
1885 : "atomic unit.", &
1886 : print_level=high_print_level, common_iter_levels=1, &
1887 : each_iter_names=s2a("MD"), &
1888 : each_iter_values=[1], &
1889 10643 : filename="FIELD")
1890 10643 : CALL section_add_subsection(print_section, print_key)
1891 10643 : CALL section_release(print_key)
1892 :
1893 10643 : CALL create_projection_rtp_section(print_key)
1894 10643 : CALL section_add_subsection(print_section, print_key)
1895 10643 : CALL section_release(print_key)
1896 :
1897 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_INT", &
1898 : description="Print the integral of the current density (only if the"// &
1899 : " imaginary part of the density is NOT zero.", &
1900 : print_level=high_print_level, common_iter_levels=1, &
1901 : each_iter_names=s2a("MD"), &
1902 : each_iter_values=[1], &
1903 10643 : filename="rtp_j_int")
1904 10643 : CALL section_add_subsection(print_section, print_key)
1905 10643 : CALL section_release(print_key)
1906 :
1907 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
1908 : description="Print the current during an EMD simulation to cube files.", &
1909 : print_level=high_print_level, common_iter_levels=0, &
1910 : each_iter_names=s2a("MD"), &
1911 : each_iter_values=[20], &
1912 10643 : filename="current")
1913 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1914 : description="Specifies the maximum number of backup copies.", &
1915 : usage="BACKUP_COPIES {int}", &
1916 10643 : default_i_val=1)
1917 10643 : CALL section_add_keyword(print_key, keyword)
1918 10643 : CALL keyword_release(keyword)
1919 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1920 : description="The stride (X,Y,Z) used to write the cube file "// &
1921 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1922 : " 1 number valid for all components.", &
1923 10643 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1924 10643 : CALL section_add_keyword(print_key, keyword)
1925 10643 : CALL keyword_release(keyword)
1926 :
1927 10643 : CALL section_add_subsection(print_section, print_key)
1928 10643 : CALL section_release(print_key)
1929 :
1930 : ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1931 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DENSITY_MATRIX", &
1932 : description="Prints the density matrix at iterations in clear text to a file", &
1933 : print_level=high_print_level, common_iter_levels=0, &
1934 : each_iter_names=s2a("MD"), &
1935 : each_iter_values=[1], &
1936 10643 : filename="rho")
1937 10643 : CALL section_add_subsection(print_section, print_key)
1938 10643 : CALL section_release(print_key)
1939 : ! Marek : Moments ASCII print
1940 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS", &
1941 : description="Prints the time-dependent electronic moments at "// &
1942 : "iterations in clear text to a file.", &
1943 : print_level=high_print_level, common_iter_levels=1, &
1944 : each_iter_names=s2a("MD"), &
1945 : each_iter_values=[1], &
1946 10643 : filename="__STD_OUT__")
1947 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1948 : variants=s2a("REF"), &
1949 : description="Define the reference point for the calculation of the electrostatic moment.", &
1950 : usage="REFERENCE COM", &
1951 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1952 : enum_desc=s2a("Use Center of Mass", &
1953 : "Use Center of Atomic Charges", &
1954 : "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1955 : "Use Origin of Coordinate System"), &
1956 : enum_i_vals=[use_mom_ref_com, &
1957 : use_mom_ref_coac, &
1958 : use_mom_ref_user, &
1959 : use_mom_ref_zero], &
1960 10643 : default_i_val=use_mom_ref_coac)
1961 10643 : CALL section_add_keyword(print_key, keyword)
1962 10643 : CALL keyword_release(keyword)
1963 :
1964 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1965 : variants=s2a("REF_POINT"), &
1966 : description="Fixed reference point for the calculations of the electrostatic moment.", &
1967 : usage="REFERENCE_POINT x y z", &
1968 : repeats=.FALSE., &
1969 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1970 : type_of_var=real_t, &
1971 10643 : unit_str='angstrom')
1972 10643 : CALL section_add_keyword(print_key, keyword)
1973 10643 : CALL keyword_release(keyword)
1974 10643 : CALL section_add_subsection(print_section, print_key)
1975 10643 : CALL section_release(print_key)
1976 : ! Marek : Fourier transform of MOMENTS ASCII print
1977 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS_FT", &
1978 : description="Prints the calculated Fourier transform of "// &
1979 : "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1980 : "can be supplied with starting time.", &
1981 : print_level=medium_print_level, common_iter_levels=0, &
1982 : each_iter_names=s2a("MD"), &
1983 : each_iter_values=[1], &
1984 10643 : filename="MOMENTS_FT")
1985 10643 : CALL section_add_subsection(print_section, print_key)
1986 10643 : CALL section_release(print_key)
1987 : ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1988 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLARIZABILITY", &
1989 : description="Prints the chosen element of the energy dependent polarizability tensor "// &
1990 : "to a specified file. The tensor is calculated as ratio of "// &
1991 : "Fourier transform of the dipole "// &
1992 : "moment trace and Fourier transform of the applied field "// &
1993 : "(for delta kick, constant real field is applied.", &
1994 : print_level=medium_print_level, common_iter_levels=0, &
1995 : each_iter_names=s2a("MD"), &
1996 : each_iter_values=[1], &
1997 10643 : filename="POLARIZABILITY")
1998 : CALL keyword_create(keyword, __LOCATION__, "ELEMENT", &
1999 : description="Specifies the element of polarizability which is to be printed out "// &
2000 : "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
2001 : "the optimal values - for applied electric field (both delta pulse and RT field) "// &
2002 : "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
2003 10643 : type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.)
2004 10643 : CALL section_add_keyword(print_key, keyword)
2005 10643 : CALL keyword_release(keyword)
2006 10643 : CALL section_add_subsection(print_section, print_key)
2007 10643 : CALL section_release(print_key)
2008 : ! Liouvillian eigenvalue diagnostic (linearized RT-BSE, TDA only)
2009 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LIOUVILLIAN_EIG", &
2010 : description="Prints the eigenvalues of the linearized RT-BSE "// &
2011 : "Liouvillian on the OV subspace, computed once at job init from a "// &
2012 : "matrix-free probe of the kernel (no time propagation). In TDA this "// &
2013 : "equals the Casida-A eigenvalue problem and gives a broadening-free, "// &
2014 : "finite-time-free correctness check against bse_full.F. "// &
2015 : "Activated by RTBSE%DIAGNOSE_LIOUVILLIAN_EIG. Output lists "// &
2016 : "eigenvalues in atomic units and eV.", &
2017 : print_level=medium_print_level, common_iter_levels=0, &
2018 : each_iter_names=s2a("MD"), &
2019 : each_iter_values=[1], &
2020 10643 : filename="LIOUVILLIAN_EIG")
2021 10643 : CALL section_add_subsection(print_section, print_key)
2022 10643 : CALL section_release(print_key)
2023 :
2024 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
2025 : description="Print the energy constituents (relevant to RTP) which make up "// &
2026 : "the Total Energy", &
2027 : print_level=high_print_level, common_iter_levels=1, &
2028 : each_iter_names=s2a("MD"), &
2029 : each_iter_values=[1], &
2030 10643 : filename="rtp")
2031 10643 : CALL section_add_subsection(print_section, print_key)
2032 10643 : CALL section_release(print_key)
2033 :
2034 10643 : CALL section_add_subsection(section, print_section)
2035 10643 : CALL section_release(print_section)
2036 :
2037 : ! RTBSE subsection
2038 10643 : NULLIFY (subsection)
2039 10643 : CALL create_rtbse_section(subsection)
2040 10643 : CALL section_add_subsection(section, subsection)
2041 10643 : CALL section_release(subsection)
2042 : ! FT subsection
2043 10643 : CALL create_ft_section(subsection)
2044 10643 : CALL section_add_subsection(section, subsection)
2045 10643 : CALL section_release(subsection)
2046 :
2047 10643 : END SUBROUTINE create_rtp_section
2048 : ! **************************************************************************************************
2049 : !> \brief Creates the subsection for specialized options of RTBSE code
2050 : !> \param section The created RTBSE section
2051 : !> \author Stepan Marek
2052 : ! **************************************************************************************************
2053 10643 : SUBROUTINE create_rtbse_section(section)
2054 : TYPE(section_type), POINTER :: section
2055 :
2056 : TYPE(keyword_type), POINTER :: keyword
2057 :
2058 10643 : NULLIFY (keyword)
2059 10643 : CPASSERT(.NOT. ASSOCIATED(section))
2060 :
2061 : CALL section_create(section, __LOCATION__, name="RTBSE", &
2062 : description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
2063 : "Note that running RTBSE requires previous low-scaling "// &
2064 : "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
2065 : "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
2066 : "deallocation errors. More details (including description of output files) is available in "// &
2067 : "the [methods](../../../../methods/properties/optical/rtbse) section of the documentation.", &
2068 21286 : repeats=.FALSE., citations=[Marek2025])
2069 :
2070 : ! Marek : Controlling flow to RTBSE
2071 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2072 : description="Which method is used for the time propagation of electronic structure. "// &
2073 : "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2074 : "Green's function instead of density matrix/molecular orbitals.", &
2075 : usage="&RTBSE TDDFT", &
2076 : default_i_val=rtp_method_tddft, &
2077 : lone_keyword_i_val=rtp_method_bse, &
2078 : enum_c_vals=s2a("TDDFT", "RTBSE"), &
2079 : enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2080 : enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2081 10643 : "Use RT-BSE for Green's function propagation"))
2082 10643 : CALL section_add_keyword(section, keyword)
2083 10643 : CALL keyword_release(keyword)
2084 :
2085 : ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2086 : CALL keyword_create(keyword, __LOCATION__, name="RTBSE_HAMILTONIAN", &
2087 : description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2088 : " in the Green's propagator.", &
2089 : usage="RTBSE_HAMILTONIAN G0W0", &
2090 : default_i_val=rtp_bse_ham_g0w0, &
2091 : enum_c_vals=s2a("KS", "G0W0"), &
2092 : enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], &
2093 : enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
2094 10643 : "Use G0W0 Hamiltonian for Green's function propagation"))
2095 10643 : CALL section_add_keyword(section, keyword)
2096 10643 : CALL keyword_release(keyword)
2097 :
2098 : ! Switch for linearized rtbse propagation
2099 : CALL keyword_create(keyword, __LOCATION__, name="LINEARIZED_BSE_PROPAGATION", &
2100 : variants=s2a("LRRTBSE"), &
2101 : description="Linearizes the BSE propagation", &
2102 : usage="LINEARIZED_BSE_PROPAGATION .T.", &
2103 : default_l_val=.FALSE., &
2104 10643 : lone_keyword_l_val=.TRUE.)
2105 10643 : CALL section_add_keyword(section, keyword)
2106 10643 : CALL keyword_release(keyword)
2107 :
2108 : ! Energy cutoff (occupied) for active MO window in linearized RT-BSE
2109 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_OCC", &
2110 : description="Energy cutoff (relative to HOMO) defining the lowest "// &
2111 : "occupied molecular orbital included in the active MO window of the "// &
2112 : "linearized RT-BSE propagation. Only used when "// &
2113 : "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2114 : "occupied truncation.", &
2115 : usage="ENERGY_CUTOFF_OCC 5.0", &
2116 : unit_str="eV", &
2117 10643 : default_r_val=-1.0_dp/evolt)
2118 10643 : CALL section_add_keyword(section, keyword)
2119 10643 : CALL keyword_release(keyword)
2120 :
2121 : ! Energy cutoff (empty) for active MO window in linearized RT-BSE
2122 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_EMPTY", &
2123 : description="Energy cutoff (relative to LUMO) defining the highest "// &
2124 : "virtual molecular orbital included in the active MO window of the "// &
2125 : "linearized RT-BSE propagation. Only used when "// &
2126 : "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2127 : "virtual truncation.", &
2128 : usage="ENERGY_CUTOFF_EMPTY 5.0", &
2129 : unit_str="eV", &
2130 10643 : default_r_val=-1.0_dp/evolt)
2131 10643 : CALL section_add_keyword(section, keyword)
2132 10643 : CALL keyword_release(keyword)
2133 :
2134 : CALL keyword_create(keyword, __LOCATION__, name="ENFORCE_MAX_DT", &
2135 : description="For linearized RT-BSE, recompute TIMESTEP and STEPS so the same total "// &
2136 : "propagation time is covered with the largest timestep that does not exceed the "// &
2137 : "estimated RK4 stability limit.", &
2138 : usage="ENFORCE_MAX_DT", &
2139 : default_l_val=.FALSE., &
2140 10643 : lone_keyword_l_val=.TRUE.)
2141 10643 : CALL section_add_keyword(section, keyword)
2142 10643 : CALL keyword_release(keyword)
2143 :
2144 : ! Tamm-Dancoff approximation for the linearized RT-BSE kernel
2145 : CALL keyword_create(keyword, __LOCATION__, name="TDA", &
2146 : description="Apply the Tamm-Dancoff approximation to the linearized RT-BSE kernel: "// &
2147 : "the Hartree and screened-exchange contributions are restricted so that the OV and VO "// &
2148 : "blocks of the density response remain decoupled (i.e. only A-block coupling is kept, "// &
2149 : "B-block coupling is dropped). Only effective when "// &
2150 : "LINEARIZED_BSE_PROPAGATION=.TRUE..", &
2151 : usage="TDA", &
2152 : default_l_val=.FALSE., &
2153 10643 : lone_keyword_l_val=.TRUE.)
2154 10643 : CALL section_add_keyword(section, keyword)
2155 10643 : CALL keyword_release(keyword)
2156 :
2157 : ! First-peak shift for the TDA path
2158 : CALL keyword_create(keyword, __LOCATION__, name="TDA_SHIFT_TO_FIRST_PEAK", &
2159 : description="For the linearized RT-BSE TDA path, shift the active-MO single-particle "// &
2160 : "diagonals by +Omega_0/2 (occupied) and -Omega_0/2 (virtual) with "// &
2161 : "Omega_0 = eps_min_ai, so the lowest active OV mode oscillates at zero frequency "// &
2162 : "in the rotating frame (RK4-exact for peak 1). omega_max becomes the full active "// &
2163 : "OV width Delta = eps_max_ai - eps_min_ai. The rotation is undone at I/O so "// &
2164 : "observables remain in the lab frame. Only effective when TDA=.TRUE.. "// &
2165 : "Use with caution, additional convergence checks w.r.t. dt needed.", &
2166 : usage="TDA_SHIFT_TO_FIRST_PEAK", &
2167 : default_l_val=.FALSE., &
2168 10643 : lone_keyword_l_val=.TRUE.)
2169 10643 : CALL section_add_keyword(section, keyword)
2170 10643 : CALL keyword_release(keyword)
2171 :
2172 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_DISABLE_HARTREE", &
2173 : description="Debug option for linearized RT-BSE: disables the Hartree kernel in both "// &
2174 : "the static reference initialization and the propagation. The Coulomb RI setup is "// &
2175 : "still built so the run stays internally consistent.", &
2176 : usage="DEBUG_DISABLE_HARTREE", &
2177 : default_l_val=.FALSE., &
2178 10643 : lone_keyword_l_val=.TRUE.)
2179 10643 : CALL section_add_keyword(section, keyword)
2180 10643 : CALL keyword_release(keyword)
2181 :
2182 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL_RI", &
2183 : description="Select the RI framework used to evaluate the linearized RT-BSE "// &
2184 : "Hartree and screened-exchange kernels (propagation and reference). "// &
2185 : "DEFAULT infers from the GW flavor: RI-RS if the GW_RI_RS section was active, "// &
2186 : "AO-RI otherwise. RS/AO force that framework regardless of how GW was run. The "// &
2187 : "RI-RS grid (mat_phi_mu_l, mat_Z_lP) and the V_grid/W0_grid kernels are built on "// &
2188 : "demand. RI-RS is implemented for linearized RT-BSE only; for full RT-BSE an "// &
2189 : "explicit RS is overridden to AO with a warning.", &
2190 : usage="KERNEL_RI RS", &
2191 : enum_c_vals=s2a("DEFAULT", "RS", "AO"), &
2192 : enum_i_vals=[rtp_bse_kernel_ri_default, rtp_bse_kernel_ri_rs, rtp_bse_kernel_ri_ao], &
2193 : enum_desc=s2a("Infer from the GW flavor (GW_RI_RS active -> RS, else AO).", &
2194 : "Real-space RI grid kernels (linearized RT-BSE only).", &
2195 : "AO-RI kernels."), &
2196 10643 : default_i_val=rtp_bse_kernel_ri_default, n_var=1)
2197 10643 : CALL section_add_keyword(section, keyword)
2198 10643 : CALL keyword_release(keyword)
2199 :
2200 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_DISABLE_SEX", &
2201 : description="Debug option for linearized RT-BSE: disables the screened-exchange kernel "// &
2202 : "in both the static reference initialization and the propagation.", &
2203 : usage="DEBUG_DISABLE_SEX", &
2204 : default_l_val=.FALSE., &
2205 10643 : lone_keyword_l_val=.TRUE.)
2206 10643 : CALL section_add_keyword(section, keyword)
2207 10643 : CALL keyword_release(keyword)
2208 :
2209 : ! Liouvillian eigenvalue diagnostic (matrix-free probe at init; TDA + ABBA)
2210 : CALL keyword_create(keyword, __LOCATION__, name="DIAGNOSE_LIOUVILLIAN_EIG", &
2211 : description="Diagnostic for linearized RT-BSE: at job initialization, build the "// &
2212 : "Liouvillian on the OV subspace by probing the kernel routine with canonical OV basis "// &
2213 : "vectors, then diagonalize. In TDA this equals the Casida-A eigenvalue problem, giving a "// &
2214 : "broadening-free, finite-time-free correctness check against bse_full.F. "// &
2215 : "In ABBA it builds and diagonalizes the full coupled (A, B) Liouvillian via the "// &
2216 : "Furche reduction. "// &
2217 : "Output is controlled by the LIOUVILLIAN_EIG print key in the parent "// &
2218 : "&REAL_TIME_PROPAGATION%&PRINT section.", &
2219 : usage="DIAGNOSE_LIOUVILLIAN_EIG", &
2220 : default_l_val=.FALSE., &
2221 10643 : lone_keyword_l_val=.TRUE.)
2222 10643 : CALL section_add_keyword(section, keyword)
2223 10643 : CALL keyword_release(keyword)
2224 :
2225 10643 : END SUBROUTINE create_rtbse_section
2226 : ! **************************************************************************************************
2227 : !> \brief Creates the subsection for Fourier transform options applicable to RTP output
2228 : !> \param ft_section The created FT section
2229 : !> \date 11.2025
2230 : !> \author Stepan Marek
2231 : ! **************************************************************************************************
2232 10643 : SUBROUTINE create_ft_section(ft_section)
2233 : TYPE(section_type), POINTER :: ft_section
2234 :
2235 : TYPE(keyword_type), POINTER :: keyword
2236 : TYPE(section_type), POINTER :: subsection
2237 :
2238 10643 : CPASSERT(.NOT. ASSOCIATED(ft_section))
2239 :
2240 : ! Create the section itself
2241 : CALL section_create(ft_section, __LOCATION__, &
2242 : name="FT", &
2243 : description="Define parameters for Fourier transforms used in RTP outputs.", &
2244 10643 : repeats=.FALSE.)
2245 :
2246 : ! Start time keyword
2247 10643 : NULLIFY (keyword)
2248 : CALL keyword_create(keyword, __LOCATION__, "START_TIME", &
2249 : description="The starting time from which damping is applied and from which on the trace is "// &
2250 : "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2251 : "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2252 : "one can specify the center of the pulse as the starting point.", &
2253 : type_of_var=real_t, &
2254 : unit_str="fs", &
2255 10643 : default_r_val=0.0_dp)
2256 10643 : CALL section_add_keyword(ft_section, keyword)
2257 10643 : CALL keyword_release(keyword)
2258 :
2259 : ! Damping keyword
2260 : CALL keyword_create(keyword, __LOCATION__, "DAMPING", &
2261 : description="Numerical Fourier transform (required for calculation of "// &
2262 : "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2263 : "when the final time trace values are far away from zero. "// &
2264 : "This keyword controls the exponential damping added to the Fourier transform "// &
2265 : "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2266 : "For negative values (the default), calculates the damping at the run time so that the last point "// &
2267 : "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2268 : "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2269 : "the damping is not applied.", &
2270 : type_of_var=real_t, &
2271 : unit_str="fs", &
2272 10643 : default_r_val=-1.0_dp/femtoseconds)
2273 10643 : CALL section_add_keyword(ft_section, keyword)
2274 10643 : CALL keyword_release(keyword)
2275 :
2276 : ! Create the Padé subsection
2277 10643 : NULLIFY (subsection)
2278 : CALL section_create(subsection, __LOCATION__, name="PADE", &
2279 : description="Defines the parameters for the Padé interpolation of the "// &
2280 : "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2281 10643 : repeats=.FALSE.)
2282 :
2283 : ! Explicit presence of the section turns on the Padé interpolation
2284 : CALL keyword_create(keyword, __LOCATION__, "_SECTION_PARAMETERS_", &
2285 : description="Turns on the Padé interpolation", &
2286 : type_of_var=logical_t, &
2287 : default_l_val=.FALSE., &
2288 10643 : lone_keyword_l_val=.TRUE.)
2289 10643 : CALL section_add_keyword(subsection, keyword)
2290 10643 : CALL keyword_release(keyword)
2291 :
2292 : ! Minimum interpolated energy
2293 : CALL keyword_create(keyword, __LOCATION__, "E_MIN", &
2294 : description="The minimum energy of the Padé interpolation output.", &
2295 : type_of_var=real_t, &
2296 : unit_str="eV", &
2297 10643 : default_r_val=0.0_dp)
2298 10643 : CALL section_add_keyword(subsection, keyword)
2299 10643 : CALL keyword_release(keyword)
2300 :
2301 : ! Maximum interpolated energy
2302 : CALL keyword_create(keyword, __LOCATION__, "E_MAX", &
2303 : description="The maximum energy of the Padé interpolation output.", &
2304 : type_of_var=real_t, &
2305 : unit_str="eV", &
2306 10643 : default_r_val=100.0_dp)
2307 10643 : CALL section_add_keyword(subsection, keyword)
2308 10643 : CALL keyword_release(keyword)
2309 :
2310 : ! Energy resolution
2311 : CALL keyword_create(keyword, __LOCATION__, "E_STEP", &
2312 : description="The energy resolution of the Padé interpolation output.", &
2313 : type_of_var=real_t, &
2314 : unit_str="eV", &
2315 10643 : default_r_val=0.02_dp/evolt)
2316 10643 : CALL section_add_keyword(subsection, keyword)
2317 10643 : CALL keyword_release(keyword)
2318 :
2319 : ! Minimum fitting energy
2320 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MIN", &
2321 : description="The lower boundary in energy for the points "// &
2322 : "used in the fitting of Padé parameters. If negative, uses "// &
2323 : "value of E_MIN (default).", &
2324 : type_of_var=real_t, &
2325 : unit_str="eV", &
2326 10643 : default_r_val=-1.0_dp)
2327 10643 : CALL section_add_keyword(subsection, keyword)
2328 10643 : CALL keyword_release(keyword)
2329 :
2330 : ! Maximum fitting energy
2331 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MAX", &
2332 : description="The upper boundary in energy for the points "// &
2333 : "used in the fitting of Padé parameters. If negative, uses "// &
2334 : "the value of E_MAX (default).", &
2335 : type_of_var=real_t, &
2336 : unit_str="eV", &
2337 10643 : default_r_val=-1.0_dp)
2338 10643 : CALL section_add_keyword(subsection, keyword)
2339 10643 : CALL keyword_release(keyword)
2340 :
2341 : ! Add the Padé subsection
2342 10643 : CALL section_add_subsection(ft_section, subsection)
2343 10643 : CALL section_release(subsection)
2344 10643 : END SUBROUTINE create_ft_section
2345 :
2346 : ! **************************************************************************************************
2347 : !> \brief Create CP2K input section for the SCCS model
2348 : !> \param section ...
2349 : !> \par History:
2350 : !> - Creation (10.10.2013,MK)
2351 : !> \author Matthias Krack (MK)
2352 : !> \version 1.0
2353 : ! **************************************************************************************************
2354 10643 : SUBROUTINE create_sccs_section(section)
2355 :
2356 : TYPE(section_type), POINTER :: section
2357 :
2358 : TYPE(keyword_type), POINTER :: keyword
2359 : TYPE(section_type), POINTER :: subsection
2360 :
2361 10643 : CPASSERT(.NOT. ASSOCIATED(section))
2362 :
2363 : CALL section_create(section, __LOCATION__, &
2364 : name="SCCS", &
2365 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2366 : citations=[Fattebert2002, Andreussi2012, Yin2017], &
2367 : n_keywords=8, &
2368 : n_subsections=3, &
2369 42572 : repeats=.FALSE.)
2370 :
2371 10643 : NULLIFY (keyword)
2372 :
2373 : CALL keyword_create(keyword, __LOCATION__, &
2374 : name="_SECTION_PARAMETERS_", &
2375 : description="Controls the activation of the SCCS section", &
2376 : usage="&SCCS ON", &
2377 : default_l_val=.FALSE., &
2378 10643 : lone_keyword_l_val=.TRUE.)
2379 10643 : CALL section_add_keyword(section, keyword)
2380 10643 : CALL keyword_release(keyword)
2381 :
2382 : CALL keyword_create(keyword, __LOCATION__, &
2383 : name="ALPHA", &
2384 : description="Solvent specific tunable parameter for the calculation of "// &
2385 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
2386 : "where $S$ is the (quantum) surface of the cavity", &
2387 : repeats=.FALSE., &
2388 : n_var=1, &
2389 : type_of_var=real_t, &
2390 : default_r_val=0.0_dp, &
2391 10643 : unit_str="mN/m")
2392 10643 : CALL section_add_keyword(section, keyword)
2393 10643 : CALL keyword_release(keyword)
2394 :
2395 : CALL keyword_create(keyword, __LOCATION__, &
2396 : name="BETA", &
2397 : description="Solvent specific tunable parameter for the calculation of "// &
2398 : "the dispersion term $G^\text{dis} = \beta V$ "// &
2399 : "where $V$ is the (quantum) volume of the cavity", &
2400 : repeats=.FALSE., &
2401 : n_var=1, &
2402 : type_of_var=real_t, &
2403 : default_r_val=0.0_dp, &
2404 10643 : unit_str="GPa")
2405 10643 : CALL section_add_keyword(section, keyword)
2406 10643 : CALL keyword_release(keyword)
2407 :
2408 : CALL keyword_create(keyword, __LOCATION__, &
2409 : name="DELTA_RHO", &
2410 : description="Numerical increment for the calculation of the (quantum) "// &
2411 : "surface of the solute cavity", &
2412 : repeats=.FALSE., &
2413 : n_var=1, &
2414 : type_of_var=real_t, &
2415 10643 : default_r_val=2.0E-5_dp)
2416 10643 : CALL section_add_keyword(section, keyword)
2417 10643 : CALL keyword_release(keyword)
2418 :
2419 : CALL keyword_create(keyword, __LOCATION__, &
2420 : name="DERIVATIVE_METHOD", &
2421 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
2422 : usage="DERIVATIVE_METHOD cd5", &
2423 : repeats=.FALSE., &
2424 : n_var=1, &
2425 : default_i_val=sccs_derivative_fft, &
2426 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2427 : enum_i_vals=[sccs_derivative_fft, &
2428 : sccs_derivative_cd3, &
2429 : sccs_derivative_cd5, &
2430 : sccs_derivative_cd7], &
2431 : enum_desc=s2a("Fast Fourier transformation", &
2432 : "3-point stencil central differences", &
2433 : "5-point stencil central differences", &
2434 10643 : "7-point stencil central differences"))
2435 10643 : CALL section_add_keyword(section, keyword)
2436 10643 : CALL keyword_release(keyword)
2437 :
2438 : CALL keyword_create(keyword, __LOCATION__, &
2439 : name="RELATIVE_PERMITTIVITY", &
2440 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2441 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2442 : repeats=.FALSE., &
2443 : n_var=1, &
2444 : type_of_var=real_t, &
2445 : default_r_val=80.0_dp, &
2446 10643 : usage="RELATIVE_PERMITTIVITY 78.36")
2447 10643 : CALL section_add_keyword(section, keyword)
2448 10643 : CALL keyword_release(keyword)
2449 :
2450 : CALL keyword_create(keyword, __LOCATION__, &
2451 : name="EPS_SCCS", &
2452 : variants=s2a("EPS_ITER", "TAU_POL"), &
2453 : description="Tolerance for the convergence of the polarisation density, "// &
2454 : "i.e. requested accuracy for the SCCS iteration cycle", &
2455 : repeats=.FALSE., &
2456 : n_var=1, &
2457 : type_of_var=real_t, &
2458 : default_r_val=1.0E-6_dp, &
2459 10643 : usage="EPS_ITER 1.0E-7")
2460 10643 : CALL section_add_keyword(section, keyword)
2461 10643 : CALL keyword_release(keyword)
2462 :
2463 : CALL keyword_create(keyword, __LOCATION__, &
2464 : name="EPS_SCF", &
2465 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2466 : "is converged to this threshold value", &
2467 : repeats=.FALSE., &
2468 : n_var=1, &
2469 : type_of_var=real_t, &
2470 : default_r_val=0.5_dp, &
2471 10643 : usage="EPS_SCF 1.0E-2")
2472 10643 : CALL section_add_keyword(section, keyword)
2473 10643 : CALL keyword_release(keyword)
2474 :
2475 : CALL keyword_create(keyword, __LOCATION__, &
2476 : name="GAMMA", &
2477 : variants=s2a("SURFACE_TENSION"), &
2478 : description="Surface tension of the solvent used for the calculation of "// &
2479 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
2480 : "where $S$ is the (quantum) surface of the cavity", &
2481 : repeats=.FALSE., &
2482 : n_var=1, &
2483 : type_of_var=real_t, &
2484 : default_r_val=0.0_dp, &
2485 10643 : unit_str="mN/m")
2486 10643 : CALL section_add_keyword(section, keyword)
2487 10643 : CALL keyword_release(keyword)
2488 :
2489 : CALL keyword_create(keyword, __LOCATION__, &
2490 : name="MAX_ITER", &
2491 : description="Maximum number of SCCS iteration steps performed to converge "// &
2492 : "within the given tolerance", &
2493 : repeats=.FALSE., &
2494 : n_var=1, &
2495 : type_of_var=integer_t, &
2496 : default_i_val=100, &
2497 10643 : usage="MAX_ITER 50")
2498 10643 : CALL section_add_keyword(section, keyword)
2499 10643 : CALL keyword_release(keyword)
2500 :
2501 : CALL keyword_create(keyword, __LOCATION__, &
2502 : name="METHOD", &
2503 : description="Method used for the smoothing of the dielectric function", &
2504 : usage="METHOD Fattebert-Gygi", &
2505 : default_i_val=sccs_andreussi, &
2506 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI", "SAA_ANDREUSSI"), &
2507 : enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi, sccs_saa_andreussi], &
2508 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2509 : "Smoothing function proposed by Fattebert and Gygi", &
2510 10643 : "Smoothing function of the solvent aware algorithm"))
2511 10643 : CALL section_add_keyword(section, keyword)
2512 10643 : CALL keyword_release(keyword)
2513 :
2514 : CALL keyword_create(keyword, __LOCATION__, &
2515 : name="MIXING", &
2516 : variants=["ETA"], &
2517 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2518 : repeats=.FALSE., &
2519 : n_var=1, &
2520 : type_of_var=real_t, &
2521 : default_r_val=0.6_dp, &
2522 21286 : usage="MIXING 0.2")
2523 10643 : CALL section_add_keyword(section, keyword)
2524 10643 : CALL keyword_release(keyword)
2525 :
2526 10643 : NULLIFY (subsection)
2527 :
2528 : CALL section_create(subsection, __LOCATION__, &
2529 : name="ANDREUSSI", &
2530 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2531 : "Andreussi et al.", &
2532 : citations=[Andreussi2012], &
2533 : n_keywords=2, &
2534 : n_subsections=0, &
2535 21286 : repeats=.FALSE.)
2536 :
2537 : CALL keyword_create(keyword, __LOCATION__, &
2538 : name="RHO_MAX", &
2539 : description="Maximum density value used for the smoothing of the dielectric function", &
2540 : repeats=.FALSE., &
2541 : n_var=1, &
2542 : type_of_var=real_t, &
2543 : default_r_val=0.0035_dp, &
2544 10643 : usage="RHO_MAX 0.01")
2545 10643 : CALL section_add_keyword(subsection, keyword)
2546 10643 : CALL keyword_release(keyword)
2547 :
2548 : CALL keyword_create(keyword, __LOCATION__, &
2549 : name="RHO_MIN", &
2550 : description="Minimum density value used for the smoothing of the dielectric function", &
2551 : repeats=.FALSE., &
2552 : n_var=1, &
2553 : type_of_var=real_t, &
2554 : default_r_val=0.0001_dp, &
2555 10643 : usage="RHO_MIN 0.0003")
2556 10643 : CALL section_add_keyword(subsection, keyword)
2557 10643 : CALL keyword_release(keyword)
2558 :
2559 10643 : CALL section_add_subsection(section, subsection)
2560 10643 : CALL section_release(subsection)
2561 :
2562 : CALL section_create(subsection, __LOCATION__, &
2563 : name="FATTEBERT-GYGI", &
2564 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2565 : "Fattebert and Gygi", &
2566 : citations=[Fattebert2002], &
2567 : n_keywords=2, &
2568 : n_subsections=0, &
2569 21286 : repeats=.FALSE.)
2570 :
2571 : CALL keyword_create(keyword, __LOCATION__, &
2572 : name="BETA", &
2573 : description="Parameter β changes the width of the interface solute-solvent", &
2574 : repeats=.FALSE., &
2575 : n_var=1, &
2576 : type_of_var=real_t, &
2577 : default_r_val=1.7_dp, &
2578 10643 : usage="BETA 1.3")
2579 10643 : CALL section_add_keyword(subsection, keyword)
2580 10643 : CALL keyword_release(keyword)
2581 :
2582 : CALL keyword_create(keyword, __LOCATION__, &
2583 : name="RHO_ZERO", &
2584 : variants=["RHO0"], &
2585 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
2586 : "of the interface solute-solvent", &
2587 : repeats=.FALSE., &
2588 : n_var=1, &
2589 : type_of_var=real_t, &
2590 : default_r_val=0.0006_dp, &
2591 21286 : usage="RHO_ZERO 0.0004")
2592 10643 : CALL section_add_keyword(subsection, keyword)
2593 10643 : CALL keyword_release(keyword)
2594 :
2595 10643 : CALL section_add_subsection(section, subsection)
2596 10643 : CALL section_release(subsection)
2597 :
2598 : CALL section_create(subsection, __LOCATION__, &
2599 : name="SAA_ANDREUSSI", &
2600 : description="Define the parameters of the dielectric smoothing function of "// &
2601 : "the solvent aware algorithm proposed by Andreussi et al.", &
2602 : citations=[Andreussi2019, Chai2025a], &
2603 : n_keywords=7, &
2604 : n_subsections=0, &
2605 31929 : repeats=.FALSE.)
2606 :
2607 : CALL keyword_create(keyword, __LOCATION__, &
2608 : name="RHO_MAX", &
2609 : description="Maximum density value used for the smoothing of the dielectric function", &
2610 : repeats=.FALSE., &
2611 : n_var=1, &
2612 : type_of_var=real_t, &
2613 : default_r_val=0.0035_dp, &
2614 10643 : usage="RHO_MAX 0.01")
2615 10643 : CALL section_add_keyword(subsection, keyword)
2616 10643 : CALL keyword_release(keyword)
2617 :
2618 : CALL keyword_create(keyword, __LOCATION__, &
2619 : name="RHO_MIN", &
2620 : description="Minimum density value used for the smoothing of the dielectric function", &
2621 : repeats=.FALSE., &
2622 : n_var=1, &
2623 : type_of_var=real_t, &
2624 : default_r_val=0.0001_dp, &
2625 10643 : usage="RHO_MIN 0.0003")
2626 10643 : CALL section_add_keyword(subsection, keyword)
2627 10643 : CALL keyword_release(keyword)
2628 :
2629 : CALL keyword_create(keyword, __LOCATION__, &
2630 : name="F0", &
2631 : description="The threshold of the filled fraction that controls whether a point in space "// &
2632 : "needs to be removed from the continuum", &
2633 : repeats=.FALSE., &
2634 : n_var=1, &
2635 : type_of_var=real_t, &
2636 : default_r_val=0.65_dp, &
2637 10643 : usage="F0 0.65")
2638 10643 : CALL section_add_keyword(subsection, keyword)
2639 10643 : CALL keyword_release(keyword)
2640 :
2641 : CALL keyword_create(keyword, __LOCATION__, &
2642 : name="DELTA_ETA", &
2643 : description="Controls the softness of function t(r)", &
2644 : repeats=.FALSE., &
2645 : n_var=1, &
2646 : type_of_var=real_t, &
2647 : default_r_val=0.02_dp, &
2648 10643 : usage="DELTA_ETA 0.02")
2649 10643 : CALL section_add_keyword(subsection, keyword)
2650 10643 : CALL keyword_release(keyword)
2651 :
2652 : CALL keyword_create(keyword, __LOCATION__, &
2653 : name="DELTA_ZETA", &
2654 : description="Controls the softness of function u(r)", &
2655 : repeats=.FALSE., &
2656 : n_var=1, &
2657 : type_of_var=real_t, &
2658 : unit_str='bohr', &
2659 : default_r_val=0.5_dp, &
2660 10643 : usage="DELTA_ZETA 0.5")
2661 10643 : CALL section_add_keyword(subsection, keyword)
2662 10643 : CALL keyword_release(keyword)
2663 :
2664 : CALL keyword_create(keyword, __LOCATION__, &
2665 : name="ALPHA_ZETA", &
2666 : description="The scaling factor for R_SOLV", &
2667 : repeats=.FALSE., &
2668 : n_var=1, &
2669 : type_of_var=real_t, &
2670 : default_r_val=2.0_dp, &
2671 10643 : usage="ALPHA_ZETA 2.0")
2672 10643 : CALL section_add_keyword(subsection, keyword)
2673 10643 : CALL keyword_release(keyword)
2674 :
2675 : CALL keyword_create(keyword, __LOCATION__, &
2676 : name="R_SOLV", &
2677 : description="The solvent radius", &
2678 : repeats=.FALSE., &
2679 : n_var=1, &
2680 : type_of_var=real_t, &
2681 : unit_str='bohr', &
2682 : default_r_val=2.6_dp, &
2683 10643 : usage="R_SOLV 2.6")
2684 10643 : CALL section_add_keyword(subsection, keyword)
2685 10643 : CALL keyword_release(keyword)
2686 :
2687 10643 : CALL section_add_subsection(section, subsection)
2688 10643 : CALL section_release(subsection)
2689 :
2690 10643 : END SUBROUTINE create_sccs_section
2691 :
2692 : ! **************************************************************************************************
2693 : !> \brief Create CP2K input section for the planar counter charge density
2694 : !> \param section ...
2695 : !> \author Ziwei Chai
2696 : !> \version 1.0
2697 : ! **************************************************************************************************
2698 10643 : SUBROUTINE create_pcc_section(section)
2699 :
2700 : TYPE(section_type), POINTER :: section
2701 :
2702 : TYPE(keyword_type), POINTER :: keyword
2703 :
2704 10643 : CPASSERT(.NOT. ASSOCIATED(section))
2705 :
2706 : CALL section_create(section, __LOCATION__, &
2707 : name="PLANAR_COUNTER_CHARGE", &
2708 : description="Define the parameters for the planar counter charge density", &
2709 : citations=[Chai2024a], &
2710 : n_keywords=4, &
2711 : n_subsections=0, &
2712 21286 : repeats=.FALSE.)
2713 :
2714 10643 : NULLIFY (keyword)
2715 :
2716 : CALL keyword_create(keyword, __LOCATION__, &
2717 : name="_SECTION_PARAMETERS_", &
2718 : description="Controls the activation of the planar counter charge section", &
2719 : usage="&PLANAR_COUNTER_CHARGE ON", &
2720 : default_l_val=.FALSE., &
2721 10643 : lone_keyword_l_val=.TRUE.)
2722 10643 : CALL section_add_keyword(section, keyword)
2723 10643 : CALL keyword_release(keyword)
2724 :
2725 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
2726 : enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2727 : enum_i_vals=[3, 1, 2], &
2728 : description="The coordinate plane that the surface is parallel to.", &
2729 : enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2730 : n_var=1, &
2731 : default_i_val=3, &
2732 10643 : usage="PARALLEL_PLANE XY")
2733 10643 : CALL section_add_keyword(section, keyword)
2734 10643 : CALL keyword_release(keyword)
2735 :
2736 : CALL keyword_create(keyword, __LOCATION__, &
2737 : name="DIST_EDGE", &
2738 : description="Controls the distance between the center of the Gaussian "// &
2739 : "and the cell boundary", &
2740 : usage="DIST_EDGE 1.0", &
2741 : unit_str="angstrom", &
2742 10643 : type_of_var=real_t)
2743 10643 : CALL section_add_keyword(section, keyword)
2744 10643 : CALL keyword_release(keyword)
2745 :
2746 : CALL keyword_create(keyword, __LOCATION__, &
2747 : name="GAU_C", &
2748 : description="Controls the spread of the Gaussian distribution", &
2749 : usage="GAU_C 0.1", &
2750 : unit_str="angstrom", &
2751 10643 : type_of_var=real_t)
2752 10643 : CALL section_add_keyword(section, keyword)
2753 10643 : CALL keyword_release(keyword)
2754 :
2755 10643 : END SUBROUTINE create_pcc_section
2756 :
2757 : ! **************************************************************************************************
2758 : !> \brief Create CP2K input section for calculating and printing the planar averaged
2759 : !> electrostatic potential (Hartree potential) for symmetric slab systems
2760 : !> \param section ...
2761 : !> \author Ziwei Chai
2762 : !> \version 1.0
2763 : ! **************************************************************************************************
2764 10643 : SUBROUTINE create_paep_section(section)
2765 :
2766 : TYPE(section_type), POINTER :: section
2767 :
2768 : TYPE(keyword_type), POINTER :: keyword
2769 :
2770 10643 : CPASSERT(.NOT. ASSOCIATED(section))
2771 :
2772 : CALL section_create(section, __LOCATION__, &
2773 : name="PLANAR_AVERAGED_V_HARTREE", &
2774 : description="Define the parameters for calculating and printing the planar "// &
2775 : "averaged electrostatic potential (Hartree potential) "// &
2776 : "for symmetric slab systems", &
2777 : n_keywords=2, &
2778 : n_subsections=0, &
2779 10643 : repeats=.FALSE.)
2780 :
2781 10643 : NULLIFY (keyword)
2782 :
2783 : CALL keyword_create(keyword, __LOCATION__, &
2784 : name="_SECTION_PARAMETERS_", &
2785 : description="Controls the activation of the planar averaged electrostatic "// &
2786 : "potential (Hartree potential) section", &
2787 : usage="&PLANAR_AVERAGED_V_HARTREE ON", &
2788 : default_l_val=.FALSE., &
2789 10643 : lone_keyword_l_val=.TRUE.)
2790 10643 : CALL section_add_keyword(section, keyword)
2791 10643 : CALL keyword_release(keyword)
2792 :
2793 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
2794 : enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2795 : enum_i_vals=[3, 1, 2], &
2796 : description="The coordinate plane that the surface is parallel to.", &
2797 : enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2798 : n_var=1, &
2799 : default_i_val=3, &
2800 10643 : usage="PARALLEL_PLANE XY")
2801 10643 : CALL section_add_keyword(section, keyword)
2802 10643 : CALL keyword_release(keyword)
2803 :
2804 10643 : END SUBROUTINE create_paep_section
2805 :
2806 : END MODULE input_cp2k_dft
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