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_gw, 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 1399 : 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 1399 : 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 1399 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
132 :
133 1399 : 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 1399 : default_lc_val="BASIS_SET", n_var=1)
140 1399 : CALL section_add_keyword(section, keyword)
141 1399 : 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 1399 : default_lc_val="POTENTIAL", n_var=1)
151 1399 : CALL section_add_keyword(section, keyword)
152 1399 : 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 2798 : type_of_var=lchar_t)
160 1399 : CALL section_add_keyword(section, keyword)
161 1399 : 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 1399 : lone_keyword_l_val=.TRUE.)
173 1399 : CALL section_add_keyword(section, keyword)
174 1399 : 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 2798 : lone_keyword_l_val=.TRUE.)
182 1399 : CALL section_add_keyword(section, keyword)
183 1399 : 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 2798 : default_i_val=0) ! this default value is just a flag to get the above
194 1399 : CALL section_add_keyword(section, keyword)
195 1399 : 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 1399 : default_i_val=0)
200 1399 : CALL section_add_keyword(section, keyword)
201 1399 : 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 1399 : usage="PLUS_U_METHOD Lowdin")
220 1399 : CALL section_add_keyword(section, keyword)
221 1399 : 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 1399 : usage="EPS_U_J_LOOP [eV] 0.01")
232 1399 : CALL section_add_keyword(section, keyword)
233 1399 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create(keyword, __LOCATION__, &
236 : name="MTLR_REFERENCE_SCF", &
237 : description="Controls the unperturbed reference SCF for minimum tracking linear "// &
238 : "response. With SCF_GUESS ATOMIC, the default is OFF. If enabled, an unperturbed "// &
239 : "reference SCF is first converged and its orbitals initialize every perturbation. "// &
240 : "With SCF_GUESS RESTART, a reference SCF is required and uses the standard "// &
241 : "restart initial guess.", &
242 : repeats=.FALSE., &
243 : type_of_var=logical_t, &
244 : lone_keyword_l_val=.TRUE., &
245 1399 : usage="MTLR_REFERENCE_SCF ON")
246 1399 : CALL section_add_keyword(section, keyword)
247 1399 : CALL keyword_release(keyword)
248 :
249 : CALL keyword_create(keyword, __LOCATION__, &
250 : name="MAX_MTLR_LOOP", &
251 : description="Max number of iterations for calculated self-consistent linear response U and J.", &
252 : repeats=.FALSE., &
253 : default_i_val=10, &
254 1399 : usage="MAX_MTLR_LOOP 10")
255 1399 : CALL section_add_keyword(section, keyword)
256 1399 : CALL keyword_release(keyword)
257 :
258 : CALL keyword_create(keyword, __LOCATION__, &
259 : name="RELAX_MULTIPLICITY", &
260 : variants=["RELAX_MULTIP"], &
261 : description="Tolerance in Hartrees. Do not enforce the occupation "// &
262 : "of alpha and beta MOs due to the initially "// &
263 : "defined multiplicity, but rather follow the Aufbau principle. "// &
264 : "A value greater than zero activates this option. "// &
265 : "If alpha/beta MOs differ in energy less than this tolerance, "// &
266 : "then alpha-MO occupation is preferred even if it is higher "// &
267 : "in energy (within the tolerance). "// &
268 : "Such spin-symmetry broken (spin-polarized) occupation is used "// &
269 : "as SCF input, which (is assumed to) bias the SCF "// &
270 : "towards a spin-polarized solution. "// &
271 : "Thus, larger tolerance increases chances of ending up "// &
272 : "with spin-polarization. "// &
273 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
274 : "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
275 : "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
276 : "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
277 : "and may raise errors when used with OT. "// &
278 : "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
279 : usage="RELAX_MULTIPLICITY 0.00001", &
280 : repeats=.FALSE., &
281 2798 : default_r_val=0.0_dp)
282 1399 : CALL section_add_keyword(section, keyword)
283 1399 : CALL keyword_release(keyword)
284 :
285 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
286 : description="Read the grid size for subcell generation in the construction of "// &
287 : "neighbor lists.", usage="SUBCELLS 1.5", &
288 1399 : n_var=1, default_r_val=2.0_dp)
289 1399 : CALL section_add_keyword(section, keyword)
290 1399 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
293 : description="Specify type and size of automatically generated auxiliary "// &
294 : "(RI) basis sets. Exactly two arguments are required for this option. "// &
295 : "The first argument of basis type should be one of the following: "// &
296 : "`RI_AUX`, `AUX_FIT`, `LRI_AUX`, `P_LRI_AUX`, `RI_HXC`, `RI_XAS`, or "// &
297 : "`RI_HFX`. The second argument of basis size should be one of the "// &
298 : "following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
299 : "using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
300 : "as written here).", &
301 : usage="AUTO_BASIS {basis_type} {basis_size}", &
302 4197 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
303 1399 : CALL section_add_keyword(section, keyword)
304 1399 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, &
307 : name="SURFACE_DIPOLE_CORRECTION", &
308 : variants=s2a("SURFACE_DIPOLE", &
309 : "SURF_DIP"), &
310 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
311 : "the electrostatic potential with "// &
312 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
313 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
314 : usage="SURF_DIP", &
315 : default_l_val=.FALSE., &
316 : lone_keyword_l_val=.TRUE., &
317 2798 : citations=[Bengtsson1999])
318 1399 : CALL section_add_keyword(section, keyword)
319 1399 : CALL keyword_release(keyword)
320 :
321 : CALL keyword_create(keyword, __LOCATION__, &
322 : name="SURF_DIP_DIR", &
323 : description="Cartesian axis parallel to surface normal.", &
324 : enum_c_vals=s2a("X", "Y", "Z"), &
325 : enum_i_vals=[1, 2, 3], &
326 : enum_desc=s2a("Along x", "Along y", "Along z"), &
327 : n_var=1, &
328 : default_i_val=3, &
329 1399 : usage="SURF_DIP_DIR Z")
330 1399 : CALL section_add_keyword(section, keyword)
331 1399 : CALL keyword_release(keyword)
332 :
333 : CALL keyword_create(keyword, __LOCATION__, &
334 : name="SURF_DIP_POS", &
335 : description="This keyword assigns an user defined position in Angstroms "// &
336 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
337 : "The default value is -1.0_dp which appplies the correction at a position "// &
338 : "that has minimum electron density on the grid.", &
339 : usage="SURF_DIP_POS -1.0_dp", &
340 1399 : default_r_val=-1.0_dp)
341 1399 : CALL section_add_keyword(section, keyword)
342 1399 : CALL keyword_release(keyword)
343 :
344 : CALL keyword_create(keyword, __LOCATION__, &
345 : name="SURF_DIP_SWITCH", &
346 : description="WARNING: Experimental feature under development that will help the "// &
347 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
348 : "surface dipole correction is switched off if the calculation does not converge in "// &
349 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
350 : "The default value is .FALSE.", &
351 : usage="SURF_DIP_SWITCH .TRUE.", &
352 : default_l_val=.FALSE., &
353 1399 : lone_keyword_l_val=.TRUE.)
354 1399 : CALL section_add_keyword(section, keyword)
355 1399 : CALL keyword_release(keyword)
356 :
357 : CALL keyword_create(keyword, __LOCATION__, &
358 : name="CORE_CORR_DIP", &
359 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
360 : "correction is switched on, presence of this keyword will adjust electron "// &
361 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
362 : "The default value is .FALSE.", &
363 : usage="CORE_CORR_DIP .TRUE.", &
364 : default_l_val=.FALSE., &
365 1399 : lone_keyword_l_val=.TRUE.)
366 1399 : CALL section_add_keyword(section, keyword)
367 1399 : CALL keyword_release(keyword)
368 :
369 : CALL keyword_create(keyword, __LOCATION__, &
370 : name="SORT_BASIS", &
371 : description="Sorts basis functions according to a selected criterion. "// &
372 : "Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.", &
373 : enum_c_vals=s2a("DEFAULT", "EXP"), &
374 : enum_i_vals=[basis_sort_default, basis_sort_zet], &
375 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
376 : default_i_val=basis_sort_default, &
377 1399 : usage="SORT_BASIS EXP")
378 1399 : CALL section_add_keyword(section, keyword)
379 1399 : CALL keyword_release(keyword)
380 :
381 1399 : NULLIFY (subsection)
382 1399 : CALL create_scf_section(subsection)
383 1399 : CALL section_add_subsection(section, subsection)
384 1399 : CALL section_release(subsection)
385 :
386 1399 : CALL create_ls_scf_section(subsection)
387 1399 : CALL section_add_subsection(section, subsection)
388 1399 : CALL section_release(subsection)
389 :
390 1399 : CALL create_almo_scf_section(subsection)
391 1399 : CALL section_add_subsection(section, subsection)
392 1399 : CALL section_release(subsection)
393 :
394 1399 : CALL create_kg_section(subsection)
395 1399 : CALL section_add_subsection(section, subsection)
396 1399 : CALL section_release(subsection)
397 :
398 1399 : CALL create_harris_section(subsection)
399 1399 : CALL section_add_subsection(section, subsection)
400 1399 : CALL section_release(subsection)
401 :
402 1399 : CALL create_ec_section(subsection)
403 1399 : CALL section_add_subsection(section, subsection)
404 1399 : CALL section_release(subsection)
405 :
406 1399 : CALL create_exstate_section(subsection)
407 1399 : CALL section_add_subsection(section, subsection)
408 1399 : CALL section_release(subsection)
409 :
410 1399 : CALL create_admm_section(subsection)
411 1399 : CALL section_add_subsection(section, subsection)
412 1399 : CALL section_release(subsection)
413 :
414 1399 : CALL create_qs_section(subsection)
415 1399 : CALL section_add_subsection(section, subsection)
416 1399 : CALL section_release(subsection)
417 :
418 1399 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
419 1399 : CALL section_add_subsection(section, subsection)
420 1399 : CALL section_release(subsection)
421 :
422 1399 : CALL create_xc_section(subsection)
423 1399 : CALL section_add_subsection(section, subsection)
424 1399 : CALL section_release(subsection)
425 :
426 1399 : CALL create_relativistic_section(subsection)
427 1399 : CALL section_add_subsection(section, subsection)
428 1399 : CALL section_release(subsection)
429 :
430 1399 : CALL create_sic_section(subsection)
431 1399 : CALL section_add_subsection(section, subsection)
432 1399 : CALL section_release(subsection)
433 :
434 1399 : CALL create_low_spin_roks_section(subsection)
435 1399 : CALL section_add_subsection(section, subsection)
436 1399 : CALL section_release(subsection)
437 :
438 1399 : CALL create_efield_section(subsection)
439 1399 : CALL section_add_subsection(section, subsection)
440 1399 : CALL section_release(subsection)
441 :
442 1399 : CALL create_per_efield_section(subsection)
443 1399 : CALL section_add_subsection(section, subsection)
444 1399 : CALL section_release(subsection)
445 :
446 1399 : CALL create_ext_pot_section(subsection)
447 1399 : CALL section_add_subsection(section, subsection)
448 1399 : CALL section_release(subsection)
449 :
450 1399 : CALL create_transport_section(subsection)
451 1399 : CALL section_add_subsection(section, subsection)
452 1399 : CALL section_release(subsection)
453 :
454 : ! ZMP sections to include the external density or v_xc potential
455 1399 : CALL create_ext_den_section(subsection)
456 1399 : CALL section_add_subsection(section, subsection)
457 1399 : CALL section_release(subsection)
458 :
459 1399 : CALL create_ext_vxc_section(subsection)
460 1399 : CALL section_add_subsection(section, subsection)
461 1399 : CALL section_release(subsection)
462 :
463 1399 : CALL create_poisson_section(subsection)
464 1399 : CALL section_add_subsection(section, subsection)
465 1399 : CALL section_release(subsection)
466 :
467 1399 : CALL create_kpoints_section(subsection)
468 1399 : CALL section_add_subsection(section, subsection)
469 1399 : CALL section_release(subsection)
470 :
471 1399 : CALL create_kpoint_set_section(subsection)
472 1399 : CALL section_add_subsection(section, subsection)
473 1399 : CALL section_release(subsection)
474 :
475 1399 : CALL create_implicit_solv_section(subsection)
476 1399 : CALL section_add_subsection(section, subsection)
477 1399 : CALL section_release(subsection)
478 :
479 1399 : CALL create_density_fitting_section(subsection)
480 1399 : CALL section_add_subsection(section, subsection)
481 1399 : CALL section_release(subsection)
482 :
483 1399 : CALL create_xas_section(subsection)
484 1399 : CALL section_add_subsection(section, subsection)
485 1399 : CALL section_release(subsection)
486 :
487 1399 : CALL create_xas_tdp_section(subsection)
488 1399 : CALL section_add_subsection(section, subsection)
489 1399 : CALL section_release(subsection)
490 :
491 1399 : CALL create_localize_section(subsection)
492 1399 : CALL section_add_subsection(section, subsection)
493 1399 : CALL section_release(subsection)
494 :
495 1399 : CALL create_rtp_section(subsection)
496 1399 : CALL section_add_subsection(section, subsection)
497 1399 : CALL section_release(subsection)
498 :
499 1399 : CALL create_print_dft_section(subsection)
500 1399 : CALL section_add_subsection(section, subsection)
501 1399 : CALL section_release(subsection)
502 :
503 1399 : CALL create_sccs_section(subsection)
504 1399 : CALL section_add_subsection(section, subsection)
505 1399 : CALL section_release(subsection)
506 :
507 1399 : CALL create_active_space_section(subsection)
508 1399 : CALL section_add_subsection(section, subsection)
509 1399 : CALL section_release(subsection)
510 :
511 1399 : CALL create_dft_smeagol_section(subsection)
512 1399 : CALL section_add_subsection(section, subsection)
513 1399 : CALL section_release(subsection)
514 :
515 1399 : CALL create_hairy_probes_section(subsection)
516 1399 : CALL section_add_subsection(section, subsection)
517 1399 : CALL section_release(subsection)
518 :
519 1399 : CALL create_pcc_section(subsection)
520 1399 : CALL section_add_subsection(section, subsection)
521 1399 : CALL section_release(subsection)
522 :
523 1399 : CALL create_paep_section(subsection)
524 1399 : CALL section_add_subsection(section, subsection)
525 1399 : CALL section_release(subsection)
526 :
527 1399 : END SUBROUTINE create_dft_section
528 :
529 : ! **************************************************************************************************
530 : !> \brief Hairy Probe DFT Model
531 : !> \param section ...
532 : !> \author Margherita Buraschi
533 : ! **************************************************************************************************
534 :
535 1399 : SUBROUTINE create_hairy_probes_section(section)
536 : TYPE(section_type), POINTER :: section
537 :
538 : TYPE(keyword_type), POINTER :: keyword
539 :
540 1399 : NULLIFY (keyword)
541 1399 : CPASSERT(.NOT. ASSOCIATED(section))
542 : CALL section_create(section, __LOCATION__, &
543 : name="HAIRY_PROBES", &
544 : description="Sets up a Hairy Probe calculation. ", &
545 1399 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
546 :
547 : CALL keyword_create(keyword, __LOCATION__, &
548 : name="_SECTION_PARAMETERS_", &
549 : description="Controls the activation of hairy probe", &
550 : usage="&HAIRY_PROBES ON", &
551 : default_l_val=.FALSE., &
552 1399 : lone_keyword_l_val=.TRUE.)
553 1399 : CALL section_add_keyword(section, keyword)
554 1399 : CALL keyword_release(keyword)
555 :
556 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_IDS", &
557 : description="Indexes of the atoms to which the probes are attached.", &
558 : usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
559 1399 : type_of_var=integer_t, n_var=-1)
560 1399 : CALL section_add_keyword(section, keyword)
561 1399 : CALL keyword_release(keyword)
562 :
563 : CALL keyword_create(keyword, __LOCATION__, name="T", &
564 : description="Electronic temperature [K]", &
565 : usage="T <REAL>", &
566 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
567 1399 : unit_str="K")
568 1399 : CALL section_add_keyword(section, keyword)
569 1399 : CALL keyword_release(keyword)
570 :
571 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
572 : description="Chemical potential of the electrons in the probes [eV] ", &
573 : usage="MU <REAL>", &
574 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
575 1399 : unit_str="eV")
576 1399 : CALL section_add_keyword(section, keyword)
577 1399 : CALL keyword_release(keyword)
578 :
579 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
580 : description="Parameter for solution probes ", &
581 : usage="ALPHA <REAL>", &
582 1399 : default_r_val=1.0_dp)
583 1399 : CALL section_add_keyword(section, keyword)
584 1399 : CALL keyword_release(keyword)
585 :
586 : CALL keyword_create(keyword, __LOCATION__, name="EPS_HP", &
587 : description=" Tolerance for accuracy checks on occupation numbers "// &
588 : "calculated using hair-probes. ", &
589 : usage="EPS_HP <REAL>", &
590 1399 : default_r_val=1.0E-5_dp)
591 1399 : CALL section_add_keyword(section, keyword)
592 1399 : CALL keyword_release(keyword)
593 1399 : END SUBROUTINE create_hairy_probes_section
594 : !####################################################################################
595 :
596 : ! **************************************************************************************************
597 : !> \brief Implicit Solvation Model
598 : !> \param section ...
599 : !> \author tlaino
600 : ! **************************************************************************************************
601 1399 : SUBROUTINE create_implicit_solv_section(section)
602 : TYPE(section_type), POINTER :: section
603 :
604 : TYPE(keyword_type), POINTER :: keyword
605 : TYPE(section_type), POINTER :: print_key, subsection
606 :
607 1399 : NULLIFY (keyword, subsection, print_key)
608 1399 : CPASSERT(.NOT. ASSOCIATED(section))
609 : CALL section_create(section, __LOCATION__, name="SCRF", &
610 : description="Adds an implicit solvation model to the DFT calculation."// &
611 : " Know also as Self Consistent Reaction Field.", &
612 1399 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
613 :
614 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
615 : description="Value of the dielectric constant outside the sphere", &
616 : usage="EPS_OUT <REAL>", &
617 1399 : default_r_val=1.0_dp)
618 1399 : CALL section_add_keyword(section, keyword)
619 1399 : CALL keyword_release(keyword)
620 :
621 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
622 : description="Maximum value of L used in the multipole expansion", &
623 : usage="LMAX <INTEGER>", &
624 1399 : default_i_val=3)
625 1399 : CALL section_add_keyword(section, keyword)
626 1399 : CALL keyword_release(keyword)
627 :
628 1399 : CALL create_sphere_section(subsection)
629 1399 : CALL section_add_subsection(section, subsection)
630 1399 : CALL section_release(subsection)
631 :
632 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
633 : description="Controls the printing basic info about the method", &
634 1399 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
635 1399 : CALL section_add_subsection(section, print_key)
636 1399 : CALL section_release(print_key)
637 :
638 1399 : END SUBROUTINE create_implicit_solv_section
639 :
640 : ! **************************************************************************************************
641 : !> \brief Create Sphere cavity
642 : !> \param section ...
643 : !> \author tlaino
644 : ! **************************************************************************************************
645 1399 : SUBROUTINE create_sphere_section(section)
646 : TYPE(section_type), POINTER :: section
647 :
648 : TYPE(keyword_type), POINTER :: keyword
649 : TYPE(section_type), POINTER :: subsection
650 :
651 1399 : NULLIFY (keyword, subsection)
652 1399 : CPASSERT(.NOT. ASSOCIATED(section))
653 : CALL section_create(section, __LOCATION__, name="SPHERE", &
654 : description="Treats the implicit solvent environment like a sphere", &
655 1399 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
656 :
657 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
658 : description="Value of the spherical cavity in the dielectric medium", &
659 : usage="RADIUS <REAL>", &
660 : unit_str="angstrom", &
661 1399 : type_of_var=real_t)
662 1399 : CALL section_add_keyword(section, keyword)
663 1399 : CALL keyword_release(keyword)
664 :
665 1399 : CALL create_center_section(subsection)
666 1399 : CALL section_add_subsection(section, subsection)
667 1399 : CALL section_release(subsection)
668 :
669 1399 : END SUBROUTINE create_sphere_section
670 :
671 : ! **************************************************************************************************
672 : !> \brief ...
673 : !> \param section ...
674 : !> \author tlaino
675 : ! **************************************************************************************************
676 1399 : SUBROUTINE create_center_section(section)
677 : TYPE(section_type), POINTER :: section
678 :
679 : TYPE(keyword_type), POINTER :: keyword
680 :
681 1399 : NULLIFY (keyword)
682 1399 : CPASSERT(.NOT. ASSOCIATED(section))
683 : CALL section_create(section, __LOCATION__, name="CENTER", &
684 : description="Defines the center of the sphere.", &
685 1399 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
686 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
687 : description="Coordinates of the center of the sphere", &
688 : usage="XYZ <REAL> <REAL> <REAL>", &
689 : unit_str="angstrom", &
690 1399 : type_of_var=real_t, n_var=3)
691 1399 : CALL section_add_keyword(section, keyword)
692 1399 : CALL keyword_release(keyword)
693 :
694 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
695 : description="Defines a list of atoms to define the center of the sphere", &
696 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
697 1399 : type_of_var=integer_t, n_var=-1)
698 1399 : CALL section_add_keyword(section, keyword)
699 1399 : CALL keyword_release(keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
702 : description="Defines the weight used to define the center of the sphere"// &
703 : " (if ATOM_LIST is provided)", &
704 : usage="WEIGHT_TYPE (UNIT|MASS)", &
705 : enum_c_vals=["UNIT", "MASS"], &
706 : enum_i_vals=[weight_type_unit, weight_type_mass], &
707 4197 : default_i_val=weight_type_unit)
708 1399 : CALL section_add_keyword(section, keyword)
709 1399 : CALL keyword_release(keyword)
710 :
711 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
712 : description="Specify if the center of the sphere should be fixed or"// &
713 : " allowed to move", &
714 : usage="FIXED <LOGICAL>", &
715 1399 : default_l_val=.TRUE.)
716 1399 : CALL section_add_keyword(section, keyword)
717 1399 : CALL keyword_release(keyword)
718 :
719 1399 : END SUBROUTINE create_center_section
720 :
721 : ! **************************************************************************************************
722 : !> \brief ...
723 : !> \param section ...
724 : ! **************************************************************************************************
725 1399 : SUBROUTINE create_admm_section(section)
726 : TYPE(section_type), POINTER :: section
727 :
728 : TYPE(keyword_type), POINTER :: keyword
729 :
730 1399 : NULLIFY (keyword)
731 1399 : CPASSERT(.NOT. ASSOCIATED(section))
732 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
733 : description="Controls the auxiliary density matrix method (ADMM), which evaluates "// &
734 : "Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction.", &
735 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
736 2798 : citations=[Guidon2010])
737 :
738 : CALL keyword_create( &
739 : keyword, __LOCATION__, &
740 : name="ADMM_TYPE", &
741 : description="Named ADMM variant from the literature. This shortcut sets METHOD, "// &
742 : "ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.", &
743 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
744 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
745 : "ADMM1 method from Guidon2010", &
746 : "ADMM2 method from Guidon2010", &
747 : "ADMMS method from Merlot2014", &
748 : "ADMMP method from Merlot2014", &
749 : "ADMMQ method from Merlot2014"), &
750 : enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
751 : default_i_val=no_admm_type, &
752 4197 : citations=[Guidon2010, Merlot2014])
753 1399 : CALL section_add_keyword(section, keyword)
754 1399 : CALL keyword_release(keyword)
755 :
756 : CALL keyword_create( &
757 : keyword, __LOCATION__, &
758 : name="ADMM_PURIFICATION_METHOD", &
759 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
760 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
761 : enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
762 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
763 : do_admm_purify_mcweeny, do_admm_purify_none_dm], &
764 : enum_desc=s2a("Do not apply any purification", &
765 : "Perform purification via general Cauchy representation", &
766 : "Perform purification via Cauchy representation in occupied subspace", &
767 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
768 : "Calculate MO derivatives via Cauchy representation by inversion", &
769 : "Perform original McWeeny purification via matrix multiplications", &
770 : "Do not apply any purification, works directly with density matrix"), &
771 1399 : default_i_val=do_admm_purify_mo_diag)
772 1399 : CALL section_add_keyword(section, keyword)
773 1399 : CALL keyword_release(keyword)
774 :
775 : CALL keyword_create( &
776 : keyword, __LOCATION__, &
777 : name="METHOD", &
778 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
779 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
780 : "CHARGE_CONSTRAINED_PROJECTION"), &
781 : enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
782 : do_admm_charge_constrained_projection], &
783 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
784 : "Construct auxiliary density from a blocked Fock matrix,"// &
785 : " but use the original matrix for purification.", &
786 : "Construct auxiliary density from a blocked Fock matrix.", &
787 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
788 1399 : default_i_val=do_admm_basis_projection)
789 1399 : CALL section_add_keyword(section, keyword)
790 1399 : CALL keyword_release(keyword)
791 :
792 : CALL keyword_create( &
793 : keyword, __LOCATION__, &
794 : name="EXCH_SCALING_MODEL", &
795 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
796 : enum_c_vals=s2a("NONE", "MERLOT"), &
797 : enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
798 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
799 : "Exchange scaling according to Merlot (2014)"), &
800 1399 : default_i_val=do_admm_exch_scaling_none)
801 1399 : CALL section_add_keyword(section, keyword)
802 1399 : CALL keyword_release(keyword)
803 :
804 : CALL keyword_create( &
805 : keyword, __LOCATION__, &
806 : name="EXCH_CORRECTION_FUNC", &
807 : description="Exchange functional used for the ADMM correction. It should be chosen consistently "// &
808 : "with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.", &
809 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
810 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
811 : enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
812 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
813 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
814 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
815 : do_admm_aux_exch_func_sx_libxc], &
816 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
817 : "Use PBEX functional for exchange correction.", &
818 : "No correction: X(D)-x(d)-> 0.", &
819 : "Use OPTX functional for exchange correction.", &
820 : "Use Becke88X functional for exchange correction.", &
821 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
822 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
823 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
824 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
825 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
826 1399 : default_i_val=do_admm_aux_exch_func_default)
827 1399 : CALL section_add_keyword(section, keyword)
828 1399 : CALL keyword_release(keyword)
829 :
830 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
831 : description="OPTX a1 coefficient", &
832 1399 : default_r_val=1.05151_dp)
833 1399 : CALL section_add_keyword(section, keyword)
834 1399 : CALL keyword_release(keyword)
835 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
836 : description="OPTX a2 coefficient", &
837 1399 : default_r_val=1.43169_dp)
838 1399 : CALL section_add_keyword(section, keyword)
839 1399 : CALL keyword_release(keyword)
840 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
841 : description="OPTX gamma coefficient", &
842 1399 : default_r_val=0.006_dp)
843 1399 : CALL section_add_keyword(section, keyword)
844 1399 : CALL keyword_release(keyword)
845 :
846 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
847 : description="Specifies a list of atoms.", &
848 : usage="BLOCK_LIST {integer} {integer} .. {integer}", &
849 1399 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
850 1399 : CALL section_add_keyword(section, keyword)
851 1399 : CALL keyword_release(keyword)
852 :
853 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
854 : description="Define accuracy of DBCSR operations", &
855 1399 : usage="EPS_FILTER", default_r_val=0.0_dp)
856 1399 : CALL section_add_keyword(section, keyword)
857 1399 : CALL keyword_release(keyword)
858 :
859 1399 : END SUBROUTINE create_admm_section
860 :
861 : ! **************************************************************************************************
862 : !> \brief ...
863 : !> \param section ...
864 : ! **************************************************************************************************
865 1399 : SUBROUTINE create_density_fitting_section(section)
866 : TYPE(section_type), POINTER :: section
867 :
868 : TYPE(keyword_type), POINTER :: keyword
869 : TYPE(section_type), POINTER :: print_key
870 :
871 1399 : NULLIFY (keyword, print_key)
872 1399 : CPASSERT(.NOT. ASSOCIATED(section))
873 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
874 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
875 : "atomic point charges (DDAPC) charges)", &
876 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
877 2798 : citations=[Blochl1995])
878 :
879 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
880 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
881 : usage="NUM_GAUSS {integer}", &
882 1399 : n_var=1, type_of_var=integer_t, default_i_val=3)
883 1399 : CALL section_add_keyword(section, keyword)
884 1399 : CALL keyword_release(keyword)
885 :
886 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
887 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
888 : usage="PFACTOR {real}", &
889 1399 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
890 1399 : CALL section_add_keyword(section, keyword)
891 1399 : CALL keyword_release(keyword)
892 :
893 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
894 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
895 : " obtained with the progression factor.", &
896 : usage="MIN_RADIUS {real}", &
897 1399 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
898 1399 : CALL section_add_keyword(section, keyword)
899 1399 : CALL keyword_release(keyword)
900 :
901 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
902 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
903 : " of this keyword disables all other keywords of this section.", &
904 : usage="RADII {real} {real} .. {real}", &
905 1399 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
906 1399 : CALL section_add_keyword(section, keyword)
907 1399 : CALL keyword_release(keyword)
908 :
909 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
910 : description="Cutoff for charge fit in G-space.", &
911 : usage="GCUT {real}", &
912 1399 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
913 1399 : CALL section_add_keyword(section, keyword)
914 1399 : CALL keyword_release(keyword)
915 :
916 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
917 : description="Controls the printing of basic information during the run", &
918 1399 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
919 :
920 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
921 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
922 : usage="CONDITION_NUMBER <LOGICAL>", &
923 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
924 1399 : CALL section_add_keyword(print_key, keyword)
925 1399 : CALL keyword_release(keyword)
926 :
927 1399 : CALL section_add_subsection(section, print_key)
928 1399 : CALL section_release(print_key)
929 :
930 1399 : END SUBROUTINE create_density_fitting_section
931 :
932 : ! **************************************************************************************************
933 : !> \brief creates the input section for the relativistic part
934 : !> \param section the section to create
935 : !> \author jens
936 : ! **************************************************************************************************
937 1399 : SUBROUTINE create_relativistic_section(section)
938 : TYPE(section_type), POINTER :: section
939 :
940 : TYPE(keyword_type), POINTER :: keyword
941 :
942 1399 : CPASSERT(.NOT. ASSOCIATED(section))
943 : CALL section_create(section, __LOCATION__, name="relativistic", &
944 : description="parameters needed and setup for relativistic calculations", &
945 1399 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
946 :
947 1399 : NULLIFY (keyword)
948 :
949 : CALL keyword_create(keyword, __LOCATION__, name="method", &
950 : description="type of relativistic correction used", &
951 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
952 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
953 : enum_i_vals=[rel_none, rel_dkh, rel_zora], &
954 : enum_desc=s2a("Use no relativistic correction", &
955 : "Use Douglas-Kroll-Hess method", &
956 1399 : "Use ZORA method"))
957 1399 : CALL section_add_keyword(section, keyword)
958 1399 : CALL keyword_release(keyword)
959 :
960 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
961 : description="The order of the DKH transformation ", &
962 1399 : usage="DKH_order 2", default_i_val=2)
963 1399 : CALL section_add_keyword(section, keyword)
964 1399 : CALL keyword_release(keyword)
965 :
966 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
967 : description="Type of ZORA method to be used", &
968 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
969 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
970 : enum_desc=s2a("Full ZORA method (not implemented)", &
971 : "ZORA with atomic model potential", &
972 : "Scaled ZORA with atomic model potential"), &
973 1399 : enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
974 1399 : CALL section_add_keyword(section, keyword)
975 1399 : CALL keyword_release(keyword)
976 :
977 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
978 : description="Type of DKH transformation", &
979 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
980 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
981 : enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
982 : enum_desc=s2a("Use full matrix transformation", &
983 : "Use transformation blocked by molecule", &
984 1399 : "Use atomic blocks"))
985 1399 : CALL section_add_keyword(section, keyword)
986 1399 : CALL keyword_release(keyword)
987 :
988 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
989 : description="The minimal atomic number considered for atom transformation", &
990 1399 : usage="z_cutoff 50", default_i_val=1)
991 1399 : CALL section_add_keyword(section, keyword)
992 1399 : CALL keyword_release(keyword)
993 :
994 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
995 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
996 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
997 : enum_c_vals=s2a("FULL", "ERFC"), &
998 1399 : enum_i_vals=[rel_pot_full, rel_pot_erfc])
999 1399 : CALL section_add_keyword(section, keyword)
1000 1399 : CALL keyword_release(keyword)
1001 :
1002 1399 : END SUBROUTINE create_relativistic_section
1003 :
1004 : ! **************************************************************************************************
1005 : !> \brief creates the KG section
1006 : !> \param section ...
1007 : !> \author Martin Haeufel [2012.07]
1008 : ! **************************************************************************************************
1009 1399 : SUBROUTINE create_kg_section(section)
1010 : TYPE(section_type), POINTER :: section
1011 :
1012 : TYPE(keyword_type), POINTER :: keyword
1013 : TYPE(section_type), POINTER :: print_key, subsection
1014 :
1015 1399 : CPASSERT(.NOT. ASSOCIATED(section))
1016 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
1017 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
1018 : " into molecular subunits", &
1019 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
1020 5596 : citations=[Iannuzzi2006, Brelaz1979, Andermatt2016])
1021 :
1022 1399 : NULLIFY (keyword, subsection, print_key)
1023 :
1024 : ! add a XC section
1025 1399 : CALL create_xc_section(subsection)
1026 1399 : CALL section_add_subsection(section, subsection)
1027 1399 : CALL section_release(subsection)
1028 :
1029 : ! add LRI section
1030 1399 : CALL create_lrigpw_section(subsection)
1031 1399 : CALL section_add_subsection(section, subsection)
1032 1399 : CALL section_release(subsection)
1033 :
1034 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
1035 : description="Which algorithm to use for coloring.", &
1036 : usage="COLORING_METHOD GREEDY", &
1037 : default_i_val=kg_color_dsatur, &
1038 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
1039 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
1040 : "Greedy, fast coloring, less accurate"), &
1041 1399 : enum_i_vals=[kg_color_dsatur, kg_color_greedy])
1042 1399 : CALL section_add_keyword(section, keyword)
1043 1399 : CALL keyword_release(keyword)
1044 :
1045 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
1046 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
1047 : usage="TNADD_METHOD ATOMIC", &
1048 : default_i_val=kg_tnadd_embed, &
1049 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
1050 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
1051 : "Use full embedding potential with RI density fitting", &
1052 : "Use sum of atomic model potentials", &
1053 : "Do not use kinetic energy embedding"), &
1054 1399 : enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
1055 1399 : CALL section_add_keyword(section, keyword)
1056 1399 : CALL keyword_release(keyword)
1057 :
1058 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
1059 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1060 : usage="INTEGRATION_GRID MEDIUM", &
1061 1399 : default_c_val="MEDIUM")
1062 1399 : CALL section_add_keyword(section, keyword)
1063 1399 : CALL keyword_release(keyword)
1064 :
1065 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1066 : description="Print section", &
1067 1399 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1068 :
1069 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
1070 : description="Controls the printing of the neighbor lists.", &
1071 1399 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1072 :
1073 : CALL keyword_create(keyword, __LOCATION__, &
1074 : name="SAB_ORB_FULL", &
1075 : description="Activates the printing of the full orbital "// &
1076 : "orbital neighbor lists.", &
1077 : default_l_val=.FALSE., &
1078 1399 : lone_keyword_l_val=.TRUE.)
1079 1399 : CALL section_add_keyword(print_key, keyword)
1080 1399 : CALL keyword_release(keyword)
1081 :
1082 : CALL keyword_create(keyword, __LOCATION__, &
1083 : name="SAB_ORB_MOLECULAR", &
1084 : description="Activates the printing of the orbital "// &
1085 : "orbital neighbor lists for molecular subsets.", &
1086 : default_l_val=.FALSE., &
1087 1399 : lone_keyword_l_val=.TRUE.)
1088 1399 : CALL section_add_keyword(print_key, keyword)
1089 1399 : CALL keyword_release(keyword)
1090 :
1091 : CALL keyword_create(keyword, __LOCATION__, &
1092 : name="SAC_KIN", &
1093 : description="Activates the printing of the orbital "// &
1094 : "atomic potential neighbor list.", &
1095 : default_l_val=.FALSE., &
1096 1399 : lone_keyword_l_val=.TRUE.)
1097 1399 : CALL section_add_keyword(print_key, keyword)
1098 1399 : CALL keyword_release(keyword)
1099 :
1100 1399 : CALL section_add_subsection(subsection, print_key)
1101 1399 : CALL section_release(print_key)
1102 :
1103 1399 : CALL section_add_subsection(section, subsection)
1104 1399 : CALL section_release(subsection)
1105 :
1106 1399 : END SUBROUTINE create_kg_section
1107 :
1108 : ! **************************************************************************************************
1109 : !> \brief Create the BSSE section for counterpoise correction
1110 : !> \param section the section to create
1111 : !> \author teo
1112 : ! **************************************************************************************************
1113 1380 : SUBROUTINE create_bsse_section(section)
1114 : TYPE(section_type), POINTER :: section
1115 :
1116 : TYPE(keyword_type), POINTER :: keyword
1117 : TYPE(section_type), POINTER :: subsection
1118 :
1119 1380 : CPASSERT(.NOT. ASSOCIATED(section))
1120 : CALL section_create(section, __LOCATION__, name="BSSE", &
1121 : description="This section is used to set up the BSSE calculation. "// &
1122 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1123 : "with the GHOST keyword specified, in addition to the other required fields.", &
1124 1380 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1125 :
1126 1380 : NULLIFY (keyword, subsection)
1127 : ! FRAGMENT SECTION
1128 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
1129 : description="Specify the atom number belonging to this fragment.", &
1130 1380 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1131 :
1132 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1133 : description="Specifies a list of atoms.", &
1134 : usage="LIST {integer} {integer} .. {integer}", &
1135 1380 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
1136 1380 : CALL section_add_keyword(subsection, keyword)
1137 1380 : CALL keyword_release(keyword)
1138 :
1139 1380 : CALL section_add_subsection(section, subsection)
1140 1380 : CALL section_release(subsection)
1141 :
1142 : ! CONFIGURATION SECTION
1143 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
1144 : description="Specify additional parameters for the combinatorial configurations. "// &
1145 : "Use this section to manually specify charge and multiplicity of the fragments "// &
1146 : "and their combinations.", &
1147 1380 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1148 :
1149 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
1150 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1151 : "1 specifies the respective fragment as used, 0 as unused.", &
1152 : usage="GLB_CONF {integer} {integer} .. {integer}", &
1153 1380 : n_var=-1, type_of_var=integer_t)
1154 1380 : CALL section_add_keyword(subsection, keyword)
1155 1380 : CALL keyword_release(keyword)
1156 :
1157 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
1158 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1159 : "1 specifies the respective fragment as real, 0 as ghost.", &
1160 : usage="SUB_CONF {integer} {integer} .. {integer}", &
1161 1380 : n_var=-1, type_of_var=integer_t)
1162 1380 : CALL section_add_keyword(subsection, keyword)
1163 1380 : CALL keyword_release(keyword)
1164 :
1165 : CALL keyword_create(keyword, __LOCATION__, &
1166 : name="MULTIPLICITY", &
1167 : variants=["MULTIP"], &
1168 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1169 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1170 : "even number and 2 (doublet) for an odd number of electrons.", &
1171 : usage="MULTIPLICITY 3", &
1172 2760 : default_i_val=0) ! this default value is just a flag to get the above
1173 1380 : CALL section_add_keyword(subsection, keyword)
1174 1380 : CALL keyword_release(keyword)
1175 :
1176 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1177 : description="The total charge for each fragment.", &
1178 : usage="CHARGE -1", &
1179 1380 : default_i_val=0)
1180 1380 : CALL section_add_keyword(subsection, keyword)
1181 1380 : CALL keyword_release(keyword)
1182 1380 : CALL section_add_subsection(section, subsection)
1183 1380 : CALL section_release(subsection)
1184 :
1185 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
1186 : description="This section contains the energies of the fragments already"// &
1187 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1188 1380 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1189 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1190 : description="The energy computed for each fragment", repeats=.TRUE., &
1191 1380 : usage="{REAL}", type_of_var=real_t)
1192 1380 : CALL section_add_keyword(subsection, keyword)
1193 1380 : CALL keyword_release(keyword)
1194 1380 : CALL section_add_subsection(section, subsection)
1195 1380 : CALL section_release(subsection)
1196 :
1197 1380 : CALL create_print_bsse_section(subsection)
1198 1380 : CALL section_add_subsection(section, subsection)
1199 1380 : CALL section_release(subsection)
1200 :
1201 1380 : END SUBROUTINE create_bsse_section
1202 :
1203 : ! **************************************************************************************************
1204 : !> \brief Create the print bsse section
1205 : !> \param section the section to create
1206 : !> \author teo
1207 : ! **************************************************************************************************
1208 1380 : SUBROUTINE create_print_bsse_section(section)
1209 : TYPE(section_type), POINTER :: section
1210 :
1211 : TYPE(section_type), POINTER :: print_key
1212 :
1213 1380 : CPASSERT(.NOT. ASSOCIATED(section))
1214 : CALL section_create(section, __LOCATION__, name="print", &
1215 : description="Section of possible print options in BSSE code.", &
1216 1380 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1217 :
1218 1380 : NULLIFY (print_key)
1219 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1220 : description="Controls the printing of information regarding the run.", &
1221 1380 : print_level=low_print_level, filename="__STD_OUT__")
1222 1380 : CALL section_add_subsection(section, print_key)
1223 1380 : CALL section_release(print_key)
1224 :
1225 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1226 : description="Controls the dumping of the restart file during BSSE runs. "// &
1227 : "By default the restart is updated after each configuration calculation is "// &
1228 : "completed.", &
1229 : print_level=silent_print_level, common_iter_levels=0, &
1230 1380 : add_last=add_last_numeric, filename="")
1231 1380 : CALL section_add_subsection(section, print_key)
1232 1380 : CALL section_release(print_key)
1233 :
1234 1380 : END SUBROUTINE create_print_bsse_section
1235 :
1236 : ! **************************************************************************************************
1237 : !> \brief input section for optional parameters for RIGPW
1238 : !> \param section the section to create
1239 : !> \author JGH [06.2017]
1240 : ! **************************************************************************************************
1241 0 : SUBROUTINE create_rigpw_section(section)
1242 : TYPE(section_type), POINTER :: section
1243 :
1244 0 : CPASSERT(.NOT. ASSOCIATED(section))
1245 : CALL section_create(section, __LOCATION__, name="RIGPW", &
1246 : description="This section specifies optional parameters for RIGPW.", &
1247 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1248 :
1249 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1250 : ! description="Specifies whether to calculate the inverse or the "// &
1251 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
1252 : ! "basis set. Calculating the pseudoinverse is necessary "// &
1253 : ! "for very large auxiliary basis sets, but more expensive. "// &
1254 : ! "Using the pseudoinverse, consistent forces are not "// &
1255 : ! "guaranteed yet.", &
1256 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
1257 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1258 : ! "AUTOSELECT"), &
1259 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1260 : ! "Calculate the pseuodinverse of the overlap matrix "// &
1261 : ! "using singular value decomposition.", &
1262 : ! "Calculate the pseudoinverse of the overlap matrix "// &
1263 : ! "by prior diagonalization.", &
1264 : ! "Choose automatically for each pair whether to "// &
1265 : ! "calculate the inverse or pseudoinverse based on the "// &
1266 : ! "condition number of the overlap matrix for each pair. "// &
1267 : ! "Calculating the pseudoinverse is much more expensive."), &
1268 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1269 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1270 : ! default_i_val=do_lri_inv)
1271 : ! CALL section_add_keyword(section, keyword)
1272 : ! CALL keyword_release(keyword)
1273 :
1274 0 : END SUBROUTINE create_rigpw_section
1275 :
1276 : ! **************************************************************************************************
1277 : !> \brief creates the multigrid
1278 : !> \param section input section to create
1279 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1280 : !> should be created
1281 : !> \author fawzi
1282 : ! **************************************************************************************************
1283 4159 : SUBROUTINE create_mgrid_section(section, create_subsections)
1284 : TYPE(section_type), POINTER :: section
1285 : LOGICAL, INTENT(in) :: create_subsections
1286 :
1287 : TYPE(keyword_type), POINTER :: keyword
1288 : TYPE(section_type), POINTER :: subsection
1289 :
1290 4159 : CPASSERT(.NOT. ASSOCIATED(section))
1291 : CALL section_create(section, __LOCATION__, name="mgrid", &
1292 : description="Controls the multigrid used by GPW/GAPW to represent densities, "// &
1293 : "potentials, and Gaussian products on real-space grids.", &
1294 4159 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1295 4159 : NULLIFY (keyword)
1296 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
1297 : description="Number of multigrid levels. Smooth Gaussian products can be mapped to "// &
1298 : "coarser levels, while sharper products require finer levels.", &
1299 4159 : usage="ngrids 1", default_i_val=4)
1300 4159 : CALL section_add_keyword(section, keyword)
1301 4159 : CALL keyword_release(keyword)
1302 :
1303 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
1304 : description= &
1305 : "Plane-wave cutoff of the finest real-space grid level. "// &
1306 : "Increasing this value improves the grid representation, but it is "// &
1307 : "not a substitute for converging the Gaussian basis set. "// &
1308 : "Default value for SE or DFTB calculation is 1.0 [Ry].", &
1309 : usage="cutoff 300", &
1310 : default_r_val=cp_unit_to_cp2k(value=280.0_dp, unit_str="Ry"), &
1311 4159 : n_var=1, unit_str="Ry")
1312 4159 : CALL section_add_keyword(section, keyword)
1313 4159 : CALL keyword_release(keyword)
1314 :
1315 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
1316 : description="Factor used to derive the cutoff of coarser multigrid levels when "// &
1317 : "they are not given explicitly.", &
1318 4159 : usage="progression_factor <integer>", default_r_val=3._dp)
1319 4159 : CALL section_add_keyword(section, keyword)
1320 4159 : CALL keyword_release(keyword)
1321 :
1322 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
1323 : description="If the grids should be commensurate. If true overrides "// &
1324 : "the progression factor and the cutoffs of the sub grids", &
1325 : usage="commensurate", default_l_val=.FALSE., &
1326 4159 : lone_keyword_l_val=.TRUE.)
1327 4159 : CALL section_add_keyword(section, keyword)
1328 4159 : CALL keyword_release(keyword)
1329 :
1330 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
1331 : description="If both rho and rho_gspace are needed ", &
1332 : usage="realspace", default_l_val=.FALSE., &
1333 4159 : lone_keyword_l_val=.TRUE.)
1334 4159 : CALL section_add_keyword(section, keyword)
1335 4159 : CALL keyword_release(keyword)
1336 :
1337 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1338 : variants=["RELATIVE_CUTOFF"], &
1339 : description="Controls to which multigrid level a Gaussian product is mapped. "// &
1340 : "It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values "// &
1341 : "keep more Gaussian products on finer grids and can be important for accurate "// &
1342 : "energies, forces, stress tensors, and variable-cell simulations.", &
1343 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1344 8318 : unit_str="Ry")
1345 4159 : CALL section_add_keyword(section, keyword)
1346 4159 : CALL keyword_release(keyword)
1347 :
1348 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
1349 : description="Activate a manual setting of the multigrids", &
1350 4159 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
1351 4159 : CALL section_add_keyword(section, keyword)
1352 4159 : CALL keyword_release(keyword)
1353 :
1354 : CALL keyword_create(keyword, __LOCATION__, &
1355 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1356 : description="Skips load balancing on distributed multigrids. "// &
1357 : "Memory usage is O(p) so may be used "// &
1358 : "for all but the very largest runs.", &
1359 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1360 : default_l_val=.FALSE., &
1361 4159 : lone_keyword_l_val=.TRUE.)
1362 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1363 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1364 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1365 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1366 :
1367 4159 : CALL section_add_keyword(section, keyword)
1368 4159 : CALL keyword_release(keyword)
1369 :
1370 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
1371 : variants=["CUTOFF_LIST"], &
1372 : description="List of cutoff values to set up multigrids manually", &
1373 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1374 : n_var=-1, &
1375 : type_of_var=real_t, &
1376 8318 : unit_str="Ry")
1377 4159 : CALL section_add_keyword(section, keyword)
1378 4159 : CALL keyword_release(keyword)
1379 :
1380 4159 : IF (create_subsections) THEN
1381 1399 : NULLIFY (subsection)
1382 1399 : CALL create_rsgrid_section(subsection)
1383 1399 : CALL section_add_subsection(section, subsection)
1384 1399 : CALL section_release(subsection)
1385 :
1386 1399 : NULLIFY (subsection)
1387 1399 : CALL create_interp_section(subsection)
1388 1399 : CALL section_add_subsection(section, subsection)
1389 1399 : CALL section_release(subsection)
1390 : END IF
1391 4159 : END SUBROUTINE create_mgrid_section
1392 :
1393 : ! **************************************************************************************************
1394 : !> \brief creates the interpolation section
1395 : !> \param section ...
1396 : !> \author tlaino
1397 : ! **************************************************************************************************
1398 11059 : SUBROUTINE create_interp_section(section)
1399 : TYPE(section_type), POINTER :: section
1400 :
1401 : TYPE(keyword_type), POINTER :: keyword
1402 : TYPE(section_type), POINTER :: print_key
1403 :
1404 11059 : CPASSERT(.NOT. ASSOCIATED(section))
1405 : CALL section_create(section, __LOCATION__, name="interpolator", &
1406 : description="kind of interpolation used between the multigrids", &
1407 11059 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1408 :
1409 11059 : NULLIFY (keyword, print_key)
1410 :
1411 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
1412 : description="The interpolator to use. SPLINE3 automatically enables commensurate grids.", &
1413 : usage="kind spline3", &
1414 : default_i_val=pw_interp, &
1415 : enum_c_vals=s2a("pw", "spline3"), &
1416 11059 : enum_i_vals=[pw_interp, spline3_pbc_interp])
1417 11059 : CALL section_add_keyword(section, keyword)
1418 11059 : CALL keyword_release(keyword)
1419 :
1420 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
1421 : description="if a non unrolled calculation is to be performed in parallel", &
1422 : usage="safe_computation OFF", &
1423 : default_l_val=.FALSE., &
1424 11059 : lone_keyword_l_val=.TRUE.)
1425 11059 : CALL section_add_keyword(section, keyword)
1426 11059 : CALL keyword_release(keyword)
1427 :
1428 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
1429 : description="the approximate inverse to use to get the starting point"// &
1430 : " for the linear solver of the spline3 methods", &
1431 : usage="aint_precond copy", &
1432 : default_i_val=precond_spl3_aint, &
1433 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1434 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1435 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1436 11059 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1437 11059 : CALL section_add_keyword(section, keyword)
1438 11059 : CALL keyword_release(keyword)
1439 :
1440 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
1441 : description="The preconditioner used"// &
1442 : " for the linear solver of the spline3 methods", &
1443 : usage="PRECOND copy", &
1444 : default_i_val=precond_spl3_3, &
1445 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1446 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1447 : enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1448 11059 : precond_spl3_1, precond_spl3_2, precond_spl3_3])
1449 11059 : CALL section_add_keyword(section, keyword)
1450 11059 : CALL keyword_release(keyword)
1451 :
1452 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
1453 : description="accuracy on the solution for spline3 the interpolators", &
1454 11059 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1455 11059 : CALL section_add_keyword(section, keyword)
1456 11059 : CALL keyword_release(keyword)
1457 :
1458 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
1459 : description="accuracy on the residual for spline3 the interpolators", &
1460 11059 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1461 11059 : CALL section_add_keyword(section, keyword)
1462 11059 : CALL keyword_release(keyword)
1463 :
1464 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
1465 : variants=['maxiter'], &
1466 : description="the maximum number of iterations", &
1467 22118 : usage="max_iter 200", default_i_val=100)
1468 11059 : CALL section_add_keyword(section, keyword)
1469 11059 : CALL keyword_release(keyword)
1470 :
1471 11059 : NULLIFY (print_key)
1472 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
1473 : description="if convergence information about the linear solver"// &
1474 : " of the spline methods should be printed", &
1475 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1476 : each_iter_values=[10], filename="__STD_OUT__", &
1477 11059 : add_last=add_last_numeric)
1478 11059 : CALL section_add_subsection(section, print_key)
1479 11059 : CALL section_release(print_key)
1480 :
1481 11059 : END SUBROUTINE create_interp_section
1482 :
1483 : ! **************************************************************************************************
1484 : !> \brief creates the sic (self interaction correction) section
1485 : !> \param section ...
1486 : !> \author fawzi
1487 : ! **************************************************************************************************
1488 1399 : SUBROUTINE create_sic_section(section)
1489 : TYPE(section_type), POINTER :: section
1490 :
1491 : TYPE(keyword_type), POINTER :: keyword
1492 :
1493 1399 : CPASSERT(.NOT. ASSOCIATED(section))
1494 : CALL section_create(section, __LOCATION__, name="sic", &
1495 : description="parameters for the self interaction correction", &
1496 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
1497 5596 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1498 :
1499 1399 : NULLIFY (keyword)
1500 :
1501 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
1502 : description="Scaling of the coulomb term in sic [experimental]", &
1503 : usage="SIC_SCALING_A 0.5", &
1504 : citations=[VandeVondele2005b], &
1505 2798 : default_r_val=1.0_dp)
1506 1399 : CALL section_add_keyword(section, keyword)
1507 1399 : CALL keyword_release(keyword)
1508 :
1509 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
1510 : description="Scaling of the xc term in sic [experimental]", &
1511 : usage="SIC_SCALING_B 0.5", &
1512 : citations=[VandeVondele2005b], &
1513 2798 : default_r_val=1.0_dp)
1514 1399 : CALL section_add_keyword(section, keyword)
1515 1399 : CALL keyword_release(keyword)
1516 :
1517 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
1518 : description="Method used to remove the self interaction", &
1519 : usage="SIC_METHOD MAURI_US", &
1520 : default_i_val=sic_none, &
1521 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1522 : enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1523 : enum_desc=s2a("Do not apply a sic correction", &
1524 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1525 : " on the spin density / doublet unpaired orbital", &
1526 : "Employ a (scaled) Perdew-Zunger expression"// &
1527 : " on the spin density / doublet unpaired orbital", &
1528 : "The average density correction", &
1529 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1530 5596 : citations=[VandeVondele2005b, Perdew1981, Avezac2005])
1531 1399 : CALL section_add_keyword(section, keyword)
1532 1399 : CALL keyword_release(keyword)
1533 :
1534 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
1535 : description="Type of orbitals treated with the SIC", &
1536 : usage="ORBITAL_SET ALL", &
1537 : default_i_val=sic_list_unpaired, &
1538 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
1539 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1540 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
1541 1399 : enum_i_vals=[sic_list_unpaired, sic_list_all])
1542 1399 : CALL section_add_keyword(section, keyword)
1543 1399 : CALL keyword_release(keyword)
1544 :
1545 1399 : END SUBROUTINE create_sic_section
1546 :
1547 : ! **************************************************************************************************
1548 : !> \brief creates the low spin roks section
1549 : !> \param section ...
1550 : !> \author Joost VandeVondele
1551 : ! **************************************************************************************************
1552 1399 : SUBROUTINE create_low_spin_roks_section(section)
1553 : TYPE(section_type), POINTER :: section
1554 :
1555 : TYPE(keyword_type), POINTER :: keyword
1556 :
1557 1399 : CPASSERT(.NOT. ASSOCIATED(section))
1558 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
1559 : description="Specify the details of the low spin ROKS method. "// &
1560 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1561 : " with a energy scaling factor, and a prescription of the spin state.", &
1562 1399 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1563 :
1564 1399 : NULLIFY (keyword)
1565 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
1566 : description="The scaling factors for each term added to the total energy. "// &
1567 : "This list should contain one number for each term added to the total energy.", &
1568 : usage="ENERGY_SCALING 1.0 -1.0 ", &
1569 1399 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
1570 1399 : CALL section_add_keyword(section, keyword)
1571 1399 : CALL keyword_release(keyword)
1572 : CALL keyword_create( &
1573 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
1574 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1575 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
1576 : usage="SPIN_CONFIGURATION 1 2", &
1577 1399 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1578 1399 : CALL section_add_keyword(section, keyword)
1579 1399 : CALL keyword_release(keyword)
1580 :
1581 1399 : END SUBROUTINE create_low_spin_roks_section
1582 :
1583 : ! **************************************************************************************************
1584 : !> \brief ...
1585 : !> \param section ...
1586 : ! **************************************************************************************************
1587 1399 : SUBROUTINE create_rtp_section(section)
1588 : TYPE(section_type), POINTER :: section
1589 :
1590 : TYPE(keyword_type), POINTER :: keyword
1591 : TYPE(section_type), POINTER :: print_key, print_section, subsection
1592 :
1593 1399 : NULLIFY (keyword)
1594 1399 : CPASSERT(.NOT. ASSOCIATED(section))
1595 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
1596 : description="Parameters needed to set up the real time propagation"// &
1597 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
1598 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
1599 4197 : citations=[Kunert2003, Andermatt2016])
1600 :
1601 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1602 : description="Maximal number of iterations for the self consistent propagator loop.", &
1603 : usage="MAX_ITER 10", &
1604 1399 : default_i_val=10)
1605 1399 : CALL section_add_keyword(section, keyword)
1606 1399 : CALL keyword_release(keyword)
1607 :
1608 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1609 : description="Convergence criterion for the self consistent propagator loop.", &
1610 : usage="EPS_ITER 1.0E-5", &
1611 1399 : default_r_val=1.0E-7_dp)
1612 1399 : CALL section_add_keyword(section, keyword)
1613 1399 : CALL keyword_release(keyword)
1614 :
1615 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
1616 : description="Speciefies how many steps will be used for extrapolation. "// &
1617 : "One will be always used which is means X(t+dt)=X(t)", &
1618 : usage="ASPC_ORDER 3", &
1619 1399 : default_i_val=3)
1620 1399 : CALL section_add_keyword(section, keyword)
1621 1399 : CALL keyword_release(keyword)
1622 :
1623 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
1624 : description="Which method should be used to calculate the exponential"// &
1625 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1626 : "and ARNOLDI otherwise.", &
1627 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1628 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1629 : enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1630 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1631 : " with a taylor expansion of the exponential.", &
1632 : "uses scaling and squaring together with the pade approximation", &
1633 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1634 : "combination with Crank Nicholson or density propagation", &
1635 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1636 : " only works for density propagation", &
1637 : "Uses diagonalisation of the exponent matrices to determine the "// &
1638 1399 : "matrix exponential exactly. Only implemented for GWBSE."))
1639 1399 : CALL section_add_keyword(section, keyword)
1640 1399 : CALL keyword_release(keyword)
1641 :
1642 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
1643 : description="The density matrix is propagated instead of the molecular orbitals. "// &
1644 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1645 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1646 : usage="DENSITY_PROPAGATION .TRUE.", &
1647 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1648 1399 : CALL section_add_keyword(section, keyword)
1649 1399 : CALL keyword_release(keyword)
1650 :
1651 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
1652 : description="Speciefies how many iteration steps will be done without "// &
1653 : "a check for self consistency. Can save some time in big calculations.", &
1654 : usage="SC_CHECK_START 3", &
1655 1399 : default_i_val=0)
1656 1399 : CALL section_add_keyword(section, keyword)
1657 1399 : CALL keyword_release(keyword)
1658 :
1659 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
1660 : description="Accuracy for the taylor and pade approximation. "// &
1661 : "This is only an upper bound bound since the norm used for the guess "// &
1662 : "is an upper bound for the needed one.", &
1663 : usage="EXP_ACCURACY 1.0E-6", &
1664 1399 : default_r_val=1.0E-9_dp)
1665 1399 : CALL section_add_keyword(section, keyword)
1666 1399 : CALL keyword_release(keyword)
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
1669 : description="Which propagator should be used for the orbitals", &
1670 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1671 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
1672 : enum_i_vals=[do_etrs, do_cn, do_em], &
1673 : enum_desc=s2a("enforced time reversible symmetry", &
1674 : "Crank Nicholson propagator", &
1675 1399 : "Exponential midpoint propagator"))
1676 1399 : CALL section_add_keyword(section, keyword)
1677 1399 : CALL keyword_release(keyword)
1678 :
1679 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
1680 : description="Controls the initial WFN used for propagation. "// &
1681 : "Note that some energy contributions may not be "// &
1682 : "initialized in the restart cases, for instance "// &
1683 : "electronic entropy energy in the case of smearing.", &
1684 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1685 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1686 : enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1687 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
1688 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1689 : " if electronic constraints or restraints are used in the previous calculation, "// &
1690 : "since these do not work in the rtp scheme.", &
1691 1399 : "use the wavefunction of a real time propagation/ehrenfest run"))
1692 1399 : CALL section_add_keyword(section, keyword)
1693 1399 : CALL keyword_release(keyword)
1694 :
1695 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
1696 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1697 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1698 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1699 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1700 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1701 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
1702 : usage="APPLY_WFN_MIX_INIT_RESTART", &
1703 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1704 1399 : CALL section_add_keyword(section, keyword)
1705 1399 : CALL keyword_release(keyword)
1706 :
1707 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
1708 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1709 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1710 : usage="APPLY_DELTA_PULSE", &
1711 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1712 1399 : CALL section_add_keyword(section, keyword)
1713 1399 : CALL keyword_release(keyword)
1714 :
1715 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
1716 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1717 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1718 : usage="APPLY_DELTA_PULSE_MAG", &
1719 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1720 1399 : CALL section_add_keyword(section, keyword)
1721 1399 : CALL keyword_release(keyword)
1722 :
1723 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
1724 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1725 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1726 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1727 : usage="VELOCITY_GAUGE T", &
1728 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1729 1399 : CALL section_add_keyword(section, keyword)
1730 1399 : CALL keyword_release(keyword)
1731 :
1732 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
1733 : description="Define gauge origin for magnetic perturbation", &
1734 : usage="GAUGE_ORIG COM", &
1735 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1736 : enum_desc=s2a("Use Center of Mass", &
1737 : "Use Center of Atomic Charges", &
1738 : "Use User Defined Point (Keyword:REF_POINT)", &
1739 : "Use Origin of Coordinate System"), &
1740 : enum_i_vals=[use_mom_ref_com, &
1741 : use_mom_ref_coac, &
1742 : use_mom_ref_user, &
1743 : use_mom_ref_zero], &
1744 1399 : default_i_val=use_mom_ref_com)
1745 1399 : CALL section_add_keyword(section, keyword)
1746 1399 : CALL keyword_release(keyword)
1747 :
1748 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
1749 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1750 : usage="GAUGE_ORIG_MANUAL x y z", &
1751 : repeats=.FALSE., &
1752 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1753 : type_of_var=real_t, &
1754 1399 : unit_str='bohr')
1755 1399 : CALL section_add_keyword(section, keyword)
1756 1399 : CALL keyword_release(keyword)
1757 :
1758 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
1759 : description="apply gauge transformed non-local potential term"// &
1760 : " only affects VELOCITY_GAUGE=.TRUE.", &
1761 : usage="VG_COM_NL T", &
1762 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1763 1399 : CALL section_add_keyword(section, keyword)
1764 1399 : CALL keyword_release(keyword)
1765 :
1766 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
1767 : description="Include non-local commutator for periodic delta pulse."// &
1768 : " only affects PERIODIC=.TRUE.", &
1769 : usage="COM_NL", &
1770 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1771 1399 : CALL section_add_keyword(section, keyword)
1772 1399 : CALL keyword_release(keyword)
1773 :
1774 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
1775 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1776 : " This corresponds to a 1st order perturbation in the length gauge."// &
1777 : " Note that this is NOT compatible with a periodic calculation!"// &
1778 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1779 : usage="LEN_REP T", &
1780 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1781 1399 : CALL section_add_keyword(section, keyword)
1782 1399 : CALL keyword_release(keyword)
1783 :
1784 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1785 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1786 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1787 : " the initial wfn with the velocity operator as perturbation."// &
1788 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1789 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1790 : " and not for restarts (RT_RESTART).", &
1791 : usage="PERIODIC", &
1792 1399 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1793 1399 : CALL section_add_keyword(section, keyword)
1794 1399 : CALL keyword_release(keyword)
1795 :
1796 : CALL keyword_create(keyword, __LOCATION__, name="LOCALIZE", &
1797 : description="Localise the Molecular orbitals each n steps "// &
1798 : "real-time propagated TDDFT, 0 means never localise", &
1799 1399 : usage="LOCALIZE", default_i_val=0)
1800 1399 : CALL section_add_keyword(section, keyword)
1801 1399 : CALL keyword_release(keyword)
1802 :
1803 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
1804 : description="Direction of the applied electric field. The k vector is given as"// &
1805 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1806 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1807 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1808 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1809 1399 : type_of_var=integer_t)
1810 1399 : CALL section_add_keyword(section, keyword)
1811 1399 : CALL keyword_release(keyword)
1812 :
1813 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
1814 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1815 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1816 : " applied electric field in atomic units.", &
1817 1399 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1818 1399 : CALL section_add_keyword(section, keyword)
1819 1399 : CALL keyword_release(keyword)
1820 :
1821 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
1822 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1823 : " of the integrals, balanced with respect to the in core steps.", &
1824 : usage="HFX_BALANCE_IN_CORE", &
1825 1399 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1826 1399 : CALL section_add_keyword(section, keyword)
1827 1399 : CALL keyword_release(keyword)
1828 :
1829 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
1830 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
1831 : " step in density propagation", &
1832 1399 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1833 1399 : CALL section_add_keyword(section, keyword)
1834 1399 : CALL keyword_release(keyword)
1835 :
1836 : CALL keyword_create( &
1837 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
1838 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1839 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1840 : " reduced for these calculations.", &
1841 1399 : usage="ACCURACY_REFINEMENT", default_i_val=100)
1842 1399 : CALL section_add_keyword(section, keyword)
1843 1399 : CALL keyword_release(keyword)
1844 :
1845 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
1846 : description="Threshold after which McWeeny is terminated", &
1847 : usage="MCWEENY_EPS 0.00001", &
1848 1399 : default_r_val=0.0_dp)
1849 1399 : CALL section_add_keyword(section, keyword)
1850 1399 : CALL keyword_release(keyword)
1851 :
1852 1399 : NULLIFY (print_section)
1853 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
1854 : description="Section of possible print options for an RTP runs", &
1855 1399 : repeats=.FALSE.)
1856 :
1857 1399 : NULLIFY (print_key)
1858 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1859 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
1860 1399 : print_level=low_print_level, filename="__STD_OUT__")
1861 1399 : CALL section_add_subsection(print_section, print_key)
1862 1399 : CALL section_release(print_key)
1863 :
1864 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1865 : description="Controls the dumping of the MO restart file during rtp. "// &
1866 : "By default keeps a short history of three restarts. "// &
1867 : "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1868 : "density matrix.", &
1869 : print_level=low_print_level, common_iter_levels=3, &
1870 : each_iter_names=s2a("MD"), each_iter_values=[20], &
1871 1399 : add_last=add_last_numeric, filename="RESTART")
1872 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1873 : description="Specifies the maximum number of backup copies.", &
1874 : usage="BACKUP_COPIES {int}", &
1875 1399 : default_i_val=1)
1876 1399 : CALL section_add_keyword(print_key, keyword)
1877 1399 : CALL keyword_release(keyword)
1878 1399 : CALL section_add_subsection(print_section, print_key)
1879 1399 : CALL section_release(print_key)
1880 :
1881 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
1882 : description="Dumps unique MO restart files during the run keeping all of them. "// &
1883 : "In density propagation it dumps the density matrix instead", &
1884 : print_level=low_print_level, common_iter_levels=0, &
1885 : each_iter_names=s2a("MD"), &
1886 : each_iter_values=[500], &
1887 1399 : filename="RESTART")
1888 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1889 : description="Specifies the maximum number of backup copies.", &
1890 : usage="BACKUP_COPIES {int}", &
1891 1399 : default_i_val=1)
1892 1399 : CALL section_add_keyword(print_key, keyword)
1893 1399 : CALL keyword_release(keyword)
1894 1399 : CALL section_add_subsection(print_section, print_key)
1895 1399 : CALL section_release(print_key)
1896 :
1897 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
1898 : description="Print the time-dependent field applied during an EMD simulation in "// &
1899 : "atomic unit.", &
1900 : print_level=high_print_level, common_iter_levels=1, &
1901 : each_iter_names=s2a("MD"), &
1902 : each_iter_values=[1], &
1903 1399 : filename="FIELD")
1904 1399 : CALL section_add_subsection(print_section, print_key)
1905 1399 : CALL section_release(print_key)
1906 :
1907 1399 : CALL create_projection_rtp_section(print_key)
1908 1399 : CALL section_add_subsection(print_section, print_key)
1909 1399 : CALL section_release(print_key)
1910 :
1911 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_INT", &
1912 : description="Print the integral of the current density (only if the"// &
1913 : " imaginary part of the density is NOT zero.", &
1914 : print_level=high_print_level, common_iter_levels=1, &
1915 : each_iter_names=s2a("MD"), &
1916 : each_iter_values=[1], &
1917 1399 : filename="rtp_j_int")
1918 1399 : CALL section_add_subsection(print_section, print_key)
1919 1399 : CALL section_release(print_key)
1920 :
1921 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
1922 : description="Print the current during an EMD simulation to cube files.", &
1923 : print_level=high_print_level, common_iter_levels=0, &
1924 : each_iter_names=s2a("MD"), &
1925 : each_iter_values=[20], &
1926 1399 : filename="current")
1927 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1928 : description="Specifies the maximum number of backup copies.", &
1929 : usage="BACKUP_COPIES {int}", &
1930 1399 : default_i_val=1)
1931 1399 : CALL section_add_keyword(print_key, keyword)
1932 1399 : CALL keyword_release(keyword)
1933 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1934 : description="The stride (X,Y,Z) used to write the cube file "// &
1935 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1936 : " 1 number valid for all components.", &
1937 1399 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1938 1399 : CALL section_add_keyword(print_key, keyword)
1939 1399 : CALL keyword_release(keyword)
1940 :
1941 1399 : CALL section_add_subsection(print_section, print_key)
1942 1399 : CALL section_release(print_key)
1943 :
1944 : ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1945 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DENSITY_MATRIX", &
1946 : description="Prints the density matrix at iterations in clear text to a file", &
1947 : print_level=high_print_level, common_iter_levels=0, &
1948 : each_iter_names=s2a("MD"), &
1949 : each_iter_values=[1], &
1950 1399 : filename="rho")
1951 1399 : CALL section_add_subsection(print_section, print_key)
1952 1399 : CALL section_release(print_key)
1953 : ! Marek : Moments ASCII print
1954 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS", &
1955 : description="Prints the time-dependent electronic moments at "// &
1956 : "iterations in clear text to a file.", &
1957 : print_level=high_print_level, common_iter_levels=1, &
1958 : each_iter_names=s2a("MD"), &
1959 : each_iter_values=[1], &
1960 1399 : filename="__STD_OUT__")
1961 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
1962 : variants=s2a("REF"), &
1963 : description="Define the reference point for the calculation of the electrostatic moment.", &
1964 : usage="REFERENCE COM", &
1965 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1966 : enum_desc=s2a("Use Center of Mass", &
1967 : "Use Center of Atomic Charges", &
1968 : "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1969 : "Use Origin of Coordinate System"), &
1970 : enum_i_vals=[use_mom_ref_com, &
1971 : use_mom_ref_coac, &
1972 : use_mom_ref_user, &
1973 : use_mom_ref_zero], &
1974 1399 : default_i_val=use_mom_ref_coac)
1975 1399 : CALL section_add_keyword(print_key, keyword)
1976 1399 : CALL keyword_release(keyword)
1977 :
1978 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
1979 : variants=s2a("REF_POINT"), &
1980 : description="Fixed reference point for the calculations of the electrostatic moment.", &
1981 : usage="REFERENCE_POINT x y z", &
1982 : repeats=.FALSE., &
1983 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1984 : type_of_var=real_t, &
1985 1399 : unit_str='angstrom')
1986 1399 : CALL section_add_keyword(print_key, keyword)
1987 1399 : CALL keyword_release(keyword)
1988 1399 : CALL section_add_subsection(print_section, print_key)
1989 1399 : CALL section_release(print_key)
1990 : ! Marek : Fourier transform of MOMENTS ASCII print
1991 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS_FT", &
1992 : description="Prints the calculated Fourier transform of "// &
1993 : "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1994 : "can be supplied with starting time.", &
1995 : print_level=medium_print_level, common_iter_levels=0, &
1996 : each_iter_names=s2a("MD"), &
1997 : each_iter_values=[1], &
1998 1399 : filename="MOMENTS_FT")
1999 1399 : CALL section_add_subsection(print_section, print_key)
2000 1399 : CALL section_release(print_key)
2001 : ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
2002 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLARIZABILITY", &
2003 : description="Prints the chosen element of the energy dependent polarizability tensor "// &
2004 : "to a specified file. The tensor is calculated as ratio of "// &
2005 : "Fourier transform of the dipole "// &
2006 : "moment trace and Fourier transform of the applied field "// &
2007 : "(for delta kick, constant real field is applied.", &
2008 : print_level=medium_print_level, common_iter_levels=0, &
2009 : each_iter_names=s2a("MD"), &
2010 : each_iter_values=[1], &
2011 1399 : filename="POLARIZABILITY")
2012 : CALL keyword_create(keyword, __LOCATION__, "ELEMENT", &
2013 : description="Specifies the element of polarizability which is to be printed out "// &
2014 : "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
2015 : "the optimal values - for applied electric field (both delta pulse and RT field) "// &
2016 : "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
2017 1399 : type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.)
2018 1399 : CALL section_add_keyword(print_key, keyword)
2019 1399 : CALL keyword_release(keyword)
2020 1399 : CALL section_add_subsection(print_section, print_key)
2021 1399 : CALL section_release(print_key)
2022 : ! Liouvillian eigenvalue diagnostic (linearized RT-BSE, TDA only)
2023 : CALL cp_print_key_section_create(print_key, __LOCATION__, "LIOUVILLIAN_EIG", &
2024 : description="Prints the eigenvalues of the linearized RT-BSE "// &
2025 : "Liouvillian on the OV subspace, computed once at job init from a "// &
2026 : "matrix-free probe of the kernel (no time propagation). In TDA this "// &
2027 : "equals the Casida-A eigenvalue problem and gives a broadening-free, "// &
2028 : "finite-time-free correctness check against bse_full.F. "// &
2029 : "Activated by RTBSE%DIAGNOSE_LIOUVILLIAN_EIG. Output lists "// &
2030 : "eigenvalues in atomic units and eV.", &
2031 : print_level=medium_print_level, common_iter_levels=0, &
2032 : each_iter_names=s2a("MD"), &
2033 : each_iter_values=[1], &
2034 1399 : filename="LIOUVILLIAN_EIG")
2035 1399 : CALL section_add_subsection(print_section, print_key)
2036 1399 : CALL section_release(print_key)
2037 :
2038 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
2039 : description="Print the energy constituents (relevant to RTP) which make up "// &
2040 : "the Total Energy", &
2041 : print_level=high_print_level, common_iter_levels=1, &
2042 : each_iter_names=s2a("MD"), &
2043 : each_iter_values=[1], &
2044 1399 : filename="rtp")
2045 1399 : CALL section_add_subsection(print_section, print_key)
2046 1399 : CALL section_release(print_key)
2047 :
2048 1399 : CALL section_add_subsection(section, print_section)
2049 1399 : CALL section_release(print_section)
2050 :
2051 : ! RTBSE subsection
2052 1399 : NULLIFY (subsection)
2053 1399 : CALL create_rtbse_section(subsection)
2054 1399 : CALL section_add_subsection(section, subsection)
2055 1399 : CALL section_release(subsection)
2056 : ! FT subsection
2057 1399 : CALL create_ft_section(subsection)
2058 1399 : CALL section_add_subsection(section, subsection)
2059 1399 : CALL section_release(subsection)
2060 :
2061 1399 : END SUBROUTINE create_rtp_section
2062 : ! **************************************************************************************************
2063 : !> \brief Creates the subsection for specialized options of RTBSE code
2064 : !> \param section The created RTBSE section
2065 : !> \author Stepan Marek
2066 : ! **************************************************************************************************
2067 1399 : SUBROUTINE create_rtbse_section(section)
2068 : TYPE(section_type), POINTER :: section
2069 :
2070 : TYPE(keyword_type), POINTER :: keyword
2071 :
2072 1399 : NULLIFY (keyword)
2073 1399 : CPASSERT(.NOT. ASSOCIATED(section))
2074 :
2075 : CALL section_create(section, __LOCATION__, name="RTBSE", &
2076 : description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
2077 : "Note that running RTBSE requires previous low-scaling "// &
2078 : "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
2079 : "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
2080 : "deallocation errors. More details (including description of output files) is available in "// &
2081 : "the [methods](../../../../methods/properties/optical/rtbse) section of the documentation.", &
2082 2798 : repeats=.FALSE., citations=[Marek2025])
2083 :
2084 : ! Marek : Controlling flow to RTBSE
2085 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
2086 : description="Which method is used for the time propagation of electronic structure. "// &
2087 : "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2088 : "Green's function instead of density matrix/molecular orbitals.", &
2089 : usage="&RTBSE TDDFT", &
2090 : default_i_val=rtp_method_tddft, &
2091 : lone_keyword_i_val=rtp_method_bse, &
2092 : enum_c_vals=s2a("TDDFT", "RTBSE"), &
2093 : enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2094 : enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2095 1399 : "Use RT-BSE for Green's function propagation"))
2096 1399 : CALL section_add_keyword(section, keyword)
2097 1399 : CALL keyword_release(keyword)
2098 :
2099 : ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2100 : CALL keyword_create(keyword, __LOCATION__, name="RTBSE_HAMILTONIAN", &
2101 : description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2102 : " in the Green's propagator.", &
2103 : usage="RTBSE_HAMILTONIAN GW", &
2104 : default_i_val=rtp_bse_ham_gw, &
2105 : enum_c_vals=s2a("KS", "GW"), &
2106 : enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_gw], &
2107 : enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's function propagation.", &
2108 : "Use GW Hamiltonian for Green's function propagation. The GW "// &
2109 1399 : "eigenvalues from the highest-level GW flavor will be picked."))
2110 1399 : CALL section_add_keyword(section, keyword)
2111 1399 : CALL keyword_release(keyword)
2112 :
2113 : ! Switch for linearized rtbse propagation
2114 : CALL keyword_create(keyword, __LOCATION__, name="LINEARIZED_BSE_PROPAGATION", &
2115 : variants=s2a("LRRTBSE"), &
2116 : description="Linearizes the BSE propagation", &
2117 : usage="LINEARIZED_BSE_PROPAGATION .T.", &
2118 : default_l_val=.FALSE., &
2119 1399 : lone_keyword_l_val=.TRUE.)
2120 1399 : CALL section_add_keyword(section, keyword)
2121 1399 : CALL keyword_release(keyword)
2122 :
2123 : ! Energy cutoff (occupied) for active MO window in linearized RT-BSE
2124 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_OCC", &
2125 : description="Energy cutoff (relative to HOMO) defining the lowest "// &
2126 : "occupied molecular orbital included in the active MO window of the "// &
2127 : "linearized RT-BSE propagation. Only used when "// &
2128 : "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2129 : "occupied truncation.", &
2130 : usage="ENERGY_CUTOFF_OCC 5.0", &
2131 : unit_str="eV", &
2132 1399 : default_r_val=-1.0_dp/evolt)
2133 1399 : CALL section_add_keyword(section, keyword)
2134 1399 : CALL keyword_release(keyword)
2135 :
2136 : ! Energy cutoff (empty) for active MO window in linearized RT-BSE
2137 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_CUTOFF_EMPTY", &
2138 : description="Energy cutoff (relative to LUMO) defining the highest "// &
2139 : "virtual molecular orbital included in the active MO window of the "// &
2140 : "linearized RT-BSE propagation. Only used when "// &
2141 : "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2142 : "virtual truncation.", &
2143 : usage="ENERGY_CUTOFF_EMPTY 5.0", &
2144 : unit_str="eV", &
2145 1399 : default_r_val=-1.0_dp/evolt)
2146 1399 : CALL section_add_keyword(section, keyword)
2147 1399 : CALL keyword_release(keyword)
2148 :
2149 : CALL keyword_create(keyword, __LOCATION__, name="ENFORCE_MAX_DT", &
2150 : description="For linearized RT-BSE, recompute TIMESTEP and STEPS so the same total "// &
2151 : "propagation time is covered with the largest timestep that does not exceed the "// &
2152 : "estimated RK4 stability limit.", &
2153 : usage="ENFORCE_MAX_DT", &
2154 : default_l_val=.FALSE., &
2155 1399 : lone_keyword_l_val=.TRUE.)
2156 1399 : CALL section_add_keyword(section, keyword)
2157 1399 : CALL keyword_release(keyword)
2158 :
2159 : ! Tamm-Dancoff approximation for the linearized RT-BSE kernel
2160 : CALL keyword_create(keyword, __LOCATION__, name="TDA", &
2161 : description="Apply the Tamm-Dancoff approximation to the linearized RT-BSE kernel: "// &
2162 : "the Hartree and screened-exchange contributions are restricted so that the OV and VO "// &
2163 : "blocks of the density response remain decoupled (i.e. only A-block coupling is kept, "// &
2164 : "B-block coupling is dropped). Only effective when "// &
2165 : "LINEARIZED_BSE_PROPAGATION=.TRUE..", &
2166 : usage="TDA", &
2167 : default_l_val=.FALSE., &
2168 1399 : lone_keyword_l_val=.TRUE.)
2169 1399 : CALL section_add_keyword(section, keyword)
2170 1399 : CALL keyword_release(keyword)
2171 :
2172 : ! First-peak shift for the TDA path
2173 : CALL keyword_create(keyword, __LOCATION__, name="TDA_SHIFT_TO_FIRST_PEAK", &
2174 : description="For the linearized RT-BSE TDA path, shift the active-MO single-particle "// &
2175 : "diagonals by +Omega_0/2 (occupied) and -Omega_0/2 (virtual) with "// &
2176 : "Omega_0 = eps_min_ai, so the lowest active OV mode oscillates at zero frequency "// &
2177 : "in the rotating frame (RK4-exact for peak 1). omega_max becomes the full active "// &
2178 : "OV width Delta = eps_max_ai - eps_min_ai. The rotation is undone at I/O so "// &
2179 : "observables remain in the lab frame. Only effective when TDA=.TRUE.. "// &
2180 : "Use with caution, additional convergence checks w.r.t. dt needed.", &
2181 : usage="TDA_SHIFT_TO_FIRST_PEAK", &
2182 : default_l_val=.FALSE., &
2183 1399 : lone_keyword_l_val=.TRUE.)
2184 1399 : CALL section_add_keyword(section, keyword)
2185 1399 : CALL keyword_release(keyword)
2186 :
2187 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_DISABLE_HARTREE", &
2188 : description="Debug option for linearized RT-BSE: disables the Hartree kernel in both "// &
2189 : "the static reference initialization and the propagation. The Coulomb RI setup is "// &
2190 : "still built so the run stays internally consistent.", &
2191 : usage="DEBUG_DISABLE_HARTREE", &
2192 : default_l_val=.FALSE., &
2193 1399 : lone_keyword_l_val=.TRUE.)
2194 1399 : CALL section_add_keyword(section, keyword)
2195 1399 : CALL keyword_release(keyword)
2196 :
2197 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL_RI", &
2198 : description="Select the RI framework used to evaluate the linearized RT-BSE "// &
2199 : "Hartree and screened-exchange kernels (propagation and reference). "// &
2200 : "DEFAULT infers from the GW flavor: RI-RS if the GW_RI_RS section was active, "// &
2201 : "AO-RI otherwise. RS/AO force that framework regardless of how GW was run. The "// &
2202 : "RI-RS grid (mat_phi_mu_l, mat_Z_lP) and the V_grid/W0_grid kernels are built on "// &
2203 : "demand. RI-RS is implemented for linearized RT-BSE only; for full RT-BSE an "// &
2204 : "explicit RS is overridden to AO with a warning.", &
2205 : usage="KERNEL_RI RS", &
2206 : enum_c_vals=s2a("DEFAULT", "RS", "AO"), &
2207 : enum_i_vals=[rtp_bse_kernel_ri_default, rtp_bse_kernel_ri_rs, rtp_bse_kernel_ri_ao], &
2208 : enum_desc=s2a("Infer from the GW flavor (GW_RI_RS active -> RS, else AO).", &
2209 : "Real-space RI grid kernels (linearized RT-BSE only).", &
2210 : "AO-RI kernels."), &
2211 1399 : default_i_val=rtp_bse_kernel_ri_default, n_var=1)
2212 1399 : CALL section_add_keyword(section, keyword)
2213 1399 : CALL keyword_release(keyword)
2214 :
2215 : CALL keyword_create(keyword, __LOCATION__, name="DEBUG_DISABLE_SEX", &
2216 : description="Debug option for linearized RT-BSE: disables the screened-exchange kernel "// &
2217 : "in both the static reference initialization and the propagation.", &
2218 : usage="DEBUG_DISABLE_SEX", &
2219 : default_l_val=.FALSE., &
2220 1399 : lone_keyword_l_val=.TRUE.)
2221 1399 : CALL section_add_keyword(section, keyword)
2222 1399 : CALL keyword_release(keyword)
2223 :
2224 : ! Liouvillian eigenvalue diagnostic (matrix-free probe at init; TDA + ABBA)
2225 : CALL keyword_create(keyword, __LOCATION__, name="DIAGNOSE_LIOUVILLIAN_EIG", &
2226 : description="Diagnostic for linearized RT-BSE: at job initialization, build the "// &
2227 : "Liouvillian on the OV subspace by probing the kernel routine with canonical OV basis "// &
2228 : "vectors, then diagonalize. In TDA this equals the Casida-A eigenvalue problem, giving a "// &
2229 : "broadening-free, finite-time-free correctness check against bse_full.F. "// &
2230 : "In ABBA it builds and diagonalizes the full coupled (A, B) Liouvillian via the "// &
2231 : "Furche reduction. "// &
2232 : "Output is controlled by the LIOUVILLIAN_EIG print key in the parent "// &
2233 : "&REAL_TIME_PROPAGATION%&PRINT section.", &
2234 : usage="DIAGNOSE_LIOUVILLIAN_EIG", &
2235 : default_l_val=.FALSE., &
2236 1399 : lone_keyword_l_val=.TRUE.)
2237 1399 : CALL section_add_keyword(section, keyword)
2238 1399 : CALL keyword_release(keyword)
2239 :
2240 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_RHO", &
2241 : description="RI-RS linearized RT-BSE: block-filter threshold on the propagated "// &
2242 : "response density Delta-rho (AO). Applied upstream of the projection the "// &
2243 : "Hartree shares, so it cuts the SEX kernel and the Hartree response alike. "// &
2244 : "Absolute, so its strength is the ratio to the Delta-rho scale.", &
2245 : usage="EPS_FILTER_RHO 1.0E-6", &
2246 1399 : default_r_val=-1.0_dp)
2247 1399 : CALL section_add_keyword(section, keyword)
2248 1399 : CALL keyword_release(keyword)
2249 :
2250 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS_W0", &
2251 : description="RI-RS linearized RT-BSE: real-space truncation radius for the "// &
2252 : "grid-basis screened interaction W0. Grid block pairs whose centroids lie "// &
2253 : "further apart are dropped at build, and the per-step SEX grid transient is "// &
2254 : "built into the same pattern. Affects the BSE kernel only, not the GW "// &
2255 : "quasiparticle energies and not the Hartree response. Requires a "// &
2256 : "non-periodic cell. Zero or negative disables the truncation.", &
2257 : usage="CUTOFF_RADIUS_W0 30.0", &
2258 : default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2259 1399 : type_of_var=real_t, unit_str="angstrom")
2260 1399 : CALL section_add_keyword(section, keyword)
2261 1399 : CALL keyword_release(keyword)
2262 :
2263 1399 : END SUBROUTINE create_rtbse_section
2264 : ! **************************************************************************************************
2265 : !> \brief Creates the subsection for Fourier transform options applicable to RTP output
2266 : !> \param ft_section The created FT section
2267 : !> \date 11.2025
2268 : !> \author Stepan Marek
2269 : ! **************************************************************************************************
2270 1399 : SUBROUTINE create_ft_section(ft_section)
2271 : TYPE(section_type), POINTER :: ft_section
2272 :
2273 : TYPE(keyword_type), POINTER :: keyword
2274 : TYPE(section_type), POINTER :: subsection
2275 :
2276 1399 : CPASSERT(.NOT. ASSOCIATED(ft_section))
2277 :
2278 : ! Create the section itself
2279 : CALL section_create(ft_section, __LOCATION__, &
2280 : name="FT", &
2281 : description="Define parameters for Fourier transforms used in RTP outputs.", &
2282 1399 : repeats=.FALSE.)
2283 :
2284 : ! Start time keyword
2285 1399 : NULLIFY (keyword)
2286 : CALL keyword_create(keyword, __LOCATION__, "START_TIME", &
2287 : description="The starting time from which damping is applied and from which on the trace is "// &
2288 : "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2289 : "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2290 : "one can specify the center of the pulse as the starting point.", &
2291 : type_of_var=real_t, &
2292 : unit_str="fs", &
2293 1399 : default_r_val=0.0_dp)
2294 1399 : CALL section_add_keyword(ft_section, keyword)
2295 1399 : CALL keyword_release(keyword)
2296 :
2297 : ! Damping keyword
2298 : CALL keyword_create(keyword, __LOCATION__, "DAMPING", &
2299 : description="Numerical Fourier transform (required for calculation of "// &
2300 : "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2301 : "when the final time trace values are far away from zero. "// &
2302 : "This keyword controls the exponential damping added to the Fourier transform "// &
2303 : "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2304 : "For negative values (the default), calculates the damping at the run time so that the last point "// &
2305 : "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2306 : "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2307 : "the damping is not applied.", &
2308 : type_of_var=real_t, &
2309 : unit_str="fs", &
2310 1399 : default_r_val=-1.0_dp/femtoseconds)
2311 1399 : CALL section_add_keyword(ft_section, keyword)
2312 1399 : CALL keyword_release(keyword)
2313 :
2314 : ! Create the Padé subsection
2315 1399 : NULLIFY (subsection)
2316 : CALL section_create(subsection, __LOCATION__, name="PADE", &
2317 : description="Defines the parameters for the Padé interpolation of the "// &
2318 : "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2319 1399 : repeats=.FALSE.)
2320 :
2321 : ! Explicit presence of the section turns on the Padé interpolation
2322 : CALL keyword_create(keyword, __LOCATION__, "_SECTION_PARAMETERS_", &
2323 : description="Turns on the Padé interpolation", &
2324 : type_of_var=logical_t, &
2325 : default_l_val=.FALSE., &
2326 1399 : lone_keyword_l_val=.TRUE.)
2327 1399 : CALL section_add_keyword(subsection, keyword)
2328 1399 : CALL keyword_release(keyword)
2329 :
2330 : ! Minimum interpolated energy
2331 : CALL keyword_create(keyword, __LOCATION__, "E_MIN", &
2332 : description="The minimum energy of the Padé interpolation output.", &
2333 : type_of_var=real_t, &
2334 : unit_str="eV", &
2335 1399 : default_r_val=0.0_dp)
2336 1399 : CALL section_add_keyword(subsection, keyword)
2337 1399 : CALL keyword_release(keyword)
2338 :
2339 : ! Maximum interpolated energy
2340 : CALL keyword_create(keyword, __LOCATION__, "E_MAX", &
2341 : description="The maximum energy of the Padé interpolation output.", &
2342 : type_of_var=real_t, &
2343 : unit_str="eV", &
2344 1399 : default_r_val=100.0_dp)
2345 1399 : CALL section_add_keyword(subsection, keyword)
2346 1399 : CALL keyword_release(keyword)
2347 :
2348 : ! Energy resolution
2349 : CALL keyword_create(keyword, __LOCATION__, "E_STEP", &
2350 : description="The energy resolution of the Padé interpolation output.", &
2351 : type_of_var=real_t, &
2352 : unit_str="eV", &
2353 1399 : default_r_val=0.02_dp/evolt)
2354 1399 : CALL section_add_keyword(subsection, keyword)
2355 1399 : CALL keyword_release(keyword)
2356 :
2357 : ! Minimum fitting energy
2358 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MIN", &
2359 : description="The lower boundary in energy for the points "// &
2360 : "used in the fitting of Padé parameters. If negative, uses "// &
2361 : "value of E_MIN (default).", &
2362 : type_of_var=real_t, &
2363 : unit_str="eV", &
2364 1399 : default_r_val=-1.0_dp)
2365 1399 : CALL section_add_keyword(subsection, keyword)
2366 1399 : CALL keyword_release(keyword)
2367 :
2368 : ! Maximum fitting energy
2369 : CALL keyword_create(keyword, __LOCATION__, "FIT_E_MAX", &
2370 : description="The upper boundary in energy for the points "// &
2371 : "used in the fitting of Padé parameters. If negative, uses "// &
2372 : "the value of E_MAX (default).", &
2373 : type_of_var=real_t, &
2374 : unit_str="eV", &
2375 1399 : default_r_val=-1.0_dp)
2376 1399 : CALL section_add_keyword(subsection, keyword)
2377 1399 : CALL keyword_release(keyword)
2378 :
2379 : ! Add the Padé subsection
2380 1399 : CALL section_add_subsection(ft_section, subsection)
2381 1399 : CALL section_release(subsection)
2382 1399 : END SUBROUTINE create_ft_section
2383 :
2384 : ! **************************************************************************************************
2385 : !> \brief Create CP2K input section for the SCCS model
2386 : !> \param section ...
2387 : !> \par History:
2388 : !> - Creation (10.10.2013,MK)
2389 : !> \author Matthias Krack (MK)
2390 : !> \version 1.0
2391 : ! **************************************************************************************************
2392 1399 : SUBROUTINE create_sccs_section(section)
2393 :
2394 : TYPE(section_type), POINTER :: section
2395 :
2396 : TYPE(keyword_type), POINTER :: keyword
2397 : TYPE(section_type), POINTER :: subsection
2398 :
2399 1399 : CPASSERT(.NOT. ASSOCIATED(section))
2400 :
2401 : CALL section_create(section, __LOCATION__, &
2402 : name="SCCS", &
2403 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2404 : citations=[Fattebert2002, Andreussi2012, Yin2017], &
2405 : n_keywords=8, &
2406 : n_subsections=3, &
2407 5596 : repeats=.FALSE.)
2408 :
2409 1399 : NULLIFY (keyword)
2410 :
2411 : CALL keyword_create(keyword, __LOCATION__, &
2412 : name="_SECTION_PARAMETERS_", &
2413 : description="Controls the activation of the SCCS section", &
2414 : usage="&SCCS ON", &
2415 : default_l_val=.FALSE., &
2416 1399 : lone_keyword_l_val=.TRUE.)
2417 1399 : CALL section_add_keyword(section, keyword)
2418 1399 : CALL keyword_release(keyword)
2419 :
2420 : CALL keyword_create(keyword, __LOCATION__, &
2421 : name="ALPHA", &
2422 : description="Solvent specific tunable parameter for the calculation of "// &
2423 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
2424 : "where $S$ is the (quantum) surface of the cavity", &
2425 : repeats=.FALSE., &
2426 : n_var=1, &
2427 : type_of_var=real_t, &
2428 : default_r_val=0.0_dp, &
2429 1399 : unit_str="mN/m")
2430 1399 : CALL section_add_keyword(section, keyword)
2431 1399 : CALL keyword_release(keyword)
2432 :
2433 : CALL keyword_create(keyword, __LOCATION__, &
2434 : name="BETA", &
2435 : description="Solvent specific tunable parameter for the calculation of "// &
2436 : "the dispersion term $G^\text{dis} = \beta V$ "// &
2437 : "where $V$ is the (quantum) volume of the cavity", &
2438 : repeats=.FALSE., &
2439 : n_var=1, &
2440 : type_of_var=real_t, &
2441 : default_r_val=0.0_dp, &
2442 1399 : unit_str="GPa")
2443 1399 : CALL section_add_keyword(section, keyword)
2444 1399 : CALL keyword_release(keyword)
2445 :
2446 : CALL keyword_create(keyword, __LOCATION__, &
2447 : name="DELTA_RHO", &
2448 : description="Numerical increment for the calculation of the (quantum) "// &
2449 : "surface of the solute cavity", &
2450 : repeats=.FALSE., &
2451 : n_var=1, &
2452 : type_of_var=real_t, &
2453 1399 : default_r_val=2.0E-5_dp)
2454 1399 : CALL section_add_keyword(section, keyword)
2455 1399 : CALL keyword_release(keyword)
2456 :
2457 : CALL keyword_create(keyword, __LOCATION__, &
2458 : name="DERIVATIVE_METHOD", &
2459 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
2460 : usage="DERIVATIVE_METHOD cd5", &
2461 : repeats=.FALSE., &
2462 : n_var=1, &
2463 : default_i_val=sccs_derivative_fft, &
2464 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2465 : enum_i_vals=[sccs_derivative_fft, &
2466 : sccs_derivative_cd3, &
2467 : sccs_derivative_cd5, &
2468 : sccs_derivative_cd7], &
2469 : enum_desc=s2a("Fast Fourier transformation", &
2470 : "3-point stencil central differences", &
2471 : "5-point stencil central differences", &
2472 1399 : "7-point stencil central differences"))
2473 1399 : CALL section_add_keyword(section, keyword)
2474 1399 : CALL keyword_release(keyword)
2475 :
2476 : CALL keyword_create(keyword, __LOCATION__, &
2477 : name="RELATIVE_PERMITTIVITY", &
2478 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2479 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2480 : repeats=.FALSE., &
2481 : n_var=1, &
2482 : type_of_var=real_t, &
2483 : default_r_val=80.0_dp, &
2484 1399 : usage="RELATIVE_PERMITTIVITY 78.36")
2485 1399 : CALL section_add_keyword(section, keyword)
2486 1399 : CALL keyword_release(keyword)
2487 :
2488 : CALL keyword_create(keyword, __LOCATION__, &
2489 : name="EPS_SCCS", &
2490 : variants=s2a("EPS_ITER", "TAU_POL"), &
2491 : description="Tolerance for the convergence of the polarisation density, "// &
2492 : "i.e. requested accuracy for the SCCS iteration cycle", &
2493 : repeats=.FALSE., &
2494 : n_var=1, &
2495 : type_of_var=real_t, &
2496 : default_r_val=1.0E-6_dp, &
2497 1399 : usage="EPS_ITER 1.0E-7")
2498 1399 : CALL section_add_keyword(section, keyword)
2499 1399 : CALL keyword_release(keyword)
2500 :
2501 : CALL keyword_create(keyword, __LOCATION__, &
2502 : name="EPS_SCF", &
2503 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2504 : "is converged to this threshold value", &
2505 : repeats=.FALSE., &
2506 : n_var=1, &
2507 : type_of_var=real_t, &
2508 : default_r_val=0.5_dp, &
2509 1399 : usage="EPS_SCF 1.0E-2")
2510 1399 : CALL section_add_keyword(section, keyword)
2511 1399 : CALL keyword_release(keyword)
2512 :
2513 : CALL keyword_create(keyword, __LOCATION__, &
2514 : name="GAMMA", &
2515 : variants=s2a("SURFACE_TENSION"), &
2516 : description="Surface tension of the solvent used for the calculation of "// &
2517 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
2518 : "where $S$ is the (quantum) surface of the cavity", &
2519 : repeats=.FALSE., &
2520 : n_var=1, &
2521 : type_of_var=real_t, &
2522 : default_r_val=0.0_dp, &
2523 1399 : unit_str="mN/m")
2524 1399 : CALL section_add_keyword(section, keyword)
2525 1399 : CALL keyword_release(keyword)
2526 :
2527 : CALL keyword_create(keyword, __LOCATION__, &
2528 : name="MAX_ITER", &
2529 : description="Maximum number of SCCS iteration steps performed to converge "// &
2530 : "within the given tolerance", &
2531 : repeats=.FALSE., &
2532 : n_var=1, &
2533 : type_of_var=integer_t, &
2534 : default_i_val=100, &
2535 1399 : usage="MAX_ITER 50")
2536 1399 : CALL section_add_keyword(section, keyword)
2537 1399 : CALL keyword_release(keyword)
2538 :
2539 : CALL keyword_create(keyword, __LOCATION__, &
2540 : name="METHOD", &
2541 : description="Method used for the smoothing of the dielectric function", &
2542 : usage="METHOD Fattebert-Gygi", &
2543 : default_i_val=sccs_andreussi, &
2544 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI", "SAA_ANDREUSSI"), &
2545 : enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi, sccs_saa_andreussi], &
2546 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2547 : "Smoothing function proposed by Fattebert and Gygi", &
2548 1399 : "Smoothing function of the solvent aware algorithm"))
2549 1399 : CALL section_add_keyword(section, keyword)
2550 1399 : CALL keyword_release(keyword)
2551 :
2552 : CALL keyword_create(keyword, __LOCATION__, &
2553 : name="MIXING", &
2554 : variants=["ETA"], &
2555 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2556 : repeats=.FALSE., &
2557 : n_var=1, &
2558 : type_of_var=real_t, &
2559 : default_r_val=0.6_dp, &
2560 2798 : usage="MIXING 0.2")
2561 1399 : CALL section_add_keyword(section, keyword)
2562 1399 : CALL keyword_release(keyword)
2563 :
2564 1399 : NULLIFY (subsection)
2565 :
2566 : CALL section_create(subsection, __LOCATION__, &
2567 : name="ANDREUSSI", &
2568 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2569 : "Andreussi et al.", &
2570 : citations=[Andreussi2012], &
2571 : n_keywords=2, &
2572 : n_subsections=0, &
2573 2798 : repeats=.FALSE.)
2574 :
2575 : CALL keyword_create(keyword, __LOCATION__, &
2576 : name="RHO_MAX", &
2577 : description="Maximum density value used for the smoothing of the dielectric function", &
2578 : repeats=.FALSE., &
2579 : n_var=1, &
2580 : type_of_var=real_t, &
2581 : default_r_val=0.0035_dp, &
2582 1399 : usage="RHO_MAX 0.01")
2583 1399 : CALL section_add_keyword(subsection, keyword)
2584 1399 : CALL keyword_release(keyword)
2585 :
2586 : CALL keyword_create(keyword, __LOCATION__, &
2587 : name="RHO_MIN", &
2588 : description="Minimum density value used for the smoothing of the dielectric function", &
2589 : repeats=.FALSE., &
2590 : n_var=1, &
2591 : type_of_var=real_t, &
2592 : default_r_val=0.0001_dp, &
2593 1399 : usage="RHO_MIN 0.0003")
2594 1399 : CALL section_add_keyword(subsection, keyword)
2595 1399 : CALL keyword_release(keyword)
2596 :
2597 1399 : CALL section_add_subsection(section, subsection)
2598 1399 : CALL section_release(subsection)
2599 :
2600 : CALL section_create(subsection, __LOCATION__, &
2601 : name="FATTEBERT-GYGI", &
2602 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2603 : "Fattebert and Gygi", &
2604 : citations=[Fattebert2002], &
2605 : n_keywords=2, &
2606 : n_subsections=0, &
2607 2798 : repeats=.FALSE.)
2608 :
2609 : CALL keyword_create(keyword, __LOCATION__, &
2610 : name="BETA", &
2611 : description="Parameter β changes the width of the interface solute-solvent", &
2612 : repeats=.FALSE., &
2613 : n_var=1, &
2614 : type_of_var=real_t, &
2615 : default_r_val=1.7_dp, &
2616 1399 : usage="BETA 1.3")
2617 1399 : CALL section_add_keyword(subsection, keyword)
2618 1399 : CALL keyword_release(keyword)
2619 :
2620 : CALL keyword_create(keyword, __LOCATION__, &
2621 : name="RHO_ZERO", &
2622 : variants=["RHO0"], &
2623 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
2624 : "of the interface solute-solvent", &
2625 : repeats=.FALSE., &
2626 : n_var=1, &
2627 : type_of_var=real_t, &
2628 : default_r_val=0.0006_dp, &
2629 2798 : usage="RHO_ZERO 0.0004")
2630 1399 : CALL section_add_keyword(subsection, keyword)
2631 1399 : CALL keyword_release(keyword)
2632 :
2633 1399 : CALL section_add_subsection(section, subsection)
2634 1399 : CALL section_release(subsection)
2635 :
2636 : CALL section_create(subsection, __LOCATION__, &
2637 : name="SAA_ANDREUSSI", &
2638 : description="Define the parameters of the dielectric smoothing function of "// &
2639 : "the solvent aware algorithm proposed by Andreussi et al.", &
2640 : citations=[Andreussi2019, Chai2025a], &
2641 : n_keywords=7, &
2642 : n_subsections=0, &
2643 4197 : repeats=.FALSE.)
2644 :
2645 : CALL keyword_create(keyword, __LOCATION__, &
2646 : name="RHO_MAX", &
2647 : description="Maximum density value used for the smoothing of the dielectric function", &
2648 : repeats=.FALSE., &
2649 : n_var=1, &
2650 : type_of_var=real_t, &
2651 : default_r_val=0.0035_dp, &
2652 1399 : usage="RHO_MAX 0.01")
2653 1399 : CALL section_add_keyword(subsection, keyword)
2654 1399 : CALL keyword_release(keyword)
2655 :
2656 : CALL keyword_create(keyword, __LOCATION__, &
2657 : name="RHO_MIN", &
2658 : description="Minimum density value used for the smoothing of the dielectric function", &
2659 : repeats=.FALSE., &
2660 : n_var=1, &
2661 : type_of_var=real_t, &
2662 : default_r_val=0.0001_dp, &
2663 1399 : usage="RHO_MIN 0.0003")
2664 1399 : CALL section_add_keyword(subsection, keyword)
2665 1399 : CALL keyword_release(keyword)
2666 :
2667 : CALL keyword_create(keyword, __LOCATION__, &
2668 : name="F0", &
2669 : description="The threshold of the filled fraction that controls whether a point in space "// &
2670 : "needs to be removed from the continuum", &
2671 : repeats=.FALSE., &
2672 : n_var=1, &
2673 : type_of_var=real_t, &
2674 : default_r_val=0.65_dp, &
2675 1399 : usage="F0 0.65")
2676 1399 : CALL section_add_keyword(subsection, keyword)
2677 1399 : CALL keyword_release(keyword)
2678 :
2679 : CALL keyword_create(keyword, __LOCATION__, &
2680 : name="DELTA_ETA", &
2681 : description="Controls the softness of function t(r)", &
2682 : repeats=.FALSE., &
2683 : n_var=1, &
2684 : type_of_var=real_t, &
2685 : default_r_val=0.02_dp, &
2686 1399 : usage="DELTA_ETA 0.02")
2687 1399 : CALL section_add_keyword(subsection, keyword)
2688 1399 : CALL keyword_release(keyword)
2689 :
2690 : CALL keyword_create(keyword, __LOCATION__, &
2691 : name="DELTA_ZETA", &
2692 : description="Controls the softness of function u(r)", &
2693 : repeats=.FALSE., &
2694 : n_var=1, &
2695 : type_of_var=real_t, &
2696 : unit_str='bohr', &
2697 : default_r_val=0.5_dp, &
2698 1399 : usage="DELTA_ZETA 0.5")
2699 1399 : CALL section_add_keyword(subsection, keyword)
2700 1399 : CALL keyword_release(keyword)
2701 :
2702 : CALL keyword_create(keyword, __LOCATION__, &
2703 : name="ALPHA_ZETA", &
2704 : description="The scaling factor for R_SOLV", &
2705 : repeats=.FALSE., &
2706 : n_var=1, &
2707 : type_of_var=real_t, &
2708 : default_r_val=2.0_dp, &
2709 1399 : usage="ALPHA_ZETA 2.0")
2710 1399 : CALL section_add_keyword(subsection, keyword)
2711 1399 : CALL keyword_release(keyword)
2712 :
2713 : CALL keyword_create(keyword, __LOCATION__, &
2714 : name="R_SOLV", &
2715 : description="The solvent radius", &
2716 : repeats=.FALSE., &
2717 : n_var=1, &
2718 : type_of_var=real_t, &
2719 : unit_str='bohr', &
2720 : default_r_val=2.6_dp, &
2721 1399 : usage="R_SOLV 2.6")
2722 1399 : CALL section_add_keyword(subsection, keyword)
2723 1399 : CALL keyword_release(keyword)
2724 :
2725 1399 : CALL section_add_subsection(section, subsection)
2726 1399 : CALL section_release(subsection)
2727 :
2728 1399 : END SUBROUTINE create_sccs_section
2729 :
2730 : ! **************************************************************************************************
2731 : !> \brief Create CP2K input section for the planar counter charge density
2732 : !> \param section ...
2733 : !> \author Ziwei Chai
2734 : !> \version 1.0
2735 : ! **************************************************************************************************
2736 1399 : SUBROUTINE create_pcc_section(section)
2737 :
2738 : TYPE(section_type), POINTER :: section
2739 :
2740 : TYPE(keyword_type), POINTER :: keyword
2741 :
2742 1399 : CPASSERT(.NOT. ASSOCIATED(section))
2743 :
2744 : CALL section_create(section, __LOCATION__, &
2745 : name="PLANAR_COUNTER_CHARGE", &
2746 : description="Define the parameters for the planar counter charge density", &
2747 : citations=[Chai2024a], &
2748 : n_keywords=4, &
2749 : n_subsections=0, &
2750 2798 : repeats=.FALSE.)
2751 :
2752 1399 : NULLIFY (keyword)
2753 :
2754 : CALL keyword_create(keyword, __LOCATION__, &
2755 : name="_SECTION_PARAMETERS_", &
2756 : description="Controls the activation of the planar counter charge section", &
2757 : usage="&PLANAR_COUNTER_CHARGE ON", &
2758 : default_l_val=.FALSE., &
2759 1399 : lone_keyword_l_val=.TRUE.)
2760 1399 : CALL section_add_keyword(section, keyword)
2761 1399 : CALL keyword_release(keyword)
2762 :
2763 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
2764 : enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2765 : enum_i_vals=[3, 1, 2], &
2766 : description="The coordinate plane that the surface is parallel to.", &
2767 : enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2768 : n_var=1, &
2769 : default_i_val=3, &
2770 1399 : usage="PARALLEL_PLANE XY")
2771 1399 : CALL section_add_keyword(section, keyword)
2772 1399 : CALL keyword_release(keyword)
2773 :
2774 : CALL keyword_create(keyword, __LOCATION__, &
2775 : name="DIST_EDGE", &
2776 : description="Controls the distance between the center of the Gaussian "// &
2777 : "and the cell boundary", &
2778 : usage="DIST_EDGE 1.0", &
2779 : unit_str="angstrom", &
2780 1399 : type_of_var=real_t)
2781 1399 : CALL section_add_keyword(section, keyword)
2782 1399 : CALL keyword_release(keyword)
2783 :
2784 : CALL keyword_create(keyword, __LOCATION__, &
2785 : name="GAU_C", &
2786 : description="Controls the spread of the Gaussian distribution", &
2787 : usage="GAU_C 0.1", &
2788 : unit_str="angstrom", &
2789 1399 : type_of_var=real_t)
2790 1399 : CALL section_add_keyword(section, keyword)
2791 1399 : CALL keyword_release(keyword)
2792 :
2793 1399 : END SUBROUTINE create_pcc_section
2794 :
2795 : ! **************************************************************************************************
2796 : !> \brief Create CP2K input section for calculating and printing the planar averaged
2797 : !> electrostatic potential (Hartree potential) for symmetric slab systems
2798 : !> \param section ...
2799 : !> \author Ziwei Chai
2800 : !> \version 1.0
2801 : ! **************************************************************************************************
2802 1399 : SUBROUTINE create_paep_section(section)
2803 :
2804 : TYPE(section_type), POINTER :: section
2805 :
2806 : TYPE(keyword_type), POINTER :: keyword
2807 :
2808 1399 : CPASSERT(.NOT. ASSOCIATED(section))
2809 :
2810 : CALL section_create(section, __LOCATION__, &
2811 : name="PLANAR_AVERAGED_V_HARTREE", &
2812 : description="Define the parameters for calculating and printing the planar "// &
2813 : "averaged electrostatic potential (Hartree potential) "// &
2814 : "for symmetric slab systems", &
2815 : n_keywords=2, &
2816 : n_subsections=0, &
2817 1399 : repeats=.FALSE.)
2818 :
2819 1399 : NULLIFY (keyword)
2820 :
2821 : CALL keyword_create(keyword, __LOCATION__, &
2822 : name="_SECTION_PARAMETERS_", &
2823 : description="Controls the activation of the planar averaged electrostatic "// &
2824 : "potential (Hartree potential) section", &
2825 : usage="&PLANAR_AVERAGED_V_HARTREE ON", &
2826 : default_l_val=.FALSE., &
2827 1399 : lone_keyword_l_val=.TRUE.)
2828 1399 : CALL section_add_keyword(section, keyword)
2829 1399 : CALL keyword_release(keyword)
2830 :
2831 : CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", &
2832 : enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2833 : enum_i_vals=[3, 1, 2], &
2834 : description="The coordinate plane that the surface is parallel to.", &
2835 : enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2836 : n_var=1, &
2837 : default_i_val=3, &
2838 1399 : usage="PARALLEL_PLANE XY")
2839 1399 : CALL section_add_keyword(section, keyword)
2840 1399 : CALL keyword_release(keyword)
2841 :
2842 1399 : END SUBROUTINE create_paep_section
2843 :
2844 : END MODULE input_cp2k_dft
|
