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input_cp2k_dft.F
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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! **************************************************************************************************
14MODULE 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, mattiat2022, 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_fde, ONLY: create_fde_section
61 USE input_cp2k_field, ONLY: create_efield_section,&
62 create_per_efield_section
63 USE input_cp2k_harris, ONLY: create_harris_section
64 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section,&
65 create_kpoints_section
66 USE input_cp2k_loc, ONLY: create_localize_section
67 USE input_cp2k_ls, ONLY: create_ls_scf_section
68 USE input_cp2k_poisson, ONLY: create_poisson_section
69 USE input_cp2k_print_dft, ONLY: create_print_dft_section
70 USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
71 USE input_cp2k_qs, ONLY: create_lrigpw_section,&
72 create_qs_section
73 USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
74 USE input_cp2k_scf, ONLY: create_scf_section
75 USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
76 USE input_cp2k_transport, ONLY: create_transport_section
77 USE input_cp2k_xas, ONLY: create_xas_section,&
78 create_xas_tdp_section
79 USE input_cp2k_xc, ONLY: create_xc_section
80 USE input_keyword_types, ONLY: keyword_create,&
81 keyword_release,&
82 keyword_type
83 USE input_section_types, ONLY: section_add_keyword,&
84 section_add_subsection,&
85 section_create,&
86 section_release,&
87 section_type
88 USE input_val_types, ONLY: char_t,&
89 integer_t,&
90 lchar_t,&
91 logical_t,&
92 real_t
93 USE kinds, ONLY: dp
94 USE physcon, ONLY: evolt,&
95 femtoseconds
96 USE pw_spline_utils, ONLY: no_precond,&
97 precond_spl3_1,&
98 precond_spl3_2,&
99 precond_spl3_3,&
100 precond_spl3_aint,&
101 precond_spl3_aint2
102 USE string_utilities, ONLY: s2a
103#include "./base/base_uses.f90"
104
105 IMPLICIT NONE
106 PRIVATE
107
108 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
109
110 PUBLIC :: create_dft_section
111 PUBLIC :: create_bsse_section
112 PUBLIC :: create_interp_section
113 PUBLIC :: create_mgrid_section
114
115CONTAINS
116
117! **************************************************************************************************
118!> \brief creates the dft section
119!> \param section the section to be created
120!> \author fawzi
121! **************************************************************************************************
122 SUBROUTINE create_dft_section(section)
123 TYPE(section_type), POINTER :: section
124
125 TYPE(keyword_type), POINTER :: keyword
126 TYPE(section_type), POINTER :: subsection
127
128 cpassert(.NOT. ASSOCIATED(section))
129 CALL section_create(section, __location__, name="DFT", &
130 description="Controls electronic-structure settings for Quickstep and related "// &
131 "Gaussian-basis DFT methods.", &
132 n_keywords=3, n_subsections=4, repeats=.false.)
133
134 NULLIFY (keyword)
135 CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
136 description="Name of a basis-set library file, optionally including a path. "// &
137 "This keyword can be repeated to search several basis-set files.", &
138 usage="BASIS_SET_FILE_NAME <FILENAME>", &
139 type_of_var=lchar_t, repeats=.true., &
140 default_lc_val="BASIS_SET", n_var=1)
141 CALL section_add_keyword(section, keyword)
142 CALL keyword_release(keyword)
143
144 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
145 description="Name of the pseudopotential library file, optionally including a path. "// &
146 "This keyword can be repeated to search several pseudopotential files. "// &
147 "Files are searched in input order and the first matching potential is used. "// &
148 "The potential selected for each kind is set with KIND%POTENTIAL.", &
149 usage="POTENTIAL_FILE_NAME <FILENAME>", &
150 type_of_var=lchar_t, repeats=.true., &
151 default_lc_val="POTENTIAL", n_var=1)
152 CALL section_add_keyword(section, keyword)
153 CALL keyword_release(keyword)
154
155 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
156 variants=["RESTART_FILE_NAME"], &
157 description="Name of the wavefunction restart file, may include a path."// &
158 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
159 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
160 type_of_var=lchar_t)
161 CALL section_add_keyword(section, keyword)
162 CALL keyword_release(keyword)
163
164 CALL keyword_create(keyword, __location__, &
165 name="UKS", &
166 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
167 "LSD", &
168 "SPIN_POLARIZED"), &
169 description="Requests a spin-polarized calculation using alpha "// &
170 "and beta orbitals, i.e. no spin restriction is applied", &
171 usage="LSD", &
172 default_l_val=.false., &
173 lone_keyword_l_val=.true.)
174 CALL section_add_keyword(section, keyword)
175 CALL keyword_release(keyword)
176 CALL keyword_create(keyword, __location__, &
177 name="ROKS", &
178 variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
179 description="Requests a restricted open Kohn-Sham calculation", &
180 usage="ROKS", &
181 default_l_val=.false., &
182 lone_keyword_l_val=.true.)
183 CALL section_add_keyword(section, keyword)
184 CALL keyword_release(keyword)
185 CALL keyword_create(keyword, __location__, &
186 name="MULTIPLICITY", &
187 variants=["MULTIP"], &
188 description="Two times the total spin plus one. "// &
189 "Specify 3 for a triplet, 4 for a quartet, "// &
190 "and so on. Default is 1 (singlet) for an "// &
191 "even number and 2 (doublet) for an odd number "// &
192 "of electrons.", &
193 usage="MULTIPLICITY 3", &
194 default_i_val=0) ! this default value is just a flag to get the above
195 CALL section_add_keyword(section, keyword)
196 CALL keyword_release(keyword)
197 CALL keyword_create(keyword, __location__, name="CHARGE", &
198 description="The total charge of the system", &
199 usage="CHARGE -1", &
200 default_i_val=0)
201 CALL section_add_keyword(section, keyword)
202 CALL keyword_release(keyword)
203
204 CALL keyword_create(keyword, __location__, &
205 name="PLUS_U_METHOD", &
206 description="Method employed for the calculation of the DFT+U contribution", &
207 repeats=.false., &
208 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES", "TENSORIAL"), &
209 enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
210 plus_u_tensorial], &
211 enum_desc=s2a("Method based on Lowdin population analysis "// &
212 "(computationally expensive, since the diagonalization of the "// &
213 "overlap matrix is required, but possibly more robust than Mulliken)", &
214 "Method based on Mulliken population analysis using the net AO and "// &
215 "overlap populations (computationally cheap method)", &
216 "Method based on Mulliken gross orbital populations (GOP)", &
217 "Method based on Tensorial population analysis approach"), &
218 n_var=1, &
219 default_i_val=plus_u_mulliken, &
220 usage="PLUS_U_METHOD Lowdin")
221 CALL section_add_keyword(section, keyword)
222 CALL keyword_release(keyword)
223
224 CALL keyword_create(keyword, __location__, &
225 name="EPS_U_J_LOOP", &
226 description="Convergence threshold for the self-consistent update of U and J parameters "// &
227 "in the minimum tracking linear response calculation.", &
228 repeats=.false., &
229 n_var=1, &
230 unit_str="hartree", &
231 default_r_val=1.0e-2_dp, &
232 usage="EPS_U_J_LOOP [eV] 0.01")
233 CALL section_add_keyword(section, keyword)
234 CALL keyword_release(keyword)
235
236 CALL keyword_create(keyword, __location__, &
237 name="MTLR_REFERENCE_SCF", &
238 description="Controls the unperturbed reference SCF for minimum tracking linear "// &
239 "response. With SCF_GUESS ATOMIC, the default is OFF. If enabled, an unperturbed "// &
240 "reference SCF is first converged and its orbitals initialize every perturbation. "// &
241 "With SCF_GUESS RESTART, a reference SCF is required and uses the standard "// &
242 "restart initial guess.", &
243 repeats=.false., &
244 type_of_var=logical_t, &
245 lone_keyword_l_val=.true., &
246 usage="MTLR_REFERENCE_SCF ON")
247 CALL section_add_keyword(section, keyword)
248 CALL keyword_release(keyword)
249
250 CALL keyword_create(keyword, __location__, &
251 name="MAX_MTLR_LOOP", &
252 description="Max number of iterations for calculated self-consistent linear response U and J.", &
253 repeats=.false., &
254 default_i_val=10, &
255 usage="MAX_MTLR_LOOP 10")
256 CALL section_add_keyword(section, keyword)
257 CALL keyword_release(keyword)
258
259 CALL keyword_create(keyword, __location__, &
260 name="RELAX_MULTIPLICITY", &
261 variants=["RELAX_MULTIP"], &
262 description="Tolerance in Hartrees. Do not enforce the occupation "// &
263 "of alpha and beta MOs due to the initially "// &
264 "defined multiplicity, but rather follow the Aufbau principle. "// &
265 "A value greater than zero activates this option. "// &
266 "If alpha/beta MOs differ in energy less than this tolerance, "// &
267 "then alpha-MO occupation is preferred even if it is higher "// &
268 "in energy (within the tolerance). "// &
269 "Such spin-symmetry broken (spin-polarized) occupation is used "// &
270 "as SCF input, which (is assumed to) bias the SCF "// &
271 "towards a spin-polarized solution. "// &
272 "Thus, larger tolerance increases chances of ending up "// &
273 "with spin-polarization. "// &
274 "This option is only valid for unrestricted (i.e. spin polarised) "// &
275 "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
276 "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
277 "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
278 "and may raise errors when used with OT. "// &
279 "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
280 usage="RELAX_MULTIPLICITY 0.00001", &
281 repeats=.false., &
282 default_r_val=0.0_dp)
283 CALL section_add_keyword(section, keyword)
284 CALL keyword_release(keyword)
285
286 CALL keyword_create(keyword, __location__, name="SUBCELLS", &
287 description="Read the grid size for subcell generation in the construction of "// &
288 "neighbor lists.", usage="SUBCELLS 1.5", &
289 n_var=1, default_r_val=2.0_dp)
290 CALL section_add_keyword(section, keyword)
291 CALL keyword_release(keyword)
292
293 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
294 description="Specify type and size of automatically generated auxiliary "// &
295 "(RI) basis sets. Exactly two arguments are required for this option. "// &
296 "The first argument of basis type should be one of the following: "// &
297 "`RI_AUX`, `AUX_FIT`, `LRI_AUX`, `P_LRI_AUX`, `RI_HXC`, `RI_XAS`, or "// &
298 "`RI_HFX`. The second argument of basis size should be one of the "// &
299 "following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
300 "using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
301 "as written here).", &
302 usage="AUTO_BASIS {basis_type} {basis_size}", &
303 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["X", "X"])
304 CALL section_add_keyword(section, keyword)
305 CALL keyword_release(keyword)
306
307 CALL keyword_create(keyword, __location__, &
308 name="SURFACE_DIPOLE_CORRECTION", &
309 variants=s2a("SURFACE_DIPOLE", &
310 "SURF_DIP"), &
311 description="For slab calculations with asymmetric geometries, activate the correction of "// &
312 "the electrostatic potential with "// &
313 "by compensating for the surface dipole. Implemented only for slabs with normal "// &
314 "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
315 usage="SURF_DIP", &
316 default_l_val=.false., &
317 lone_keyword_l_val=.true., &
318 citations=[bengtsson1999])
319 CALL section_add_keyword(section, keyword)
320 CALL keyword_release(keyword)
321
322 CALL keyword_create(keyword, __location__, &
323 name="SURF_DIP_DIR", &
324 description="Cartesian axis parallel to surface normal.", &
325 enum_c_vals=s2a("X", "Y", "Z"), &
326 enum_i_vals=[1, 2, 3], &
327 enum_desc=s2a("Along x", "Along y", "Along z"), &
328 n_var=1, &
329 default_i_val=3, &
330 usage="SURF_DIP_DIR Z")
331 CALL section_add_keyword(section, keyword)
332 CALL keyword_release(keyword)
333
334 CALL keyword_create(keyword, __location__, &
335 name="SURF_DIP_POS", &
336 description="This keyword assigns an user defined position in Angstroms "// &
337 "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
338 "The default value is -1.0_dp which appplies the correction at a position "// &
339 "that has minimum electron density on the grid.", &
340 usage="SURF_DIP_POS -1.0_dp", &
341 default_r_val=-1.0_dp)
342 CALL section_add_keyword(section, keyword)
343 CALL keyword_release(keyword)
344
345 CALL keyword_create(keyword, __location__, &
346 name="SURF_DIP_SWITCH", &
347 description="WARNING: Experimental feature under development that will help the "// &
348 "user to switch parameters to facilitate SCF convergence. In its current form the "// &
349 "surface dipole correction is switched off if the calculation does not converge in "// &
350 "(0.5*MAX_SCF + 1) outer_scf steps. "// &
351 "The default value is .FALSE.", &
352 usage="SURF_DIP_SWITCH .TRUE.", &
353 default_l_val=.false., &
354 lone_keyword_l_val=.true.)
355 CALL section_add_keyword(section, keyword)
356 CALL keyword_release(keyword)
357
358 CALL keyword_create(keyword, __location__, &
359 name="CORE_CORR_DIP", &
360 description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
361 "correction is switched on, presence of this keyword will adjust electron "// &
362 "density via MO occupation to reflect the total CORE_CORRECTION. "// &
363 "The default value is .FALSE.", &
364 usage="CORE_CORR_DIP .TRUE.", &
365 default_l_val=.false., &
366 lone_keyword_l_val=.true.)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create(keyword, __location__, &
371 name="SORT_BASIS", &
372 description="Sorts basis functions according to a selected criterion. "// &
373 "Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.", &
374 enum_c_vals=s2a("DEFAULT", "EXP"), &
375 enum_i_vals=[basis_sort_default, basis_sort_zet], &
376 enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
377 default_i_val=basis_sort_default, &
378 usage="SORT_BASIS EXP")
379 CALL section_add_keyword(section, keyword)
380 CALL keyword_release(keyword)
381
382 NULLIFY (subsection)
383 CALL create_scf_section(subsection)
384 CALL section_add_subsection(section, subsection)
385 CALL section_release(subsection)
386
387 CALL create_ls_scf_section(subsection)
388 CALL section_add_subsection(section, subsection)
389 CALL section_release(subsection)
390
391 CALL create_almo_scf_section(subsection)
392 CALL section_add_subsection(section, subsection)
393 CALL section_release(subsection)
394
395 CALL create_kg_section(subsection)
396 CALL section_add_subsection(section, subsection)
397 CALL section_release(subsection)
398
399 CALL create_fde_section(subsection)
400 CALL section_add_subsection(section, subsection)
401 CALL section_release(subsection)
402
403 CALL create_harris_section(subsection)
404 CALL section_add_subsection(section, subsection)
405 CALL section_release(subsection)
406
407 CALL create_ec_section(subsection)
408 CALL section_add_subsection(section, subsection)
409 CALL section_release(subsection)
410
411 CALL create_exstate_section(subsection)
412 CALL section_add_subsection(section, subsection)
413 CALL section_release(subsection)
414
415 CALL create_admm_section(subsection)
416 CALL section_add_subsection(section, subsection)
417 CALL section_release(subsection)
418
419 CALL create_qs_section(subsection)
420 CALL section_add_subsection(section, subsection)
421 CALL section_release(subsection)
422
423 CALL create_mgrid_section(subsection, create_subsections=.true.)
424 CALL section_add_subsection(section, subsection)
425 CALL section_release(subsection)
426
427 CALL create_xc_section(subsection)
428 CALL section_add_subsection(section, subsection)
429 CALL section_release(subsection)
430
431 CALL create_relativistic_section(subsection)
432 CALL section_add_subsection(section, subsection)
433 CALL section_release(subsection)
434
435 CALL create_sic_section(subsection)
436 CALL section_add_subsection(section, subsection)
437 CALL section_release(subsection)
438
439 CALL create_low_spin_roks_section(subsection)
440 CALL section_add_subsection(section, subsection)
441 CALL section_release(subsection)
442
443 CALL create_efield_section(subsection)
444 CALL section_add_subsection(section, subsection)
445 CALL section_release(subsection)
446
447 CALL create_per_efield_section(subsection)
448 CALL section_add_subsection(section, subsection)
449 CALL section_release(subsection)
450
451 CALL create_ext_pot_section(subsection)
452 CALL section_add_subsection(section, subsection)
453 CALL section_release(subsection)
454
455 CALL create_transport_section(subsection)
456 CALL section_add_subsection(section, subsection)
457 CALL section_release(subsection)
458
459 ! ZMP sections to include the external density or v_xc potential
460 CALL create_ext_den_section(subsection)
461 CALL section_add_subsection(section, subsection)
462 CALL section_release(subsection)
463
464 CALL create_ext_vxc_section(subsection)
465 CALL section_add_subsection(section, subsection)
466 CALL section_release(subsection)
467
468 CALL create_poisson_section(subsection)
469 CALL section_add_subsection(section, subsection)
470 CALL section_release(subsection)
471
472 CALL create_kpoints_section(subsection)
473 CALL section_add_subsection(section, subsection)
474 CALL section_release(subsection)
475
476 CALL create_kpoint_set_section(subsection)
477 CALL section_add_subsection(section, subsection)
478 CALL section_release(subsection)
479
480 CALL create_implicit_solv_section(subsection)
481 CALL section_add_subsection(section, subsection)
482 CALL section_release(subsection)
483
484 CALL create_density_fitting_section(subsection)
485 CALL section_add_subsection(section, subsection)
486 CALL section_release(subsection)
487
488 CALL create_xas_section(subsection)
489 CALL section_add_subsection(section, subsection)
490 CALL section_release(subsection)
491
492 CALL create_xas_tdp_section(subsection)
493 CALL section_add_subsection(section, subsection)
494 CALL section_release(subsection)
495
496 CALL create_localize_section(subsection)
497 CALL section_add_subsection(section, subsection)
498 CALL section_release(subsection)
499
500 CALL create_rtp_section(subsection)
501 CALL section_add_subsection(section, subsection)
502 CALL section_release(subsection)
503
504 CALL create_print_dft_section(subsection)
505 CALL section_add_subsection(section, subsection)
506 CALL section_release(subsection)
507
508 CALL create_sccs_section(subsection)
509 CALL section_add_subsection(section, subsection)
510 CALL section_release(subsection)
511
512 CALL create_active_space_section(subsection)
513 CALL section_add_subsection(section, subsection)
514 CALL section_release(subsection)
515
516 CALL create_dft_smeagol_section(subsection)
517 CALL section_add_subsection(section, subsection)
518 CALL section_release(subsection)
519
520 CALL create_hairy_probes_section(subsection)
521 CALL section_add_subsection(section, subsection)
522 CALL section_release(subsection)
523
524 CALL create_pcc_section(subsection)
525 CALL section_add_subsection(section, subsection)
526 CALL section_release(subsection)
527
528 CALL create_paep_section(subsection)
529 CALL section_add_subsection(section, subsection)
530 CALL section_release(subsection)
531
532 END SUBROUTINE create_dft_section
533
534! **************************************************************************************************
535!> \brief Hairy Probe DFT Model
536!> \param section ...
537!> \author Margherita Buraschi
538! **************************************************************************************************
539
540 SUBROUTINE create_hairy_probes_section(section)
541 TYPE(section_type), POINTER :: section
542
543 TYPE(keyword_type), POINTER :: keyword
544
545 NULLIFY (keyword)
546 cpassert(.NOT. ASSOCIATED(section))
547 CALL section_create(section, __location__, &
548 name="HAIRY_PROBES", &
549 description="Sets up a Hairy Probe calculation. ", &
550 n_keywords=0, n_subsections=0, repeats=.true.)
551
552 CALL keyword_create(keyword, __location__, &
553 name="_SECTION_PARAMETERS_", &
554 description="Controls the activation of hairy probe", &
555 usage="&HAIRY_PROBES ON", &
556 default_l_val=.false., &
557 lone_keyword_l_val=.true.)
558 CALL section_add_keyword(section, keyword)
559 CALL keyword_release(keyword)
560
561 CALL keyword_create(keyword, __location__, name="ATOM_IDS", &
562 description="Indexes of the atoms to which the probes are attached.", &
563 usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
564 type_of_var=integer_t, n_var=-1)
565 CALL section_add_keyword(section, keyword)
566 CALL keyword_release(keyword)
567
568 CALL keyword_create(keyword, __location__, name="T", &
569 description="Electronic temperature [K]", &
570 usage="T <REAL>", &
571 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
572 unit_str="K")
573 CALL section_add_keyword(section, keyword)
574 CALL keyword_release(keyword)
575
576 CALL keyword_create(keyword, __location__, name="MU", &
577 description="Chemical potential of the electrons in the probes [eV] ", &
578 usage="MU <REAL>", &
579 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
580 unit_str="eV")
581 CALL section_add_keyword(section, keyword)
582 CALL keyword_release(keyword)
583
584 CALL keyword_create(keyword, __location__, name="ALPHA", &
585 description="Parameter for solution probes ", &
586 usage="ALPHA <REAL>", &
587 default_r_val=1.0_dp)
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590
591 CALL keyword_create(keyword, __location__, name="EPS_HP", &
592 description=" Tolerance for accuracy checks on occupation numbers "// &
593 "calculated using hair-probes. ", &
594 usage="EPS_HP <REAL>", &
595 default_r_val=1.0e-5_dp)
596 CALL section_add_keyword(section, keyword)
597 CALL keyword_release(keyword)
598 END SUBROUTINE create_hairy_probes_section
599!####################################################################################
600
601! **************************************************************************************************
602!> \brief Implicit Solvation Model
603!> \param section ...
604!> \author tlaino
605! **************************************************************************************************
606 SUBROUTINE create_implicit_solv_section(section)
607 TYPE(section_type), POINTER :: section
608
609 TYPE(keyword_type), POINTER :: keyword
610 TYPE(section_type), POINTER :: print_key, subsection
611
612 NULLIFY (keyword, subsection, print_key)
613 cpassert(.NOT. ASSOCIATED(section))
614 CALL section_create(section, __location__, name="SCRF", &
615 description="Adds an implicit solvation model to the DFT calculation."// &
616 " Know also as Self Consistent Reaction Field.", &
617 n_keywords=0, n_subsections=0, repeats=.false.)
618
619 CALL keyword_create(keyword, __location__, name="EPS_OUT", &
620 description="Value of the dielectric constant outside the sphere", &
621 usage="EPS_OUT <REAL>", &
622 default_r_val=1.0_dp)
623 CALL section_add_keyword(section, keyword)
624 CALL keyword_release(keyword)
625
626 CALL keyword_create(keyword, __location__, name="LMAX", &
627 description="Maximum value of L used in the multipole expansion", &
628 usage="LMAX <INTEGER>", &
629 default_i_val=3)
630 CALL section_add_keyword(section, keyword)
631 CALL keyword_release(keyword)
632
633 CALL create_sphere_section(subsection)
634 CALL section_add_subsection(section, subsection)
635 CALL section_release(subsection)
636
637 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
638 description="Controls the printing basic info about the method", &
639 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
640 CALL section_add_subsection(section, print_key)
641 CALL section_release(print_key)
642
643 END SUBROUTINE create_implicit_solv_section
644
645! **************************************************************************************************
646!> \brief Create Sphere cavity
647!> \param section ...
648!> \author tlaino
649! **************************************************************************************************
650 SUBROUTINE create_sphere_section(section)
651 TYPE(section_type), POINTER :: section
652
653 TYPE(keyword_type), POINTER :: keyword
654 TYPE(section_type), POINTER :: subsection
655
656 NULLIFY (keyword, subsection)
657 cpassert(.NOT. ASSOCIATED(section))
658 CALL section_create(section, __location__, name="SPHERE", &
659 description="Treats the implicit solvent environment like a sphere", &
660 n_keywords=0, n_subsections=0, repeats=.false.)
661
662 CALL keyword_create(keyword, __location__, name="RADIUS", &
663 description="Value of the spherical cavity in the dielectric medium", &
664 usage="RADIUS <REAL>", &
665 unit_str="angstrom", &
666 type_of_var=real_t)
667 CALL section_add_keyword(section, keyword)
668 CALL keyword_release(keyword)
669
670 CALL create_center_section(subsection)
671 CALL section_add_subsection(section, subsection)
672 CALL section_release(subsection)
673
674 END SUBROUTINE create_sphere_section
675
676! **************************************************************************************************
677!> \brief ...
678!> \param section ...
679!> \author tlaino
680! **************************************************************************************************
681 SUBROUTINE create_center_section(section)
682 TYPE(section_type), POINTER :: section
683
684 TYPE(keyword_type), POINTER :: keyword
685
686 NULLIFY (keyword)
687 cpassert(.NOT. ASSOCIATED(section))
688 CALL section_create(section, __location__, name="CENTER", &
689 description="Defines the center of the sphere.", &
690 n_keywords=0, n_subsections=0, repeats=.false.)
691 CALL keyword_create(keyword, __location__, name="XYZ", &
692 description="Coordinates of the center of the sphere", &
693 usage="XYZ <REAL> <REAL> <REAL>", &
694 unit_str="angstrom", &
695 type_of_var=real_t, n_var=3)
696 CALL section_add_keyword(section, keyword)
697 CALL keyword_release(keyword)
698
699 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
700 description="Defines a list of atoms to define the center of the sphere", &
701 usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
702 type_of_var=integer_t, n_var=-1)
703 CALL section_add_keyword(section, keyword)
704 CALL keyword_release(keyword)
705
706 CALL keyword_create(keyword, __location__, name="WEIGHT_TYPE", &
707 description="Defines the weight used to define the center of the sphere"// &
708 " (if ATOM_LIST is provided)", &
709 usage="WEIGHT_TYPE (UNIT|MASS)", &
710 enum_c_vals=["UNIT", "MASS"], &
711 enum_i_vals=[weight_type_unit, weight_type_mass], &
712 default_i_val=weight_type_unit)
713 CALL section_add_keyword(section, keyword)
714 CALL keyword_release(keyword)
715
716 CALL keyword_create(keyword, __location__, name="FIXED", &
717 description="Specify if the center of the sphere should be fixed or"// &
718 " allowed to move", &
719 usage="FIXED <LOGICAL>", &
720 default_l_val=.true.)
721 CALL section_add_keyword(section, keyword)
722 CALL keyword_release(keyword)
723
724 END SUBROUTINE create_center_section
725
726! **************************************************************************************************
727!> \brief ...
728!> \param section ...
729! **************************************************************************************************
730 SUBROUTINE create_admm_section(section)
731 TYPE(section_type), POINTER :: section
732
733 TYPE(keyword_type), POINTER :: keyword
734
735 NULLIFY (keyword)
736 cpassert(.NOT. ASSOCIATED(section))
737 CALL section_create(section, __location__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
738 description="Controls the auxiliary density matrix method (ADMM), which evaluates "// &
739 "Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction.", &
740 n_keywords=1, n_subsections=1, repeats=.false., &
741 citations=[guidon2010])
742
743 CALL keyword_create( &
744 keyword, __location__, &
745 name="ADMM_TYPE", &
746 description="Named ADMM variant from the literature. This shortcut sets METHOD, "// &
747 "ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.", &
748 enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
749 enum_desc=s2a("No short name is used, use specific definitions (default)", &
750 "ADMM1 method from Guidon2010", &
751 "ADMM2 method from Guidon2010", &
752 "ADMMS method from Merlot2014", &
753 "ADMMP method from Merlot2014", &
754 "ADMMQ method from Merlot2014"), &
755 enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
756 default_i_val=no_admm_type, &
757 citations=[guidon2010, merlot2014])
758 CALL section_add_keyword(section, keyword)
759 CALL keyword_release(keyword)
760
761 CALL keyword_create( &
762 keyword, __location__, &
763 name="ADMM_PURIFICATION_METHOD", &
764 description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
765 enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
766 enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
767 do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
768 do_admm_purify_mcweeny, do_admm_purify_none_dm], &
769 enum_desc=s2a("Do not apply any purification", &
770 "Perform purification via general Cauchy representation", &
771 "Perform purification via Cauchy representation in occupied subspace", &
772 "Calculate MO derivatives via Cauchy representation by diagonalization", &
773 "Calculate MO derivatives via Cauchy representation by inversion", &
774 "Perform original McWeeny purification via matrix multiplications", &
775 "Do not apply any purification, works directly with density matrix"), &
776 default_i_val=do_admm_purify_mo_diag)
777 CALL section_add_keyword(section, keyword)
778 CALL keyword_release(keyword)
779
780 CALL keyword_create( &
781 keyword, __location__, &
782 name="METHOD", &
783 description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
784 enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
785 "CHARGE_CONSTRAINED_PROJECTION"), &
786 enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
787 do_admm_charge_constrained_projection], &
788 enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
789 "Construct auxiliary density from a blocked Fock matrix,"// &
790 " but use the original matrix for purification.", &
791 "Construct auxiliary density from a blocked Fock matrix.", &
792 "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
793 default_i_val=do_admm_basis_projection)
794 CALL section_add_keyword(section, keyword)
795 CALL keyword_release(keyword)
796
797 CALL keyword_create( &
798 keyword, __location__, &
799 name="EXCH_SCALING_MODEL", &
800 description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
801 enum_c_vals=s2a("NONE", "MERLOT"), &
802 enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
803 enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
804 "Exchange scaling according to Merlot (2014)"), &
805 default_i_val=do_admm_exch_scaling_none)
806 CALL section_add_keyword(section, keyword)
807 CALL keyword_release(keyword)
808
809 CALL keyword_create( &
810 keyword, __location__, &
811 name="EXCH_CORRECTION_FUNC", &
812 description="Exchange functional used for the ADMM correction. It should be chosen consistently "// &
813 "with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.", &
814 enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
815 "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
816 enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
817 do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
818 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
819 do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
820 do_admm_aux_exch_func_sx_libxc], &
821 enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
822 "Use PBEX functional for exchange correction.", &
823 "No correction: X(D)-x(d)-> 0.", &
824 "Use OPTX functional for exchange correction.", &
825 "Use Becke88X functional for exchange correction.", &
826 "Use PBEX functional (LibXC implementation) for exchange correction.", &
827 "Use Becke88X functional (LibXC implementation) for exchange correction.", &
828 "Use OPTX functional (LibXC implementation) for exchange correction.", &
829 "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
830 "Use Slater X functional (LibXC where possible) for exchange correction."), &
831 default_i_val=do_admm_aux_exch_func_default)
832 CALL section_add_keyword(section, keyword)
833 CALL keyword_release(keyword)
834
835 CALL keyword_create(keyword, __location__, name="optx_a1", &
836 description="OPTX a1 coefficient", &
837 default_r_val=1.05151_dp)
838 CALL section_add_keyword(section, keyword)
839 CALL keyword_release(keyword)
840 CALL keyword_create(keyword, __location__, name="optx_a2", &
841 description="OPTX a2 coefficient", &
842 default_r_val=1.43169_dp)
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845 CALL keyword_create(keyword, __location__, name="optx_gamma", &
846 description="OPTX gamma coefficient", &
847 default_r_val=0.006_dp)
848 CALL section_add_keyword(section, keyword)
849 CALL keyword_release(keyword)
850
851 CALL keyword_create(keyword, __location__, name="BLOCK_LIST", &
852 description="Specifies a list of atoms.", &
853 usage="BLOCK_LIST {integer} {integer} .. {integer}", &
854 n_var=-1, type_of_var=integer_t, repeats=.true.)
855 CALL section_add_keyword(section, keyword)
856 CALL keyword_release(keyword)
857
858 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
859 description="Define accuracy of DBCSR operations", &
860 usage="EPS_FILTER", default_r_val=0.0_dp)
861 CALL section_add_keyword(section, keyword)
862 CALL keyword_release(keyword)
863
864 END SUBROUTINE create_admm_section
865
866! **************************************************************************************************
867!> \brief ...
868!> \param section ...
869! **************************************************************************************************
870 SUBROUTINE create_density_fitting_section(section)
871 TYPE(section_type), POINTER :: section
872
873 TYPE(keyword_type), POINTER :: keyword
874 TYPE(section_type), POINTER :: print_key
875
876 NULLIFY (keyword, print_key)
877 cpassert(.NOT. ASSOCIATED(section))
878 CALL section_create(section, __location__, name="DENSITY_FITTING", &
879 description="Setup parameters for density fitting (Bloechl charges or density derived "// &
880 "atomic point charges (DDAPC) charges)", &
881 n_keywords=7, n_subsections=0, repeats=.false., &
882 citations=[blochl1995])
883
884 CALL keyword_create(keyword, __location__, name="NUM_GAUSS", &
885 description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
886 usage="NUM_GAUSS {integer}", &
887 n_var=1, type_of_var=integer_t, default_i_val=3)
888 CALL section_add_keyword(section, keyword)
889 CALL keyword_release(keyword)
890
891 CALL keyword_create(keyword, __location__, name="PFACTOR", &
892 description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
893 usage="PFACTOR {real}", &
894 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
895 CALL section_add_keyword(section, keyword)
896 CALL keyword_release(keyword)
897
898 CALL keyword_create(keyword, __location__, name="MIN_RADIUS", &
899 description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
900 " obtained with the progression factor.", &
901 usage="MIN_RADIUS {real}", &
902 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
903 CALL section_add_keyword(section, keyword)
904 CALL keyword_release(keyword)
905
906 CALL keyword_create(keyword, __location__, name="RADII", &
907 description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
908 " of this keyword disables all other keywords of this section.", &
909 usage="RADII {real} {real} .. {real}", &
910 unit_str="angstrom", n_var=-1, type_of_var=real_t)
911 CALL section_add_keyword(section, keyword)
912 CALL keyword_release(keyword)
913
914 CALL keyword_create(keyword, __location__, name="GCUT", &
915 description="Cutoff for charge fit in G-space.", &
916 usage="GCUT {real}", &
917 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
918 CALL section_add_keyword(section, keyword)
919 CALL keyword_release(keyword)
920
921 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
922 description="Controls the printing of basic information during the run", &
923 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
924
925 CALL keyword_create(keyword, __location__, name="CONDITION_NUMBER", &
926 description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
927 usage="CONDITION_NUMBER <LOGICAL>", &
928 default_l_val=.false., lone_keyword_l_val=.true.)
929 CALL section_add_keyword(print_key, keyword)
930 CALL keyword_release(keyword)
931
932 CALL section_add_subsection(section, print_key)
933 CALL section_release(print_key)
934
935 END SUBROUTINE create_density_fitting_section
936
937! **************************************************************************************************
938!> \brief creates the input section for the relativistic part
939!> \param section the section to create
940!> \author jens
941! **************************************************************************************************
942 SUBROUTINE create_relativistic_section(section)
943 TYPE(section_type), POINTER :: section
944
945 TYPE(keyword_type), POINTER :: keyword
946
947 cpassert(.NOT. ASSOCIATED(section))
948 CALL section_create(section, __location__, name="relativistic", &
949 description="parameters needed and setup for relativistic calculations", &
950 n_keywords=5, n_subsections=0, repeats=.false.)
951
952 NULLIFY (keyword)
953
954 CALL keyword_create(keyword, __location__, name="method", &
955 description="type of relativistic correction used", &
956 usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
957 enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
958 enum_i_vals=[rel_none, rel_dkh, rel_zora], &
959 enum_desc=s2a("Use no relativistic correction", &
960 "Use Douglas-Kroll-Hess method", &
961 "Use ZORA method"))
962 CALL section_add_keyword(section, keyword)
963 CALL keyword_release(keyword)
964
965 CALL keyword_create(keyword, __location__, name="DKH_order", &
966 description="The order of the DKH transformation ", &
967 usage="DKH_order 2", default_i_val=2)
968 CALL section_add_keyword(section, keyword)
969 CALL keyword_release(keyword)
970
971 CALL keyword_create(keyword, __location__, name="ZORA_type", &
972 description="Type of ZORA method to be used", &
973 usage="ZORA_type scMP", default_i_val=rel_zora_full, &
974 enum_c_vals=s2a("FULL", "MP", "scMP"), &
975 enum_desc=s2a("Full ZORA method (not implemented)", &
976 "ZORA with atomic model potential", &
977 "Scaled ZORA with atomic model potential"), &
978 enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
979 CALL section_add_keyword(section, keyword)
980 CALL keyword_release(keyword)
981
982 CALL keyword_create(keyword, __location__, name="transformation", &
983 description="Type of DKH transformation", &
984 usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
985 enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
986 enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
987 enum_desc=s2a("Use full matrix transformation", &
988 "Use transformation blocked by molecule", &
989 "Use atomic blocks"))
990 CALL section_add_keyword(section, keyword)
991 CALL keyword_release(keyword)
992
993 CALL keyword_create(keyword, __location__, name="z_cutoff", &
994 description="The minimal atomic number considered for atom transformation", &
995 usage="z_cutoff 50", default_i_val=1)
996 CALL section_add_keyword(section, keyword)
997 CALL keyword_release(keyword)
998
999 CALL keyword_create(keyword, __location__, name="potential", &
1000 description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
1001 usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
1002 enum_c_vals=s2a("FULL", "ERFC"), &
1003 enum_i_vals=[rel_pot_full, rel_pot_erfc])
1004 CALL section_add_keyword(section, keyword)
1005 CALL keyword_release(keyword)
1006
1007 END SUBROUTINE create_relativistic_section
1008
1009! **************************************************************************************************
1010!> \brief creates the KG section
1011!> \param section ...
1012!> \author Martin Haeufel [2012.07]
1013! **************************************************************************************************
1014 SUBROUTINE create_kg_section(section)
1015 TYPE(section_type), POINTER :: section
1016
1017 TYPE(keyword_type), POINTER :: keyword
1018 TYPE(section_type), POINTER :: print_key, subsection
1019
1020 cpassert(.NOT. ASSOCIATED(section))
1021 CALL section_create(section, __location__, name="KG_METHOD", &
1022 description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
1023 " into molecular subunits", &
1024 n_keywords=0, n_subsections=1, repeats=.false., &
1025 citations=[iannuzzi2006, brelaz1979, andermatt2016])
1026
1027 NULLIFY (keyword, subsection, print_key)
1028
1029 ! add a XC section
1030 CALL create_xc_section(subsection)
1031 CALL section_add_subsection(section, subsection)
1032 CALL section_release(subsection)
1033
1034 ! add LRI section
1035 CALL create_lrigpw_section(subsection)
1036 CALL section_add_subsection(section, subsection)
1037 CALL section_release(subsection)
1038
1039 CALL keyword_create(keyword, __location__, name="COLORING_METHOD", &
1040 description="Which algorithm to use for coloring.", &
1041 usage="COLORING_METHOD GREEDY", &
1042 default_i_val=kg_color_dsatur, &
1043 enum_c_vals=s2a("DSATUR", "GREEDY"), &
1044 enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
1045 "Greedy, fast coloring, less accurate"), &
1046 enum_i_vals=[kg_color_dsatur, kg_color_greedy])
1047 CALL section_add_keyword(section, keyword)
1048 CALL keyword_release(keyword)
1049
1050 CALL keyword_create(keyword, __location__, name="TNADD_METHOD", &
1051 description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
1052 usage="TNADD_METHOD ATOMIC", &
1053 default_i_val=kg_tnadd_embed, &
1054 enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
1055 enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
1056 "Use full embedding potential with RI density fitting", &
1057 "Use sum of atomic model potentials", &
1058 "Do not use kinetic energy embedding"), &
1059 enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
1060 CALL section_add_keyword(section, keyword)
1061 CALL keyword_release(keyword)
1062
1063 CALL keyword_create(keyword, __location__, name="INTEGRATION_GRID", &
1064 description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1065 usage="INTEGRATION_GRID MEDIUM", &
1066 default_c_val="MEDIUM")
1067 CALL section_add_keyword(section, keyword)
1068 CALL keyword_release(keyword)
1069
1070 CALL section_create(subsection, __location__, name="PRINT", &
1071 description="Print section", &
1072 n_keywords=0, n_subsections=1, repeats=.false.)
1073
1074 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
1075 description="Controls the printing of the neighbor lists.", &
1076 print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1077
1078 CALL keyword_create(keyword, __location__, &
1079 name="SAB_ORB_FULL", &
1080 description="Activates the printing of the full orbital "// &
1081 "orbital neighbor lists.", &
1082 default_l_val=.false., &
1083 lone_keyword_l_val=.true.)
1084 CALL section_add_keyword(print_key, keyword)
1085 CALL keyword_release(keyword)
1086
1087 CALL keyword_create(keyword, __location__, &
1088 name="SAB_ORB_MOLECULAR", &
1089 description="Activates the printing of the orbital "// &
1090 "orbital neighbor lists for molecular subsets.", &
1091 default_l_val=.false., &
1092 lone_keyword_l_val=.true.)
1093 CALL section_add_keyword(print_key, keyword)
1094 CALL keyword_release(keyword)
1095
1096 CALL keyword_create(keyword, __location__, &
1097 name="SAC_KIN", &
1098 description="Activates the printing of the orbital "// &
1099 "atomic potential neighbor list.", &
1100 default_l_val=.false., &
1101 lone_keyword_l_val=.true.)
1102 CALL section_add_keyword(print_key, keyword)
1103 CALL keyword_release(keyword)
1104
1105 CALL section_add_subsection(subsection, print_key)
1106 CALL section_release(print_key)
1107
1108 CALL section_add_subsection(section, subsection)
1109 CALL section_release(subsection)
1110
1111 END SUBROUTINE create_kg_section
1112
1113! **************************************************************************************************
1114!> \brief Create the BSSE section for counterpoise correction
1115!> \param section the section to create
1116!> \author teo
1117! **************************************************************************************************
1118 SUBROUTINE create_bsse_section(section)
1119 TYPE(section_type), POINTER :: section
1120
1121 TYPE(keyword_type), POINTER :: keyword
1122 TYPE(section_type), POINTER :: subsection
1123
1124 cpassert(.NOT. ASSOCIATED(section))
1125 CALL section_create(section, __location__, name="BSSE", &
1126 description="This section is used to set up the BSSE calculation. "// &
1127 "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1128 "with the GHOST keyword specified, in addition to the other required fields.", &
1129 n_keywords=3, n_subsections=1, repeats=.false.)
1130
1131 NULLIFY (keyword, subsection)
1132 ! FRAGMENT SECTION
1133 CALL section_create(subsection, __location__, name="FRAGMENT", &
1134 description="Specify the atom number belonging to this fragment.", &
1135 n_keywords=2, n_subsections=0, repeats=.true.)
1136
1137 CALL keyword_create(keyword, __location__, name="LIST", &
1138 description="Specifies a list of atoms.", &
1139 usage="LIST {integer} {integer} .. {integer}", &
1140 repeats=.true., n_var=-1, type_of_var=integer_t)
1141 CALL section_add_keyword(subsection, keyword)
1142 CALL keyword_release(keyword)
1143
1144 CALL section_add_subsection(section, subsection)
1145 CALL section_release(subsection)
1146
1147 ! CONFIGURATION SECTION
1148 CALL section_create(subsection, __location__, name="CONFIGURATION", &
1149 description="Specify additional parameters for the combinatorial configurations. "// &
1150 "Use this section to manually specify charge and multiplicity of the fragments "// &
1151 "and their combinations.", &
1152 n_keywords=2, n_subsections=0, repeats=.true.)
1153
1154 CALL keyword_create(keyword, __location__, name="GLB_CONF", &
1155 description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1156 "1 specifies the respective fragment as used, 0 as unused.", &
1157 usage="GLB_CONF {integer} {integer} .. {integer}", &
1158 n_var=-1, type_of_var=integer_t)
1159 CALL section_add_keyword(subsection, keyword)
1160 CALL keyword_release(keyword)
1161
1162 CALL keyword_create(keyword, __location__, name="SUB_CONF", &
1163 description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1164 "1 specifies the respective fragment as real, 0 as ghost.", &
1165 usage="SUB_CONF {integer} {integer} .. {integer}", &
1166 n_var=-1, type_of_var=integer_t)
1167 CALL section_add_keyword(subsection, keyword)
1168 CALL keyword_release(keyword)
1169
1170 CALL keyword_create(keyword, __location__, &
1171 name="MULTIPLICITY", &
1172 variants=["MULTIP"], &
1173 description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1174 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1175 "even number and 2 (doublet) for an odd number of electrons.", &
1176 usage="MULTIPLICITY 3", &
1177 default_i_val=0) ! this default value is just a flag to get the above
1178 CALL section_add_keyword(subsection, keyword)
1179 CALL keyword_release(keyword)
1180
1181 CALL keyword_create(keyword, __location__, name="CHARGE", &
1182 description="The total charge for each fragment.", &
1183 usage="CHARGE -1", &
1184 default_i_val=0)
1185 CALL section_add_keyword(subsection, keyword)
1186 CALL keyword_release(keyword)
1187 CALL section_add_subsection(section, subsection)
1188 CALL section_release(subsection)
1189
1190 CALL section_create(subsection, __location__, name="FRAGMENT_ENERGIES", &
1191 description="This section contains the energies of the fragments already"// &
1192 " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1193 n_keywords=2, n_subsections=0, repeats=.true.)
1194 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1195 description="The energy computed for each fragment", repeats=.true., &
1196 usage="{REAL}", type_of_var=real_t)
1197 CALL section_add_keyword(subsection, keyword)
1198 CALL keyword_release(keyword)
1199 CALL section_add_subsection(section, subsection)
1200 CALL section_release(subsection)
1201
1202 CALL create_print_bsse_section(subsection)
1203 CALL section_add_subsection(section, subsection)
1204 CALL section_release(subsection)
1205
1206 END SUBROUTINE create_bsse_section
1207
1208! **************************************************************************************************
1209!> \brief Create the print bsse section
1210!> \param section the section to create
1211!> \author teo
1212! **************************************************************************************************
1213 SUBROUTINE create_print_bsse_section(section)
1214 TYPE(section_type), POINTER :: section
1215
1216 TYPE(section_type), POINTER :: print_key
1217
1218 cpassert(.NOT. ASSOCIATED(section))
1219 CALL section_create(section, __location__, name="print", &
1220 description="Section of possible print options in BSSE code.", &
1221 n_keywords=0, n_subsections=1, repeats=.false.)
1222
1223 NULLIFY (print_key)
1224 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1225 description="Controls the printing of information regarding the run.", &
1226 print_level=low_print_level, filename="__STD_OUT__")
1227 CALL section_add_subsection(section, print_key)
1228 CALL section_release(print_key)
1229
1230 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1231 description="Controls the dumping of the restart file during BSSE runs. "// &
1232 "By default the restart is updated after each configuration calculation is "// &
1233 "completed.", &
1234 print_level=silent_print_level, common_iter_levels=0, &
1235 add_last=add_last_numeric, filename="")
1236 CALL section_add_subsection(section, print_key)
1237 CALL section_release(print_key)
1238
1239 END SUBROUTINE create_print_bsse_section
1240
1241! **************************************************************************************************
1242!> \brief input section for optional parameters for RIGPW
1243!> \param section the section to create
1244!> \author JGH [06.2017]
1245! **************************************************************************************************
1246 SUBROUTINE create_rigpw_section(section)
1247 TYPE(section_type), POINTER :: section
1248
1249 cpassert(.NOT. ASSOCIATED(section))
1250 CALL section_create(section, __location__, name="RIGPW", &
1251 description="This section specifies optional parameters for RIGPW.", &
1252 n_keywords=1, n_subsections=0, repeats=.false.)
1253
1254! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1255! description="Specifies whether to calculate the inverse or the "// &
1256! "pseudoinverse of the overlap matrix of the auxiliary "// &
1257! "basis set. Calculating the pseudoinverse is necessary "// &
1258! "for very large auxiliary basis sets, but more expensive. "// &
1259! "Using the pseudoinverse, consistent forces are not "// &
1260! "guaranteed yet.", &
1261! usage="RI_OVERLAP_MATRIX INVERSE", &
1262! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1263! "AUTOSELECT"), &
1264! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1265! "Calculate the pseuodinverse of the overlap matrix "// &
1266! "using singular value decomposition.", &
1267! "Calculate the pseudoinverse of the overlap matrix "// &
1268! "by prior diagonalization.", &
1269! "Choose automatically for each pair whether to "// &
1270! "calculate the inverse or pseudoinverse based on the "// &
1271! "condition number of the overlap matrix for each pair. "// &
1272! "Calculating the pseudoinverse is much more expensive."), &
1273! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1274! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1275! default_i_val=do_lri_inv)
1276! CALL section_add_keyword(section, keyword)
1277! CALL keyword_release(keyword)
1278
1279 END SUBROUTINE create_rigpw_section
1280
1281! **************************************************************************************************
1282!> \brief creates the multigrid
1283!> \param section input section to create
1284!> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1285!> should be created
1286!> \author fawzi
1287! **************************************************************************************************
1288 SUBROUTINE create_mgrid_section(section, create_subsections)
1289 TYPE(section_type), POINTER :: section
1290 LOGICAL, INTENT(in) :: create_subsections
1291
1292 TYPE(keyword_type), POINTER :: keyword
1293 TYPE(section_type), POINTER :: subsection
1294
1295 cpassert(.NOT. ASSOCIATED(section))
1296 CALL section_create(section, __location__, name="mgrid", &
1297 description="Controls the multigrid used by GPW/GAPW to represent densities, "// &
1298 "potentials, and Gaussian products on real-space grids.", &
1299 n_keywords=5, n_subsections=1, repeats=.false.)
1300 NULLIFY (keyword)
1301 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1302 description="Number of multigrid levels. Smooth Gaussian products can be mapped to "// &
1303 "coarser levels, while sharper products require finer levels.", &
1304 usage="ngrids 1", default_i_val=4)
1305 CALL section_add_keyword(section, keyword)
1306 CALL keyword_release(keyword)
1307
1308 CALL keyword_create(keyword, __location__, name="cutoff", &
1309 description= &
1310 "Plane-wave cutoff of the finest real-space grid level. "// &
1311 "Increasing this value improves the grid representation, but it is "// &
1312 "not a substitute for converging the Gaussian basis set. "// &
1313 "Default value for SE or DFTB calculation is 1.0 [Ry].", &
1314 usage="cutoff 300", &
1315 default_r_val=cp_unit_to_cp2k(value=280.0_dp, unit_str="Ry"), &
1316 n_var=1, unit_str="Ry")
1317 CALL section_add_keyword(section, keyword)
1318 CALL keyword_release(keyword)
1319
1320 CALL keyword_create(keyword, __location__, name="progression_factor", &
1321 description="Factor used to derive the cutoff of coarser multigrid levels when "// &
1322 "they are not given explicitly.", &
1323 usage="progression_factor <integer>", default_r_val=3._dp)
1324 CALL section_add_keyword(section, keyword)
1325 CALL keyword_release(keyword)
1326
1327 CALL keyword_create(keyword, __location__, name="commensurate", &
1328 description="If the grids should be commensurate. If true overrides "// &
1329 "the progression factor and the cutoffs of the sub grids", &
1330 usage="commensurate", default_l_val=.false., &
1331 lone_keyword_l_val=.true.)
1332 CALL section_add_keyword(section, keyword)
1333 CALL keyword_release(keyword)
1334
1335 CALL keyword_create(keyword, __location__, name="realspace", &
1336 description="If both rho and rho_gspace are needed ", &
1337 usage="realspace", default_l_val=.false., &
1338 lone_keyword_l_val=.true.)
1339 CALL section_add_keyword(section, keyword)
1340 CALL keyword_release(keyword)
1341
1342 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1343 variants=["RELATIVE_CUTOFF"], &
1344 description="Controls to which multigrid level a Gaussian product is mapped. "// &
1345 "It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values "// &
1346 "keep more Gaussian products on finer grids and can be important for accurate "// &
1347 "energies, forces, stress tensors, and variable-cell simulations.", &
1348 usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1349 unit_str="Ry")
1350 CALL section_add_keyword(section, keyword)
1351 CALL keyword_release(keyword)
1352
1353 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1354 description="Activate a manual setting of the multigrids", &
1355 usage="MULTIGRID_SET", default_l_val=.false.)
1356 CALL section_add_keyword(section, keyword)
1357 CALL keyword_release(keyword)
1358
1359 CALL keyword_create(keyword, __location__, &
1360 name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1361 description="Skips load balancing on distributed multigrids. "// &
1362 "Memory usage is O(p) so may be used "// &
1363 "for all but the very largest runs.", &
1364 usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1365 default_l_val=.false., &
1366 lone_keyword_l_val=.true.)
1367! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1368! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1369! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1370! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1371
1372 CALL section_add_keyword(section, keyword)
1373 CALL keyword_release(keyword)
1374
1375 CALL keyword_create(keyword, __location__, name="MULTIGRID_CUTOFF", &
1376 variants=["CUTOFF_LIST"], &
1377 description="List of cutoff values to set up multigrids manually", &
1378 usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1379 n_var=-1, &
1380 type_of_var=real_t, &
1381 unit_str="Ry")
1382 CALL section_add_keyword(section, keyword)
1383 CALL keyword_release(keyword)
1384
1385 IF (create_subsections) THEN
1386 NULLIFY (subsection)
1387 CALL create_rsgrid_section(subsection)
1388 CALL section_add_subsection(section, subsection)
1389 CALL section_release(subsection)
1390
1391 NULLIFY (subsection)
1392 CALL create_interp_section(subsection)
1393 CALL section_add_subsection(section, subsection)
1394 CALL section_release(subsection)
1395 END IF
1396 END SUBROUTINE create_mgrid_section
1397
1398! **************************************************************************************************
1399!> \brief creates the interpolation section
1400!> \param section ...
1401!> \author tlaino
1402! **************************************************************************************************
1403 SUBROUTINE create_interp_section(section)
1404 TYPE(section_type), POINTER :: section
1405
1406 TYPE(keyword_type), POINTER :: keyword
1407 TYPE(section_type), POINTER :: print_key
1408
1409 cpassert(.NOT. ASSOCIATED(section))
1410 CALL section_create(section, __location__, name="interpolator", &
1411 description="kind of interpolation used between the multigrids", &
1412 n_keywords=5, n_subsections=0, repeats=.false.)
1413
1414 NULLIFY (keyword, print_key)
1415
1416 CALL keyword_create(keyword, __location__, name="kind", &
1417 description="The interpolator to use. SPLINE3 automatically enables commensurate grids.", &
1418 usage="kind spline3", &
1419 default_i_val=pw_interp, &
1420 enum_c_vals=s2a("pw", "spline3"), &
1421 enum_i_vals=[pw_interp, spline3_pbc_interp])
1422 CALL section_add_keyword(section, keyword)
1423 CALL keyword_release(keyword)
1424
1425 CALL keyword_create(keyword, __location__, name="safe_computation", &
1426 description="if a non unrolled calculation is to be performed in parallel", &
1427 usage="safe_computation OFF", &
1428 default_l_val=.false., &
1429 lone_keyword_l_val=.true.)
1430 CALL section_add_keyword(section, keyword)
1431 CALL keyword_release(keyword)
1432
1433 CALL keyword_create(keyword, __location__, name="aint_precond", &
1434 description="the approximate inverse to use to get the starting point"// &
1435 " for the linear solver of the spline3 methods", &
1436 usage="aint_precond copy", &
1437 default_i_val=precond_spl3_aint, &
1438 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1439 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1440 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1441 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1442 CALL section_add_keyword(section, keyword)
1443 CALL keyword_release(keyword)
1444
1445 CALL keyword_create(keyword, __location__, name="precond", &
1446 description="The preconditioner used"// &
1447 " for the linear solver of the spline3 methods", &
1448 usage="PRECOND copy", &
1449 default_i_val=precond_spl3_3, &
1450 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1451 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1452 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1453 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1454 CALL section_add_keyword(section, keyword)
1455 CALL keyword_release(keyword)
1456
1457 CALL keyword_create(keyword, __location__, name="eps_x", &
1458 description="accuracy on the solution for spline3 the interpolators", &
1459 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1460 CALL section_add_keyword(section, keyword)
1461 CALL keyword_release(keyword)
1462
1463 CALL keyword_create(keyword, __location__, name="eps_r", &
1464 description="accuracy on the residual for spline3 the interpolators", &
1465 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1466 CALL section_add_keyword(section, keyword)
1467 CALL keyword_release(keyword)
1468
1469 CALL keyword_create(keyword, __location__, name="max_iter", &
1470 variants=['maxiter'], &
1471 description="the maximum number of iterations", &
1472 usage="max_iter 200", default_i_val=100)
1473 CALL section_add_keyword(section, keyword)
1474 CALL keyword_release(keyword)
1475
1476 NULLIFY (print_key)
1477 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1478 description="if convergence information about the linear solver"// &
1479 " of the spline methods should be printed", &
1480 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1481 each_iter_values=[10], filename="__STD_OUT__", &
1482 add_last=add_last_numeric)
1483 CALL section_add_subsection(section, print_key)
1484 CALL section_release(print_key)
1485
1486 END SUBROUTINE create_interp_section
1487
1488! **************************************************************************************************
1489!> \brief creates the sic (self interaction correction) section
1490!> \param section ...
1491!> \author fawzi
1492! **************************************************************************************************
1493 SUBROUTINE create_sic_section(section)
1494 TYPE(section_type), POINTER :: section
1495
1496 TYPE(keyword_type), POINTER :: keyword
1497
1498 cpassert(.NOT. ASSOCIATED(section))
1499 CALL section_create(section, __location__, name="sic", &
1500 description="parameters for the self interaction correction", &
1501 n_keywords=6, n_subsections=0, repeats=.false., &
1502 citations=[vandevondele2005b, perdew1981, avezac2005])
1503
1504 NULLIFY (keyword)
1505
1506 CALL keyword_create(keyword, __location__, name="SIC_SCALING_A", &
1507 description="Scaling of the coulomb term in sic [experimental]", &
1508 usage="SIC_SCALING_A 0.5", &
1509 citations=[vandevondele2005b], &
1510 default_r_val=1.0_dp)
1511 CALL section_add_keyword(section, keyword)
1512 CALL keyword_release(keyword)
1513
1514 CALL keyword_create(keyword, __location__, name="SIC_SCALING_B", &
1515 description="Scaling of the xc term in sic [experimental]", &
1516 usage="SIC_SCALING_B 0.5", &
1517 citations=[vandevondele2005b], &
1518 default_r_val=1.0_dp)
1519 CALL section_add_keyword(section, keyword)
1520 CALL keyword_release(keyword)
1521
1522 CALL keyword_create(keyword, __location__, name="SIC_METHOD", &
1523 description="Method used to remove the self interaction", &
1524 usage="SIC_METHOD MAURI_US", &
1525 default_i_val=sic_none, &
1526 enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1527 enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1528 enum_desc=s2a("Do not apply a sic correction", &
1529 "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1530 " on the spin density / doublet unpaired orbital", &
1531 "Employ a (scaled) Perdew-Zunger expression"// &
1532 " on the spin density / doublet unpaired orbital", &
1533 "The average density correction", &
1534 "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1535 citations=[vandevondele2005b, perdew1981, avezac2005])
1536 CALL section_add_keyword(section, keyword)
1537 CALL keyword_release(keyword)
1538
1539 CALL keyword_create(keyword, __location__, name="ORBITAL_SET", &
1540 description="Type of orbitals treated with the SIC", &
1541 usage="ORBITAL_SET ALL", &
1542 default_i_val=sic_list_unpaired, &
1543 enum_c_vals=s2a("UNPAIRED", "ALL"), &
1544 enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1545 "correction for all orbitals, requires a LSD or ROKS calculation"), &
1546 enum_i_vals=[sic_list_unpaired, sic_list_all])
1547 CALL section_add_keyword(section, keyword)
1548 CALL keyword_release(keyword)
1549
1550 END SUBROUTINE create_sic_section
1551
1552! **************************************************************************************************
1553!> \brief creates the low spin roks section
1554!> \param section ...
1555!> \author Joost VandeVondele
1556! **************************************************************************************************
1557 SUBROUTINE create_low_spin_roks_section(section)
1558 TYPE(section_type), POINTER :: section
1559
1560 TYPE(keyword_type), POINTER :: keyword
1561
1562 cpassert(.NOT. ASSOCIATED(section))
1563 CALL section_create(section, __location__, name="LOW_SPIN_ROKS", &
1564 description="Specify the details of the low spin ROKS method. "// &
1565 "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1566 " with an energy scaling factor, and a prescription of the spin state. "// &
1567 "With METHOD GAPW, energies and orbital derivatives are supported for LDA/GGA, "// &
1568 "hybrids (without ADMM), tau-dependent meta-GGAs, and molecular GauXC/Skala. "// &
1569 "Nuclear forces, analytical stress, and native-grid Skala are not supported with GAPW. "// &
1570 "The GauXC path requires isolated all-electron calculations with HOST execution.", &
1571 n_keywords=6, n_subsections=0, repeats=.false.)
1572
1573 NULLIFY (keyword)
1574 CALL keyword_create(keyword, __location__, name="ENERGY_SCALING", &
1575 description="The scaling factors for each term added to the total energy. "// &
1576 "This list should contain one number for each term added to the total energy.", &
1577 usage="ENERGY_SCALING 1.0 -1.0 ", &
1578 n_var=-1, type_of_var=real_t, repeats=.false.)
1579 CALL section_add_keyword(section, keyword)
1580 CALL keyword_release(keyword)
1581 CALL keyword_create( &
1582 keyword, __location__, name="SPIN_CONFIGURATION", &
1583 description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1584 "This keyword should be repeated, each repetition corresponding to an additional term.", &
1585 usage="SPIN_CONFIGURATION 1 2", &
1586 n_var=-1, type_of_var=integer_t, repeats=.true.)
1587 CALL section_add_keyword(section, keyword)
1588 CALL keyword_release(keyword)
1589
1590 END SUBROUTINE create_low_spin_roks_section
1591
1592! **************************************************************************************************
1593!> \brief ...
1594!> \param section ...
1595! **************************************************************************************************
1596 SUBROUTINE create_rtp_section(section)
1597 TYPE(section_type), POINTER :: section
1598
1599 TYPE(keyword_type), POINTER :: keyword
1600 TYPE(section_type), POINTER :: print_key, print_section, subsection
1601
1602 NULLIFY (keyword)
1603 cpassert(.NOT. ASSOCIATED(section))
1604 CALL section_create(section, __location__, name="REAL_TIME_PROPAGATION", &
1605 description="Parameters needed to set up the real time propagation"// &
1606 " for the electron dynamics. This currently works only in the NVE ensemble.", &
1607 n_keywords=4, n_subsections=4, repeats=.false., &
1608 citations=[kunert2003, andermatt2016, mattiat2022])
1609
1610 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1611 description="Maximal number of iterations for the self consistent propagator loop.", &
1612 usage="MAX_ITER 10", &
1613 default_i_val=10)
1614 CALL section_add_keyword(section, keyword)
1615 CALL keyword_release(keyword)
1616
1617 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1618 description="Convergence criterion for the self consistent propagator loop.", &
1619 usage="EPS_ITER 1.0E-5", &
1620 default_r_val=1.0e-7_dp)
1621 CALL section_add_keyword(section, keyword)
1622 CALL keyword_release(keyword)
1623
1624 CALL keyword_create(keyword, __location__, name="ASPC_ORDER", &
1625 description="Speciefies how many steps will be used for extrapolation. "// &
1626 "One will be always used which is means X(t+dt)=X(t)", &
1627 usage="ASPC_ORDER 3", &
1628 default_i_val=3)
1629 CALL section_add_keyword(section, keyword)
1630 CALL keyword_release(keyword)
1631
1632 CALL keyword_create(keyword, __location__, name="MAT_EXP", &
1633 description="Which method should be used to calculate the exponential"// &
1634 " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1635 "and ARNOLDI otherwise.", &
1636 usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1637 enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1638 enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1639 enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1640 " with a taylor expansion of the exponential.", &
1641 "uses scaling and squaring together with the pade approximation", &
1642 "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1643 "combination with Crank Nicholson or density propagation", &
1644 "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1645 " only works for density propagation", &
1646 "Uses diagonalisation of the exponent matrices to determine the "// &
1647 "matrix exponential exactly. Only implemented for GWBSE."))
1648 CALL section_add_keyword(section, keyword)
1649 CALL keyword_release(keyword)
1650
1651 CALL keyword_create(keyword, __location__, name="DENSITY_PROPAGATION", &
1652 description="The density matrix is propagated instead of the molecular orbitals. "// &
1653 "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1654 "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1655 usage="DENSITY_PROPAGATION .TRUE.", &
1656 default_l_val=.false., lone_keyword_l_val=.true.)
1657 CALL section_add_keyword(section, keyword)
1658 CALL keyword_release(keyword)
1659
1660 CALL keyword_create(keyword, __location__, name="SC_CHECK_START", &
1661 description="Speciefies how many iteration steps will be done without "// &
1662 "a check for self consistency. Can save some time in big calculations.", &
1663 usage="SC_CHECK_START 3", &
1664 default_i_val=0)
1665 CALL section_add_keyword(section, keyword)
1666 CALL keyword_release(keyword)
1667
1668 CALL keyword_create(keyword, __location__, name="EXP_ACCURACY", &
1669 description="Accuracy for the taylor and pade approximation. "// &
1670 "This is only an upper bound bound since the norm used for the guess "// &
1671 "is an upper bound for the needed one.", &
1672 usage="EXP_ACCURACY 1.0E-6", &
1673 default_r_val=1.0e-9_dp)
1674 CALL section_add_keyword(section, keyword)
1675 CALL keyword_release(keyword)
1676
1677 CALL keyword_create(keyword, __location__, name="PROPAGATOR", &
1678 description="Which propagator should be used for the orbitals", &
1679 usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1680 enum_c_vals=s2a("ETRS", "CN", "EM"), &
1681 enum_i_vals=[do_etrs, do_cn, do_em], &
1682 enum_desc=s2a("enforced time reversible symmetry", &
1683 "Crank Nicholson propagator", &
1684 "Exponential midpoint propagator"))
1685 CALL section_add_keyword(section, keyword)
1686 CALL keyword_release(keyword)
1687
1688 CALL keyword_create(keyword, __location__, name="INITIAL_WFN", &
1689 description="Controls the initial WFN used for propagation. "// &
1690 "Note that some energy contributions may not be "// &
1691 "initialized in the restart cases, for instance "// &
1692 "electronic entropy energy in the case of smearing.", &
1693 usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1694 enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1695 enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1696 enum_desc=s2a("An SCF run is performed to get the initial state.", &
1697 "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1698 " if electronic constraints or restraints are used in the previous calculation, "// &
1699 "since these do not work in the rtp scheme.", &
1700 "use the wavefunction of a real time propagation/ehrenfest run"))
1701 CALL section_add_keyword(section, keyword)
1702 CALL keyword_release(keyword)
1703
1704 CALL keyword_create(keyword, __location__, name="APPLY_WFN_MIX_INIT_RESTART", &
1705 description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1706 "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1707 "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1708 "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1709 "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1710 "apply the mixing defined in the WFN_MIX section. Default is False.", &
1711 usage="APPLY_WFN_MIX_INIT_RESTART", &
1712 default_l_val=.false., lone_keyword_l_val=.true.)
1713 CALL section_add_keyword(section, keyword)
1714 CALL keyword_release(keyword)
1715
1716 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE", &
1717 description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1718 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1719 usage="APPLY_DELTA_PULSE", &
1720 default_l_val=.false., lone_keyword_l_val=.true.)
1721 CALL section_add_keyword(section, keyword)
1722 CALL keyword_release(keyword)
1723
1724 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE_MAG", &
1725 description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1726 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1727 usage="APPLY_DELTA_PULSE_MAG", &
1728 default_l_val=.false., lone_keyword_l_val=.true.)
1729 CALL section_add_keyword(section, keyword)
1730 CALL keyword_release(keyword)
1731
1732 CALL keyword_create(keyword, __location__, name="VELOCITY_GAUGE", &
1733 description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1734 " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1735 " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1736 usage="VELOCITY_GAUGE T", &
1737 default_l_val=.false., lone_keyword_l_val=.true.)
1738 CALL section_add_keyword(section, keyword)
1739 CALL keyword_release(keyword)
1740
1741 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG", &
1742 description="Define gauge origin for magnetic perturbation", &
1743 usage="GAUGE_ORIG COM", &
1744 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1745 enum_desc=s2a("Use Center of Mass", &
1746 "Use Center of Atomic Charges", &
1747 "Use User Defined Point (Keyword:REF_POINT)", &
1748 "Use Origin of Coordinate System"), &
1749 enum_i_vals=[use_mom_ref_com, &
1750 use_mom_ref_coac, &
1751 use_mom_ref_user, &
1752 use_mom_ref_zero], &
1753 default_i_val=use_mom_ref_com)
1754 CALL section_add_keyword(section, keyword)
1755 CALL keyword_release(keyword)
1756
1757 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG_MANUAL", &
1758 description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1759 usage="GAUGE_ORIG_MANUAL x y z", &
1760 repeats=.false., &
1761 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1762 type_of_var=real_t, &
1763 unit_str='bohr')
1764 CALL section_add_keyword(section, keyword)
1765 CALL keyword_release(keyword)
1766
1767 CALL keyword_create(keyword, __location__, name="VG_COM_NL", &
1768 description="apply gauge transformed non-local potential term"// &
1769 " only affects VELOCITY_GAUGE=.TRUE.", &
1770 usage="VG_COM_NL T", &
1771 default_l_val=.true., lone_keyword_l_val=.true.)
1772 CALL section_add_keyword(section, keyword)
1773 CALL keyword_release(keyword)
1774
1775 CALL keyword_create(keyword, __location__, name="COM_NL", &
1776 description="Include non-local commutator for periodic delta pulse."// &
1777 " only affects PERIODIC=.TRUE.", &
1778 usage="COM_NL", &
1779 default_l_val=.true., lone_keyword_l_val=.true.)
1780 CALL section_add_keyword(section, keyword)
1781 CALL keyword_release(keyword)
1782
1783 CALL keyword_create(keyword, __location__, name="LEN_REP", &
1784 description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1785 " This corresponds to a 1st order perturbation in the length gauge."// &
1786 " Note that this is NOT compatible with a periodic calculation!"// &
1787 " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1788 usage="LEN_REP T", &
1789 default_l_val=.false., lone_keyword_l_val=.true.)
1790 CALL section_add_keyword(section, keyword)
1791 CALL keyword_release(keyword)
1792
1793 CALL keyword_create(keyword, __location__, name="PERIODIC", &
1794 description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1795 " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1796 " the initial wfn with the velocity operator as perturbation."// &
1797 " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1798 " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1799 " and not for restarts (RT_RESTART).", &
1800 usage="PERIODIC", &
1801 default_l_val=.true., lone_keyword_l_val=.true.)
1802 CALL section_add_keyword(section, keyword)
1803 CALL keyword_release(keyword)
1804
1805 CALL keyword_create(keyword, __location__, name="LOCALIZE", &
1806 description="Localise the Molecular orbitals each n steps "// &
1807 "real-time propagated TDDFT, 0 means never localise", &
1808 usage="LOCALIZE", default_i_val=0)
1809 CALL section_add_keyword(section, keyword)
1810 CALL keyword_release(keyword)
1811
1812 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_DIRECTION", &
1813 description="Direction of the applied electric field. The k vector is given as"// &
1814 " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1815 " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1816 " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1817 usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1818 type_of_var=integer_t)
1819 CALL section_add_keyword(section, keyword)
1820 CALL keyword_release(keyword)
1821
1822 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_SCALE", &
1823 description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1824 " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1825 " applied electric field in atomic units.", &
1826 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1827 CALL section_add_keyword(section, keyword)
1828 CALL keyword_release(keyword)
1829
1830 CALL keyword_create(keyword, __location__, name="HFX_BALANCE_IN_CORE", &
1831 description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1832 " of the integrals, balanced with respect to the in core steps.", &
1833 usage="HFX_BALANCE_IN_CORE", &
1834 default_l_val=.false., lone_keyword_l_val=.true.)
1835 CALL section_add_keyword(section, keyword)
1836 CALL keyword_release(keyword)
1837
1838 CALL keyword_create(keyword, __location__, name="MCWEENY_MAX_ITER", &
1839 description="Determines the maximum amount of McWeeny steps used after each converged"// &
1840 " step in density propagation", &
1841 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1842 CALL section_add_keyword(section, keyword)
1843 CALL keyword_release(keyword)
1844
1845 CALL keyword_create( &
1846 keyword, __location__, name="ACCURACY_REFINEMENT", &
1847 description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1848 " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1849 " reduced for these calculations.", &
1850 usage="ACCURACY_REFINEMENT", default_i_val=100)
1851 CALL section_add_keyword(section, keyword)
1852 CALL keyword_release(keyword)
1853
1854 CALL keyword_create(keyword, __location__, name="MCWEENY_EPS", &
1855 description="Threshold after which McWeeny is terminated", &
1856 usage="MCWEENY_EPS 0.00001", &
1857 default_r_val=0.0_dp)
1858 CALL section_add_keyword(section, keyword)
1859 CALL keyword_release(keyword)
1860
1861 NULLIFY (print_section)
1862 CALL section_create(print_section, __location__, name="PRINT", &
1863 description="Section of possible print options for an RTP runs", &
1864 repeats=.false.)
1865
1866 NULLIFY (print_key)
1867 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1868 description="Controls the printing within real time propagation and Eherenfest dynamics", &
1869 print_level=low_print_level, filename="__STD_OUT__")
1870 CALL section_add_subsection(print_section, print_key)
1871 CALL section_release(print_key)
1872
1873 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1874 description="Controls the dumping of the latest wavefunction restart "// &
1875 "file during rtp. In density propagation this controls the printing "// &
1876 "of density matrix. See also RESTART_HISTORY.", &
1877 print_level=low_print_level, common_iter_levels=3, &
1878 each_iter_names=s2a("MD"), each_iter_values=[20], &
1879 add_last=add_last_numeric, filename="RESTART", do_backup=.true.)
1880 CALL section_add_subsection(print_section, print_key)
1881 CALL section_release(print_key)
1882
1883 CALL cp_print_key_section_create(print_key, __location__, "RESTART_HISTORY", &
1884 description="Dumps unique wavefunction restart files during the run, "// &
1885 "keeping all of them. In density propagation it dumps the density "// &
1886 "matrix instead. For the latest wavefunction restart file, see RESTART.", &
1887 print_level=low_print_level, common_iter_levels=0, &
1888 each_iter_names=s2a("MD"), &
1889 each_iter_values=[500], &
1890 filename="RESTART", do_backup=.true.)
1891 CALL section_add_subsection(print_section, print_key)
1892 CALL section_release(print_key)
1893
1894 CALL cp_print_key_section_create(print_key, __location__, "FIELD", &
1895 description="Print the time-dependent field applied during an EMD simulation in "// &
1896 "atomic unit.", &
1897 print_level=high_print_level, common_iter_levels=1, &
1898 each_iter_names=s2a("MD"), &
1899 each_iter_values=[1], &
1900 filename="FIELD")
1901 CALL section_add_subsection(print_section, print_key)
1902 CALL section_release(print_key)
1903
1904 CALL create_projection_rtp_section(print_key)
1905 CALL section_add_subsection(print_section, print_key)
1906 CALL section_release(print_key)
1907
1908 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_INT", &
1909 description="Print the integral of the current density (only if the"// &
1910 " imaginary part of the density is NOT zero).", &
1911 print_level=high_print_level, common_iter_levels=1, &
1912 each_iter_names=s2a("MD"), &
1913 each_iter_values=[1], &
1914 filename="rtp_j_int")
1915 CALL section_add_subsection(print_section, print_key)
1916 CALL section_release(print_key)
1917
1918 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
1919 description="Print the current during an EMD simulation to cube files.", &
1920 print_level=high_print_level, common_iter_levels=0, &
1921 each_iter_names=s2a("MD"), &
1922 each_iter_values=[20], &
1923 filename="current", do_backup=.true.)
1924 CALL keyword_create(keyword, __location__, name="STRIDE", &
1925 description="The stride (X,Y,Z) used to write the cube file "// &
1926 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1927 " 1 number valid for all components.", &
1928 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1929 CALL section_add_keyword(print_key, keyword)
1930 CALL keyword_release(keyword)
1931
1932 CALL section_add_subsection(print_section, print_key)
1933 CALL section_release(print_key)
1934
1935 ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1936 CALL cp_print_key_section_create(print_key, __location__, "DENSITY_MATRIX", &
1937 description="Prints the density matrix at iterations in clear text to a file", &
1938 print_level=high_print_level, common_iter_levels=0, &
1939 each_iter_names=s2a("MD"), &
1940 each_iter_values=[1], &
1941 filename="rho")
1942 CALL section_add_subsection(print_section, print_key)
1943 CALL section_release(print_key)
1944 ! Marek : Moments ASCII print
1945 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS", &
1946 description="Prints the time-dependent electronic moments at "// &
1947 "iterations in clear text to a file.", &
1948 print_level=high_print_level, common_iter_levels=1, &
1949 each_iter_names=s2a("MD"), &
1950 each_iter_values=[1], &
1951 filename="__STD_OUT__")
1952 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1953 variants=s2a("REF"), &
1954 description="Define the reference point for the calculation of the electrostatic moment.", &
1955 usage="REFERENCE COM", &
1956 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1957 enum_desc=s2a("Use Center of Mass", &
1958 "Use Center of Atomic Charges", &
1959 "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1960 "Use Origin of Coordinate System"), &
1961 enum_i_vals=[use_mom_ref_com, &
1962 use_mom_ref_coac, &
1963 use_mom_ref_user, &
1964 use_mom_ref_zero], &
1965 default_i_val=use_mom_ref_coac)
1966 CALL section_add_keyword(print_key, keyword)
1967 CALL keyword_release(keyword)
1968
1969 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1970 variants=s2a("REF_POINT"), &
1971 description="Fixed reference point for the calculations of the electrostatic moment.", &
1972 usage="REFERENCE_POINT x y z", &
1973 repeats=.false., &
1974 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1975 type_of_var=real_t, &
1976 unit_str='angstrom')
1977 CALL section_add_keyword(print_key, keyword)
1978 CALL keyword_release(keyword)
1979 CALL section_add_subsection(print_section, print_key)
1980 CALL section_release(print_key)
1981 ! Marek : Fourier transform of MOMENTS ASCII print
1982 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS_FT", &
1983 description="Prints the calculated Fourier transform of "// &
1984 "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1985 "can be supplied with starting time.", &
1986 print_level=medium_print_level, common_iter_levels=0, &
1987 each_iter_names=s2a("MD"), &
1988 each_iter_values=[1], &
1989 filename="MOMENTS_FT")
1990 CALL section_add_subsection(print_section, print_key)
1991 CALL section_release(print_key)
1992 ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1993 CALL cp_print_key_section_create(print_key, __location__, "POLARIZABILITY", &
1994 description="Prints the chosen element of the energy dependent polarizability tensor "// &
1995 "to a specified file. The tensor is calculated as ratio of "// &
1996 "Fourier transform of the dipole "// &
1997 "moment trace and Fourier transform of the applied field "// &
1998 "(for delta kick, constant real field is applied.", &
1999 print_level=medium_print_level, common_iter_levels=0, &
2000 each_iter_names=s2a("MD"), &
2001 each_iter_values=[1], &
2002 filename="POLARIZABILITY")
2003 CALL keyword_create(keyword, __location__, "ELEMENT", &
2004 description="Specifies the element of polarizability which is to be printed out "// &
2005 "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
2006 "the optimal values - for applied electric field (both delta pulse and RT field) "// &
2007 "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
2008 type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.true.)
2009 CALL section_add_keyword(print_key, keyword)
2010 CALL keyword_release(keyword)
2011 CALL section_add_subsection(print_section, print_key)
2012 CALL section_release(print_key)
2013 ! Liouvillian eigenvalue diagnostic (linearized RT-BSE, TDA only)
2014 CALL cp_print_key_section_create(print_key, __location__, "LIOUVILLIAN_EIG", &
2015 description="Prints the eigenvalues of the linearized RT-BSE "// &
2016 "Liouvillian on the OV subspace, computed once at job init from a "// &
2017 "matrix-free probe of the kernel (no time propagation). In TDA this "// &
2018 "equals the Casida-A eigenvalue problem and gives a broadening-free, "// &
2019 "finite-time-free correctness check against bse_full.F. "// &
2020 "Activated by RTBSE%DIAGNOSE_LIOUVILLIAN_EIG. Output lists "// &
2021 "eigenvalues in atomic units and eV.", &
2022 print_level=medium_print_level, common_iter_levels=0, &
2023 each_iter_names=s2a("MD"), &
2024 each_iter_values=[1], &
2025 filename="LIOUVILLIAN_EIG")
2026 CALL section_add_subsection(print_section, print_key)
2027 CALL section_release(print_key)
2028
2029 CALL cp_print_key_section_create(print_key, __location__, "E_CONSTITUENTS", &
2030 description="Print the energy constituents (relevant to RTP) which make up "// &
2031 "the Total Energy", &
2032 print_level=high_print_level, common_iter_levels=1, &
2033 each_iter_names=s2a("MD"), &
2034 each_iter_values=[1], &
2035 filename="rtp")
2036 CALL section_add_subsection(print_section, print_key)
2037 CALL section_release(print_key)
2038
2039 CALL section_add_subsection(section, print_section)
2040 CALL section_release(print_section)
2041
2042 ! RTBSE subsection
2043 NULLIFY (subsection)
2044 CALL create_rtbse_section(subsection)
2045 CALL section_add_subsection(section, subsection)
2046 CALL section_release(subsection)
2047 ! FT subsection
2048 CALL create_ft_section(subsection)
2049 CALL section_add_subsection(section, subsection)
2050 CALL section_release(subsection)
2051
2052 END SUBROUTINE create_rtp_section
2053! **************************************************************************************************
2054!> \brief Creates the subsection for specialized options of RTBSE code
2055!> \param section The created RTBSE section
2056!> \author Stepan Marek
2057! **************************************************************************************************
2058 SUBROUTINE create_rtbse_section(section)
2059 TYPE(section_type), POINTER :: section
2060
2061 TYPE(keyword_type), POINTER :: keyword
2062
2063 NULLIFY (keyword)
2064 cpassert(.NOT. ASSOCIATED(section))
2065
2066 CALL section_create(section, __location__, name="RTBSE", &
2067 description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
2068 "Note that running RTBSE requires previous low-scaling "// &
2069 "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
2070 "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
2071 "deallocation errors. More details (including description of output files) is available in "// &
2072 "the [methods](../../../../methods/properties/optical/rtbse) section of the documentation.", &
2073 repeats=.false., citations=[marek2025])
2074
2075 ! Marek : Controlling flow to RTBSE
2076 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2077 description="Which method is used for the time propagation of electronic structure. "// &
2078 "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2079 "Green's function instead of density matrix/molecular orbitals.", &
2080 usage="&RTBSE TDDFT", &
2081 default_i_val=rtp_method_tddft, &
2082 lone_keyword_i_val=rtp_method_bse, &
2083 enum_c_vals=s2a("TDDFT", "RTBSE"), &
2084 enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2085 enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2086 "Use RT-BSE for Green's function propagation"))
2087 CALL section_add_keyword(section, keyword)
2088 CALL keyword_release(keyword)
2089
2090 ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2091 CALL keyword_create(keyword, __location__, name="RTBSE_HAMILTONIAN", &
2092 description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2093 " in the Green's propagator.", &
2094 usage="RTBSE_HAMILTONIAN GW", &
2095 default_i_val=rtp_bse_ham_gw, &
2096 enum_c_vals=s2a("KS", "GW"), &
2097 enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_gw], &
2098 enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's function propagation.", &
2099 "Use GW Hamiltonian for Green's function propagation. The GW "// &
2100 "eigenvalues from the highest-level GW flavor will be picked."))
2101 CALL section_add_keyword(section, keyword)
2102 CALL keyword_release(keyword)
2103
2104 ! Switch for linearized rtbse propagation
2105 CALL keyword_create(keyword, __location__, name="LINEARIZED_BSE_PROPAGATION", &
2106 variants=s2a("LRRTBSE"), &
2107 description="Linearizes the BSE propagation", &
2108 usage="LINEARIZED_BSE_PROPAGATION .T.", &
2109 default_l_val=.false., &
2110 lone_keyword_l_val=.true.)
2111 CALL section_add_keyword(section, keyword)
2112 CALL keyword_release(keyword)
2113
2114 ! Energy cutoff (occupied) for active MO window in linearized RT-BSE
2115 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_OCC", &
2116 description="Energy cutoff (relative to HOMO) defining the lowest "// &
2117 "occupied molecular orbital included in the active MO window of the "// &
2118 "linearized RT-BSE propagation. Only used when "// &
2119 "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2120 "occupied truncation.", &
2121 usage="ENERGY_CUTOFF_OCC 5.0", &
2122 unit_str="eV", &
2123 default_r_val=-1.0_dp/evolt)
2124 CALL section_add_keyword(section, keyword)
2125 CALL keyword_release(keyword)
2126
2127 ! Energy cutoff (empty) for active MO window in linearized RT-BSE
2128 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_EMPTY", &
2129 description="Energy cutoff (relative to LUMO) defining the highest "// &
2130 "virtual molecular orbital included in the active MO window of the "// &
2131 "linearized RT-BSE propagation. Only used when "// &
2132 "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2133 "virtual truncation.", &
2134 usage="ENERGY_CUTOFF_EMPTY 5.0", &
2135 unit_str="eV", &
2136 default_r_val=-1.0_dp/evolt)
2137 CALL section_add_keyword(section, keyword)
2138 CALL keyword_release(keyword)
2139
2140 CALL keyword_create(keyword, __location__, name="ENFORCE_MAX_DT", &
2141 description="For linearized RT-BSE, recompute TIMESTEP and STEPS so the same total "// &
2142 "propagation time is covered with the largest timestep that does not exceed the "// &
2143 "estimated RK4 stability limit.", &
2144 usage="ENFORCE_MAX_DT", &
2145 default_l_val=.false., &
2146 lone_keyword_l_val=.true.)
2147 CALL section_add_keyword(section, keyword)
2148 CALL keyword_release(keyword)
2149
2150 ! Tamm-Dancoff approximation for the linearized RT-BSE kernel
2151 CALL keyword_create(keyword, __location__, name="TDA", &
2152 description="Apply the Tamm-Dancoff approximation to the linearized RT-BSE kernel: "// &
2153 "the Hartree and screened-exchange contributions are restricted so that the OV and VO "// &
2154 "blocks of the density response remain decoupled (i.e. only A-block coupling is kept, "// &
2155 "B-block coupling is dropped). Only effective when "// &
2156 "LINEARIZED_BSE_PROPAGATION=.TRUE..", &
2157 usage="TDA", &
2158 default_l_val=.false., &
2159 lone_keyword_l_val=.true.)
2160 CALL section_add_keyword(section, keyword)
2161 CALL keyword_release(keyword)
2162
2163 ! First-peak shift for the TDA path
2164 CALL keyword_create(keyword, __location__, name="TDA_SHIFT_TO_FIRST_PEAK", &
2165 description="For the linearized RT-BSE TDA path, shift the active-MO single-particle "// &
2166 "diagonals by +Omega_0/2 (occupied) and -Omega_0/2 (virtual) with "// &
2167 "Omega_0 = eps_min_ai, so the lowest active OV mode oscillates at zero frequency "// &
2168 "in the rotating frame (RK4-exact for peak 1). omega_max becomes the full active "// &
2169 "OV width Delta = eps_max_ai - eps_min_ai. The rotation is undone at I/O so "// &
2170 "observables remain in the lab frame. Only effective when TDA=.TRUE.. "// &
2171 "Use with caution, additional convergence checks w.r.t. dt needed.", &
2172 usage="TDA_SHIFT_TO_FIRST_PEAK", &
2173 default_l_val=.false., &
2174 lone_keyword_l_val=.true.)
2175 CALL section_add_keyword(section, keyword)
2176 CALL keyword_release(keyword)
2177
2178 CALL keyword_create(keyword, __location__, name="DEBUG_DISABLE_HARTREE", &
2179 description="Debug option for linearized RT-BSE: disables the Hartree kernel in both "// &
2180 "the static reference initialization and the propagation. The Coulomb RI setup is "// &
2181 "still built so the run stays internally consistent.", &
2182 usage="DEBUG_DISABLE_HARTREE", &
2183 default_l_val=.false., &
2184 lone_keyword_l_val=.true.)
2185 CALL section_add_keyword(section, keyword)
2186 CALL keyword_release(keyword)
2187
2188 CALL keyword_create(keyword, __location__, name="KERNEL_RI", &
2189 description="Select the RI framework used to evaluate the linearized RT-BSE "// &
2190 "Hartree and screened-exchange kernels (propagation and reference). "// &
2191 "DEFAULT infers from the GW flavor: RI-RS if the GW_RI_RS section was active, "// &
2192 "AO-RI otherwise. RS/AO force that framework regardless of how GW was run. The "// &
2193 "RI-RS grid (mat_phi_mu_l, mat_Z_lP) and the V_grid/W0_grid kernels are built on "// &
2194 "demand. RI-RS is implemented for linearized RT-BSE only; for full RT-BSE an "// &
2195 "explicit RS is overridden to AO with a warning.", &
2196 usage="KERNEL_RI RS", &
2197 enum_c_vals=s2a("DEFAULT", "RS", "AO"), &
2198 enum_i_vals=[rtp_bse_kernel_ri_default, rtp_bse_kernel_ri_rs, rtp_bse_kernel_ri_ao], &
2199 enum_desc=s2a("Infer from the GW flavor (GW_RI_RS active -> RS, else AO).", &
2200 "Real-space RI grid kernels (linearized RT-BSE only).", &
2201 "AO-RI kernels."), &
2202 default_i_val=rtp_bse_kernel_ri_default, n_var=1)
2203 CALL section_add_keyword(section, keyword)
2204 CALL keyword_release(keyword)
2205
2206 CALL keyword_create(keyword, __location__, name="DEBUG_DISABLE_SEX", &
2207 description="Debug option for linearized RT-BSE: disables the screened-exchange kernel "// &
2208 "in both the static reference initialization and the propagation.", &
2209 usage="DEBUG_DISABLE_SEX", &
2210 default_l_val=.false., &
2211 lone_keyword_l_val=.true.)
2212 CALL section_add_keyword(section, keyword)
2213 CALL keyword_release(keyword)
2214
2215 ! Liouvillian eigenvalue diagnostic (matrix-free probe at init; TDA + ABBA)
2216 CALL keyword_create(keyword, __location__, name="DIAGNOSE_LIOUVILLIAN_EIG", &
2217 description="Diagnostic for linearized RT-BSE: at job initialization, build the "// &
2218 "Liouvillian on the OV subspace by probing the kernel routine with canonical OV basis "// &
2219 "vectors, then diagonalize. In TDA this equals the Casida-A eigenvalue problem, giving a "// &
2220 "broadening-free, finite-time-free correctness check against bse_full.F. "// &
2221 "In ABBA it builds and diagonalizes the full coupled (A, B) Liouvillian via the "// &
2222 "Furche reduction. "// &
2223 "Output is controlled by the LIOUVILLIAN_EIG print key in the parent "// &
2224 "&REAL_TIME_PROPAGATION%&PRINT section.", &
2225 usage="DIAGNOSE_LIOUVILLIAN_EIG", &
2226 default_l_val=.false., &
2227 lone_keyword_l_val=.true.)
2228 CALL section_add_keyword(section, keyword)
2229 CALL keyword_release(keyword)
2230
2231 CALL keyword_create(keyword, __location__, name="EPS_FILTER_RHO", &
2232 description="RI-RS linearized RT-BSE: block-filter threshold on the propagated "// &
2233 "response density Delta-rho (AO). Applied upstream of the projection the "// &
2234 "Hartree shares, so it cuts the SEX kernel and the Hartree response alike. "// &
2235 "Absolute, so its strength is the ratio to the Delta-rho scale.", &
2236 usage="EPS_FILTER_RHO 1.0E-6", &
2237 default_r_val=-1.0_dp)
2238 CALL section_add_keyword(section, keyword)
2239 CALL keyword_release(keyword)
2240
2241 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS_W0", &
2242 description="RI-RS linearized RT-BSE: real-space truncation radius for the "// &
2243 "grid-basis screened interaction W0. Grid block pairs whose centroids lie "// &
2244 "further apart are dropped at build, and the per-step SEX grid transient is "// &
2245 "built into the same pattern. Affects the BSE kernel only, not the GW "// &
2246 "quasiparticle energies and not the Hartree response. Requires a "// &
2247 "non-periodic cell. Zero or negative disables the truncation.", &
2248 usage="CUTOFF_RADIUS_W0 30.0", &
2249 default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2250 type_of_var=real_t, unit_str="angstrom")
2251 CALL section_add_keyword(section, keyword)
2252 CALL keyword_release(keyword)
2253
2254 END SUBROUTINE create_rtbse_section
2255! **************************************************************************************************
2256!> \brief Creates the subsection for Fourier transform options applicable to RTP output
2257!> \param ft_section The created FT section
2258!> \date 11.2025
2259!> \author Stepan Marek
2260! **************************************************************************************************
2261 SUBROUTINE create_ft_section(ft_section)
2262 TYPE(section_type), POINTER :: ft_section
2263
2264 TYPE(keyword_type), POINTER :: keyword
2265 TYPE(section_type), POINTER :: subsection
2266
2267 cpassert(.NOT. ASSOCIATED(ft_section))
2268
2269 ! Create the section itself
2270 CALL section_create(ft_section, __location__, &
2271 name="FT", &
2272 description="Define parameters for Fourier transforms used in RTP outputs.", &
2273 repeats=.false.)
2274
2275 ! Start time keyword
2276 NULLIFY (keyword)
2277 CALL keyword_create(keyword, __location__, "START_TIME", &
2278 description="The starting time from which damping is applied and from which on the trace is "// &
2279 "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2280 "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2281 "one can specify the center of the pulse as the starting point.", &
2282 type_of_var=real_t, &
2283 unit_str="fs", &
2284 default_r_val=0.0_dp)
2285 CALL section_add_keyword(ft_section, keyword)
2286 CALL keyword_release(keyword)
2287
2288 ! Damping keyword
2289 CALL keyword_create(keyword, __location__, "DAMPING", &
2290 description="Numerical Fourier transform (required for calculation of "// &
2291 "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2292 "when the final time trace values are far away from zero. "// &
2293 "This keyword controls the exponential damping added to the Fourier transform "// &
2294 "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2295 "For negative values (the default), calculates the damping at the run time so that the last point "// &
2296 "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2297 "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2298 "the damping is not applied.", &
2299 type_of_var=real_t, &
2300 unit_str="fs", &
2301 default_r_val=-1.0_dp/femtoseconds)
2302 CALL section_add_keyword(ft_section, keyword)
2303 CALL keyword_release(keyword)
2304
2305 ! Create the Padé subsection
2306 NULLIFY (subsection)
2307 CALL section_create(subsection, __location__, name="PADE", &
2308 description="Defines the parameters for the Padé interpolation of the "// &
2309 "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2310 repeats=.false.)
2311
2312 ! Explicit presence of the section turns on the Padé interpolation
2313 CALL keyword_create(keyword, __location__, "_SECTION_PARAMETERS_", &
2314 description="Turns on the Padé interpolation", &
2315 type_of_var=logical_t, &
2316 default_l_val=.false., &
2317 lone_keyword_l_val=.true.)
2318 CALL section_add_keyword(subsection, keyword)
2319 CALL keyword_release(keyword)
2320
2321 ! Minimum interpolated energy
2322 CALL keyword_create(keyword, __location__, "E_MIN", &
2323 description="The minimum energy of the Padé interpolation output.", &
2324 type_of_var=real_t, &
2325 unit_str="eV", &
2326 default_r_val=0.0_dp)
2327 CALL section_add_keyword(subsection, keyword)
2328 CALL keyword_release(keyword)
2329
2330 ! Maximum interpolated energy
2331 CALL keyword_create(keyword, __location__, "E_MAX", &
2332 description="The maximum energy of the Padé interpolation output.", &
2333 type_of_var=real_t, &
2334 unit_str="eV", &
2335 default_r_val=100.0_dp)
2336 CALL section_add_keyword(subsection, keyword)
2337 CALL keyword_release(keyword)
2338
2339 ! Energy resolution
2340 CALL keyword_create(keyword, __location__, "E_STEP", &
2341 description="The energy resolution of the Padé interpolation output.", &
2342 type_of_var=real_t, &
2343 unit_str="eV", &
2344 default_r_val=0.02_dp/evolt)
2345 CALL section_add_keyword(subsection, keyword)
2346 CALL keyword_release(keyword)
2347
2348 ! Minimum fitting energy
2349 CALL keyword_create(keyword, __location__, "FIT_E_MIN", &
2350 description="The lower boundary in energy for the points "// &
2351 "used in the fitting of Padé parameters. If negative, uses "// &
2352 "value of E_MIN (default).", &
2353 type_of_var=real_t, &
2354 unit_str="eV", &
2355 default_r_val=-1.0_dp)
2356 CALL section_add_keyword(subsection, keyword)
2357 CALL keyword_release(keyword)
2358
2359 ! Maximum fitting energy
2360 CALL keyword_create(keyword, __location__, "FIT_E_MAX", &
2361 description="The upper boundary in energy for the points "// &
2362 "used in the fitting of Padé parameters. If negative, uses "// &
2363 "the value of E_MAX (default).", &
2364 type_of_var=real_t, &
2365 unit_str="eV", &
2366 default_r_val=-1.0_dp)
2367 CALL section_add_keyword(subsection, keyword)
2368 CALL keyword_release(keyword)
2369
2370 ! Add the Padé subsection
2371 CALL section_add_subsection(ft_section, subsection)
2372 CALL section_release(subsection)
2373 END SUBROUTINE create_ft_section
2374
2375! **************************************************************************************************
2376!> \brief Create CP2K input section for the SCCS model
2377!> \param section ...
2378!> \par History:
2379!> - Creation (10.10.2013,MK)
2380!> \author Matthias Krack (MK)
2381!> \version 1.0
2382! **************************************************************************************************
2383 SUBROUTINE create_sccs_section(section)
2384
2385 TYPE(section_type), POINTER :: section
2386
2387 TYPE(keyword_type), POINTER :: keyword
2388 TYPE(section_type), POINTER :: subsection
2389
2390 cpassert(.NOT. ASSOCIATED(section))
2391
2392 CALL section_create(section, __location__, &
2393 name="SCCS", &
2394 description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2395 citations=[fattebert2002, andreussi2012, yin2017], &
2396 n_keywords=10, &
2397 n_subsections=4, &
2398 repeats=.false.)
2399
2400 NULLIFY (keyword)
2401
2402 CALL keyword_create(keyword, __location__, &
2403 name="_SECTION_PARAMETERS_", &
2404 description="Controls the activation of the SCCS section", &
2405 usage="&SCCS ON", &
2406 default_l_val=.false., &
2407 lone_keyword_l_val=.true.)
2408 CALL section_add_keyword(section, keyword)
2409 CALL keyword_release(keyword)
2410
2411 CALL keyword_create(keyword, __location__, &
2412 name="ALPHA", &
2413 description="Solvent specific tunable parameter for the calculation of "// &
2414 "the repulsion term $G^\text{rep} = \alpha S$ "// &
2415 "where $S$ is the (quantum) surface of the cavity", &
2416 repeats=.false., &
2417 n_var=1, &
2418 type_of_var=real_t, &
2419 default_r_val=0.0_dp, &
2420 unit_str="mN/m")
2421 CALL section_add_keyword(section, keyword)
2422 CALL keyword_release(keyword)
2423
2424 CALL keyword_create(keyword, __location__, &
2425 name="BETA", &
2426 description="Solvent specific tunable parameter for the calculation of "// &
2427 "the dispersion term $G^\text{dis} = \beta V$ "// &
2428 "where $V$ is the (quantum) volume of the cavity", &
2429 repeats=.false., &
2430 n_var=1, &
2431 type_of_var=real_t, &
2432 default_r_val=0.0_dp, &
2433 unit_str="GPa")
2434 CALL section_add_keyword(section, keyword)
2435 CALL keyword_release(keyword)
2436
2437 CALL keyword_create(keyword, __location__, &
2438 name="DELTA_RHO", &
2439 description="Numerical increment for the calculation of the (quantum) "// &
2440 "surface of the solute cavity", &
2441 repeats=.false., &
2442 n_var=1, &
2443 type_of_var=real_t, &
2444 default_r_val=2.0e-5_dp)
2445 CALL section_add_keyword(section, keyword)
2446 CALL keyword_release(keyword)
2447
2448 CALL keyword_create(keyword, __location__, &
2449 name="DERIVATIVE_METHOD", &
2450 description="Method for the calculation of the numerical derivatives on the real-space grids", &
2451 usage="DERIVATIVE_METHOD cd5", &
2452 repeats=.false., &
2453 n_var=1, &
2454 default_i_val=sccs_derivative_fft, &
2455 enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2456 enum_i_vals=[sccs_derivative_fft, &
2457 sccs_derivative_cd3, &
2458 sccs_derivative_cd5, &
2459 sccs_derivative_cd7], &
2460 enum_desc=s2a("Fast Fourier transformation", &
2461 "3-point stencil central differences", &
2462 "5-point stencil central differences", &
2463 "7-point stencil central differences"))
2464 CALL section_add_keyword(section, keyword)
2465 CALL keyword_release(keyword)
2466
2467 CALL keyword_create(keyword, __location__, &
2468 name="RELATIVE_PERMITTIVITY", &
2469 variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2470 description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2471 repeats=.false., &
2472 n_var=1, &
2473 type_of_var=real_t, &
2474 default_r_val=80.0_dp, &
2475 usage="RELATIVE_PERMITTIVITY 78.36")
2476 CALL section_add_keyword(section, keyword)
2477 CALL keyword_release(keyword)
2478
2479 CALL keyword_create(keyword, __location__, &
2480 name="EPS_SCCS", &
2481 variants=s2a("EPS_ITER", "TAU_POL"), &
2482 description="Tolerance for the convergence of the polarisation density, "// &
2483 "i.e. requested accuracy for the SCCS iteration cycle", &
2484 repeats=.false., &
2485 n_var=1, &
2486 type_of_var=real_t, &
2487 default_r_val=1.0e-6_dp, &
2488 usage="EPS_ITER 1.0E-7")
2489 CALL section_add_keyword(section, keyword)
2490 CALL keyword_release(keyword)
2491
2492 CALL keyword_create(keyword, __location__, &
2493 name="EPS_SCF", &
2494 description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2495 "is converged to this threshold value", &
2496 repeats=.false., &
2497 n_var=1, &
2498 type_of_var=real_t, &
2499 default_r_val=0.5_dp, &
2500 usage="EPS_SCF 1.0E-2")
2501 CALL section_add_keyword(section, keyword)
2502 CALL keyword_release(keyword)
2503
2504 CALL keyword_create(keyword, __location__, &
2505 name="GAMMA", &
2506 variants=s2a("SURFACE_TENSION"), &
2507 description="Surface tension of the solvent used for the calculation of "// &
2508 "the cavitation term $G^\text{cav} = \gamma S$ "// &
2509 "where $S$ is the (quantum) surface of the cavity", &
2510 repeats=.false., &
2511 n_var=1, &
2512 type_of_var=real_t, &
2513 default_r_val=0.0_dp, &
2514 unit_str="mN/m")
2515 CALL section_add_keyword(section, keyword)
2516 CALL keyword_release(keyword)
2517
2518 CALL keyword_create(keyword, __location__, &
2519 name="MAX_ITER", &
2520 description="Maximum number of SCCS iteration steps performed to converge "// &
2521 "within the given tolerance", &
2522 repeats=.false., &
2523 n_var=1, &
2524 type_of_var=integer_t, &
2525 default_i_val=100, &
2526 usage="MAX_ITER 50")
2527 CALL section_add_keyword(section, keyword)
2528 CALL keyword_release(keyword)
2529
2530 CALL keyword_create(keyword, __location__, &
2531 name="METHOD", &
2532 description="Method used for the smoothing of the dielectric function", &
2533 usage="METHOD Fattebert-Gygi", &
2534 default_i_val=sccs_andreussi, &
2535 enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI", "SAA_ANDREUSSI"), &
2536 enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi, sccs_saa_andreussi], &
2537 enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2538 "Smoothing function proposed by Fattebert and Gygi", &
2539 "Smoothing function of the solvent aware algorithm"))
2540 CALL section_add_keyword(section, keyword)
2541 CALL keyword_release(keyword)
2542
2543 CALL keyword_create(keyword, __location__, &
2544 name="MIXING", &
2545 variants=["ETA"], &
2546 description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2547 repeats=.false., &
2548 n_var=1, &
2549 type_of_var=real_t, &
2550 default_r_val=0.6_dp, &
2551 usage="MIXING 0.2")
2552 CALL section_add_keyword(section, keyword)
2553 CALL keyword_release(keyword)
2554
2555 CALL keyword_create(keyword, __location__, &
2556 name="CORE_FILL", &
2557 description="Add a normalised Gaussian fill density $Z_{val}/(\sqrt{\pi}\sigma)^3 "// &
2558 "\exp(-r^2/\sigma^2)$ on each atom to the electronic density used for the "// &
2559 "definition of the dielectric function. This fills the low valence density "// &
2560 "region at the nuclei of pseudopotential atoms, which otherwise may be treated "// &
2561 "as solvent if a grid point is close to a nucleus (similar to the solvent_mode "// &
2562 "'full' of the Environ library). Kinds without removed core electrons (Z_val = Z, "// &
2563 "e.g. H, He-q2, Li-q3, Be-q4) are not filled by default. "// &
2564 "The resulting ionic forces are included.", &
2565 usage="CORE_FILL", &
2566 default_l_val=.false., &
2567 lone_keyword_l_val=.true.)
2568 CALL section_add_keyword(section, keyword)
2569 CALL keyword_release(keyword)
2570
2571 CALL keyword_create(keyword, __location__, &
2572 name="CORE_FILL_SPREAD", &
2573 description="Default spread $\sigma$ of the Gaussian fill density used with CORE_FILL "// &
2574 "(Environ default 0.5 bohr). Can be overwritten per kind in the CORE_FILL_KIND section.", &
2575 repeats=.false., &
2576 n_var=1, &
2577 type_of_var=real_t, &
2578 unit_str="bohr", &
2579 default_r_val=0.5_dp, &
2580 usage="CORE_FILL_SPREAD [bohr] 0.5")
2581 CALL section_add_keyword(section, keyword)
2582 CALL keyword_release(keyword)
2583
2584 NULLIFY (subsection)
2585
2586 CALL section_create(subsection, __location__, &
2587 name="CORE_FILL_KIND", &
2588 description="Per-kind spread of the CORE_FILL Gaussian fill density. "// &
2589 "Each line contains a kind label (as defined in &KIND) and the spread in bohr. "// &
2590 "A spread <= 0 disables the fill for that kind. Kinds not listed use "// &
2591 "CORE_FILL_SPREAD, except kinds without removed core electrons (Z_val = Z) which are "// &
2592 "not filled.", &
2593 n_keywords=1, &
2594 n_subsections=0, &
2595 repeats=.false.)
2596 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2597 description="Kind label and spread in bohr", &
2598 repeats=.true., &
2599 usage="{kind label} {spread in bohr}", &
2600 type_of_var=lchar_t)
2601 CALL section_add_keyword(subsection, keyword)
2602 CALL keyword_release(keyword)
2603 CALL section_add_subsection(section, subsection)
2604 CALL section_release(subsection)
2605
2606 CALL section_create(subsection, __location__, &
2607 name="ANDREUSSI", &
2608 description="Define the parameters of the dielectric smoothing function proposed by "// &
2609 "Andreussi et al.", &
2610 citations=[andreussi2012], &
2611 n_keywords=2, &
2612 n_subsections=0, &
2613 repeats=.false.)
2614
2615 CALL keyword_create(keyword, __location__, &
2616 name="RHO_MAX", &
2617 description="Maximum density value used for the smoothing of the dielectric function", &
2618 repeats=.false., &
2619 n_var=1, &
2620 type_of_var=real_t, &
2621 default_r_val=0.0035_dp, &
2622 usage="RHO_MAX 0.01")
2623 CALL section_add_keyword(subsection, keyword)
2624 CALL keyword_release(keyword)
2625
2626 CALL keyword_create(keyword, __location__, &
2627 name="RHO_MIN", &
2628 description="Minimum density value used for the smoothing of the dielectric function", &
2629 repeats=.false., &
2630 n_var=1, &
2631 type_of_var=real_t, &
2632 default_r_val=0.0001_dp, &
2633 usage="RHO_MIN 0.0003")
2634 CALL section_add_keyword(subsection, keyword)
2635 CALL keyword_release(keyword)
2636
2637 CALL section_add_subsection(section, subsection)
2638 CALL section_release(subsection)
2639
2640 CALL section_create(subsection, __location__, &
2641 name="FATTEBERT-GYGI", &
2642 description="Define the parameters of the dielectric smoothing function proposed by "// &
2643 "Fattebert and Gygi", &
2644 citations=[fattebert2002], &
2645 n_keywords=2, &
2646 n_subsections=0, &
2647 repeats=.false.)
2648
2649 CALL keyword_create(keyword, __location__, &
2650 name="BETA", &
2651 description="Parameter &beta; changes the width of the interface solute-solvent", &
2652 repeats=.false., &
2653 n_var=1, &
2654 type_of_var=real_t, &
2655 default_r_val=1.7_dp, &
2656 usage="BETA 1.3")
2657 CALL section_add_keyword(subsection, keyword)
2658 CALL keyword_release(keyword)
2659
2660 CALL keyword_create(keyword, __location__, &
2661 name="RHO_ZERO", &
2662 variants=["RHO0"], &
2663 description="Parameter $\rho_0$ defines the critical density in the middle "// &
2664 "of the interface solute-solvent", &
2665 repeats=.false., &
2666 n_var=1, &
2667 type_of_var=real_t, &
2668 default_r_val=0.0006_dp, &
2669 usage="RHO_ZERO 0.0004")
2670 CALL section_add_keyword(subsection, keyword)
2671 CALL keyword_release(keyword)
2672
2673 CALL section_add_subsection(section, subsection)
2674 CALL section_release(subsection)
2675
2676 CALL section_create(subsection, __location__, &
2677 name="SAA_ANDREUSSI", &
2678 description="Define the parameters of the dielectric smoothing function of "// &
2679 "the solvent aware algorithm proposed by Andreussi et al.", &
2680 citations=[andreussi2019, chai2025a], &
2681 n_keywords=7, &
2682 n_subsections=0, &
2683 repeats=.false.)
2684
2685 CALL keyword_create(keyword, __location__, &
2686 name="RHO_MAX", &
2687 description="Maximum density value used for the smoothing of the dielectric function", &
2688 repeats=.false., &
2689 n_var=1, &
2690 type_of_var=real_t, &
2691 default_r_val=0.0035_dp, &
2692 usage="RHO_MAX 0.01")
2693 CALL section_add_keyword(subsection, keyword)
2694 CALL keyword_release(keyword)
2695
2696 CALL keyword_create(keyword, __location__, &
2697 name="RHO_MIN", &
2698 description="Minimum density value used for the smoothing of the dielectric function", &
2699 repeats=.false., &
2700 n_var=1, &
2701 type_of_var=real_t, &
2702 default_r_val=0.0001_dp, &
2703 usage="RHO_MIN 0.0003")
2704 CALL section_add_keyword(subsection, keyword)
2705 CALL keyword_release(keyword)
2706
2707 CALL keyword_create(keyword, __location__, &
2708 name="F0", &
2709 description="The threshold of the filled fraction that controls whether a point in space "// &
2710 "needs to be removed from the continuum", &
2711 repeats=.false., &
2712 n_var=1, &
2713 type_of_var=real_t, &
2714 default_r_val=0.65_dp, &
2715 usage="F0 0.65")
2716 CALL section_add_keyword(subsection, keyword)
2717 CALL keyword_release(keyword)
2718
2719 CALL keyword_create(keyword, __location__, &
2720 name="DELTA_ETA", &
2721 description="Controls the softness of function t(r)", &
2722 repeats=.false., &
2723 n_var=1, &
2724 type_of_var=real_t, &
2725 default_r_val=0.02_dp, &
2726 usage="DELTA_ETA 0.02")
2727 CALL section_add_keyword(subsection, keyword)
2728 CALL keyword_release(keyword)
2729
2730 CALL keyword_create(keyword, __location__, &
2731 name="DELTA_ZETA", &
2732 description="Controls the softness of function u(r)", &
2733 repeats=.false., &
2734 n_var=1, &
2735 type_of_var=real_t, &
2736 unit_str='bohr', &
2737 default_r_val=0.5_dp, &
2738 usage="DELTA_ZETA 0.5")
2739 CALL section_add_keyword(subsection, keyword)
2740 CALL keyword_release(keyword)
2741
2742 CALL keyword_create(keyword, __location__, &
2743 name="ALPHA_ZETA", &
2744 description="The scaling factor for R_SOLV", &
2745 repeats=.false., &
2746 n_var=1, &
2747 type_of_var=real_t, &
2748 default_r_val=2.0_dp, &
2749 usage="ALPHA_ZETA 2.0")
2750 CALL section_add_keyword(subsection, keyword)
2751 CALL keyword_release(keyword)
2752
2753 CALL keyword_create(keyword, __location__, &
2754 name="R_SOLV", &
2755 description="The solvent radius", &
2756 repeats=.false., &
2757 n_var=1, &
2758 type_of_var=real_t, &
2759 unit_str='bohr', &
2760 default_r_val=2.6_dp, &
2761 usage="R_SOLV 2.6")
2762 CALL section_add_keyword(subsection, keyword)
2763 CALL keyword_release(keyword)
2764
2765 CALL section_add_subsection(section, subsection)
2766 CALL section_release(subsection)
2767
2768 END SUBROUTINE create_sccs_section
2769
2770! **************************************************************************************************
2771!> \brief Create CP2K input section for the planar counter charge density
2772!> \param section ...
2773!> \author Ziwei Chai
2774!> \version 1.0
2775! **************************************************************************************************
2776 SUBROUTINE create_pcc_section(section)
2777
2778 TYPE(section_type), POINTER :: section
2779
2780 TYPE(keyword_type), POINTER :: keyword
2781
2782 cpassert(.NOT. ASSOCIATED(section))
2783
2784 CALL section_create(section, __location__, &
2785 name="PLANAR_COUNTER_CHARGE", &
2786 description="Define the parameters for the planar counter charge density", &
2787 citations=[chai2024a], &
2788 n_keywords=4, &
2789 n_subsections=0, &
2790 repeats=.false.)
2791
2792 NULLIFY (keyword)
2793
2794 CALL keyword_create(keyword, __location__, &
2795 name="_SECTION_PARAMETERS_", &
2796 description="Controls the activation of the planar counter charge section", &
2797 usage="&PLANAR_COUNTER_CHARGE ON", &
2798 default_l_val=.false., &
2799 lone_keyword_l_val=.true.)
2800 CALL section_add_keyword(section, keyword)
2801 CALL keyword_release(keyword)
2802
2803 CALL keyword_create(keyword, __location__, name="PARALLEL_PLANE", &
2804 enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2805 enum_i_vals=[3, 1, 2], &
2806 description="The coordinate plane that the surface is parallel to.", &
2807 enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2808 n_var=1, &
2809 default_i_val=3, &
2810 usage="PARALLEL_PLANE XY")
2811 CALL section_add_keyword(section, keyword)
2812 CALL keyword_release(keyword)
2813
2814 CALL keyword_create(keyword, __location__, &
2815 name="DIST_EDGE", &
2816 description="Controls the distance between the center of the Gaussian "// &
2817 "and the cell boundary", &
2818 usage="DIST_EDGE 1.0", &
2819 unit_str="angstrom", &
2820 type_of_var=real_t)
2821 CALL section_add_keyword(section, keyword)
2822 CALL keyword_release(keyword)
2823
2824 CALL keyword_create(keyword, __location__, &
2825 name="GAU_C", &
2826 description="Controls the spread of the Gaussian distribution", &
2827 usage="GAU_C 0.1", &
2828 unit_str="angstrom", &
2829 type_of_var=real_t)
2830 CALL section_add_keyword(section, keyword)
2831 CALL keyword_release(keyword)
2832
2833 END SUBROUTINE create_pcc_section
2834
2835! **************************************************************************************************
2836!> \brief Create CP2K input section for calculating and printing the planar averaged
2837!> electrostatic potential (Hartree potential) for symmetric slab systems
2838!> \param section ...
2839!> \author Ziwei Chai
2840!> \version 1.0
2841! **************************************************************************************************
2842 SUBROUTINE create_paep_section(section)
2843
2844 TYPE(section_type), POINTER :: section
2845
2846 TYPE(keyword_type), POINTER :: keyword
2847
2848 cpassert(.NOT. ASSOCIATED(section))
2849
2850 CALL section_create(section, __location__, &
2851 name="PLANAR_AVERAGED_V_HARTREE", &
2852 description="Define the parameters for calculating and printing the planar "// &
2853 "averaged electrostatic potential (Hartree potential) "// &
2854 "for symmetric slab systems", &
2855 n_keywords=2, &
2856 n_subsections=0, &
2857 repeats=.false.)
2858
2859 NULLIFY (keyword)
2860
2861 CALL keyword_create(keyword, __location__, &
2862 name="_SECTION_PARAMETERS_", &
2863 description="Controls the activation of the planar averaged electrostatic "// &
2864 "potential (Hartree potential) section", &
2865 usage="&PLANAR_AVERAGED_V_HARTREE ON", &
2866 default_l_val=.false., &
2867 lone_keyword_l_val=.true.)
2868 CALL section_add_keyword(section, keyword)
2869 CALL keyword_release(keyword)
2870
2871 CALL keyword_create(keyword, __location__, name="PARALLEL_PLANE", &
2872 enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2873 enum_i_vals=[3, 1, 2], &
2874 description="The coordinate plane that the surface is parallel to.", &
2875 enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2876 n_var=1, &
2877 default_i_val=3, &
2878 usage="PARALLEL_PLANE XY")
2879 CALL section_add_keyword(section, keyword)
2880 CALL keyword_release(keyword)
2881
2882 END SUBROUTINE create_paep_section
2883
2884END MODULE input_cp2k_dft
string_utilities::s2a
Definition string_utilities.F:49
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::basis_sort_default
integer, parameter, public basis_sort_default
Definition basis_set_types.F:66
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:36
bibliography::blochl1995
integer, save, public blochl1995
Definition bibliography.F:36
bibliography::guidon2010
integer, save, public guidon2010
Definition bibliography.F:36
bibliography::bengtsson1999
integer, save, public bengtsson1999
Definition bibliography.F:36
bibliography::kunert2003
integer, save, public kunert2003
Definition bibliography.F:36
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::andreussi2019
integer, save, public andreussi2019
Definition bibliography.F:36
bibliography::mattiat2022
integer, save, public mattiat2022
Definition bibliography.F:36
bibliography::avezac2005
integer, save, public avezac2005
Definition bibliography.F:36
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
bibliography::chai2025a
integer, save, public chai2025a
Definition bibliography.F:36
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:36
bibliography::andermatt2016
integer, save, public andermatt2016
Definition bibliography.F:36
bibliography::merlot2014
integer, save, public merlot2014
Definition bibliography.F:36
bibliography::perdew1981
integer, save, public perdew1981
Definition bibliography.F:36
bibliography::marek2025
integer, save, public marek2025
Definition bibliography.F:36
bibliography::brelaz1979
integer, save, public brelaz1979
Definition bibliography.F:36
bibliography::chai2024a
integer, save, public chai2024a
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str, do_backup)
creates a print_key section
Definition cp_output_handling.F:146
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:77
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:77
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:77
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:74
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:77
cp_spline_utils
utils to manipulate splines on the regular grid of a pw
Definition cp_spline_utils.F:14
cp_spline_utils::pw_interp
integer, parameter, public pw_interp
Definition cp_spline_utils.F:38
cp_spline_utils::spline3_pbc_interp
integer, parameter, public spline3_pbc_interp
Definition cp_spline_utils.F:38
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1282
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:520
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:615
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:610
input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:990
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:907
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:996
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:922
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:653
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:990
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:907
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:520
input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:659
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:907
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:520
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:131
input_constants::use_restart_wfn
integer, parameter, public use_restart_wfn
Definition input_constants.F:1000
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:907
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:916
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:945
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1227
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:922
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:937
input_constants::rtp_bse_kernel_ri_rs
integer, parameter, public rtp_bse_kernel_ri_rs
Definition input_constants.F:1020
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:615
input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:996
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1227
input_constants::rtp_bse_kernel_ri_default
integer, parameter, public rtp_bse_kernel_ri_default
Definition input_constants.F:1020
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1227
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:610
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1277
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:922
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:653
input_constants::sccs_saa_andreussi
integer, parameter, public sccs_saa_andreussi
Definition input_constants.F:1272
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:945
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:1000
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:937
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:650
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:916
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1227
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:916
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:922
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:907
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:945
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1224
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:922
input_constants::rtp_bse_kernel_ri_ao
integer, parameter, public rtp_bse_kernel_ri_ao
Definition input_constants.F:1020
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:937
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:922
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1224
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:922
input_constants::weight_type_unit
integer, parameter, public weight_type_unit
Definition input_constants.F:74
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:1013
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:937
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:916
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:650
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:907
input_constants::plus_u_tensorial
integer, parameter, public plus_u_tensorial
Definition input_constants.F:945
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1272
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:656
input_constants::rtp_bse_ham_gw
integer, parameter, public rtp_bse_ham_gw
Definition input_constants.F:1017
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1277
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:656
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:656
input_constants::weight_type_mass
integer, parameter, public weight_type_mass
Definition input_constants.F:74
input_constants::use_rt_restart
integer, parameter, public use_rt_restart
Definition input_constants.F:1000
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:990
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1277
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:520
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:164
input_constants::rel_pot_erfc
integer, parameter, public rel_pot_erfc
Definition input_constants.F:659
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:1013
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:650
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:990
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:907
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:996
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:610
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:610
input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:1017
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1277
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:653
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:937
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1272
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:610
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:934
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:990
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:937
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:934
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:131
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:164
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:922
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:164
input_cp2k_almo
input for the ALMO SCF section
Definition input_cp2k_almo.F:12
input_cp2k_almo::create_almo_scf_section
subroutine, public create_almo_scf_section(section)
create the almo scf section
Definition input_cp2k_almo.F:66
input_cp2k_as
function that build the active space section of the input
Definition input_cp2k_as.F:15
input_cp2k_as::create_active_space_section
subroutine, public create_active_space_section(section)
Create CP2K input section for the calculation of an active space Hamiltonian.
Definition input_cp2k_as.F:65
input_cp2k_dft
function that build the dft section of the input
Definition input_cp2k_dft.F:14
input_cp2k_dft::create_bsse_section
subroutine, public create_bsse_section(section)
Create the BSSE section for counterpoise correction.
Definition input_cp2k_dft.F:1119
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1289
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:123
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1404
input_cp2k_ec
function that build the dft section of the input
Definition input_cp2k_ec.F:14
input_cp2k_ec::create_ec_section
subroutine, public create_ec_section(section)
creates the ENERGY CORRECTION section
Definition input_cp2k_ec.F:66
input_cp2k_exstate
Excited state input section.
Definition input_cp2k_exstate.F:14
input_cp2k_exstate::create_exstate_section
subroutine, public create_exstate_section(section)
creates the EXCITED ENERGY section
Definition input_cp2k_exstate.F:43
input_cp2k_external
function that build the input sections for external [potential, density VXC]
Definition input_cp2k_external.F:16
input_cp2k_external::create_ext_pot_section
subroutine, public create_ext_pot_section(section)
Creates the section for applying an electrostatic external potential.
Definition input_cp2k_external.F:57
input_cp2k_external::create_ext_vxc_section
subroutine, public create_ext_vxc_section(section)
ZMP Creates the section for creating the external v_xc.
Definition input_cp2k_external.F:220
input_cp2k_external::create_ext_den_section
subroutine, public create_ext_den_section(section)
ZMP Creates the section for reading user supplied external density.
Definition input_cp2k_external.F:156
input_cp2k_fde
Definition input_cp2k_fde.F:7
input_cp2k_fde::create_fde_section
subroutine, public create_fde_section(section)
Create the FDE (frozen-density embedding) input section.
Definition input_cp2k_fde.F:31
input_cp2k_field
function that build the field section of the input
Definition input_cp2k_field.F:14
input_cp2k_field::create_efield_section
subroutine, public create_efield_section(section)
creates the section for time dependent nonperiodic fields
Definition input_cp2k_field.F:148
input_cp2k_field::create_per_efield_section
subroutine, public create_per_efield_section(section)
creates the section for static periodic fields
Definition input_cp2k_field.F:52
input_cp2k_harris
Harris input section.
Definition input_cp2k_harris.F:11
input_cp2k_harris::create_harris_section
subroutine, public create_harris_section(section)
creates the HARRIS_METHOD section
Definition input_cp2k_harris.F:46
input_cp2k_kpoints
function that build the kpoints section of the input
Definition input_cp2k_kpoints.F:14
input_cp2k_kpoints::create_kpoints_section
subroutine, public create_kpoints_section(section)
Creates the Kpoints section SECTION: &kpoint... &end SCHEME [None, Gamma, Monkhorst-Pack,...
Definition input_cp2k_kpoints.F:79
input_cp2k_kpoints::create_kpoint_set_section
subroutine, public create_kpoint_set_section(section, section_name)
...
Definition input_cp2k_kpoints.F:274
input_cp2k_loc
Definition input_cp2k_loc.F:7
input_cp2k_loc::create_localize_section
subroutine, public create_localize_section(section)
parameters fo the localization of wavefunctions
Definition input_cp2k_loc.F:56
input_cp2k_ls
input for the linear scaling (LS) section
Definition input_cp2k_ls.F:12
input_cp2k_ls::create_ls_scf_section
subroutine, public create_ls_scf_section(section)
creates the linear scaling scf section
Definition input_cp2k_ls.F:59
input_cp2k_poisson
function that build the poisson section of the input
Definition input_cp2k_poisson.F:14
input_cp2k_poisson::create_poisson_section
subroutine, public create_poisson_section(section)
Creates the Poisson section.
Definition input_cp2k_poisson.F:104
input_cp2k_print_dft
function that build the print section of the dft input
Definition input_cp2k_print_dft.F:15
input_cp2k_print_dft::create_print_dft_section
subroutine, public create_print_dft_section(section)
Create the print dft section.
Definition input_cp2k_print_dft.F:190
input_cp2k_projection_rtp
function that builds the projection of MO in RTP section of the input
Definition input_cp2k_projection_rtp.F:12
input_cp2k_projection_rtp::create_projection_rtp_section
subroutine, public create_projection_rtp_section(section)
creates the section for time dependent projection of the MOs
Definition input_cp2k_projection_rtp.F:41
input_cp2k_qs
function that build the QS section of the input
Definition input_cp2k_qs.F:15
input_cp2k_qs::create_qs_section
subroutine, public create_qs_section(section)
creates the input section for the qs part
Definition input_cp2k_qs.F:78
input_cp2k_qs::create_lrigpw_section
subroutine, public create_lrigpw_section(section)
input section for optional parameters for LRIGPW LRI: local resolution of identity
Definition input_cp2k_qs.F:745
input_cp2k_rsgrid
Definition input_cp2k_rsgrid.F:13
input_cp2k_rsgrid::create_rsgrid_section
subroutine, public create_rsgrid_section(section)
...
Definition input_cp2k_rsgrid.F:44
input_cp2k_scf
function that build the scf section of the input
Definition input_cp2k_scf.F:15
input_cp2k_scf::create_scf_section
subroutine, public create_scf_section(section)
creates the structure of the section with the DFT SCF parameters
Definition input_cp2k_scf.F:86
input_cp2k_smeagol
Functions that build SMEAGOL input section.
Definition input_cp2k_smeagol.F:14
input_cp2k_smeagol::create_dft_smeagol_section
subroutine, public create_dft_smeagol_section(section)
Create SMEAGOL input section.
Definition input_cp2k_smeagol.F:63
input_cp2k_transport
input section for NEGF based quantum transport calculations (integration with the quantum transport c...
Definition input_cp2k_transport.F:16
input_cp2k_transport::create_transport_section
subroutine, public create_transport_section(section)
creates the TRANSPORT section
Definition input_cp2k_transport.F:55
input_cp2k_xas
function that build the XAS section of the input
Definition input_cp2k_xas.F:15
input_cp2k_xas::create_xas_section
subroutine, public create_xas_section(section)
makes the input section for core-level spectroscopy simulations
Definition input_cp2k_xas.F:82
input_cp2k_xas::create_xas_tdp_section
subroutine, public create_xas_tdp_section(section)
makes the input section for core-level spectroscopy simulations using linear response TDDFT
Definition input_cp2k_xas.F:387
input_cp2k_xc
function that build the xc section of the input
Definition input_cp2k_xc.F:14
input_cp2k_xc::create_xc_section
subroutine, public create_xc_section(section)
creates the input section for the xc part
Definition input_cp2k_xc.F:1814
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:448
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::femtoseconds
real(kind=dp), parameter, public femtoseconds
Definition physcon.F:153
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
pw_spline_utils
different utils that are useful to manipulate splines on the regular grid of a pw
Definition pw_spline_utils.F:18
pw_spline_utils::precond_spl3_3
integer, parameter, public precond_spl3_3
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint
integer, parameter, public precond_spl3_aint
Definition pw_spline_utils.F:44
pw_spline_utils::no_precond
integer, parameter, public no_precond
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_2
integer, parameter, public precond_spl3_2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint2
integer, parameter, public precond_spl3_aint2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_1
integer, parameter, public precond_spl3_1
Definition pw_spline_utils.F:44
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102