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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, merlot2014, perdew1981, vandevondele2005b, yin2017
21 USE cp_output_handling, ONLY: add_last_numeric,&
22 cp_print_key_section_create,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_spline_utils, ONLY: pw_interp,&
28 spline3_pbc_interp
29 USE cp_units, ONLY: cp_unit_to_cp2k
30 USE input_constants, ONLY: &
31 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
32 do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
33 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
34 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
35 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
36 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
37 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
38 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
39 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
40 do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
41 do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
42 kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
43 numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, plus_u_tensorial, &
44 real_time_propagation, rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, &
45 rel_trans_atom, rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
46 rtp_bse_ham_gw, rtp_bse_ham_ks, rtp_bse_kernel_ri_ao, rtp_bse_kernel_ri_default, &
47 rtp_bse_kernel_ri_rs, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
48 sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
49 sccs_fattebert_gygi, sccs_saa_andreussi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, &
50 sic_mauri_spz, sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, &
51 use_mom_ref_user, use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, &
52 weight_type_mass, weight_type_unit
53 USE input_cp2k_almo, ONLY: create_almo_scf_section
54 USE input_cp2k_as, ONLY: create_active_space_section
55 USE input_cp2k_ec, ONLY: create_ec_section
56 USE input_cp2k_exstate, ONLY: create_exstate_section
57 USE input_cp2k_external, ONLY: create_ext_den_section,&
58 create_ext_pot_section,&
59 create_ext_vxc_section
60 USE input_cp2k_field, ONLY: create_efield_section,&
61 create_per_efield_section
62 USE input_cp2k_harris, ONLY: create_harris_section
63 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section,&
64 create_kpoints_section
65 USE input_cp2k_loc, ONLY: create_localize_section
66 USE input_cp2k_ls, ONLY: create_ls_scf_section
67 USE input_cp2k_poisson, ONLY: create_poisson_section
68 USE input_cp2k_print_dft, ONLY: create_print_dft_section
69 USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
70 USE input_cp2k_qs, ONLY: create_lrigpw_section,&
71 create_qs_section
72 USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
73 USE input_cp2k_scf, ONLY: create_scf_section
74 USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
75 USE input_cp2k_transport, ONLY: create_transport_section
76 USE input_cp2k_xas, ONLY: create_xas_section,&
77 create_xas_tdp_section
78 USE input_cp2k_xc, ONLY: create_xc_section
79 USE input_keyword_types, ONLY: keyword_create,&
80 keyword_release,&
81 keyword_type
82 USE input_section_types, ONLY: section_add_keyword,&
83 section_add_subsection,&
84 section_create,&
85 section_release,&
86 section_type
87 USE input_val_types, ONLY: char_t,&
88 integer_t,&
89 lchar_t,&
90 logical_t,&
91 real_t
92 USE kinds, ONLY: dp
93 USE physcon, ONLY: evolt,&
94 femtoseconds
95 USE pw_spline_utils, ONLY: no_precond,&
96 precond_spl3_1,&
97 precond_spl3_2,&
98 precond_spl3_3,&
99 precond_spl3_aint,&
100 precond_spl3_aint2
101 USE string_utilities, ONLY: s2a
102#include "./base/base_uses.f90"
103
104 IMPLICIT NONE
105 PRIVATE
106
107 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
108
109 PUBLIC :: create_dft_section
110 PUBLIC :: create_bsse_section
111 PUBLIC :: create_interp_section
112 PUBLIC :: create_mgrid_section
113
114CONTAINS
115
116! **************************************************************************************************
117!> \brief creates the dft section
118!> \param section the section to be created
119!> \author fawzi
120! **************************************************************************************************
121 SUBROUTINE create_dft_section(section)
122 TYPE(section_type), POINTER :: section
123
124 TYPE(keyword_type), POINTER :: keyword
125 TYPE(section_type), POINTER :: subsection
126
127 cpassert(.NOT. ASSOCIATED(section))
128 CALL section_create(section, __location__, name="DFT", &
129 description="Controls electronic-structure settings for Quickstep and related "// &
130 "Gaussian-basis DFT methods.", &
131 n_keywords=3, n_subsections=4, repeats=.false.)
132
133 NULLIFY (keyword)
134 CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
135 description="Name of a basis-set library file, optionally including a path. "// &
136 "This keyword can be repeated to search several basis-set files.", &
137 usage="BASIS_SET_FILE_NAME <FILENAME>", &
138 type_of_var=lchar_t, repeats=.true., &
139 default_lc_val="BASIS_SET", n_var=1)
140 CALL section_add_keyword(section, keyword)
141 CALL keyword_release(keyword)
142
143 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
144 description="Name of the pseudopotential library file, optionally including a path. "// &
145 "This keyword can be repeated to search several pseudopotential files. "// &
146 "Files are searched in input order and the first matching potential is used. "// &
147 "The potential selected for each kind is set with KIND%POTENTIAL.", &
148 usage="POTENTIAL_FILE_NAME <FILENAME>", &
149 type_of_var=lchar_t, repeats=.true., &
150 default_lc_val="POTENTIAL", n_var=1)
151 CALL section_add_keyword(section, keyword)
152 CALL keyword_release(keyword)
153
154 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
155 variants=["RESTART_FILE_NAME"], &
156 description="Name of the wavefunction restart file, may include a path."// &
157 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
158 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
159 type_of_var=lchar_t)
160 CALL section_add_keyword(section, keyword)
161 CALL keyword_release(keyword)
162
163 CALL keyword_create(keyword, __location__, &
164 name="UKS", &
165 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
166 "LSD", &
167 "SPIN_POLARIZED"), &
168 description="Requests a spin-polarized calculation using alpha "// &
169 "and beta orbitals, i.e. no spin restriction is applied", &
170 usage="LSD", &
171 default_l_val=.false., &
172 lone_keyword_l_val=.true.)
173 CALL section_add_keyword(section, keyword)
174 CALL keyword_release(keyword)
175 CALL keyword_create(keyword, __location__, &
176 name="ROKS", &
177 variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
178 description="Requests a restricted open Kohn-Sham calculation", &
179 usage="ROKS", &
180 default_l_val=.false., &
181 lone_keyword_l_val=.true.)
182 CALL section_add_keyword(section, keyword)
183 CALL keyword_release(keyword)
184 CALL keyword_create(keyword, __location__, &
185 name="MULTIPLICITY", &
186 variants=["MULTIP"], &
187 description="Two times the total spin plus one. "// &
188 "Specify 3 for a triplet, 4 for a quartet, "// &
189 "and so on. Default is 1 (singlet) for an "// &
190 "even number and 2 (doublet) for an odd number "// &
191 "of electrons.", &
192 usage="MULTIPLICITY 3", &
193 default_i_val=0) ! this default value is just a flag to get the above
194 CALL section_add_keyword(section, keyword)
195 CALL keyword_release(keyword)
196 CALL keyword_create(keyword, __location__, name="CHARGE", &
197 description="The total charge of the system", &
198 usage="CHARGE -1", &
199 default_i_val=0)
200 CALL section_add_keyword(section, keyword)
201 CALL keyword_release(keyword)
202
203 CALL keyword_create(keyword, __location__, &
204 name="PLUS_U_METHOD", &
205 description="Method employed for the calculation of the DFT+U contribution", &
206 repeats=.false., &
207 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES", "TENSORIAL"), &
208 enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
209 plus_u_tensorial], &
210 enum_desc=s2a("Method based on Lowdin population analysis "// &
211 "(computationally expensive, since the diagonalization of the "// &
212 "overlap matrix is required, but possibly more robust than Mulliken)", &
213 "Method based on Mulliken population analysis using the net AO and "// &
214 "overlap populations (computationally cheap method)", &
215 "Method based on Mulliken gross orbital populations (GOP)", &
216 "Method based on Tensorial population analysis approach"), &
217 n_var=1, &
218 default_i_val=plus_u_mulliken, &
219 usage="PLUS_U_METHOD Lowdin")
220 CALL section_add_keyword(section, keyword)
221 CALL keyword_release(keyword)
222
223 CALL keyword_create(keyword, __location__, &
224 name="EPS_U_J_LOOP", &
225 description="Convergence threshold for the self-consistent update of U and J parameters "// &
226 "in the minimum tracking linear response calculation.", &
227 repeats=.false., &
228 n_var=1, &
229 unit_str="hartree", &
230 default_r_val=1.0e-2_dp, &
231 usage="EPS_U_J_LOOP [eV] 0.01")
232 CALL section_add_keyword(section, keyword)
233 CALL keyword_release(keyword)
234
235 CALL keyword_create(keyword, __location__, &
236 name="MTLR_REFERENCE_SCF", &
237 description="Controls the unperturbed reference SCF for minimum tracking linear "// &
238 "response. With SCF_GUESS ATOMIC, the default is OFF. If enabled, an unperturbed "// &
239 "reference SCF is first converged and its orbitals initialize every perturbation. "// &
240 "With SCF_GUESS RESTART, a reference SCF is required and uses the standard "// &
241 "restart initial guess.", &
242 repeats=.false., &
243 type_of_var=logical_t, &
244 lone_keyword_l_val=.true., &
245 usage="MTLR_REFERENCE_SCF ON")
246 CALL section_add_keyword(section, keyword)
247 CALL keyword_release(keyword)
248
249 CALL keyword_create(keyword, __location__, &
250 name="MAX_MTLR_LOOP", &
251 description="Max number of iterations for calculated self-consistent linear response U and J.", &
252 repeats=.false., &
253 default_i_val=10, &
254 usage="MAX_MTLR_LOOP 10")
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 CALL keyword_create(keyword, __location__, &
259 name="RELAX_MULTIPLICITY", &
260 variants=["RELAX_MULTIP"], &
261 description="Tolerance in Hartrees. Do not enforce the occupation "// &
262 "of alpha and beta MOs due to the initially "// &
263 "defined multiplicity, but rather follow the Aufbau principle. "// &
264 "A value greater than zero activates this option. "// &
265 "If alpha/beta MOs differ in energy less than this tolerance, "// &
266 "then alpha-MO occupation is preferred even if it is higher "// &
267 "in energy (within the tolerance). "// &
268 "Such spin-symmetry broken (spin-polarized) occupation is used "// &
269 "as SCF input, which (is assumed to) bias the SCF "// &
270 "towards a spin-polarized solution. "// &
271 "Thus, larger tolerance increases chances of ending up "// &
272 "with spin-polarization. "// &
273 "This option is only valid for unrestricted (i.e. spin polarised) "// &
274 "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
275 "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
276 "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
277 "and may raise errors when used with OT. "// &
278 "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
279 usage="RELAX_MULTIPLICITY 0.00001", &
280 repeats=.false., &
281 default_r_val=0.0_dp)
282 CALL section_add_keyword(section, keyword)
283 CALL keyword_release(keyword)
284
285 CALL keyword_create(keyword, __location__, name="SUBCELLS", &
286 description="Read the grid size for subcell generation in the construction of "// &
287 "neighbor lists.", usage="SUBCELLS 1.5", &
288 n_var=1, default_r_val=2.0_dp)
289 CALL section_add_keyword(section, keyword)
290 CALL keyword_release(keyword)
291
292 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
293 description="Specify type and size of automatically generated auxiliary "// &
294 "(RI) basis sets. Exactly two arguments are required for this option. "// &
295 "The first argument of basis type should be one of the following: "// &
296 "`RI_AUX`, `AUX_FIT`, `LRI_AUX`, `P_LRI_AUX`, `RI_HXC`, `RI_XAS`, or "// &
297 "`RI_HFX`. The second argument of basis size should be one of the "// &
298 "following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
299 "using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
300 "as written here).", &
301 usage="AUTO_BASIS {basis_type} {basis_size}", &
302 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["X", "X"])
303 CALL section_add_keyword(section, keyword)
304 CALL keyword_release(keyword)
305
306 CALL keyword_create(keyword, __location__, &
307 name="SURFACE_DIPOLE_CORRECTION", &
308 variants=s2a("SURFACE_DIPOLE", &
309 "SURF_DIP"), &
310 description="For slab calculations with asymmetric geometries, activate the correction of "// &
311 "the electrostatic potential with "// &
312 "by compensating for the surface dipole. Implemented only for slabs with normal "// &
313 "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
314 usage="SURF_DIP", &
315 default_l_val=.false., &
316 lone_keyword_l_val=.true., &
317 citations=[bengtsson1999])
318 CALL section_add_keyword(section, keyword)
319 CALL keyword_release(keyword)
320
321 CALL keyword_create(keyword, __location__, &
322 name="SURF_DIP_DIR", &
323 description="Cartesian axis parallel to surface normal.", &
324 enum_c_vals=s2a("X", "Y", "Z"), &
325 enum_i_vals=[1, 2, 3], &
326 enum_desc=s2a("Along x", "Along y", "Along z"), &
327 n_var=1, &
328 default_i_val=3, &
329 usage="SURF_DIP_DIR Z")
330 CALL section_add_keyword(section, keyword)
331 CALL keyword_release(keyword)
332
333 CALL keyword_create(keyword, __location__, &
334 name="SURF_DIP_POS", &
335 description="This keyword assigns an user defined position in Angstroms "// &
336 "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
337 "The default value is -1.0_dp which appplies the correction at a position "// &
338 "that has minimum electron density on the grid.", &
339 usage="SURF_DIP_POS -1.0_dp", &
340 default_r_val=-1.0_dp)
341 CALL section_add_keyword(section, keyword)
342 CALL keyword_release(keyword)
343
344 CALL keyword_create(keyword, __location__, &
345 name="SURF_DIP_SWITCH", &
346 description="WARNING: Experimental feature under development that will help the "// &
347 "user to switch parameters to facilitate SCF convergence. In its current form the "// &
348 "surface dipole correction is switched off if the calculation does not converge in "// &
349 "(0.5*MAX_SCF + 1) outer_scf steps. "// &
350 "The default value is .FALSE.", &
351 usage="SURF_DIP_SWITCH .TRUE.", &
352 default_l_val=.false., &
353 lone_keyword_l_val=.true.)
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 CALL keyword_create(keyword, __location__, &
358 name="CORE_CORR_DIP", &
359 description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
360 "correction is switched on, presence of this keyword will adjust electron "// &
361 "density via MO occupation to reflect the total CORE_CORRECTION. "// &
362 "The default value is .FALSE.", &
363 usage="CORE_CORR_DIP .TRUE.", &
364 default_l_val=.false., &
365 lone_keyword_l_val=.true.)
366 CALL section_add_keyword(section, keyword)
367 CALL keyword_release(keyword)
368
369 CALL keyword_create(keyword, __location__, &
370 name="SORT_BASIS", &
371 description="Sorts basis functions according to a selected criterion. "// &
372 "Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.", &
373 enum_c_vals=s2a("DEFAULT", "EXP"), &
374 enum_i_vals=[basis_sort_default, basis_sort_zet], &
375 enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
376 default_i_val=basis_sort_default, &
377 usage="SORT_BASIS EXP")
378 CALL section_add_keyword(section, keyword)
379 CALL keyword_release(keyword)
380
381 NULLIFY (subsection)
382 CALL create_scf_section(subsection)
383 CALL section_add_subsection(section, subsection)
384 CALL section_release(subsection)
385
386 CALL create_ls_scf_section(subsection)
387 CALL section_add_subsection(section, subsection)
388 CALL section_release(subsection)
389
390 CALL create_almo_scf_section(subsection)
391 CALL section_add_subsection(section, subsection)
392 CALL section_release(subsection)
393
394 CALL create_kg_section(subsection)
395 CALL section_add_subsection(section, subsection)
396 CALL section_release(subsection)
397
398 CALL create_harris_section(subsection)
399 CALL section_add_subsection(section, subsection)
400 CALL section_release(subsection)
401
402 CALL create_ec_section(subsection)
403 CALL section_add_subsection(section, subsection)
404 CALL section_release(subsection)
405
406 CALL create_exstate_section(subsection)
407 CALL section_add_subsection(section, subsection)
408 CALL section_release(subsection)
409
410 CALL create_admm_section(subsection)
411 CALL section_add_subsection(section, subsection)
412 CALL section_release(subsection)
413
414 CALL create_qs_section(subsection)
415 CALL section_add_subsection(section, subsection)
416 CALL section_release(subsection)
417
418 CALL create_mgrid_section(subsection, create_subsections=.true.)
419 CALL section_add_subsection(section, subsection)
420 CALL section_release(subsection)
421
422 CALL create_xc_section(subsection)
423 CALL section_add_subsection(section, subsection)
424 CALL section_release(subsection)
425
426 CALL create_relativistic_section(subsection)
427 CALL section_add_subsection(section, subsection)
428 CALL section_release(subsection)
429
430 CALL create_sic_section(subsection)
431 CALL section_add_subsection(section, subsection)
432 CALL section_release(subsection)
433
434 CALL create_low_spin_roks_section(subsection)
435 CALL section_add_subsection(section, subsection)
436 CALL section_release(subsection)
437
438 CALL create_efield_section(subsection)
439 CALL section_add_subsection(section, subsection)
440 CALL section_release(subsection)
441
442 CALL create_per_efield_section(subsection)
443 CALL section_add_subsection(section, subsection)
444 CALL section_release(subsection)
445
446 CALL create_ext_pot_section(subsection)
447 CALL section_add_subsection(section, subsection)
448 CALL section_release(subsection)
449
450 CALL create_transport_section(subsection)
451 CALL section_add_subsection(section, subsection)
452 CALL section_release(subsection)
453
454 ! ZMP sections to include the external density or v_xc potential
455 CALL create_ext_den_section(subsection)
456 CALL section_add_subsection(section, subsection)
457 CALL section_release(subsection)
458
459 CALL create_ext_vxc_section(subsection)
460 CALL section_add_subsection(section, subsection)
461 CALL section_release(subsection)
462
463 CALL create_poisson_section(subsection)
464 CALL section_add_subsection(section, subsection)
465 CALL section_release(subsection)
466
467 CALL create_kpoints_section(subsection)
468 CALL section_add_subsection(section, subsection)
469 CALL section_release(subsection)
470
471 CALL create_kpoint_set_section(subsection)
472 CALL section_add_subsection(section, subsection)
473 CALL section_release(subsection)
474
475 CALL create_implicit_solv_section(subsection)
476 CALL section_add_subsection(section, subsection)
477 CALL section_release(subsection)
478
479 CALL create_density_fitting_section(subsection)
480 CALL section_add_subsection(section, subsection)
481 CALL section_release(subsection)
482
483 CALL create_xas_section(subsection)
484 CALL section_add_subsection(section, subsection)
485 CALL section_release(subsection)
486
487 CALL create_xas_tdp_section(subsection)
488 CALL section_add_subsection(section, subsection)
489 CALL section_release(subsection)
490
491 CALL create_localize_section(subsection)
492 CALL section_add_subsection(section, subsection)
493 CALL section_release(subsection)
494
495 CALL create_rtp_section(subsection)
496 CALL section_add_subsection(section, subsection)
497 CALL section_release(subsection)
498
499 CALL create_print_dft_section(subsection)
500 CALL section_add_subsection(section, subsection)
501 CALL section_release(subsection)
502
503 CALL create_sccs_section(subsection)
504 CALL section_add_subsection(section, subsection)
505 CALL section_release(subsection)
506
507 CALL create_active_space_section(subsection)
508 CALL section_add_subsection(section, subsection)
509 CALL section_release(subsection)
510
511 CALL create_dft_smeagol_section(subsection)
512 CALL section_add_subsection(section, subsection)
513 CALL section_release(subsection)
514
515 CALL create_hairy_probes_section(subsection)
516 CALL section_add_subsection(section, subsection)
517 CALL section_release(subsection)
518
519 CALL create_pcc_section(subsection)
520 CALL section_add_subsection(section, subsection)
521 CALL section_release(subsection)
522
523 CALL create_paep_section(subsection)
524 CALL section_add_subsection(section, subsection)
525 CALL section_release(subsection)
526
527 END SUBROUTINE create_dft_section
528
529! **************************************************************************************************
530!> \brief Hairy Probe DFT Model
531!> \param section ...
532!> \author Margherita Buraschi
533! **************************************************************************************************
534
535 SUBROUTINE create_hairy_probes_section(section)
536 TYPE(section_type), POINTER :: section
537
538 TYPE(keyword_type), POINTER :: keyword
539
540 NULLIFY (keyword)
541 cpassert(.NOT. ASSOCIATED(section))
542 CALL section_create(section, __location__, &
543 name="HAIRY_PROBES", &
544 description="Sets up a Hairy Probe calculation. ", &
545 n_keywords=0, n_subsections=0, repeats=.true.)
546
547 CALL keyword_create(keyword, __location__, &
548 name="_SECTION_PARAMETERS_", &
549 description="Controls the activation of hairy probe", &
550 usage="&HAIRY_PROBES ON", &
551 default_l_val=.false., &
552 lone_keyword_l_val=.true.)
553 CALL section_add_keyword(section, keyword)
554 CALL keyword_release(keyword)
555
556 CALL keyword_create(keyword, __location__, name="ATOM_IDS", &
557 description="Indexes of the atoms to which the probes are attached.", &
558 usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
559 type_of_var=integer_t, n_var=-1)
560 CALL section_add_keyword(section, keyword)
561 CALL keyword_release(keyword)
562
563 CALL keyword_create(keyword, __location__, name="T", &
564 description="Electronic temperature [K]", &
565 usage="T <REAL>", &
566 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
567 unit_str="K")
568 CALL section_add_keyword(section, keyword)
569 CALL keyword_release(keyword)
570
571 CALL keyword_create(keyword, __location__, name="MU", &
572 description="Chemical potential of the electrons in the probes [eV] ", &
573 usage="MU <REAL>", &
574 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
575 unit_str="eV")
576 CALL section_add_keyword(section, keyword)
577 CALL keyword_release(keyword)
578
579 CALL keyword_create(keyword, __location__, name="ALPHA", &
580 description="Parameter for solution probes ", &
581 usage="ALPHA <REAL>", &
582 default_r_val=1.0_dp)
583 CALL section_add_keyword(section, keyword)
584 CALL keyword_release(keyword)
585
586 CALL keyword_create(keyword, __location__, name="EPS_HP", &
587 description=" Tolerance for accuracy checks on occupation numbers "// &
588 "calculated using hair-probes. ", &
589 usage="EPS_HP <REAL>", &
590 default_r_val=1.0e-5_dp)
591 CALL section_add_keyword(section, keyword)
592 CALL keyword_release(keyword)
593 END SUBROUTINE create_hairy_probes_section
594!####################################################################################
595
596! **************************************************************************************************
597!> \brief Implicit Solvation Model
598!> \param section ...
599!> \author tlaino
600! **************************************************************************************************
601 SUBROUTINE create_implicit_solv_section(section)
602 TYPE(section_type), POINTER :: section
603
604 TYPE(keyword_type), POINTER :: keyword
605 TYPE(section_type), POINTER :: print_key, subsection
606
607 NULLIFY (keyword, subsection, print_key)
608 cpassert(.NOT. ASSOCIATED(section))
609 CALL section_create(section, __location__, name="SCRF", &
610 description="Adds an implicit solvation model to the DFT calculation."// &
611 " Know also as Self Consistent Reaction Field.", &
612 n_keywords=0, n_subsections=0, repeats=.false.)
613
614 CALL keyword_create(keyword, __location__, name="EPS_OUT", &
615 description="Value of the dielectric constant outside the sphere", &
616 usage="EPS_OUT <REAL>", &
617 default_r_val=1.0_dp)
618 CALL section_add_keyword(section, keyword)
619 CALL keyword_release(keyword)
620
621 CALL keyword_create(keyword, __location__, name="LMAX", &
622 description="Maximum value of L used in the multipole expansion", &
623 usage="LMAX <INTEGER>", &
624 default_i_val=3)
625 CALL section_add_keyword(section, keyword)
626 CALL keyword_release(keyword)
627
628 CALL create_sphere_section(subsection)
629 CALL section_add_subsection(section, subsection)
630 CALL section_release(subsection)
631
632 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
633 description="Controls the printing basic info about the method", &
634 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
635 CALL section_add_subsection(section, print_key)
636 CALL section_release(print_key)
637
638 END SUBROUTINE create_implicit_solv_section
639
640! **************************************************************************************************
641!> \brief Create Sphere cavity
642!> \param section ...
643!> \author tlaino
644! **************************************************************************************************
645 SUBROUTINE create_sphere_section(section)
646 TYPE(section_type), POINTER :: section
647
648 TYPE(keyword_type), POINTER :: keyword
649 TYPE(section_type), POINTER :: subsection
650
651 NULLIFY (keyword, subsection)
652 cpassert(.NOT. ASSOCIATED(section))
653 CALL section_create(section, __location__, name="SPHERE", &
654 description="Treats the implicit solvent environment like a sphere", &
655 n_keywords=0, n_subsections=0, repeats=.false.)
656
657 CALL keyword_create(keyword, __location__, name="RADIUS", &
658 description="Value of the spherical cavity in the dielectric medium", &
659 usage="RADIUS <REAL>", &
660 unit_str="angstrom", &
661 type_of_var=real_t)
662 CALL section_add_keyword(section, keyword)
663 CALL keyword_release(keyword)
664
665 CALL create_center_section(subsection)
666 CALL section_add_subsection(section, subsection)
667 CALL section_release(subsection)
668
669 END SUBROUTINE create_sphere_section
670
671! **************************************************************************************************
672!> \brief ...
673!> \param section ...
674!> \author tlaino
675! **************************************************************************************************
676 SUBROUTINE create_center_section(section)
677 TYPE(section_type), POINTER :: section
678
679 TYPE(keyword_type), POINTER :: keyword
680
681 NULLIFY (keyword)
682 cpassert(.NOT. ASSOCIATED(section))
683 CALL section_create(section, __location__, name="CENTER", &
684 description="Defines the center of the sphere.", &
685 n_keywords=0, n_subsections=0, repeats=.false.)
686 CALL keyword_create(keyword, __location__, name="XYZ", &
687 description="Coordinates of the center of the sphere", &
688 usage="XYZ <REAL> <REAL> <REAL>", &
689 unit_str="angstrom", &
690 type_of_var=real_t, n_var=3)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
695 description="Defines a list of atoms to define the center of the sphere", &
696 usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
697 type_of_var=integer_t, n_var=-1)
698 CALL section_add_keyword(section, keyword)
699 CALL keyword_release(keyword)
700
701 CALL keyword_create(keyword, __location__, name="WEIGHT_TYPE", &
702 description="Defines the weight used to define the center of the sphere"// &
703 " (if ATOM_LIST is provided)", &
704 usage="WEIGHT_TYPE (UNIT|MASS)", &
705 enum_c_vals=["UNIT", "MASS"], &
706 enum_i_vals=[weight_type_unit, weight_type_mass], &
707 default_i_val=weight_type_unit)
708 CALL section_add_keyword(section, keyword)
709 CALL keyword_release(keyword)
710
711 CALL keyword_create(keyword, __location__, name="FIXED", &
712 description="Specify if the center of the sphere should be fixed or"// &
713 " allowed to move", &
714 usage="FIXED <LOGICAL>", &
715 default_l_val=.true.)
716 CALL section_add_keyword(section, keyword)
717 CALL keyword_release(keyword)
718
719 END SUBROUTINE create_center_section
720
721! **************************************************************************************************
722!> \brief ...
723!> \param section ...
724! **************************************************************************************************
725 SUBROUTINE create_admm_section(section)
726 TYPE(section_type), POINTER :: section
727
728 TYPE(keyword_type), POINTER :: keyword
729
730 NULLIFY (keyword)
731 cpassert(.NOT. ASSOCIATED(section))
732 CALL section_create(section, __location__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
733 description="Controls the auxiliary density matrix method (ADMM), which evaluates "// &
734 "Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction.", &
735 n_keywords=1, n_subsections=1, repeats=.false., &
736 citations=[guidon2010])
737
738 CALL keyword_create( &
739 keyword, __location__, &
740 name="ADMM_TYPE", &
741 description="Named ADMM variant from the literature. This shortcut sets METHOD, "// &
742 "ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.", &
743 enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
744 enum_desc=s2a("No short name is used, use specific definitions (default)", &
745 "ADMM1 method from Guidon2010", &
746 "ADMM2 method from Guidon2010", &
747 "ADMMS method from Merlot2014", &
748 "ADMMP method from Merlot2014", &
749 "ADMMQ method from Merlot2014"), &
750 enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
751 default_i_val=no_admm_type, &
752 citations=[guidon2010, merlot2014])
753 CALL section_add_keyword(section, keyword)
754 CALL keyword_release(keyword)
755
756 CALL keyword_create( &
757 keyword, __location__, &
758 name="ADMM_PURIFICATION_METHOD", &
759 description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
760 enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
761 enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
762 do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
763 do_admm_purify_mcweeny, do_admm_purify_none_dm], &
764 enum_desc=s2a("Do not apply any purification", &
765 "Perform purification via general Cauchy representation", &
766 "Perform purification via Cauchy representation in occupied subspace", &
767 "Calculate MO derivatives via Cauchy representation by diagonalization", &
768 "Calculate MO derivatives via Cauchy representation by inversion", &
769 "Perform original McWeeny purification via matrix multiplications", &
770 "Do not apply any purification, works directly with density matrix"), &
771 default_i_val=do_admm_purify_mo_diag)
772 CALL section_add_keyword(section, keyword)
773 CALL keyword_release(keyword)
774
775 CALL keyword_create( &
776 keyword, __location__, &
777 name="METHOD", &
778 description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
779 enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
780 "CHARGE_CONSTRAINED_PROJECTION"), &
781 enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
782 do_admm_charge_constrained_projection], &
783 enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
784 "Construct auxiliary density from a blocked Fock matrix,"// &
785 " but use the original matrix for purification.", &
786 "Construct auxiliary density from a blocked Fock matrix.", &
787 "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
788 default_i_val=do_admm_basis_projection)
789 CALL section_add_keyword(section, keyword)
790 CALL keyword_release(keyword)
791
792 CALL keyword_create( &
793 keyword, __location__, &
794 name="EXCH_SCALING_MODEL", &
795 description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
796 enum_c_vals=s2a("NONE", "MERLOT"), &
797 enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
798 enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
799 "Exchange scaling according to Merlot (2014)"), &
800 default_i_val=do_admm_exch_scaling_none)
801 CALL section_add_keyword(section, keyword)
802 CALL keyword_release(keyword)
803
804 CALL keyword_create( &
805 keyword, __location__, &
806 name="EXCH_CORRECTION_FUNC", &
807 description="Exchange functional used for the ADMM correction. It should be chosen consistently "// &
808 "with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.", &
809 enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
810 "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
811 enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
812 do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
813 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
814 do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
815 do_admm_aux_exch_func_sx_libxc], &
816 enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
817 "Use PBEX functional for exchange correction.", &
818 "No correction: X(D)-x(d)-> 0.", &
819 "Use OPTX functional for exchange correction.", &
820 "Use Becke88X functional for exchange correction.", &
821 "Use PBEX functional (LibXC implementation) for exchange correction.", &
822 "Use Becke88X functional (LibXC implementation) for exchange correction.", &
823 "Use OPTX functional (LibXC implementation) for exchange correction.", &
824 "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
825 "Use Slater X functional (LibXC where possible) for exchange correction."), &
826 default_i_val=do_admm_aux_exch_func_default)
827 CALL section_add_keyword(section, keyword)
828 CALL keyword_release(keyword)
829
830 CALL keyword_create(keyword, __location__, name="optx_a1", &
831 description="OPTX a1 coefficient", &
832 default_r_val=1.05151_dp)
833 CALL section_add_keyword(section, keyword)
834 CALL keyword_release(keyword)
835 CALL keyword_create(keyword, __location__, name="optx_a2", &
836 description="OPTX a2 coefficient", &
837 default_r_val=1.43169_dp)
838 CALL section_add_keyword(section, keyword)
839 CALL keyword_release(keyword)
840 CALL keyword_create(keyword, __location__, name="optx_gamma", &
841 description="OPTX gamma coefficient", &
842 default_r_val=0.006_dp)
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845
846 CALL keyword_create(keyword, __location__, name="BLOCK_LIST", &
847 description="Specifies a list of atoms.", &
848 usage="BLOCK_LIST {integer} {integer} .. {integer}", &
849 n_var=-1, type_of_var=integer_t, repeats=.true.)
850 CALL section_add_keyword(section, keyword)
851 CALL keyword_release(keyword)
852
853 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
854 description="Define accuracy of DBCSR operations", &
855 usage="EPS_FILTER", default_r_val=0.0_dp)
856 CALL section_add_keyword(section, keyword)
857 CALL keyword_release(keyword)
858
859 END SUBROUTINE create_admm_section
860
861! **************************************************************************************************
862!> \brief ...
863!> \param section ...
864! **************************************************************************************************
865 SUBROUTINE create_density_fitting_section(section)
866 TYPE(section_type), POINTER :: section
867
868 TYPE(keyword_type), POINTER :: keyword
869 TYPE(section_type), POINTER :: print_key
870
871 NULLIFY (keyword, print_key)
872 cpassert(.NOT. ASSOCIATED(section))
873 CALL section_create(section, __location__, name="DENSITY_FITTING", &
874 description="Setup parameters for density fitting (Bloechl charges or density derived "// &
875 "atomic point charges (DDAPC) charges)", &
876 n_keywords=7, n_subsections=0, repeats=.false., &
877 citations=[blochl1995])
878
879 CALL keyword_create(keyword, __location__, name="NUM_GAUSS", &
880 description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
881 usage="NUM_GAUSS {integer}", &
882 n_var=1, type_of_var=integer_t, default_i_val=3)
883 CALL section_add_keyword(section, keyword)
884 CALL keyword_release(keyword)
885
886 CALL keyword_create(keyword, __location__, name="PFACTOR", &
887 description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
888 usage="PFACTOR {real}", &
889 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
890 CALL section_add_keyword(section, keyword)
891 CALL keyword_release(keyword)
892
893 CALL keyword_create(keyword, __location__, name="MIN_RADIUS", &
894 description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
895 " obtained with the progression factor.", &
896 usage="MIN_RADIUS {real}", &
897 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
898 CALL section_add_keyword(section, keyword)
899 CALL keyword_release(keyword)
900
901 CALL keyword_create(keyword, __location__, name="RADII", &
902 description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
903 " of this keyword disables all other keywords of this section.", &
904 usage="RADII {real} {real} .. {real}", &
905 unit_str="angstrom", n_var=-1, type_of_var=real_t)
906 CALL section_add_keyword(section, keyword)
907 CALL keyword_release(keyword)
908
909 CALL keyword_create(keyword, __location__, name="GCUT", &
910 description="Cutoff for charge fit in G-space.", &
911 usage="GCUT {real}", &
912 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
913 CALL section_add_keyword(section, keyword)
914 CALL keyword_release(keyword)
915
916 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
917 description="Controls the printing of basic information during the run", &
918 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
919
920 CALL keyword_create(keyword, __location__, name="CONDITION_NUMBER", &
921 description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
922 usage="CONDITION_NUMBER <LOGICAL>", &
923 default_l_val=.false., lone_keyword_l_val=.true.)
924 CALL section_add_keyword(print_key, keyword)
925 CALL keyword_release(keyword)
926
927 CALL section_add_subsection(section, print_key)
928 CALL section_release(print_key)
929
930 END SUBROUTINE create_density_fitting_section
931
932! **************************************************************************************************
933!> \brief creates the input section for the relativistic part
934!> \param section the section to create
935!> \author jens
936! **************************************************************************************************
937 SUBROUTINE create_relativistic_section(section)
938 TYPE(section_type), POINTER :: section
939
940 TYPE(keyword_type), POINTER :: keyword
941
942 cpassert(.NOT. ASSOCIATED(section))
943 CALL section_create(section, __location__, name="relativistic", &
944 description="parameters needed and setup for relativistic calculations", &
945 n_keywords=5, n_subsections=0, repeats=.false.)
946
947 NULLIFY (keyword)
948
949 CALL keyword_create(keyword, __location__, name="method", &
950 description="type of relativistic correction used", &
951 usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
952 enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
953 enum_i_vals=[rel_none, rel_dkh, rel_zora], &
954 enum_desc=s2a("Use no relativistic correction", &
955 "Use Douglas-Kroll-Hess method", &
956 "Use ZORA method"))
957 CALL section_add_keyword(section, keyword)
958 CALL keyword_release(keyword)
959
960 CALL keyword_create(keyword, __location__, name="DKH_order", &
961 description="The order of the DKH transformation ", &
962 usage="DKH_order 2", default_i_val=2)
963 CALL section_add_keyword(section, keyword)
964 CALL keyword_release(keyword)
965
966 CALL keyword_create(keyword, __location__, name="ZORA_type", &
967 description="Type of ZORA method to be used", &
968 usage="ZORA_type scMP", default_i_val=rel_zora_full, &
969 enum_c_vals=s2a("FULL", "MP", "scMP"), &
970 enum_desc=s2a("Full ZORA method (not implemented)", &
971 "ZORA with atomic model potential", &
972 "Scaled ZORA with atomic model potential"), &
973 enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
974 CALL section_add_keyword(section, keyword)
975 CALL keyword_release(keyword)
976
977 CALL keyword_create(keyword, __location__, name="transformation", &
978 description="Type of DKH transformation", &
979 usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
980 enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
981 enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
982 enum_desc=s2a("Use full matrix transformation", &
983 "Use transformation blocked by molecule", &
984 "Use atomic blocks"))
985 CALL section_add_keyword(section, keyword)
986 CALL keyword_release(keyword)
987
988 CALL keyword_create(keyword, __location__, name="z_cutoff", &
989 description="The minimal atomic number considered for atom transformation", &
990 usage="z_cutoff 50", default_i_val=1)
991 CALL section_add_keyword(section, keyword)
992 CALL keyword_release(keyword)
993
994 CALL keyword_create(keyword, __location__, name="potential", &
995 description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
996 usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
997 enum_c_vals=s2a("FULL", "ERFC"), &
998 enum_i_vals=[rel_pot_full, rel_pot_erfc])
999 CALL section_add_keyword(section, keyword)
1000 CALL keyword_release(keyword)
1001
1002 END SUBROUTINE create_relativistic_section
1003
1004! **************************************************************************************************
1005!> \brief creates the KG section
1006!> \param section ...
1007!> \author Martin Haeufel [2012.07]
1008! **************************************************************************************************
1009 SUBROUTINE create_kg_section(section)
1010 TYPE(section_type), POINTER :: section
1011
1012 TYPE(keyword_type), POINTER :: keyword
1013 TYPE(section_type), POINTER :: print_key, subsection
1014
1015 cpassert(.NOT. ASSOCIATED(section))
1016 CALL section_create(section, __location__, name="KG_METHOD", &
1017 description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
1018 " into molecular subunits", &
1019 n_keywords=0, n_subsections=1, repeats=.false., &
1020 citations=[iannuzzi2006, brelaz1979, andermatt2016])
1021
1022 NULLIFY (keyword, subsection, print_key)
1023
1024 ! add a XC section
1025 CALL create_xc_section(subsection)
1026 CALL section_add_subsection(section, subsection)
1027 CALL section_release(subsection)
1028
1029 ! add LRI section
1030 CALL create_lrigpw_section(subsection)
1031 CALL section_add_subsection(section, subsection)
1032 CALL section_release(subsection)
1033
1034 CALL keyword_create(keyword, __location__, name="COLORING_METHOD", &
1035 description="Which algorithm to use for coloring.", &
1036 usage="COLORING_METHOD GREEDY", &
1037 default_i_val=kg_color_dsatur, &
1038 enum_c_vals=s2a("DSATUR", "GREEDY"), &
1039 enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
1040 "Greedy, fast coloring, less accurate"), &
1041 enum_i_vals=[kg_color_dsatur, kg_color_greedy])
1042 CALL section_add_keyword(section, keyword)
1043 CALL keyword_release(keyword)
1044
1045 CALL keyword_create(keyword, __location__, name="TNADD_METHOD", &
1046 description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
1047 usage="TNADD_METHOD ATOMIC", &
1048 default_i_val=kg_tnadd_embed, &
1049 enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
1050 enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
1051 "Use full embedding potential with RI density fitting", &
1052 "Use sum of atomic model potentials", &
1053 "Do not use kinetic energy embedding"), &
1054 enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
1055 CALL section_add_keyword(section, keyword)
1056 CALL keyword_release(keyword)
1057
1058 CALL keyword_create(keyword, __location__, name="INTEGRATION_GRID", &
1059 description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1060 usage="INTEGRATION_GRID MEDIUM", &
1061 default_c_val="MEDIUM")
1062 CALL section_add_keyword(section, keyword)
1063 CALL keyword_release(keyword)
1064
1065 CALL section_create(subsection, __location__, name="PRINT", &
1066 description="Print section", &
1067 n_keywords=0, n_subsections=1, repeats=.false.)
1068
1069 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
1070 description="Controls the printing of the neighbor lists.", &
1071 print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1072
1073 CALL keyword_create(keyword, __location__, &
1074 name="SAB_ORB_FULL", &
1075 description="Activates the printing of the full orbital "// &
1076 "orbital neighbor lists.", &
1077 default_l_val=.false., &
1078 lone_keyword_l_val=.true.)
1079 CALL section_add_keyword(print_key, keyword)
1080 CALL keyword_release(keyword)
1081
1082 CALL keyword_create(keyword, __location__, &
1083 name="SAB_ORB_MOLECULAR", &
1084 description="Activates the printing of the orbital "// &
1085 "orbital neighbor lists for molecular subsets.", &
1086 default_l_val=.false., &
1087 lone_keyword_l_val=.true.)
1088 CALL section_add_keyword(print_key, keyword)
1089 CALL keyword_release(keyword)
1090
1091 CALL keyword_create(keyword, __location__, &
1092 name="SAC_KIN", &
1093 description="Activates the printing of the orbital "// &
1094 "atomic potential neighbor list.", &
1095 default_l_val=.false., &
1096 lone_keyword_l_val=.true.)
1097 CALL section_add_keyword(print_key, keyword)
1098 CALL keyword_release(keyword)
1099
1100 CALL section_add_subsection(subsection, print_key)
1101 CALL section_release(print_key)
1102
1103 CALL section_add_subsection(section, subsection)
1104 CALL section_release(subsection)
1105
1106 END SUBROUTINE create_kg_section
1107
1108! **************************************************************************************************
1109!> \brief Create the BSSE section for counterpoise correction
1110!> \param section the section to create
1111!> \author teo
1112! **************************************************************************************************
1113 SUBROUTINE create_bsse_section(section)
1114 TYPE(section_type), POINTER :: section
1115
1116 TYPE(keyword_type), POINTER :: keyword
1117 TYPE(section_type), POINTER :: subsection
1118
1119 cpassert(.NOT. ASSOCIATED(section))
1120 CALL section_create(section, __location__, name="BSSE", &
1121 description="This section is used to set up the BSSE calculation. "// &
1122 "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1123 "with the GHOST keyword specified, in addition to the other required fields.", &
1124 n_keywords=3, n_subsections=1, repeats=.false.)
1125
1126 NULLIFY (keyword, subsection)
1127 ! FRAGMENT SECTION
1128 CALL section_create(subsection, __location__, name="FRAGMENT", &
1129 description="Specify the atom number belonging to this fragment.", &
1130 n_keywords=2, n_subsections=0, repeats=.true.)
1131
1132 CALL keyword_create(keyword, __location__, name="LIST", &
1133 description="Specifies a list of atoms.", &
1134 usage="LIST {integer} {integer} .. {integer}", &
1135 repeats=.true., n_var=-1, type_of_var=integer_t)
1136 CALL section_add_keyword(subsection, keyword)
1137 CALL keyword_release(keyword)
1138
1139 CALL section_add_subsection(section, subsection)
1140 CALL section_release(subsection)
1141
1142 ! CONFIGURATION SECTION
1143 CALL section_create(subsection, __location__, name="CONFIGURATION", &
1144 description="Specify additional parameters for the combinatorial configurations. "// &
1145 "Use this section to manually specify charge and multiplicity of the fragments "// &
1146 "and their combinations.", &
1147 n_keywords=2, n_subsections=0, repeats=.true.)
1148
1149 CALL keyword_create(keyword, __location__, name="GLB_CONF", &
1150 description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1151 "1 specifies the respective fragment as used, 0 as unused.", &
1152 usage="GLB_CONF {integer} {integer} .. {integer}", &
1153 n_var=-1, type_of_var=integer_t)
1154 CALL section_add_keyword(subsection, keyword)
1155 CALL keyword_release(keyword)
1156
1157 CALL keyword_create(keyword, __location__, name="SUB_CONF", &
1158 description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1159 "1 specifies the respective fragment as real, 0 as ghost.", &
1160 usage="SUB_CONF {integer} {integer} .. {integer}", &
1161 n_var=-1, type_of_var=integer_t)
1162 CALL section_add_keyword(subsection, keyword)
1163 CALL keyword_release(keyword)
1164
1165 CALL keyword_create(keyword, __location__, &
1166 name="MULTIPLICITY", &
1167 variants=["MULTIP"], &
1168 description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1169 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1170 "even number and 2 (doublet) for an odd number of electrons.", &
1171 usage="MULTIPLICITY 3", &
1172 default_i_val=0) ! this default value is just a flag to get the above
1173 CALL section_add_keyword(subsection, keyword)
1174 CALL keyword_release(keyword)
1175
1176 CALL keyword_create(keyword, __location__, name="CHARGE", &
1177 description="The total charge for each fragment.", &
1178 usage="CHARGE -1", &
1179 default_i_val=0)
1180 CALL section_add_keyword(subsection, keyword)
1181 CALL keyword_release(keyword)
1182 CALL section_add_subsection(section, subsection)
1183 CALL section_release(subsection)
1184
1185 CALL section_create(subsection, __location__, name="FRAGMENT_ENERGIES", &
1186 description="This section contains the energies of the fragments already"// &
1187 " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1188 n_keywords=2, n_subsections=0, repeats=.true.)
1189 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1190 description="The energy computed for each fragment", repeats=.true., &
1191 usage="{REAL}", type_of_var=real_t)
1192 CALL section_add_keyword(subsection, keyword)
1193 CALL keyword_release(keyword)
1194 CALL section_add_subsection(section, subsection)
1195 CALL section_release(subsection)
1196
1197 CALL create_print_bsse_section(subsection)
1198 CALL section_add_subsection(section, subsection)
1199 CALL section_release(subsection)
1200
1201 END SUBROUTINE create_bsse_section
1202
1203! **************************************************************************************************
1204!> \brief Create the print bsse section
1205!> \param section the section to create
1206!> \author teo
1207! **************************************************************************************************
1208 SUBROUTINE create_print_bsse_section(section)
1209 TYPE(section_type), POINTER :: section
1210
1211 TYPE(section_type), POINTER :: print_key
1212
1213 cpassert(.NOT. ASSOCIATED(section))
1214 CALL section_create(section, __location__, name="print", &
1215 description="Section of possible print options in BSSE code.", &
1216 n_keywords=0, n_subsections=1, repeats=.false.)
1217
1218 NULLIFY (print_key)
1219 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1220 description="Controls the printing of information regarding the run.", &
1221 print_level=low_print_level, filename="__STD_OUT__")
1222 CALL section_add_subsection(section, print_key)
1223 CALL section_release(print_key)
1224
1225 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1226 description="Controls the dumping of the restart file during BSSE runs. "// &
1227 "By default the restart is updated after each configuration calculation is "// &
1228 "completed.", &
1229 print_level=silent_print_level, common_iter_levels=0, &
1230 add_last=add_last_numeric, filename="")
1231 CALL section_add_subsection(section, print_key)
1232 CALL section_release(print_key)
1233
1234 END SUBROUTINE create_print_bsse_section
1235
1236! **************************************************************************************************
1237!> \brief input section for optional parameters for RIGPW
1238!> \param section the section to create
1239!> \author JGH [06.2017]
1240! **************************************************************************************************
1241 SUBROUTINE create_rigpw_section(section)
1242 TYPE(section_type), POINTER :: section
1243
1244 cpassert(.NOT. ASSOCIATED(section))
1245 CALL section_create(section, __location__, name="RIGPW", &
1246 description="This section specifies optional parameters for RIGPW.", &
1247 n_keywords=1, n_subsections=0, repeats=.false.)
1248
1249! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1250! description="Specifies whether to calculate the inverse or the "// &
1251! "pseudoinverse of the overlap matrix of the auxiliary "// &
1252! "basis set. Calculating the pseudoinverse is necessary "// &
1253! "for very large auxiliary basis sets, but more expensive. "// &
1254! "Using the pseudoinverse, consistent forces are not "// &
1255! "guaranteed yet.", &
1256! usage="RI_OVERLAP_MATRIX INVERSE", &
1257! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1258! "AUTOSELECT"), &
1259! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1260! "Calculate the pseuodinverse of the overlap matrix "// &
1261! "using singular value decomposition.", &
1262! "Calculate the pseudoinverse of the overlap matrix "// &
1263! "by prior diagonalization.", &
1264! "Choose automatically for each pair whether to "// &
1265! "calculate the inverse or pseudoinverse based on the "// &
1266! "condition number of the overlap matrix for each pair. "// &
1267! "Calculating the pseudoinverse is much more expensive."), &
1268! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1269! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1270! default_i_val=do_lri_inv)
1271! CALL section_add_keyword(section, keyword)
1272! CALL keyword_release(keyword)
1273
1274 END SUBROUTINE create_rigpw_section
1275
1276! **************************************************************************************************
1277!> \brief creates the multigrid
1278!> \param section input section to create
1279!> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1280!> should be created
1281!> \author fawzi
1282! **************************************************************************************************
1283 SUBROUTINE create_mgrid_section(section, create_subsections)
1284 TYPE(section_type), POINTER :: section
1285 LOGICAL, INTENT(in) :: create_subsections
1286
1287 TYPE(keyword_type), POINTER :: keyword
1288 TYPE(section_type), POINTER :: subsection
1289
1290 cpassert(.NOT. ASSOCIATED(section))
1291 CALL section_create(section, __location__, name="mgrid", &
1292 description="Controls the multigrid used by GPW/GAPW to represent densities, "// &
1293 "potentials, and Gaussian products on real-space grids.", &
1294 n_keywords=5, n_subsections=1, repeats=.false.)
1295 NULLIFY (keyword)
1296 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1297 description="Number of multigrid levels. Smooth Gaussian products can be mapped to "// &
1298 "coarser levels, while sharper products require finer levels.", &
1299 usage="ngrids 1", default_i_val=4)
1300 CALL section_add_keyword(section, keyword)
1301 CALL keyword_release(keyword)
1302
1303 CALL keyword_create(keyword, __location__, name="cutoff", &
1304 description= &
1305 "Plane-wave cutoff of the finest real-space grid level. "// &
1306 "Increasing this value improves the grid representation, but it is "// &
1307 "not a substitute for converging the Gaussian basis set. "// &
1308 "Default value for SE or DFTB calculation is 1.0 [Ry].", &
1309 usage="cutoff 300", &
1310 default_r_val=cp_unit_to_cp2k(value=280.0_dp, unit_str="Ry"), &
1311 n_var=1, unit_str="Ry")
1312 CALL section_add_keyword(section, keyword)
1313 CALL keyword_release(keyword)
1314
1315 CALL keyword_create(keyword, __location__, name="progression_factor", &
1316 description="Factor used to derive the cutoff of coarser multigrid levels when "// &
1317 "they are not given explicitly.", &
1318 usage="progression_factor <integer>", default_r_val=3._dp)
1319 CALL section_add_keyword(section, keyword)
1320 CALL keyword_release(keyword)
1321
1322 CALL keyword_create(keyword, __location__, name="commensurate", &
1323 description="If the grids should be commensurate. If true overrides "// &
1324 "the progression factor and the cutoffs of the sub grids", &
1325 usage="commensurate", default_l_val=.false., &
1326 lone_keyword_l_val=.true.)
1327 CALL section_add_keyword(section, keyword)
1328 CALL keyword_release(keyword)
1329
1330 CALL keyword_create(keyword, __location__, name="realspace", &
1331 description="If both rho and rho_gspace are needed ", &
1332 usage="realspace", default_l_val=.false., &
1333 lone_keyword_l_val=.true.)
1334 CALL section_add_keyword(section, keyword)
1335 CALL keyword_release(keyword)
1336
1337 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1338 variants=["RELATIVE_CUTOFF"], &
1339 description="Controls to which multigrid level a Gaussian product is mapped. "// &
1340 "It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values "// &
1341 "keep more Gaussian products on finer grids and can be important for accurate "// &
1342 "energies, forces, stress tensors, and variable-cell simulations.", &
1343 usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1344 unit_str="Ry")
1345 CALL section_add_keyword(section, keyword)
1346 CALL keyword_release(keyword)
1347
1348 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1349 description="Activate a manual setting of the multigrids", &
1350 usage="MULTIGRID_SET", default_l_val=.false.)
1351 CALL section_add_keyword(section, keyword)
1352 CALL keyword_release(keyword)
1353
1354 CALL keyword_create(keyword, __location__, &
1355 name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1356 description="Skips load balancing on distributed multigrids. "// &
1357 "Memory usage is O(p) so may be used "// &
1358 "for all but the very largest runs.", &
1359 usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1360 default_l_val=.false., &
1361 lone_keyword_l_val=.true.)
1362! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1363! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1364! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1365! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1366
1367 CALL section_add_keyword(section, keyword)
1368 CALL keyword_release(keyword)
1369
1370 CALL keyword_create(keyword, __location__, name="MULTIGRID_CUTOFF", &
1371 variants=["CUTOFF_LIST"], &
1372 description="List of cutoff values to set up multigrids manually", &
1373 usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1374 n_var=-1, &
1375 type_of_var=real_t, &
1376 unit_str="Ry")
1377 CALL section_add_keyword(section, keyword)
1378 CALL keyword_release(keyword)
1379
1380 IF (create_subsections) THEN
1381 NULLIFY (subsection)
1382 CALL create_rsgrid_section(subsection)
1383 CALL section_add_subsection(section, subsection)
1384 CALL section_release(subsection)
1385
1386 NULLIFY (subsection)
1387 CALL create_interp_section(subsection)
1388 CALL section_add_subsection(section, subsection)
1389 CALL section_release(subsection)
1390 END IF
1391 END SUBROUTINE create_mgrid_section
1392
1393! **************************************************************************************************
1394!> \brief creates the interpolation section
1395!> \param section ...
1396!> \author tlaino
1397! **************************************************************************************************
1398 SUBROUTINE create_interp_section(section)
1399 TYPE(section_type), POINTER :: section
1400
1401 TYPE(keyword_type), POINTER :: keyword
1402 TYPE(section_type), POINTER :: print_key
1403
1404 cpassert(.NOT. ASSOCIATED(section))
1405 CALL section_create(section, __location__, name="interpolator", &
1406 description="kind of interpolation used between the multigrids", &
1407 n_keywords=5, n_subsections=0, repeats=.false.)
1408
1409 NULLIFY (keyword, print_key)
1410
1411 CALL keyword_create(keyword, __location__, name="kind", &
1412 description="The interpolator to use. SPLINE3 automatically enables commensurate grids.", &
1413 usage="kind spline3", &
1414 default_i_val=pw_interp, &
1415 enum_c_vals=s2a("pw", "spline3"), &
1416 enum_i_vals=[pw_interp, spline3_pbc_interp])
1417 CALL section_add_keyword(section, keyword)
1418 CALL keyword_release(keyword)
1419
1420 CALL keyword_create(keyword, __location__, name="safe_computation", &
1421 description="if a non unrolled calculation is to be performed in parallel", &
1422 usage="safe_computation OFF", &
1423 default_l_val=.false., &
1424 lone_keyword_l_val=.true.)
1425 CALL section_add_keyword(section, keyword)
1426 CALL keyword_release(keyword)
1427
1428 CALL keyword_create(keyword, __location__, name="aint_precond", &
1429 description="the approximate inverse to use to get the starting point"// &
1430 " for the linear solver of the spline3 methods", &
1431 usage="aint_precond copy", &
1432 default_i_val=precond_spl3_aint, &
1433 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1434 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1435 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1436 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1437 CALL section_add_keyword(section, keyword)
1438 CALL keyword_release(keyword)
1439
1440 CALL keyword_create(keyword, __location__, name="precond", &
1441 description="The preconditioner used"// &
1442 " for the linear solver of the spline3 methods", &
1443 usage="PRECOND copy", &
1444 default_i_val=precond_spl3_3, &
1445 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1446 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1447 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1448 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1449 CALL section_add_keyword(section, keyword)
1450 CALL keyword_release(keyword)
1451
1452 CALL keyword_create(keyword, __location__, name="eps_x", &
1453 description="accuracy on the solution for spline3 the interpolators", &
1454 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1455 CALL section_add_keyword(section, keyword)
1456 CALL keyword_release(keyword)
1457
1458 CALL keyword_create(keyword, __location__, name="eps_r", &
1459 description="accuracy on the residual for spline3 the interpolators", &
1460 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1461 CALL section_add_keyword(section, keyword)
1462 CALL keyword_release(keyword)
1463
1464 CALL keyword_create(keyword, __location__, name="max_iter", &
1465 variants=['maxiter'], &
1466 description="the maximum number of iterations", &
1467 usage="max_iter 200", default_i_val=100)
1468 CALL section_add_keyword(section, keyword)
1469 CALL keyword_release(keyword)
1470
1471 NULLIFY (print_key)
1472 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1473 description="if convergence information about the linear solver"// &
1474 " of the spline methods should be printed", &
1475 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1476 each_iter_values=[10], filename="__STD_OUT__", &
1477 add_last=add_last_numeric)
1478 CALL section_add_subsection(section, print_key)
1479 CALL section_release(print_key)
1480
1481 END SUBROUTINE create_interp_section
1482
1483! **************************************************************************************************
1484!> \brief creates the sic (self interaction correction) section
1485!> \param section ...
1486!> \author fawzi
1487! **************************************************************************************************
1488 SUBROUTINE create_sic_section(section)
1489 TYPE(section_type), POINTER :: section
1490
1491 TYPE(keyword_type), POINTER :: keyword
1492
1493 cpassert(.NOT. ASSOCIATED(section))
1494 CALL section_create(section, __location__, name="sic", &
1495 description="parameters for the self interaction correction", &
1496 n_keywords=6, n_subsections=0, repeats=.false., &
1497 citations=[vandevondele2005b, perdew1981, avezac2005])
1498
1499 NULLIFY (keyword)
1500
1501 CALL keyword_create(keyword, __location__, name="SIC_SCALING_A", &
1502 description="Scaling of the coulomb term in sic [experimental]", &
1503 usage="SIC_SCALING_A 0.5", &
1504 citations=[vandevondele2005b], &
1505 default_r_val=1.0_dp)
1506 CALL section_add_keyword(section, keyword)
1507 CALL keyword_release(keyword)
1508
1509 CALL keyword_create(keyword, __location__, name="SIC_SCALING_B", &
1510 description="Scaling of the xc term in sic [experimental]", &
1511 usage="SIC_SCALING_B 0.5", &
1512 citations=[vandevondele2005b], &
1513 default_r_val=1.0_dp)
1514 CALL section_add_keyword(section, keyword)
1515 CALL keyword_release(keyword)
1516
1517 CALL keyword_create(keyword, __location__, name="SIC_METHOD", &
1518 description="Method used to remove the self interaction", &
1519 usage="SIC_METHOD MAURI_US", &
1520 default_i_val=sic_none, &
1521 enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1522 enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1523 enum_desc=s2a("Do not apply a sic correction", &
1524 "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1525 " on the spin density / doublet unpaired orbital", &
1526 "Employ a (scaled) Perdew-Zunger expression"// &
1527 " on the spin density / doublet unpaired orbital", &
1528 "The average density correction", &
1529 "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1530 citations=[vandevondele2005b, perdew1981, avezac2005])
1531 CALL section_add_keyword(section, keyword)
1532 CALL keyword_release(keyword)
1533
1534 CALL keyword_create(keyword, __location__, name="ORBITAL_SET", &
1535 description="Type of orbitals treated with the SIC", &
1536 usage="ORBITAL_SET ALL", &
1537 default_i_val=sic_list_unpaired, &
1538 enum_c_vals=s2a("UNPAIRED", "ALL"), &
1539 enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1540 "correction for all orbitals, requires a LSD or ROKS calculation"), &
1541 enum_i_vals=[sic_list_unpaired, sic_list_all])
1542 CALL section_add_keyword(section, keyword)
1543 CALL keyword_release(keyword)
1544
1545 END SUBROUTINE create_sic_section
1546
1547! **************************************************************************************************
1548!> \brief creates the low spin roks section
1549!> \param section ...
1550!> \author Joost VandeVondele
1551! **************************************************************************************************
1552 SUBROUTINE create_low_spin_roks_section(section)
1553 TYPE(section_type), POINTER :: section
1554
1555 TYPE(keyword_type), POINTER :: keyword
1556
1557 cpassert(.NOT. ASSOCIATED(section))
1558 CALL section_create(section, __location__, name="LOW_SPIN_ROKS", &
1559 description="Specify the details of the low spin ROKS method. "// &
1560 "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1561 " with a energy scaling factor, and a prescription of the spin state.", &
1562 n_keywords=6, n_subsections=0, repeats=.false.)
1563
1564 NULLIFY (keyword)
1565 CALL keyword_create(keyword, __location__, name="ENERGY_SCALING", &
1566 description="The scaling factors for each term added to the total energy. "// &
1567 "This list should contain one number for each term added to the total energy.", &
1568 usage="ENERGY_SCALING 1.0 -1.0 ", &
1569 n_var=-1, type_of_var=real_t, repeats=.false.)
1570 CALL section_add_keyword(section, keyword)
1571 CALL keyword_release(keyword)
1572 CALL keyword_create( &
1573 keyword, __location__, name="SPIN_CONFIGURATION", &
1574 description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1575 "This keyword should be repeated, each repetition corresponding to an additional term.", &
1576 usage="SPIN_CONFIGURATION 1 2", &
1577 n_var=-1, type_of_var=integer_t, repeats=.true.)
1578 CALL section_add_keyword(section, keyword)
1579 CALL keyword_release(keyword)
1580
1581 END SUBROUTINE create_low_spin_roks_section
1582
1583! **************************************************************************************************
1584!> \brief ...
1585!> \param section ...
1586! **************************************************************************************************
1587 SUBROUTINE create_rtp_section(section)
1588 TYPE(section_type), POINTER :: section
1589
1590 TYPE(keyword_type), POINTER :: keyword
1591 TYPE(section_type), POINTER :: print_key, print_section, subsection
1592
1593 NULLIFY (keyword)
1594 cpassert(.NOT. ASSOCIATED(section))
1595 CALL section_create(section, __location__, name="REAL_TIME_PROPAGATION", &
1596 description="Parameters needed to set up the real time propagation"// &
1597 " for the electron dynamics. This currently works only in the NVE ensemble.", &
1598 n_keywords=4, n_subsections=4, repeats=.false., &
1599 citations=[kunert2003, andermatt2016])
1600
1601 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1602 description="Maximal number of iterations for the self consistent propagator loop.", &
1603 usage="MAX_ITER 10", &
1604 default_i_val=10)
1605 CALL section_add_keyword(section, keyword)
1606 CALL keyword_release(keyword)
1607
1608 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1609 description="Convergence criterion for the self consistent propagator loop.", &
1610 usage="EPS_ITER 1.0E-5", &
1611 default_r_val=1.0e-7_dp)
1612 CALL section_add_keyword(section, keyword)
1613 CALL keyword_release(keyword)
1614
1615 CALL keyword_create(keyword, __location__, name="ASPC_ORDER", &
1616 description="Speciefies how many steps will be used for extrapolation. "// &
1617 "One will be always used which is means X(t+dt)=X(t)", &
1618 usage="ASPC_ORDER 3", &
1619 default_i_val=3)
1620 CALL section_add_keyword(section, keyword)
1621 CALL keyword_release(keyword)
1622
1623 CALL keyword_create(keyword, __location__, name="MAT_EXP", &
1624 description="Which method should be used to calculate the exponential"// &
1625 " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1626 "and ARNOLDI otherwise.", &
1627 usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1628 enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1629 enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1630 enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1631 " with a taylor expansion of the exponential.", &
1632 "uses scaling and squaring together with the pade approximation", &
1633 "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1634 "combination with Crank Nicholson or density propagation", &
1635 "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1636 " only works for density propagation", &
1637 "Uses diagonalisation of the exponent matrices to determine the "// &
1638 "matrix exponential exactly. Only implemented for GWBSE."))
1639 CALL section_add_keyword(section, keyword)
1640 CALL keyword_release(keyword)
1641
1642 CALL keyword_create(keyword, __location__, name="DENSITY_PROPAGATION", &
1643 description="The density matrix is propagated instead of the molecular orbitals. "// &
1644 "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1645 "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1646 usage="DENSITY_PROPAGATION .TRUE.", &
1647 default_l_val=.false., lone_keyword_l_val=.true.)
1648 CALL section_add_keyword(section, keyword)
1649 CALL keyword_release(keyword)
1650
1651 CALL keyword_create(keyword, __location__, name="SC_CHECK_START", &
1652 description="Speciefies how many iteration steps will be done without "// &
1653 "a check for self consistency. Can save some time in big calculations.", &
1654 usage="SC_CHECK_START 3", &
1655 default_i_val=0)
1656 CALL section_add_keyword(section, keyword)
1657 CALL keyword_release(keyword)
1658
1659 CALL keyword_create(keyword, __location__, name="EXP_ACCURACY", &
1660 description="Accuracy for the taylor and pade approximation. "// &
1661 "This is only an upper bound bound since the norm used for the guess "// &
1662 "is an upper bound for the needed one.", &
1663 usage="EXP_ACCURACY 1.0E-6", &
1664 default_r_val=1.0e-9_dp)
1665 CALL section_add_keyword(section, keyword)
1666 CALL keyword_release(keyword)
1667
1668 CALL keyword_create(keyword, __location__, name="PROPAGATOR", &
1669 description="Which propagator should be used for the orbitals", &
1670 usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1671 enum_c_vals=s2a("ETRS", "CN", "EM"), &
1672 enum_i_vals=[do_etrs, do_cn, do_em], &
1673 enum_desc=s2a("enforced time reversible symmetry", &
1674 "Crank Nicholson propagator", &
1675 "Exponential midpoint propagator"))
1676 CALL section_add_keyword(section, keyword)
1677 CALL keyword_release(keyword)
1678
1679 CALL keyword_create(keyword, __location__, name="INITIAL_WFN", &
1680 description="Controls the initial WFN used for propagation. "// &
1681 "Note that some energy contributions may not be "// &
1682 "initialized in the restart cases, for instance "// &
1683 "electronic entropy energy in the case of smearing.", &
1684 usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1685 enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1686 enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1687 enum_desc=s2a("An SCF run is performed to get the initial state.", &
1688 "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1689 " if electronic constraints or restraints are used in the previous calculation, "// &
1690 "since these do not work in the rtp scheme.", &
1691 "use the wavefunction of a real time propagation/ehrenfest run"))
1692 CALL section_add_keyword(section, keyword)
1693 CALL keyword_release(keyword)
1694
1695 CALL keyword_create(keyword, __location__, name="APPLY_WFN_MIX_INIT_RESTART", &
1696 description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1697 "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1698 "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1699 "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1700 "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1701 "apply the mixing defined in the WFN_MIX section. Default is False.", &
1702 usage="APPLY_WFN_MIX_INIT_RESTART", &
1703 default_l_val=.false., lone_keyword_l_val=.true.)
1704 CALL section_add_keyword(section, keyword)
1705 CALL keyword_release(keyword)
1706
1707 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE", &
1708 description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1709 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1710 usage="APPLY_DELTA_PULSE", &
1711 default_l_val=.false., lone_keyword_l_val=.true.)
1712 CALL section_add_keyword(section, keyword)
1713 CALL keyword_release(keyword)
1714
1715 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE_MAG", &
1716 description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1717 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1718 usage="APPLY_DELTA_PULSE_MAG", &
1719 default_l_val=.false., lone_keyword_l_val=.true.)
1720 CALL section_add_keyword(section, keyword)
1721 CALL keyword_release(keyword)
1722
1723 CALL keyword_create(keyword, __location__, name="VELOCITY_GAUGE", &
1724 description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1725 " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1726 " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1727 usage="VELOCITY_GAUGE T", &
1728 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="GAUGE_ORIG", &
1733 description="Define gauge origin for magnetic perturbation", &
1734 usage="GAUGE_ORIG COM", &
1735 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1736 enum_desc=s2a("Use Center of Mass", &
1737 "Use Center of Atomic Charges", &
1738 "Use User Defined Point (Keyword:REF_POINT)", &
1739 "Use Origin of Coordinate System"), &
1740 enum_i_vals=[use_mom_ref_com, &
1741 use_mom_ref_coac, &
1742 use_mom_ref_user, &
1743 use_mom_ref_zero], &
1744 default_i_val=use_mom_ref_com)
1745 CALL section_add_keyword(section, keyword)
1746 CALL keyword_release(keyword)
1747
1748 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG_MANUAL", &
1749 description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1750 usage="GAUGE_ORIG_MANUAL x y z", &
1751 repeats=.false., &
1752 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1753 type_of_var=real_t, &
1754 unit_str='bohr')
1755 CALL section_add_keyword(section, keyword)
1756 CALL keyword_release(keyword)
1757
1758 CALL keyword_create(keyword, __location__, name="VG_COM_NL", &
1759 description="apply gauge transformed non-local potential term"// &
1760 " only affects VELOCITY_GAUGE=.TRUE.", &
1761 usage="VG_COM_NL T", &
1762 default_l_val=.true., lone_keyword_l_val=.true.)
1763 CALL section_add_keyword(section, keyword)
1764 CALL keyword_release(keyword)
1765
1766 CALL keyword_create(keyword, __location__, name="COM_NL", &
1767 description="Include non-local commutator for periodic delta pulse."// &
1768 " only affects PERIODIC=.TRUE.", &
1769 usage="COM_NL", &
1770 default_l_val=.true., lone_keyword_l_val=.true.)
1771 CALL section_add_keyword(section, keyword)
1772 CALL keyword_release(keyword)
1773
1774 CALL keyword_create(keyword, __location__, name="LEN_REP", &
1775 description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1776 " This corresponds to a 1st order perturbation in the length gauge."// &
1777 " Note that this is NOT compatible with a periodic calculation!"// &
1778 " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1779 usage="LEN_REP T", &
1780 default_l_val=.false., lone_keyword_l_val=.true.)
1781 CALL section_add_keyword(section, keyword)
1782 CALL keyword_release(keyword)
1783
1784 CALL keyword_create(keyword, __location__, name="PERIODIC", &
1785 description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1786 " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1787 " the initial wfn with the velocity operator as perturbation."// &
1788 " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1789 " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1790 " and not for restarts (RT_RESTART).", &
1791 usage="PERIODIC", &
1792 default_l_val=.true., lone_keyword_l_val=.true.)
1793 CALL section_add_keyword(section, keyword)
1794 CALL keyword_release(keyword)
1795
1796 CALL keyword_create(keyword, __location__, name="LOCALIZE", &
1797 description="Localise the Molecular orbitals each n steps "// &
1798 "real-time propagated TDDFT, 0 means never localise", &
1799 usage="LOCALIZE", default_i_val=0)
1800 CALL section_add_keyword(section, keyword)
1801 CALL keyword_release(keyword)
1802
1803 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_DIRECTION", &
1804 description="Direction of the applied electric field. The k vector is given as"// &
1805 " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1806 " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1807 " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1808 usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1809 type_of_var=integer_t)
1810 CALL section_add_keyword(section, keyword)
1811 CALL keyword_release(keyword)
1812
1813 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_SCALE", &
1814 description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1815 " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1816 " applied electric field in atomic units.", &
1817 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1818 CALL section_add_keyword(section, keyword)
1819 CALL keyword_release(keyword)
1820
1821 CALL keyword_create(keyword, __location__, name="HFX_BALANCE_IN_CORE", &
1822 description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1823 " of the integrals, balanced with respect to the in core steps.", &
1824 usage="HFX_BALANCE_IN_CORE", &
1825 default_l_val=.false., lone_keyword_l_val=.true.)
1826 CALL section_add_keyword(section, keyword)
1827 CALL keyword_release(keyword)
1828
1829 CALL keyword_create(keyword, __location__, name="MCWEENY_MAX_ITER", &
1830 description="Determines the maximum amount of McWeeny steps used after each converged"// &
1831 " step in density propagation", &
1832 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1833 CALL section_add_keyword(section, keyword)
1834 CALL keyword_release(keyword)
1835
1836 CALL keyword_create( &
1837 keyword, __location__, name="ACCURACY_REFINEMENT", &
1838 description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1839 " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1840 " reduced for these calculations.", &
1841 usage="ACCURACY_REFINEMENT", default_i_val=100)
1842 CALL section_add_keyword(section, keyword)
1843 CALL keyword_release(keyword)
1844
1845 CALL keyword_create(keyword, __location__, name="MCWEENY_EPS", &
1846 description="Threshold after which McWeeny is terminated", &
1847 usage="MCWEENY_EPS 0.00001", &
1848 default_r_val=0.0_dp)
1849 CALL section_add_keyword(section, keyword)
1850 CALL keyword_release(keyword)
1851
1852 NULLIFY (print_section)
1853 CALL section_create(print_section, __location__, name="PRINT", &
1854 description="Section of possible print options for an RTP runs", &
1855 repeats=.false.)
1856
1857 NULLIFY (print_key)
1858 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1859 description="Controls the printing within real time propagation and Eherenfest dynamics", &
1860 print_level=low_print_level, filename="__STD_OUT__")
1861 CALL section_add_subsection(print_section, print_key)
1862 CALL section_release(print_key)
1863
1864 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1865 description="Controls the dumping of the MO restart file during rtp. "// &
1866 "By default keeps a short history of three restarts. "// &
1867 "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1868 "density matrix.", &
1869 print_level=low_print_level, common_iter_levels=3, &
1870 each_iter_names=s2a("MD"), each_iter_values=[20], &
1871 add_last=add_last_numeric, filename="RESTART")
1872 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1873 description="Specifies the maximum number of backup copies.", &
1874 usage="BACKUP_COPIES {int}", &
1875 default_i_val=1)
1876 CALL section_add_keyword(print_key, keyword)
1877 CALL keyword_release(keyword)
1878 CALL section_add_subsection(print_section, print_key)
1879 CALL section_release(print_key)
1880
1881 CALL cp_print_key_section_create(print_key, __location__, "RESTART_HISTORY", &
1882 description="Dumps unique MO restart files during the run keeping all of them. "// &
1883 "In density propagation it dumps the density matrix instead", &
1884 print_level=low_print_level, common_iter_levels=0, &
1885 each_iter_names=s2a("MD"), &
1886 each_iter_values=[500], &
1887 filename="RESTART")
1888 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1889 description="Specifies the maximum number of backup copies.", &
1890 usage="BACKUP_COPIES {int}", &
1891 default_i_val=1)
1892 CALL section_add_keyword(print_key, keyword)
1893 CALL keyword_release(keyword)
1894 CALL section_add_subsection(print_section, print_key)
1895 CALL section_release(print_key)
1896
1897 CALL cp_print_key_section_create(print_key, __location__, "FIELD", &
1898 description="Print the time-dependent field applied during an EMD simulation in "// &
1899 "atomic unit.", &
1900 print_level=high_print_level, common_iter_levels=1, &
1901 each_iter_names=s2a("MD"), &
1902 each_iter_values=[1], &
1903 filename="FIELD")
1904 CALL section_add_subsection(print_section, print_key)
1905 CALL section_release(print_key)
1906
1907 CALL create_projection_rtp_section(print_key)
1908 CALL section_add_subsection(print_section, print_key)
1909 CALL section_release(print_key)
1910
1911 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_INT", &
1912 description="Print the integral of the current density (only if the"// &
1913 " imaginary part of the density is NOT zero.", &
1914 print_level=high_print_level, common_iter_levels=1, &
1915 each_iter_names=s2a("MD"), &
1916 each_iter_values=[1], &
1917 filename="rtp_j_int")
1918 CALL section_add_subsection(print_section, print_key)
1919 CALL section_release(print_key)
1920
1921 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
1922 description="Print the current during an EMD simulation to cube files.", &
1923 print_level=high_print_level, common_iter_levels=0, &
1924 each_iter_names=s2a("MD"), &
1925 each_iter_values=[20], &
1926 filename="current")
1927 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1928 description="Specifies the maximum number of backup copies.", &
1929 usage="BACKUP_COPIES {int}", &
1930 default_i_val=1)
1931 CALL section_add_keyword(print_key, keyword)
1932 CALL keyword_release(keyword)
1933 CALL keyword_create(keyword, __location__, name="STRIDE", &
1934 description="The stride (X,Y,Z) used to write the cube file "// &
1935 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1936 " 1 number valid for all components.", &
1937 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1938 CALL section_add_keyword(print_key, keyword)
1939 CALL keyword_release(keyword)
1940
1941 CALL section_add_subsection(print_section, print_key)
1942 CALL section_release(print_key)
1943
1944 ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1945 CALL cp_print_key_section_create(print_key, __location__, "DENSITY_MATRIX", &
1946 description="Prints the density matrix at iterations in clear text to a file", &
1947 print_level=high_print_level, common_iter_levels=0, &
1948 each_iter_names=s2a("MD"), &
1949 each_iter_values=[1], &
1950 filename="rho")
1951 CALL section_add_subsection(print_section, print_key)
1952 CALL section_release(print_key)
1953 ! Marek : Moments ASCII print
1954 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS", &
1955 description="Prints the time-dependent electronic moments at "// &
1956 "iterations in clear text to a file.", &
1957 print_level=high_print_level, common_iter_levels=1, &
1958 each_iter_names=s2a("MD"), &
1959 each_iter_values=[1], &
1960 filename="__STD_OUT__")
1961 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1962 variants=s2a("REF"), &
1963 description="Define the reference point for the calculation of the electrostatic moment.", &
1964 usage="REFERENCE COM", &
1965 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1966 enum_desc=s2a("Use Center of Mass", &
1967 "Use Center of Atomic Charges", &
1968 "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1969 "Use Origin of Coordinate System"), &
1970 enum_i_vals=[use_mom_ref_com, &
1971 use_mom_ref_coac, &
1972 use_mom_ref_user, &
1973 use_mom_ref_zero], &
1974 default_i_val=use_mom_ref_coac)
1975 CALL section_add_keyword(print_key, keyword)
1976 CALL keyword_release(keyword)
1977
1978 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1979 variants=s2a("REF_POINT"), &
1980 description="Fixed reference point for the calculations of the electrostatic moment.", &
1981 usage="REFERENCE_POINT x y z", &
1982 repeats=.false., &
1983 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1984 type_of_var=real_t, &
1985 unit_str='angstrom')
1986 CALL section_add_keyword(print_key, keyword)
1987 CALL keyword_release(keyword)
1988 CALL section_add_subsection(print_section, print_key)
1989 CALL section_release(print_key)
1990 ! Marek : Fourier transform of MOMENTS ASCII print
1991 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS_FT", &
1992 description="Prints the calculated Fourier transform of "// &
1993 "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1994 "can be supplied with starting time.", &
1995 print_level=medium_print_level, common_iter_levels=0, &
1996 each_iter_names=s2a("MD"), &
1997 each_iter_values=[1], &
1998 filename="MOMENTS_FT")
1999 CALL section_add_subsection(print_section, print_key)
2000 CALL section_release(print_key)
2001 ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
2002 CALL cp_print_key_section_create(print_key, __location__, "POLARIZABILITY", &
2003 description="Prints the chosen element of the energy dependent polarizability tensor "// &
2004 "to a specified file. The tensor is calculated as ratio of "// &
2005 "Fourier transform of the dipole "// &
2006 "moment trace and Fourier transform of the applied field "// &
2007 "(for delta kick, constant real field is applied.", &
2008 print_level=medium_print_level, common_iter_levels=0, &
2009 each_iter_names=s2a("MD"), &
2010 each_iter_values=[1], &
2011 filename="POLARIZABILITY")
2012 CALL keyword_create(keyword, __location__, "ELEMENT", &
2013 description="Specifies the element of polarizability which is to be printed out "// &
2014 "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
2015 "the optimal values - for applied electric field (both delta pulse and RT field) "// &
2016 "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
2017 type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.true.)
2018 CALL section_add_keyword(print_key, keyword)
2019 CALL keyword_release(keyword)
2020 CALL section_add_subsection(print_section, print_key)
2021 CALL section_release(print_key)
2022 ! Liouvillian eigenvalue diagnostic (linearized RT-BSE, TDA only)
2023 CALL cp_print_key_section_create(print_key, __location__, "LIOUVILLIAN_EIG", &
2024 description="Prints the eigenvalues of the linearized RT-BSE "// &
2025 "Liouvillian on the OV subspace, computed once at job init from a "// &
2026 "matrix-free probe of the kernel (no time propagation). In TDA this "// &
2027 "equals the Casida-A eigenvalue problem and gives a broadening-free, "// &
2028 "finite-time-free correctness check against bse_full.F. "// &
2029 "Activated by RTBSE%DIAGNOSE_LIOUVILLIAN_EIG. Output lists "// &
2030 "eigenvalues in atomic units and eV.", &
2031 print_level=medium_print_level, common_iter_levels=0, &
2032 each_iter_names=s2a("MD"), &
2033 each_iter_values=[1], &
2034 filename="LIOUVILLIAN_EIG")
2035 CALL section_add_subsection(print_section, print_key)
2036 CALL section_release(print_key)
2037
2038 CALL cp_print_key_section_create(print_key, __location__, "E_CONSTITUENTS", &
2039 description="Print the energy constituents (relevant to RTP) which make up "// &
2040 "the Total Energy", &
2041 print_level=high_print_level, common_iter_levels=1, &
2042 each_iter_names=s2a("MD"), &
2043 each_iter_values=[1], &
2044 filename="rtp")
2045 CALL section_add_subsection(print_section, print_key)
2046 CALL section_release(print_key)
2047
2048 CALL section_add_subsection(section, print_section)
2049 CALL section_release(print_section)
2050
2051 ! RTBSE subsection
2052 NULLIFY (subsection)
2053 CALL create_rtbse_section(subsection)
2054 CALL section_add_subsection(section, subsection)
2055 CALL section_release(subsection)
2056 ! FT subsection
2057 CALL create_ft_section(subsection)
2058 CALL section_add_subsection(section, subsection)
2059 CALL section_release(subsection)
2060
2061 END SUBROUTINE create_rtp_section
2062! **************************************************************************************************
2063!> \brief Creates the subsection for specialized options of RTBSE code
2064!> \param section The created RTBSE section
2065!> \author Stepan Marek
2066! **************************************************************************************************
2067 SUBROUTINE create_rtbse_section(section)
2068 TYPE(section_type), POINTER :: section
2069
2070 TYPE(keyword_type), POINTER :: keyword
2071
2072 NULLIFY (keyword)
2073 cpassert(.NOT. ASSOCIATED(section))
2074
2075 CALL section_create(section, __location__, name="RTBSE", &
2076 description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
2077 "Note that running RTBSE requires previous low-scaling "// &
2078 "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
2079 "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
2080 "deallocation errors. More details (including description of output files) is available in "// &
2081 "the [methods](../../../../methods/properties/optical/rtbse) section of the documentation.", &
2082 repeats=.false., citations=[marek2025])
2083
2084 ! Marek : Controlling flow to RTBSE
2085 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2086 description="Which method is used for the time propagation of electronic structure. "// &
2087 "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2088 "Green's function instead of density matrix/molecular orbitals.", &
2089 usage="&RTBSE TDDFT", &
2090 default_i_val=rtp_method_tddft, &
2091 lone_keyword_i_val=rtp_method_bse, &
2092 enum_c_vals=s2a("TDDFT", "RTBSE"), &
2093 enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2094 enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2095 "Use RT-BSE for Green's function propagation"))
2096 CALL section_add_keyword(section, keyword)
2097 CALL keyword_release(keyword)
2098
2099 ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2100 CALL keyword_create(keyword, __location__, name="RTBSE_HAMILTONIAN", &
2101 description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2102 " in the Green's propagator.", &
2103 usage="RTBSE_HAMILTONIAN GW", &
2104 default_i_val=rtp_bse_ham_gw, &
2105 enum_c_vals=s2a("KS", "GW"), &
2106 enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_gw], &
2107 enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's function propagation.", &
2108 "Use GW Hamiltonian for Green's function propagation. The GW "// &
2109 "eigenvalues from the highest-level GW flavor will be picked."))
2110 CALL section_add_keyword(section, keyword)
2111 CALL keyword_release(keyword)
2112
2113 ! Switch for linearized rtbse propagation
2114 CALL keyword_create(keyword, __location__, name="LINEARIZED_BSE_PROPAGATION", &
2115 variants=s2a("LRRTBSE"), &
2116 description="Linearizes the BSE propagation", &
2117 usage="LINEARIZED_BSE_PROPAGATION .T.", &
2118 default_l_val=.false., &
2119 lone_keyword_l_val=.true.)
2120 CALL section_add_keyword(section, keyword)
2121 CALL keyword_release(keyword)
2122
2123 ! Energy cutoff (occupied) for active MO window in linearized RT-BSE
2124 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_OCC", &
2125 description="Energy cutoff (relative to HOMO) defining the lowest "// &
2126 "occupied molecular orbital included in the active MO window of the "// &
2127 "linearized RT-BSE propagation. Only used when "// &
2128 "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2129 "occupied truncation.", &
2130 usage="ENERGY_CUTOFF_OCC 5.0", &
2131 unit_str="eV", &
2132 default_r_val=-1.0_dp/evolt)
2133 CALL section_add_keyword(section, keyword)
2134 CALL keyword_release(keyword)
2135
2136 ! Energy cutoff (empty) for active MO window in linearized RT-BSE
2137 CALL keyword_create(keyword, __location__, name="ENERGY_CUTOFF_EMPTY", &
2138 description="Energy cutoff (relative to LUMO) defining the highest "// &
2139 "virtual molecular orbital included in the active MO window of the "// &
2140 "linearized RT-BSE propagation. Only used when "// &
2141 "LINEARIZED_BSE_PROPAGATION=.TRUE.. A non-positive value disables the "// &
2142 "virtual truncation.", &
2143 usage="ENERGY_CUTOFF_EMPTY 5.0", &
2144 unit_str="eV", &
2145 default_r_val=-1.0_dp/evolt)
2146 CALL section_add_keyword(section, keyword)
2147 CALL keyword_release(keyword)
2148
2149 CALL keyword_create(keyword, __location__, name="ENFORCE_MAX_DT", &
2150 description="For linearized RT-BSE, recompute TIMESTEP and STEPS so the same total "// &
2151 "propagation time is covered with the largest timestep that does not exceed the "// &
2152 "estimated RK4 stability limit.", &
2153 usage="ENFORCE_MAX_DT", &
2154 default_l_val=.false., &
2155 lone_keyword_l_val=.true.)
2156 CALL section_add_keyword(section, keyword)
2157 CALL keyword_release(keyword)
2158
2159 ! Tamm-Dancoff approximation for the linearized RT-BSE kernel
2160 CALL keyword_create(keyword, __location__, name="TDA", &
2161 description="Apply the Tamm-Dancoff approximation to the linearized RT-BSE kernel: "// &
2162 "the Hartree and screened-exchange contributions are restricted so that the OV and VO "// &
2163 "blocks of the density response remain decoupled (i.e. only A-block coupling is kept, "// &
2164 "B-block coupling is dropped). Only effective when "// &
2165 "LINEARIZED_BSE_PROPAGATION=.TRUE..", &
2166 usage="TDA", &
2167 default_l_val=.false., &
2168 lone_keyword_l_val=.true.)
2169 CALL section_add_keyword(section, keyword)
2170 CALL keyword_release(keyword)
2171
2172 ! First-peak shift for the TDA path
2173 CALL keyword_create(keyword, __location__, name="TDA_SHIFT_TO_FIRST_PEAK", &
2174 description="For the linearized RT-BSE TDA path, shift the active-MO single-particle "// &
2175 "diagonals by +Omega_0/2 (occupied) and -Omega_0/2 (virtual) with "// &
2176 "Omega_0 = eps_min_ai, so the lowest active OV mode oscillates at zero frequency "// &
2177 "in the rotating frame (RK4-exact for peak 1). omega_max becomes the full active "// &
2178 "OV width Delta = eps_max_ai - eps_min_ai. The rotation is undone at I/O so "// &
2179 "observables remain in the lab frame. Only effective when TDA=.TRUE.. "// &
2180 "Use with caution, additional convergence checks w.r.t. dt needed.", &
2181 usage="TDA_SHIFT_TO_FIRST_PEAK", &
2182 default_l_val=.false., &
2183 lone_keyword_l_val=.true.)
2184 CALL section_add_keyword(section, keyword)
2185 CALL keyword_release(keyword)
2186
2187 CALL keyword_create(keyword, __location__, name="DEBUG_DISABLE_HARTREE", &
2188 description="Debug option for linearized RT-BSE: disables the Hartree kernel in both "// &
2189 "the static reference initialization and the propagation. The Coulomb RI setup is "// &
2190 "still built so the run stays internally consistent.", &
2191 usage="DEBUG_DISABLE_HARTREE", &
2192 default_l_val=.false., &
2193 lone_keyword_l_val=.true.)
2194 CALL section_add_keyword(section, keyword)
2195 CALL keyword_release(keyword)
2196
2197 CALL keyword_create(keyword, __location__, name="KERNEL_RI", &
2198 description="Select the RI framework used to evaluate the linearized RT-BSE "// &
2199 "Hartree and screened-exchange kernels (propagation and reference). "// &
2200 "DEFAULT infers from the GW flavor: RI-RS if the GW_RI_RS section was active, "// &
2201 "AO-RI otherwise. RS/AO force that framework regardless of how GW was run. The "// &
2202 "RI-RS grid (mat_phi_mu_l, mat_Z_lP) and the V_grid/W0_grid kernels are built on "// &
2203 "demand. RI-RS is implemented for linearized RT-BSE only; for full RT-BSE an "// &
2204 "explicit RS is overridden to AO with a warning.", &
2205 usage="KERNEL_RI RS", &
2206 enum_c_vals=s2a("DEFAULT", "RS", "AO"), &
2207 enum_i_vals=[rtp_bse_kernel_ri_default, rtp_bse_kernel_ri_rs, rtp_bse_kernel_ri_ao], &
2208 enum_desc=s2a("Infer from the GW flavor (GW_RI_RS active -> RS, else AO).", &
2209 "Real-space RI grid kernels (linearized RT-BSE only).", &
2210 "AO-RI kernels."), &
2211 default_i_val=rtp_bse_kernel_ri_default, n_var=1)
2212 CALL section_add_keyword(section, keyword)
2213 CALL keyword_release(keyword)
2214
2215 CALL keyword_create(keyword, __location__, name="DEBUG_DISABLE_SEX", &
2216 description="Debug option for linearized RT-BSE: disables the screened-exchange kernel "// &
2217 "in both the static reference initialization and the propagation.", &
2218 usage="DEBUG_DISABLE_SEX", &
2219 default_l_val=.false., &
2220 lone_keyword_l_val=.true.)
2221 CALL section_add_keyword(section, keyword)
2222 CALL keyword_release(keyword)
2223
2224 ! Liouvillian eigenvalue diagnostic (matrix-free probe at init; TDA + ABBA)
2225 CALL keyword_create(keyword, __location__, name="DIAGNOSE_LIOUVILLIAN_EIG", &
2226 description="Diagnostic for linearized RT-BSE: at job initialization, build the "// &
2227 "Liouvillian on the OV subspace by probing the kernel routine with canonical OV basis "// &
2228 "vectors, then diagonalize. In TDA this equals the Casida-A eigenvalue problem, giving a "// &
2229 "broadening-free, finite-time-free correctness check against bse_full.F. "// &
2230 "In ABBA it builds and diagonalizes the full coupled (A, B) Liouvillian via the "// &
2231 "Furche reduction. "// &
2232 "Output is controlled by the LIOUVILLIAN_EIG print key in the parent "// &
2233 "&REAL_TIME_PROPAGATION%&PRINT section.", &
2234 usage="DIAGNOSE_LIOUVILLIAN_EIG", &
2235 default_l_val=.false., &
2236 lone_keyword_l_val=.true.)
2237 CALL section_add_keyword(section, keyword)
2238 CALL keyword_release(keyword)
2239
2240 CALL keyword_create(keyword, __location__, name="EPS_FILTER_RHO", &
2241 description="RI-RS linearized RT-BSE: block-filter threshold on the propagated "// &
2242 "response density Delta-rho (AO). Applied upstream of the projection the "// &
2243 "Hartree shares, so it cuts the SEX kernel and the Hartree response alike. "// &
2244 "Absolute, so its strength is the ratio to the Delta-rho scale.", &
2245 usage="EPS_FILTER_RHO 1.0E-6", &
2246 default_r_val=-1.0_dp)
2247 CALL section_add_keyword(section, keyword)
2248 CALL keyword_release(keyword)
2249
2250 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS_W0", &
2251 description="RI-RS linearized RT-BSE: real-space truncation radius for the "// &
2252 "grid-basis screened interaction W0. Grid block pairs whose centroids lie "// &
2253 "further apart are dropped at build, and the per-step SEX grid transient is "// &
2254 "built into the same pattern. Affects the BSE kernel only, not the GW "// &
2255 "quasiparticle energies and not the Hartree response. Requires a "// &
2256 "non-periodic cell. Zero or negative disables the truncation.", &
2257 usage="CUTOFF_RADIUS_W0 30.0", &
2258 default_r_val=cp_unit_to_cp2k(value=-1.0_dp, unit_str="angstrom"), &
2259 type_of_var=real_t, unit_str="angstrom")
2260 CALL section_add_keyword(section, keyword)
2261 CALL keyword_release(keyword)
2262
2263 END SUBROUTINE create_rtbse_section
2264! **************************************************************************************************
2265!> \brief Creates the subsection for Fourier transform options applicable to RTP output
2266!> \param ft_section The created FT section
2267!> \date 11.2025
2268!> \author Stepan Marek
2269! **************************************************************************************************
2270 SUBROUTINE create_ft_section(ft_section)
2271 TYPE(section_type), POINTER :: ft_section
2272
2273 TYPE(keyword_type), POINTER :: keyword
2274 TYPE(section_type), POINTER :: subsection
2275
2276 cpassert(.NOT. ASSOCIATED(ft_section))
2277
2278 ! Create the section itself
2279 CALL section_create(ft_section, __location__, &
2280 name="FT", &
2281 description="Define parameters for Fourier transforms used in RTP outputs.", &
2282 repeats=.false.)
2283
2284 ! Start time keyword
2285 NULLIFY (keyword)
2286 CALL keyword_create(keyword, __location__, "START_TIME", &
2287 description="The starting time from which damping is applied and from which on the trace is "// &
2288 "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2289 "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2290 "one can specify the center of the pulse as the starting point.", &
2291 type_of_var=real_t, &
2292 unit_str="fs", &
2293 default_r_val=0.0_dp)
2294 CALL section_add_keyword(ft_section, keyword)
2295 CALL keyword_release(keyword)
2296
2297 ! Damping keyword
2298 CALL keyword_create(keyword, __location__, "DAMPING", &
2299 description="Numerical Fourier transform (required for calculation of "// &
2300 "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2301 "when the final time trace values are far away from zero. "// &
2302 "This keyword controls the exponential damping added to the Fourier transform "// &
2303 "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2304 "For negative values (the default), calculates the damping at the run time so that the last point "// &
2305 "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2306 "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2307 "the damping is not applied.", &
2308 type_of_var=real_t, &
2309 unit_str="fs", &
2310 default_r_val=-1.0_dp/femtoseconds)
2311 CALL section_add_keyword(ft_section, keyword)
2312 CALL keyword_release(keyword)
2313
2314 ! Create the Padé subsection
2315 NULLIFY (subsection)
2316 CALL section_create(subsection, __location__, name="PADE", &
2317 description="Defines the parameters for the Padé interpolation of the "// &
2318 "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2319 repeats=.false.)
2320
2321 ! Explicit presence of the section turns on the Padé interpolation
2322 CALL keyword_create(keyword, __location__, "_SECTION_PARAMETERS_", &
2323 description="Turns on the Padé interpolation", &
2324 type_of_var=logical_t, &
2325 default_l_val=.false., &
2326 lone_keyword_l_val=.true.)
2327 CALL section_add_keyword(subsection, keyword)
2328 CALL keyword_release(keyword)
2329
2330 ! Minimum interpolated energy
2331 CALL keyword_create(keyword, __location__, "E_MIN", &
2332 description="The minimum energy of the Padé interpolation output.", &
2333 type_of_var=real_t, &
2334 unit_str="eV", &
2335 default_r_val=0.0_dp)
2336 CALL section_add_keyword(subsection, keyword)
2337 CALL keyword_release(keyword)
2338
2339 ! Maximum interpolated energy
2340 CALL keyword_create(keyword, __location__, "E_MAX", &
2341 description="The maximum energy of the Padé interpolation output.", &
2342 type_of_var=real_t, &
2343 unit_str="eV", &
2344 default_r_val=100.0_dp)
2345 CALL section_add_keyword(subsection, keyword)
2346 CALL keyword_release(keyword)
2347
2348 ! Energy resolution
2349 CALL keyword_create(keyword, __location__, "E_STEP", &
2350 description="The energy resolution of the Padé interpolation output.", &
2351 type_of_var=real_t, &
2352 unit_str="eV", &
2353 default_r_val=0.02_dp/evolt)
2354 CALL section_add_keyword(subsection, keyword)
2355 CALL keyword_release(keyword)
2356
2357 ! Minimum fitting energy
2358 CALL keyword_create(keyword, __location__, "FIT_E_MIN", &
2359 description="The lower boundary in energy for the points "// &
2360 "used in the fitting of Padé parameters. If negative, uses "// &
2361 "value of E_MIN (default).", &
2362 type_of_var=real_t, &
2363 unit_str="eV", &
2364 default_r_val=-1.0_dp)
2365 CALL section_add_keyword(subsection, keyword)
2366 CALL keyword_release(keyword)
2367
2368 ! Maximum fitting energy
2369 CALL keyword_create(keyword, __location__, "FIT_E_MAX", &
2370 description="The upper boundary in energy for the points "// &
2371 "used in the fitting of Padé parameters. If negative, uses "// &
2372 "the value of E_MAX (default).", &
2373 type_of_var=real_t, &
2374 unit_str="eV", &
2375 default_r_val=-1.0_dp)
2376 CALL section_add_keyword(subsection, keyword)
2377 CALL keyword_release(keyword)
2378
2379 ! Add the Padé subsection
2380 CALL section_add_subsection(ft_section, subsection)
2381 CALL section_release(subsection)
2382 END SUBROUTINE create_ft_section
2383
2384! **************************************************************************************************
2385!> \brief Create CP2K input section for the SCCS model
2386!> \param section ...
2387!> \par History:
2388!> - Creation (10.10.2013,MK)
2389!> \author Matthias Krack (MK)
2390!> \version 1.0
2391! **************************************************************************************************
2392 SUBROUTINE create_sccs_section(section)
2393
2394 TYPE(section_type), POINTER :: section
2395
2396 TYPE(keyword_type), POINTER :: keyword
2397 TYPE(section_type), POINTER :: subsection
2398
2399 cpassert(.NOT. ASSOCIATED(section))
2400
2401 CALL section_create(section, __location__, &
2402 name="SCCS", &
2403 description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2404 citations=[fattebert2002, andreussi2012, yin2017], &
2405 n_keywords=8, &
2406 n_subsections=3, &
2407 repeats=.false.)
2408
2409 NULLIFY (keyword)
2410
2411 CALL keyword_create(keyword, __location__, &
2412 name="_SECTION_PARAMETERS_", &
2413 description="Controls the activation of the SCCS section", &
2414 usage="&SCCS ON", &
2415 default_l_val=.false., &
2416 lone_keyword_l_val=.true.)
2417 CALL section_add_keyword(section, keyword)
2418 CALL keyword_release(keyword)
2419
2420 CALL keyword_create(keyword, __location__, &
2421 name="ALPHA", &
2422 description="Solvent specific tunable parameter for the calculation of "// &
2423 "the repulsion term $G^\text{rep} = \alpha S$ "// &
2424 "where $S$ is the (quantum) surface of the cavity", &
2425 repeats=.false., &
2426 n_var=1, &
2427 type_of_var=real_t, &
2428 default_r_val=0.0_dp, &
2429 unit_str="mN/m")
2430 CALL section_add_keyword(section, keyword)
2431 CALL keyword_release(keyword)
2432
2433 CALL keyword_create(keyword, __location__, &
2434 name="BETA", &
2435 description="Solvent specific tunable parameter for the calculation of "// &
2436 "the dispersion term $G^\text{dis} = \beta V$ "// &
2437 "where $V$ is the (quantum) volume of the cavity", &
2438 repeats=.false., &
2439 n_var=1, &
2440 type_of_var=real_t, &
2441 default_r_val=0.0_dp, &
2442 unit_str="GPa")
2443 CALL section_add_keyword(section, keyword)
2444 CALL keyword_release(keyword)
2445
2446 CALL keyword_create(keyword, __location__, &
2447 name="DELTA_RHO", &
2448 description="Numerical increment for the calculation of the (quantum) "// &
2449 "surface of the solute cavity", &
2450 repeats=.false., &
2451 n_var=1, &
2452 type_of_var=real_t, &
2453 default_r_val=2.0e-5_dp)
2454 CALL section_add_keyword(section, keyword)
2455 CALL keyword_release(keyword)
2456
2457 CALL keyword_create(keyword, __location__, &
2458 name="DERIVATIVE_METHOD", &
2459 description="Method for the calculation of the numerical derivatives on the real-space grids", &
2460 usage="DERIVATIVE_METHOD cd5", &
2461 repeats=.false., &
2462 n_var=1, &
2463 default_i_val=sccs_derivative_fft, &
2464 enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2465 enum_i_vals=[sccs_derivative_fft, &
2466 sccs_derivative_cd3, &
2467 sccs_derivative_cd5, &
2468 sccs_derivative_cd7], &
2469 enum_desc=s2a("Fast Fourier transformation", &
2470 "3-point stencil central differences", &
2471 "5-point stencil central differences", &
2472 "7-point stencil central differences"))
2473 CALL section_add_keyword(section, keyword)
2474 CALL keyword_release(keyword)
2475
2476 CALL keyword_create(keyword, __location__, &
2477 name="RELATIVE_PERMITTIVITY", &
2478 variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2479 description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2480 repeats=.false., &
2481 n_var=1, &
2482 type_of_var=real_t, &
2483 default_r_val=80.0_dp, &
2484 usage="RELATIVE_PERMITTIVITY 78.36")
2485 CALL section_add_keyword(section, keyword)
2486 CALL keyword_release(keyword)
2487
2488 CALL keyword_create(keyword, __location__, &
2489 name="EPS_SCCS", &
2490 variants=s2a("EPS_ITER", "TAU_POL"), &
2491 description="Tolerance for the convergence of the polarisation density, "// &
2492 "i.e. requested accuracy for the SCCS iteration cycle", &
2493 repeats=.false., &
2494 n_var=1, &
2495 type_of_var=real_t, &
2496 default_r_val=1.0e-6_dp, &
2497 usage="EPS_ITER 1.0E-7")
2498 CALL section_add_keyword(section, keyword)
2499 CALL keyword_release(keyword)
2500
2501 CALL keyword_create(keyword, __location__, &
2502 name="EPS_SCF", &
2503 description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2504 "is converged to this threshold value", &
2505 repeats=.false., &
2506 n_var=1, &
2507 type_of_var=real_t, &
2508 default_r_val=0.5_dp, &
2509 usage="EPS_SCF 1.0E-2")
2510 CALL section_add_keyword(section, keyword)
2511 CALL keyword_release(keyword)
2512
2513 CALL keyword_create(keyword, __location__, &
2514 name="GAMMA", &
2515 variants=s2a("SURFACE_TENSION"), &
2516 description="Surface tension of the solvent used for the calculation of "// &
2517 "the cavitation term $G^\text{cav} = \gamma S$ "// &
2518 "where $S$ is the (quantum) surface of the cavity", &
2519 repeats=.false., &
2520 n_var=1, &
2521 type_of_var=real_t, &
2522 default_r_val=0.0_dp, &
2523 unit_str="mN/m")
2524 CALL section_add_keyword(section, keyword)
2525 CALL keyword_release(keyword)
2526
2527 CALL keyword_create(keyword, __location__, &
2528 name="MAX_ITER", &
2529 description="Maximum number of SCCS iteration steps performed to converge "// &
2530 "within the given tolerance", &
2531 repeats=.false., &
2532 n_var=1, &
2533 type_of_var=integer_t, &
2534 default_i_val=100, &
2535 usage="MAX_ITER 50")
2536 CALL section_add_keyword(section, keyword)
2537 CALL keyword_release(keyword)
2538
2539 CALL keyword_create(keyword, __location__, &
2540 name="METHOD", &
2541 description="Method used for the smoothing of the dielectric function", &
2542 usage="METHOD Fattebert-Gygi", &
2543 default_i_val=sccs_andreussi, &
2544 enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI", "SAA_ANDREUSSI"), &
2545 enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi, sccs_saa_andreussi], &
2546 enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2547 "Smoothing function proposed by Fattebert and Gygi", &
2548 "Smoothing function of the solvent aware algorithm"))
2549 CALL section_add_keyword(section, keyword)
2550 CALL keyword_release(keyword)
2551
2552 CALL keyword_create(keyword, __location__, &
2553 name="MIXING", &
2554 variants=["ETA"], &
2555 description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2556 repeats=.false., &
2557 n_var=1, &
2558 type_of_var=real_t, &
2559 default_r_val=0.6_dp, &
2560 usage="MIXING 0.2")
2561 CALL section_add_keyword(section, keyword)
2562 CALL keyword_release(keyword)
2563
2564 NULLIFY (subsection)
2565
2566 CALL section_create(subsection, __location__, &
2567 name="ANDREUSSI", &
2568 description="Define the parameters of the dielectric smoothing function proposed by "// &
2569 "Andreussi et al.", &
2570 citations=[andreussi2012], &
2571 n_keywords=2, &
2572 n_subsections=0, &
2573 repeats=.false.)
2574
2575 CALL keyword_create(keyword, __location__, &
2576 name="RHO_MAX", &
2577 description="Maximum density value used for the smoothing of the dielectric function", &
2578 repeats=.false., &
2579 n_var=1, &
2580 type_of_var=real_t, &
2581 default_r_val=0.0035_dp, &
2582 usage="RHO_MAX 0.01")
2583 CALL section_add_keyword(subsection, keyword)
2584 CALL keyword_release(keyword)
2585
2586 CALL keyword_create(keyword, __location__, &
2587 name="RHO_MIN", &
2588 description="Minimum density value used for the smoothing of the dielectric function", &
2589 repeats=.false., &
2590 n_var=1, &
2591 type_of_var=real_t, &
2592 default_r_val=0.0001_dp, &
2593 usage="RHO_MIN 0.0003")
2594 CALL section_add_keyword(subsection, keyword)
2595 CALL keyword_release(keyword)
2596
2597 CALL section_add_subsection(section, subsection)
2598 CALL section_release(subsection)
2599
2600 CALL section_create(subsection, __location__, &
2601 name="FATTEBERT-GYGI", &
2602 description="Define the parameters of the dielectric smoothing function proposed by "// &
2603 "Fattebert and Gygi", &
2604 citations=[fattebert2002], &
2605 n_keywords=2, &
2606 n_subsections=0, &
2607 repeats=.false.)
2608
2609 CALL keyword_create(keyword, __location__, &
2610 name="BETA", &
2611 description="Parameter &beta; changes the width of the interface solute-solvent", &
2612 repeats=.false., &
2613 n_var=1, &
2614 type_of_var=real_t, &
2615 default_r_val=1.7_dp, &
2616 usage="BETA 1.3")
2617 CALL section_add_keyword(subsection, keyword)
2618 CALL keyword_release(keyword)
2619
2620 CALL keyword_create(keyword, __location__, &
2621 name="RHO_ZERO", &
2622 variants=["RHO0"], &
2623 description="Parameter $\rho_0$ defines the critical density in the middle "// &
2624 "of the interface solute-solvent", &
2625 repeats=.false., &
2626 n_var=1, &
2627 type_of_var=real_t, &
2628 default_r_val=0.0006_dp, &
2629 usage="RHO_ZERO 0.0004")
2630 CALL section_add_keyword(subsection, keyword)
2631 CALL keyword_release(keyword)
2632
2633 CALL section_add_subsection(section, subsection)
2634 CALL section_release(subsection)
2635
2636 CALL section_create(subsection, __location__, &
2637 name="SAA_ANDREUSSI", &
2638 description="Define the parameters of the dielectric smoothing function of "// &
2639 "the solvent aware algorithm proposed by Andreussi et al.", &
2640 citations=[andreussi2019, chai2025a], &
2641 n_keywords=7, &
2642 n_subsections=0, &
2643 repeats=.false.)
2644
2645 CALL keyword_create(keyword, __location__, &
2646 name="RHO_MAX", &
2647 description="Maximum density value used for the smoothing of the dielectric function", &
2648 repeats=.false., &
2649 n_var=1, &
2650 type_of_var=real_t, &
2651 default_r_val=0.0035_dp, &
2652 usage="RHO_MAX 0.01")
2653 CALL section_add_keyword(subsection, keyword)
2654 CALL keyword_release(keyword)
2655
2656 CALL keyword_create(keyword, __location__, &
2657 name="RHO_MIN", &
2658 description="Minimum density value used for the smoothing of the dielectric function", &
2659 repeats=.false., &
2660 n_var=1, &
2661 type_of_var=real_t, &
2662 default_r_val=0.0001_dp, &
2663 usage="RHO_MIN 0.0003")
2664 CALL section_add_keyword(subsection, keyword)
2665 CALL keyword_release(keyword)
2666
2667 CALL keyword_create(keyword, __location__, &
2668 name="F0", &
2669 description="The threshold of the filled fraction that controls whether a point in space "// &
2670 "needs to be removed from the continuum", &
2671 repeats=.false., &
2672 n_var=1, &
2673 type_of_var=real_t, &
2674 default_r_val=0.65_dp, &
2675 usage="F0 0.65")
2676 CALL section_add_keyword(subsection, keyword)
2677 CALL keyword_release(keyword)
2678
2679 CALL keyword_create(keyword, __location__, &
2680 name="DELTA_ETA", &
2681 description="Controls the softness of function t(r)", &
2682 repeats=.false., &
2683 n_var=1, &
2684 type_of_var=real_t, &
2685 default_r_val=0.02_dp, &
2686 usage="DELTA_ETA 0.02")
2687 CALL section_add_keyword(subsection, keyword)
2688 CALL keyword_release(keyword)
2689
2690 CALL keyword_create(keyword, __location__, &
2691 name="DELTA_ZETA", &
2692 description="Controls the softness of function u(r)", &
2693 repeats=.false., &
2694 n_var=1, &
2695 type_of_var=real_t, &
2696 unit_str='bohr', &
2697 default_r_val=0.5_dp, &
2698 usage="DELTA_ZETA 0.5")
2699 CALL section_add_keyword(subsection, keyword)
2700 CALL keyword_release(keyword)
2701
2702 CALL keyword_create(keyword, __location__, &
2703 name="ALPHA_ZETA", &
2704 description="The scaling factor for R_SOLV", &
2705 repeats=.false., &
2706 n_var=1, &
2707 type_of_var=real_t, &
2708 default_r_val=2.0_dp, &
2709 usage="ALPHA_ZETA 2.0")
2710 CALL section_add_keyword(subsection, keyword)
2711 CALL keyword_release(keyword)
2712
2713 CALL keyword_create(keyword, __location__, &
2714 name="R_SOLV", &
2715 description="The solvent radius", &
2716 repeats=.false., &
2717 n_var=1, &
2718 type_of_var=real_t, &
2719 unit_str='bohr', &
2720 default_r_val=2.6_dp, &
2721 usage="R_SOLV 2.6")
2722 CALL section_add_keyword(subsection, keyword)
2723 CALL keyword_release(keyword)
2724
2725 CALL section_add_subsection(section, subsection)
2726 CALL section_release(subsection)
2727
2728 END SUBROUTINE create_sccs_section
2729
2730! **************************************************************************************************
2731!> \brief Create CP2K input section for the planar counter charge density
2732!> \param section ...
2733!> \author Ziwei Chai
2734!> \version 1.0
2735! **************************************************************************************************
2736 SUBROUTINE create_pcc_section(section)
2737
2738 TYPE(section_type), POINTER :: section
2739
2740 TYPE(keyword_type), POINTER :: keyword
2741
2742 cpassert(.NOT. ASSOCIATED(section))
2743
2744 CALL section_create(section, __location__, &
2745 name="PLANAR_COUNTER_CHARGE", &
2746 description="Define the parameters for the planar counter charge density", &
2747 citations=[chai2024a], &
2748 n_keywords=4, &
2749 n_subsections=0, &
2750 repeats=.false.)
2751
2752 NULLIFY (keyword)
2753
2754 CALL keyword_create(keyword, __location__, &
2755 name="_SECTION_PARAMETERS_", &
2756 description="Controls the activation of the planar counter charge section", &
2757 usage="&PLANAR_COUNTER_CHARGE ON", &
2758 default_l_val=.false., &
2759 lone_keyword_l_val=.true.)
2760 CALL section_add_keyword(section, keyword)
2761 CALL keyword_release(keyword)
2762
2763 CALL keyword_create(keyword, __location__, name="PARALLEL_PLANE", &
2764 enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2765 enum_i_vals=[3, 1, 2], &
2766 description="The coordinate plane that the surface is parallel to.", &
2767 enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2768 n_var=1, &
2769 default_i_val=3, &
2770 usage="PARALLEL_PLANE XY")
2771 CALL section_add_keyword(section, keyword)
2772 CALL keyword_release(keyword)
2773
2774 CALL keyword_create(keyword, __location__, &
2775 name="DIST_EDGE", &
2776 description="Controls the distance between the center of the Gaussian "// &
2777 "and the cell boundary", &
2778 usage="DIST_EDGE 1.0", &
2779 unit_str="angstrom", &
2780 type_of_var=real_t)
2781 CALL section_add_keyword(section, keyword)
2782 CALL keyword_release(keyword)
2783
2784 CALL keyword_create(keyword, __location__, &
2785 name="GAU_C", &
2786 description="Controls the spread of the Gaussian distribution", &
2787 usage="GAU_C 0.1", &
2788 unit_str="angstrom", &
2789 type_of_var=real_t)
2790 CALL section_add_keyword(section, keyword)
2791 CALL keyword_release(keyword)
2792
2793 END SUBROUTINE create_pcc_section
2794
2795! **************************************************************************************************
2796!> \brief Create CP2K input section for calculating and printing the planar averaged
2797!> electrostatic potential (Hartree potential) for symmetric slab systems
2798!> \param section ...
2799!> \author Ziwei Chai
2800!> \version 1.0
2801! **************************************************************************************************
2802 SUBROUTINE create_paep_section(section)
2803
2804 TYPE(section_type), POINTER :: section
2805
2806 TYPE(keyword_type), POINTER :: keyword
2807
2808 cpassert(.NOT. ASSOCIATED(section))
2809
2810 CALL section_create(section, __location__, &
2811 name="PLANAR_AVERAGED_V_HARTREE", &
2812 description="Define the parameters for calculating and printing the planar "// &
2813 "averaged electrostatic potential (Hartree potential) "// &
2814 "for symmetric slab systems", &
2815 n_keywords=2, &
2816 n_subsections=0, &
2817 repeats=.false.)
2818
2819 NULLIFY (keyword)
2820
2821 CALL keyword_create(keyword, __location__, &
2822 name="_SECTION_PARAMETERS_", &
2823 description="Controls the activation of the planar averaged electrostatic "// &
2824 "potential (Hartree potential) section", &
2825 usage="&PLANAR_AVERAGED_V_HARTREE ON", &
2826 default_l_val=.false., &
2827 lone_keyword_l_val=.true.)
2828 CALL section_add_keyword(section, keyword)
2829 CALL keyword_release(keyword)
2830
2831 CALL keyword_create(keyword, __location__, name="PARALLEL_PLANE", &
2832 enum_c_vals=s2a('XY', 'YZ', 'XZ'), &
2833 enum_i_vals=[3, 1, 2], &
2834 description="The coordinate plane that the surface is parallel to.", &
2835 enum_desc=s2a("Parallel to XY", "Parallel to YZ", "Parallel to XZ"), &
2836 n_var=1, &
2837 default_i_val=3, &
2838 usage="PARALLEL_PLANE XY")
2839 CALL section_add_keyword(section, keyword)
2840 CALL keyword_release(keyword)
2841
2842 END SUBROUTINE create_paep_section
2843
2844END 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::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::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
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)
creates a print_key section
Definition cp_output_handling.F:174
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:1222
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:985
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:906
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:991
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:921
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:652
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:985
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:906
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:658
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:906
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:995
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:906
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:915
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:944
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1216
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:921
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:936
input_constants::rtp_bse_kernel_ri_rs
integer, parameter, public rtp_bse_kernel_ri_rs
Definition input_constants.F:1015
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:991
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1216
input_constants::rtp_bse_kernel_ri_default
integer, parameter, public rtp_bse_kernel_ri_default
Definition input_constants.F:1015
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1216
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:1266
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:921
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:652
input_constants::sccs_saa_andreussi
integer, parameter, public sccs_saa_andreussi
Definition input_constants.F:1261
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:944
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:995
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:936
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:649
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:915
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1216
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:915
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:921
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:921
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:921
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:906
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:944
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1213
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:921
input_constants::rtp_bse_kernel_ri_ao
integer, parameter, public rtp_bse_kernel_ri_ao
Definition input_constants.F:1015
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:936
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:921
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1213
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:921
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:1008
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:936
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:915
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:649
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:906
input_constants::plus_u_tensorial
integer, parameter, public plus_u_tensorial
Definition input_constants.F:944
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1261
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:655
input_constants::rtp_bse_ham_gw
integer, parameter, public rtp_bse_ham_gw
Definition input_constants.F:1012
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1266
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:655
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:655
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:995
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:985
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1266
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:658
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:1008
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:649
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:985
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:906
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:991
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:1012
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1266
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:652
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:936
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1261
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:933
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:985
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:936
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:933
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:921
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:64
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:1114
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1284
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:122
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1399
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:15
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:52
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:249
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:185
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:53
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:189
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:1788
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