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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, avezac2005, bengtsson1999, blochl1995, brelaz1979, &
19 fattebert2002, guidon2010, iannuzzi2006, kunert2003, marek2025, merlot2014, perdew1981, &
20 vandevondele2005b, yin2017
21 USE cp_output_handling, ONLY: add_last_numeric,&
22 cp_print_key_section_create,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_spline_utils, ONLY: pw_interp,&
28 spline3_nopbc_interp,&
29 spline3_pbc_interp
30 USE cp_units, ONLY: cp_unit_to_cp2k
31 USE input_constants, ONLY: &
32 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
33 do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41 do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
42 do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
43 kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
44 numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, real_time_propagation, &
45 rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, &
46 rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
47 rtp_bse_ham_g0w0, rtp_bse_ham_ks, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
48 sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
49 sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
50 sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, &
51 use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, weight_type_mass, &
52 weight_type_unit
53 USE input_cp2k_almo, ONLY: create_almo_scf_section
54 USE input_cp2k_as, ONLY: create_active_space_section
55 USE input_cp2k_ec, ONLY: create_ec_section
56 USE input_cp2k_exstate, ONLY: create_exstate_section
57 USE input_cp2k_external, ONLY: create_ext_den_section,&
58 create_ext_pot_section,&
59 create_ext_vxc_section
60 USE input_cp2k_field, ONLY: create_efield_section,&
61 create_per_efield_section
62 USE input_cp2k_harris, ONLY: create_harris_section
63 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section,&
64 create_kpoints_section
65 USE input_cp2k_loc, ONLY: create_localize_section
66 USE input_cp2k_ls, ONLY: create_ls_scf_section
67 USE input_cp2k_poisson, ONLY: create_poisson_section
68 USE input_cp2k_print_dft, ONLY: create_print_dft_section
69 USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
70 USE input_cp2k_qs, ONLY: create_lrigpw_section,&
71 create_qs_section
72 USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
73 USE input_cp2k_scf, ONLY: create_scf_section
74 USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
75 USE input_cp2k_transport, ONLY: create_transport_section
76 USE input_cp2k_xas, ONLY: create_xas_section,&
77 create_xas_tdp_section
78 USE input_cp2k_xc, ONLY: create_xc_section
79 USE input_keyword_types, ONLY: keyword_create,&
80 keyword_release,&
81 keyword_type
82 USE input_section_types, ONLY: section_add_keyword,&
83 section_add_subsection,&
84 section_create,&
85 section_release,&
86 section_type
87 USE input_val_types, ONLY: char_t,&
88 integer_t,&
89 lchar_t,&
90 logical_t,&
91 real_t
92 USE kinds, ONLY: dp
93 USE physcon, ONLY: evolt,&
94 femtoseconds
95 USE pw_spline_utils, ONLY: no_precond,&
96 precond_spl3_1,&
97 precond_spl3_2,&
98 precond_spl3_3,&
99 precond_spl3_aint,&
100 precond_spl3_aint2
101 USE string_utilities, ONLY: s2a
102#include "./base/base_uses.f90"
103
104 IMPLICIT NONE
105 PRIVATE
106
107 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
108
109 PUBLIC :: create_dft_section
110 PUBLIC :: create_bsse_section
111 PUBLIC :: create_interp_section
112 PUBLIC :: create_mgrid_section
113
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 "The potential selected for each kind is set with KIND%POTENTIAL.", &
146 usage="POTENTIAL_FILE_NAME <FILENAME>", &
147 default_lc_val="POTENTIAL")
148 CALL section_add_keyword(section, keyword)
149 CALL keyword_release(keyword)
150
151 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
152 variants=["RESTART_FILE_NAME"], &
153 description="Name of the wavefunction restart file, may include a path."// &
154 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
155 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
156 type_of_var=lchar_t)
157 CALL section_add_keyword(section, keyword)
158 CALL keyword_release(keyword)
159
160 CALL keyword_create(keyword, __location__, &
161 name="UKS", &
162 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
163 "LSD", &
164 "SPIN_POLARIZED"), &
165 description="Requests a spin-polarized calculation using alpha "// &
166 "and beta orbitals, i.e. no spin restriction is applied", &
167 usage="LSD", &
168 default_l_val=.false., &
169 lone_keyword_l_val=.true.)
170 CALL section_add_keyword(section, keyword)
171 CALL keyword_release(keyword)
172 CALL keyword_create(keyword, __location__, &
173 name="ROKS", &
174 variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
175 description="Requests a restricted open Kohn-Sham calculation", &
176 usage="ROKS", &
177 default_l_val=.false., &
178 lone_keyword_l_val=.true.)
179 CALL section_add_keyword(section, keyword)
180 CALL keyword_release(keyword)
181 CALL keyword_create(keyword, __location__, &
182 name="MULTIPLICITY", &
183 variants=["MULTIP"], &
184 description="Two times the total spin plus one. "// &
185 "Specify 3 for a triplet, 4 for a quartet, "// &
186 "and so on. Default is 1 (singlet) for an "// &
187 "even number and 2 (doublet) for an odd number "// &
188 "of electrons.", &
189 usage="MULTIPLICITY 3", &
190 default_i_val=0) ! this default value is just a flag to get the above
191 CALL section_add_keyword(section, keyword)
192 CALL keyword_release(keyword)
193 CALL keyword_create(keyword, __location__, name="CHARGE", &
194 description="The total charge of the system", &
195 usage="CHARGE -1", &
196 default_i_val=0)
197 CALL section_add_keyword(section, keyword)
198 CALL keyword_release(keyword)
199
200 CALL keyword_create(keyword, __location__, &
201 name="PLUS_U_METHOD", &
202 description="Method employed for the calculation of the DFT+U contribution", &
203 repeats=.false., &
204 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
205 enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges], &
206 enum_desc=s2a("Method based on Lowdin population analysis "// &
207 "(computationally expensive, since the diagonalization of the "// &
208 "overlap matrix is required, but possibly more robust than Mulliken)", &
209 "Method based on Mulliken population analysis using the net AO and "// &
210 "overlap populations (computationally cheap method)", &
211 "Method based on Mulliken gross orbital populations (GOP)"), &
212 n_var=1, &
213 default_i_val=plus_u_mulliken, &
214 usage="PLUS_U_METHOD Lowdin")
215 CALL section_add_keyword(section, keyword)
216 CALL keyword_release(keyword)
217
218 CALL keyword_create(keyword, __location__, &
219 name="RELAX_MULTIPLICITY", &
220 variants=["RELAX_MULTIP"], &
221 description="Tolerance in Hartrees. Do not enforce the occupation "// &
222 "of alpha and beta MOs due to the initially "// &
223 "defined multiplicity, but rather follow the Aufbau principle. "// &
224 "A value greater than zero activates this option. "// &
225 "If alpha/beta MOs differ in energy less than this tolerance, "// &
226 "then alpha-MO occupation is preferred even if it is higher "// &
227 "in energy (within the tolerance). "// &
228 "Such spin-symmetry broken (spin-polarized) occupation is used "// &
229 "as SCF input, which (is assumed to) bias the SCF "// &
230 "towards a spin-polarized solution. "// &
231 "Thus, larger tolerance increases chances of ending up "// &
232 "with spin-polarization. "// &
233 "This option is only valid for unrestricted (i.e. spin polarised) "// &
234 "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
235 "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
236 "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
237 "and may raise errors when used with OT. "// &
238 "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
239 usage="RELAX_MULTIPLICITY 0.00001", &
240 repeats=.false., &
241 default_r_val=0.0_dp)
242 CALL section_add_keyword(section, keyword)
243 CALL keyword_release(keyword)
244
245 CALL keyword_create(keyword, __location__, name="SUBCELLS", &
246 description="Read the grid size for subcell generation in the construction of "// &
247 "neighbor lists.", usage="SUBCELLS 1.5", &
248 n_var=1, default_r_val=2.0_dp)
249 CALL section_add_keyword(section, keyword)
250 CALL keyword_release(keyword)
251
252 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
253 description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
254 "Options={small,medium,large,huge}", &
255 usage="AUTO_BASIS {basis_type} {basis_size}", &
256 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["X", "X"])
257 CALL section_add_keyword(section, keyword)
258 CALL keyword_release(keyword)
259
260 CALL keyword_create(keyword, __location__, &
261 name="SURFACE_DIPOLE_CORRECTION", &
262 variants=s2a("SURFACE_DIPOLE", &
263 "SURF_DIP"), &
264 description="For slab calculations with asymmetric geometries, activate the correction of "// &
265 "the electrostatic potential with "// &
266 "by compensating for the surface dipole. Implemented only for slabs with normal "// &
267 "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
268 usage="SURF_DIP", &
269 default_l_val=.false., &
270 lone_keyword_l_val=.true., &
271 citations=[bengtsson1999])
272 CALL section_add_keyword(section, keyword)
273 CALL keyword_release(keyword)
274
275 CALL keyword_create(keyword, __location__, &
276 name="SURF_DIP_DIR", &
277 description="Cartesian axis parallel to surface normal.", &
278 enum_c_vals=s2a("X", "Y", "Z"), &
279 enum_i_vals=[1, 2, 3], &
280 enum_desc=s2a("Along x", "Along y", "Along z"), &
281 n_var=1, &
282 default_i_val=3, &
283 usage="SURF_DIP_DIR Z")
284 CALL section_add_keyword(section, keyword)
285 CALL keyword_release(keyword)
286
287 CALL keyword_create(keyword, __location__, &
288 name="SURF_DIP_POS", &
289 description="This keyword assigns an user defined position in Angstroms "// &
290 "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
291 "The default value is -1.0_dp which appplies the correction at a position "// &
292 "that has minimum electron density on the grid.", &
293 usage="SURF_DIP_POS -1.0_dp", &
294 default_r_val=-1.0_dp)
295 CALL section_add_keyword(section, keyword)
296 CALL keyword_release(keyword)
297
298 CALL keyword_create(keyword, __location__, &
299 name="SURF_DIP_SWITCH", &
300 description="WARNING: Experimental feature under development that will help the "// &
301 "user to switch parameters to facilitate SCF convergence. In its current form the "// &
302 "surface dipole correction is switched off if the calculation does not converge in "// &
303 "(0.5*MAX_SCF + 1) outer_scf steps. "// &
304 "The default value is .FALSE.", &
305 usage="SURF_DIP_SWITCH .TRUE.", &
306 default_l_val=.false., &
307 lone_keyword_l_val=.true.)
308 CALL section_add_keyword(section, keyword)
309 CALL keyword_release(keyword)
310
311 CALL keyword_create(keyword, __location__, &
312 name="CORE_CORR_DIP", &
313 description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
314 "correction is switched on, presence of this keyword will adjust electron "// &
315 "density via MO occupation to reflect the total CORE_CORRECTION. "// &
316 "The default value is .FALSE.", &
317 usage="CORE_CORR_DIP .TRUE.", &
318 default_l_val=.false., &
319 lone_keyword_l_val=.true.)
320 CALL section_add_keyword(section, keyword)
321 CALL keyword_release(keyword)
322
323 CALL keyword_create(keyword, __location__, &
324 name="SORT_BASIS", &
325 description="Sorts basis functions according to a selected criterion. "// &
326 "Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.", &
327 enum_c_vals=s2a("DEFAULT", "EXP"), &
328 enum_i_vals=[basis_sort_default, basis_sort_zet], &
329 enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
330 default_i_val=basis_sort_default, &
331 usage="SORT_BASIS EXP")
332 CALL section_add_keyword(section, keyword)
333 CALL keyword_release(keyword)
334
335 NULLIFY (subsection)
336 CALL create_scf_section(subsection)
337 CALL section_add_subsection(section, subsection)
338 CALL section_release(subsection)
339
340 CALL create_ls_scf_section(subsection)
341 CALL section_add_subsection(section, subsection)
342 CALL section_release(subsection)
343
344 CALL create_almo_scf_section(subsection)
345 CALL section_add_subsection(section, subsection)
346 CALL section_release(subsection)
347
348 CALL create_kg_section(subsection)
349 CALL section_add_subsection(section, subsection)
350 CALL section_release(subsection)
351
352 CALL create_harris_section(subsection)
353 CALL section_add_subsection(section, subsection)
354 CALL section_release(subsection)
355
356 CALL create_ec_section(subsection)
357 CALL section_add_subsection(section, subsection)
358 CALL section_release(subsection)
359
360 CALL create_exstate_section(subsection)
361 CALL section_add_subsection(section, subsection)
362 CALL section_release(subsection)
363
364 CALL create_admm_section(subsection)
365 CALL section_add_subsection(section, subsection)
366 CALL section_release(subsection)
367
368 CALL create_qs_section(subsection)
369 CALL section_add_subsection(section, subsection)
370 CALL section_release(subsection)
371
372 CALL create_mgrid_section(subsection, create_subsections=.true.)
373 CALL section_add_subsection(section, subsection)
374 CALL section_release(subsection)
375
376 CALL create_xc_section(subsection)
377 CALL section_add_subsection(section, subsection)
378 CALL section_release(subsection)
379
380 CALL create_relativistic_section(subsection)
381 CALL section_add_subsection(section, subsection)
382 CALL section_release(subsection)
383
384 CALL create_sic_section(subsection)
385 CALL section_add_subsection(section, subsection)
386 CALL section_release(subsection)
387
388 CALL create_low_spin_roks_section(subsection)
389 CALL section_add_subsection(section, subsection)
390 CALL section_release(subsection)
391
392 CALL create_efield_section(subsection)
393 CALL section_add_subsection(section, subsection)
394 CALL section_release(subsection)
395
396 CALL create_per_efield_section(subsection)
397 CALL section_add_subsection(section, subsection)
398 CALL section_release(subsection)
399
400 CALL create_ext_pot_section(subsection)
401 CALL section_add_subsection(section, subsection)
402 CALL section_release(subsection)
403
404 CALL create_transport_section(subsection)
405 CALL section_add_subsection(section, subsection)
406 CALL section_release(subsection)
407
408 ! ZMP sections to include the external density or v_xc potential
409 CALL create_ext_den_section(subsection)
410 CALL section_add_subsection(section, subsection)
411 CALL section_release(subsection)
412
413 CALL create_ext_vxc_section(subsection)
414 CALL section_add_subsection(section, subsection)
415 CALL section_release(subsection)
416
417 CALL create_poisson_section(subsection)
418 CALL section_add_subsection(section, subsection)
419 CALL section_release(subsection)
420
421 CALL create_kpoints_section(subsection)
422 CALL section_add_subsection(section, subsection)
423 CALL section_release(subsection)
424
425 CALL create_kpoint_set_section(subsection)
426 CALL section_add_subsection(section, subsection)
427 CALL section_release(subsection)
428
429 CALL create_implicit_solv_section(subsection)
430 CALL section_add_subsection(section, subsection)
431 CALL section_release(subsection)
432
433 CALL create_density_fitting_section(subsection)
434 CALL section_add_subsection(section, subsection)
435 CALL section_release(subsection)
436
437 CALL create_xas_section(subsection)
438 CALL section_add_subsection(section, subsection)
439 CALL section_release(subsection)
440
441 CALL create_xas_tdp_section(subsection)
442 CALL section_add_subsection(section, subsection)
443 CALL section_release(subsection)
444
445 CALL create_localize_section(subsection)
446 CALL section_add_subsection(section, subsection)
447 CALL section_release(subsection)
448
449 CALL create_rtp_section(subsection)
450 CALL section_add_subsection(section, subsection)
451 CALL section_release(subsection)
452
453 CALL create_print_dft_section(subsection)
454 CALL section_add_subsection(section, subsection)
455 CALL section_release(subsection)
456
457 CALL create_sccs_section(subsection)
458 CALL section_add_subsection(section, subsection)
459 CALL section_release(subsection)
460
461 CALL create_active_space_section(subsection)
462 CALL section_add_subsection(section, subsection)
463 CALL section_release(subsection)
464
465 CALL create_dft_smeagol_section(subsection)
466 CALL section_add_subsection(section, subsection)
467 CALL section_release(subsection)
468
469 CALL create_hairy_probes_section(subsection)
470 CALL section_add_subsection(section, subsection)
471 CALL section_release(subsection)
472
473 END SUBROUTINE create_dft_section
474
475! **************************************************************************************************
476!> \brief Hairy Probe DFT Model
477!> \param section ...
478!> \author Margherita Buraschi
479! **************************************************************************************************
480
481 SUBROUTINE create_hairy_probes_section(section)
482 TYPE(section_type), POINTER :: section
483
484 TYPE(keyword_type), POINTER :: keyword
485
486 NULLIFY (keyword)
487 cpassert(.NOT. ASSOCIATED(section))
488 CALL section_create(section, __location__, &
489 name="HAIRY_PROBES", &
490 description="Sets up a Hairy Probe calculation. ", &
491 n_keywords=0, n_subsections=0, repeats=.true.)
492
493 CALL keyword_create(keyword, __location__, &
494 name="_SECTION_PARAMETERS_", &
495 description="Controls the activation of hairy probe", &
496 usage="&HAIRY_PROBES ON", &
497 default_l_val=.false., &
498 lone_keyword_l_val=.true.)
499 CALL section_add_keyword(section, keyword)
500 CALL keyword_release(keyword)
501
502 CALL keyword_create(keyword, __location__, name="ATOM_IDS", &
503 description="Indexes of the atoms to which the probes are attached.", &
504 usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
505 type_of_var=integer_t, n_var=-1)
506 CALL section_add_keyword(section, keyword)
507 CALL keyword_release(keyword)
508
509 CALL keyword_create(keyword, __location__, name="T", &
510 description="Electronic temperature [K]", &
511 usage="T <REAL>", &
512 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
513 unit_str="K")
514 CALL section_add_keyword(section, keyword)
515 CALL keyword_release(keyword)
516
517 CALL keyword_create(keyword, __location__, name="MU", &
518 description="Chemical potential of the electrons in the probes [eV] ", &
519 usage="MU <REAL>", &
520 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
521 unit_str="eV")
522 CALL section_add_keyword(section, keyword)
523 CALL keyword_release(keyword)
524
525 CALL keyword_create(keyword, __location__, name="ALPHA", &
526 description="Parameter for solution probes ", &
527 usage="ALPHA <REAL>", &
528 default_r_val=1.0_dp)
529 CALL section_add_keyword(section, keyword)
530 CALL keyword_release(keyword)
531
532 CALL keyword_create(keyword, __location__, name="EPS_HP", &
533 description=" Tolerance for accuracy checks on occupation numbers "// &
534 "calculated using hair-probes. ", &
535 usage="EPS_HP <REAL>", &
536 default_r_val=1.0e-5_dp)
537 CALL section_add_keyword(section, keyword)
538 CALL keyword_release(keyword)
539 END SUBROUTINE create_hairy_probes_section
540!####################################################################################
541
542! **************************************************************************************************
543!> \brief Implicit Solvation Model
544!> \param section ...
545!> \author tlaino
546! **************************************************************************************************
547 SUBROUTINE create_implicit_solv_section(section)
548 TYPE(section_type), POINTER :: section
549
550 TYPE(keyword_type), POINTER :: keyword
551 TYPE(section_type), POINTER :: print_key, subsection
552
553 NULLIFY (keyword, subsection, print_key)
554 cpassert(.NOT. ASSOCIATED(section))
555 CALL section_create(section, __location__, name="SCRF", &
556 description="Adds an implicit solvation model to the DFT calculation."// &
557 " Know also as Self Consistent Reaction Field.", &
558 n_keywords=0, n_subsections=0, repeats=.false.)
559
560 CALL keyword_create(keyword, __location__, name="EPS_OUT", &
561 description="Value of the dielectric constant outside the sphere", &
562 usage="EPS_OUT <REAL>", &
563 default_r_val=1.0_dp)
564 CALL section_add_keyword(section, keyword)
565 CALL keyword_release(keyword)
566
567 CALL keyword_create(keyword, __location__, name="LMAX", &
568 description="Maximum value of L used in the multipole expansion", &
569 usage="LMAX <INTEGER>", &
570 default_i_val=3)
571 CALL section_add_keyword(section, keyword)
572 CALL keyword_release(keyword)
573
574 CALL create_sphere_section(subsection)
575 CALL section_add_subsection(section, subsection)
576 CALL section_release(subsection)
577
578 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
579 description="Controls the printing basic info about the method", &
580 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
581 CALL section_add_subsection(section, print_key)
582 CALL section_release(print_key)
583
584 END SUBROUTINE create_implicit_solv_section
585
586! **************************************************************************************************
587!> \brief Create Sphere cavity
588!> \param section ...
589!> \author tlaino
590! **************************************************************************************************
591 SUBROUTINE create_sphere_section(section)
592 TYPE(section_type), POINTER :: section
593
594 TYPE(keyword_type), POINTER :: keyword
595 TYPE(section_type), POINTER :: subsection
596
597 NULLIFY (keyword, subsection)
598 cpassert(.NOT. ASSOCIATED(section))
599 CALL section_create(section, __location__, name="SPHERE", &
600 description="Treats the implicit solvent environment like a sphere", &
601 n_keywords=0, n_subsections=0, repeats=.false.)
602
603 CALL keyword_create(keyword, __location__, name="RADIUS", &
604 description="Value of the spherical cavity in the dielectric medium", &
605 usage="RADIUS <REAL>", &
606 unit_str="angstrom", &
607 type_of_var=real_t)
608 CALL section_add_keyword(section, keyword)
609 CALL keyword_release(keyword)
610
611 CALL create_center_section(subsection)
612 CALL section_add_subsection(section, subsection)
613 CALL section_release(subsection)
614
615 END SUBROUTINE create_sphere_section
616
617! **************************************************************************************************
618!> \brief ...
619!> \param section ...
620!> \author tlaino
621! **************************************************************************************************
622 SUBROUTINE create_center_section(section)
623 TYPE(section_type), POINTER :: section
624
625 TYPE(keyword_type), POINTER :: keyword
626
627 NULLIFY (keyword)
628 cpassert(.NOT. ASSOCIATED(section))
629 CALL section_create(section, __location__, name="CENTER", &
630 description="Defines the center of the sphere.", &
631 n_keywords=0, n_subsections=0, repeats=.false.)
632 CALL keyword_create(keyword, __location__, name="XYZ", &
633 description="Coordinates of the center of the sphere", &
634 usage="XYZ <REAL> <REAL> <REAL>", &
635 unit_str="angstrom", &
636 type_of_var=real_t, n_var=3)
637 CALL section_add_keyword(section, keyword)
638 CALL keyword_release(keyword)
639
640 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
641 description="Defines a list of atoms to define the center of the sphere", &
642 usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
643 type_of_var=integer_t, n_var=-1)
644 CALL section_add_keyword(section, keyword)
645 CALL keyword_release(keyword)
646
647 CALL keyword_create(keyword, __location__, name="WEIGHT_TYPE", &
648 description="Defines the weight used to define the center of the sphere"// &
649 " (if ATOM_LIST is provided)", &
650 usage="WEIGHT_TYPE (UNIT|MASS)", &
651 enum_c_vals=["UNIT", "MASS"], &
652 enum_i_vals=[weight_type_unit, weight_type_mass], &
653 default_i_val=weight_type_unit)
654 CALL section_add_keyword(section, keyword)
655 CALL keyword_release(keyword)
656
657 CALL keyword_create(keyword, __location__, name="FIXED", &
658 description="Specify if the center of the sphere should be fixed or"// &
659 " allowed to move", &
660 usage="FIXED <LOGICAL>", &
661 default_l_val=.true.)
662 CALL section_add_keyword(section, keyword)
663 CALL keyword_release(keyword)
664
665 END SUBROUTINE create_center_section
666
667! **************************************************************************************************
668!> \brief ...
669!> \param section ...
670! **************************************************************************************************
671 SUBROUTINE create_admm_section(section)
672 TYPE(section_type), POINTER :: section
673
674 TYPE(keyword_type), POINTER :: keyword
675
676 NULLIFY (keyword)
677 cpassert(.NOT. ASSOCIATED(section))
678 CALL section_create(section, __location__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
679 description="Controls the auxiliary density matrix method (ADMM), which evaluates "// &
680 "Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction.", &
681 n_keywords=1, n_subsections=1, repeats=.false., &
682 citations=[guidon2010])
683
684 CALL keyword_create( &
685 keyword, __location__, &
686 name="ADMM_TYPE", &
687 description="Named ADMM variant from the literature. This shortcut sets METHOD, "// &
688 "ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.", &
689 enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
690 enum_desc=s2a("No short name is used, use specific definitions (default)", &
691 "ADMM1 method from Guidon2010", &
692 "ADMM2 method from Guidon2010", &
693 "ADMMS method from Merlot2014", &
694 "ADMMP method from Merlot2014", &
695 "ADMMQ method from Merlot2014"), &
696 enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
697 default_i_val=no_admm_type, &
698 citations=[guidon2010, merlot2014])
699 CALL section_add_keyword(section, keyword)
700 CALL keyword_release(keyword)
701
702 CALL keyword_create( &
703 keyword, __location__, &
704 name="ADMM_PURIFICATION_METHOD", &
705 description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
706 enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
707 enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
708 do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
709 do_admm_purify_mcweeny, do_admm_purify_none_dm], &
710 enum_desc=s2a("Do not apply any purification", &
711 "Perform purification via general Cauchy representation", &
712 "Perform purification via Cauchy representation in occupied subspace", &
713 "Calculate MO derivatives via Cauchy representation by diagonalization", &
714 "Calculate MO derivatives via Cauchy representation by inversion", &
715 "Perform original McWeeny purification via matrix multiplications", &
716 "Do not apply any purification, works directly with density matrix"), &
717 default_i_val=do_admm_purify_mo_diag)
718 CALL section_add_keyword(section, keyword)
719 CALL keyword_release(keyword)
720
721 CALL keyword_create( &
722 keyword, __location__, &
723 name="METHOD", &
724 description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
725 enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
726 "CHARGE_CONSTRAINED_PROJECTION"), &
727 enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
728 do_admm_charge_constrained_projection], &
729 enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
730 "Construct auxiliary density from a blocked Fock matrix,"// &
731 " but use the original matrix for purification.", &
732 "Construct auxiliary density from a blocked Fock matrix.", &
733 "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
734 default_i_val=do_admm_basis_projection)
735 CALL section_add_keyword(section, keyword)
736 CALL keyword_release(keyword)
737
738 CALL keyword_create( &
739 keyword, __location__, &
740 name="EXCH_SCALING_MODEL", &
741 description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
742 enum_c_vals=s2a("NONE", "MERLOT"), &
743 enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
744 enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
745 "Exchange scaling according to Merlot (2014)"), &
746 default_i_val=do_admm_exch_scaling_none)
747 CALL section_add_keyword(section, keyword)
748 CALL keyword_release(keyword)
749
750 CALL keyword_create( &
751 keyword, __location__, &
752 name="EXCH_CORRECTION_FUNC", &
753 description="Exchange functional used for the ADMM correction. It should be chosen consistently "// &
754 "with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.", &
755 enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
756 "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
757 enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
758 do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
759 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
760 do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
761 do_admm_aux_exch_func_sx_libxc], &
762 enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
763 "Use PBEX functional for exchange correction.", &
764 "No correction: X(D)-x(d)-> 0.", &
765 "Use OPTX functional for exchange correction.", &
766 "Use Becke88X functional for exchange correction.", &
767 "Use PBEX functional (LibXC implementation) for exchange correction.", &
768 "Use Becke88X functional (LibXC implementation) for exchange correction.", &
769 "Use OPTX functional (LibXC implementation) for exchange correction.", &
770 "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
771 "Use Slater X functional (LibXC where possible) for exchange correction."), &
772 default_i_val=do_admm_aux_exch_func_default)
773 CALL section_add_keyword(section, keyword)
774 CALL keyword_release(keyword)
775
776 CALL keyword_create(keyword, __location__, name="optx_a1", &
777 description="OPTX a1 coefficient", &
778 default_r_val=1.05151_dp)
779 CALL section_add_keyword(section, keyword)
780 CALL keyword_release(keyword)
781 CALL keyword_create(keyword, __location__, name="optx_a2", &
782 description="OPTX a2 coefficient", &
783 default_r_val=1.43169_dp)
784 CALL section_add_keyword(section, keyword)
785 CALL keyword_release(keyword)
786 CALL keyword_create(keyword, __location__, name="optx_gamma", &
787 description="OPTX gamma coefficient", &
788 default_r_val=0.006_dp)
789 CALL section_add_keyword(section, keyword)
790 CALL keyword_release(keyword)
791
792 CALL keyword_create(keyword, __location__, name="BLOCK_LIST", &
793 description="Specifies a list of atoms.", &
794 usage="BLOCK_LIST {integer} {integer} .. {integer}", &
795 n_var=-1, type_of_var=integer_t, repeats=.true.)
796 CALL section_add_keyword(section, keyword)
797 CALL keyword_release(keyword)
798
799 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
800 description="Define accuracy of DBCSR operations", &
801 usage="EPS_FILTER", default_r_val=0.0_dp)
802 CALL section_add_keyword(section, keyword)
803 CALL keyword_release(keyword)
804
805 END SUBROUTINE create_admm_section
806
807! **************************************************************************************************
808!> \brief ...
809!> \param section ...
810! **************************************************************************************************
811 SUBROUTINE create_density_fitting_section(section)
812 TYPE(section_type), POINTER :: section
813
814 TYPE(keyword_type), POINTER :: keyword
815 TYPE(section_type), POINTER :: print_key
816
817 NULLIFY (keyword, print_key)
818 cpassert(.NOT. ASSOCIATED(section))
819 CALL section_create(section, __location__, name="DENSITY_FITTING", &
820 description="Setup parameters for density fitting (Bloechl charges or density derived "// &
821 "atomic point charges (DDAPC) charges)", &
822 n_keywords=7, n_subsections=0, repeats=.false., &
823 citations=[blochl1995])
824
825 CALL keyword_create(keyword, __location__, name="NUM_GAUSS", &
826 description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
827 usage="NUM_GAUSS {integer}", &
828 n_var=1, type_of_var=integer_t, default_i_val=3)
829 CALL section_add_keyword(section, keyword)
830 CALL keyword_release(keyword)
831
832 CALL keyword_create(keyword, __location__, name="PFACTOR", &
833 description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
834 usage="PFACTOR {real}", &
835 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
836 CALL section_add_keyword(section, keyword)
837 CALL keyword_release(keyword)
838
839 CALL keyword_create(keyword, __location__, name="MIN_RADIUS", &
840 description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
841 " obtained with the progression factor.", &
842 usage="MIN_RADIUS {real}", &
843 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
844 CALL section_add_keyword(section, keyword)
845 CALL keyword_release(keyword)
846
847 CALL keyword_create(keyword, __location__, name="RADII", &
848 description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
849 " of this keyword disables all other keywords of this section.", &
850 usage="RADII {real} {real} .. {real}", &
851 unit_str="angstrom", n_var=-1, type_of_var=real_t)
852 CALL section_add_keyword(section, keyword)
853 CALL keyword_release(keyword)
854
855 CALL keyword_create(keyword, __location__, name="GCUT", &
856 description="Cutoff for charge fit in G-space.", &
857 usage="GCUT {real}", &
858 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
859 CALL section_add_keyword(section, keyword)
860 CALL keyword_release(keyword)
861
862 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
863 description="Controls the printing of basic information during the run", &
864 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
865
866 CALL keyword_create(keyword, __location__, name="CONDITION_NUMBER", &
867 description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
868 usage="CONDITION_NUMBER <LOGICAL>", &
869 default_l_val=.false., lone_keyword_l_val=.true.)
870 CALL section_add_keyword(print_key, keyword)
871 CALL keyword_release(keyword)
872
873 CALL section_add_subsection(section, print_key)
874 CALL section_release(print_key)
875
876 END SUBROUTINE create_density_fitting_section
877
878! **************************************************************************************************
879!> \brief creates the input section for the relativistic part
880!> \param section the section to create
881!> \author jens
882! **************************************************************************************************
883 SUBROUTINE create_relativistic_section(section)
884 TYPE(section_type), POINTER :: section
885
886 TYPE(keyword_type), POINTER :: keyword
887
888 cpassert(.NOT. ASSOCIATED(section))
889 CALL section_create(section, __location__, name="relativistic", &
890 description="parameters needed and setup for relativistic calculations", &
891 n_keywords=5, n_subsections=0, repeats=.false.)
892
893 NULLIFY (keyword)
894
895 CALL keyword_create(keyword, __location__, name="method", &
896 description="type of relativistic correction used", &
897 usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
898 enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
899 enum_i_vals=[rel_none, rel_dkh, rel_zora], &
900 enum_desc=s2a("Use no relativistic correction", &
901 "Use Douglas-Kroll-Hess method", &
902 "Use ZORA method"))
903 CALL section_add_keyword(section, keyword)
904 CALL keyword_release(keyword)
905
906 CALL keyword_create(keyword, __location__, name="DKH_order", &
907 description="The order of the DKH transformation ", &
908 usage="DKH_order 2", default_i_val=2)
909 CALL section_add_keyword(section, keyword)
910 CALL keyword_release(keyword)
911
912 CALL keyword_create(keyword, __location__, name="ZORA_type", &
913 description="Type of ZORA method to be used", &
914 usage="ZORA_type scMP", default_i_val=rel_zora_full, &
915 enum_c_vals=s2a("FULL", "MP", "scMP"), &
916 enum_desc=s2a("Full ZORA method (not implemented)", &
917 "ZORA with atomic model potential", &
918 "Scaled ZORA with atomic model potential"), &
919 enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
920 CALL section_add_keyword(section, keyword)
921 CALL keyword_release(keyword)
922
923 CALL keyword_create(keyword, __location__, name="transformation", &
924 description="Type of DKH transformation", &
925 usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
926 enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
927 enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
928 enum_desc=s2a("Use full matrix transformation", &
929 "Use transformation blocked by molecule", &
930 "Use atomic blocks"))
931 CALL section_add_keyword(section, keyword)
932 CALL keyword_release(keyword)
933
934 CALL keyword_create(keyword, __location__, name="z_cutoff", &
935 description="The minimal atomic number considered for atom transformation", &
936 usage="z_cutoff 50", default_i_val=1)
937 CALL section_add_keyword(section, keyword)
938 CALL keyword_release(keyword)
939
940 CALL keyword_create(keyword, __location__, name="potential", &
941 description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
942 usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
943 enum_c_vals=s2a("FULL", "ERFC"), &
944 enum_i_vals=[rel_pot_full, rel_pot_erfc])
945 CALL section_add_keyword(section, keyword)
946 CALL keyword_release(keyword)
947
948 END SUBROUTINE create_relativistic_section
949
950! **************************************************************************************************
951!> \brief creates the KG section
952!> \param section ...
953!> \author Martin Haeufel [2012.07]
954! **************************************************************************************************
955 SUBROUTINE create_kg_section(section)
956 TYPE(section_type), POINTER :: section
957
958 TYPE(keyword_type), POINTER :: keyword
959 TYPE(section_type), POINTER :: print_key, subsection
960
961 cpassert(.NOT. ASSOCIATED(section))
962 CALL section_create(section, __location__, name="KG_METHOD", &
963 description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
964 " into molecular subunits", &
965 n_keywords=0, n_subsections=1, repeats=.false., &
966 citations=[iannuzzi2006, brelaz1979, andermatt2016])
967
968 NULLIFY (keyword, subsection, print_key)
969
970 ! add a XC section
971 CALL create_xc_section(subsection)
972 CALL section_add_subsection(section, subsection)
973 CALL section_release(subsection)
974
975 ! add LRI section
976 CALL create_lrigpw_section(subsection)
977 CALL section_add_subsection(section, subsection)
978 CALL section_release(subsection)
979
980 CALL keyword_create(keyword, __location__, name="COLORING_METHOD", &
981 description="Which algorithm to use for coloring.", &
982 usage="COLORING_METHOD GREEDY", &
983 default_i_val=kg_color_dsatur, &
984 enum_c_vals=s2a("DSATUR", "GREEDY"), &
985 enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
986 "Greedy, fast coloring, less accurate"), &
987 enum_i_vals=[kg_color_dsatur, kg_color_greedy])
988 CALL section_add_keyword(section, keyword)
989 CALL keyword_release(keyword)
990
991 CALL keyword_create(keyword, __location__, name="TNADD_METHOD", &
992 description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
993 usage="TNADD_METHOD ATOMIC", &
994 default_i_val=kg_tnadd_embed, &
995 enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
996 enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
997 "Use full embedding potential with RI density fitting", &
998 "Use sum of atomic model potentials", &
999 "Do not use kinetic energy embedding"), &
1000 enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
1001 CALL section_add_keyword(section, keyword)
1002 CALL keyword_release(keyword)
1003
1004 CALL keyword_create(keyword, __location__, name="INTEGRATION_GRID", &
1005 description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1006 usage="INTEGRATION_GRID MEDIUM", &
1007 default_c_val="MEDIUM")
1008 CALL section_add_keyword(section, keyword)
1009 CALL keyword_release(keyword)
1010
1011 CALL section_create(subsection, __location__, name="PRINT", &
1012 description="Print section", &
1013 n_keywords=0, n_subsections=1, repeats=.false.)
1014
1015 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
1016 description="Controls the printing of the neighbor lists.", &
1017 print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1018
1019 CALL keyword_create(keyword, __location__, &
1020 name="SAB_ORB_FULL", &
1021 description="Activates the printing of the full orbital "// &
1022 "orbital neighbor lists.", &
1023 default_l_val=.false., &
1024 lone_keyword_l_val=.true.)
1025 CALL section_add_keyword(print_key, keyword)
1026 CALL keyword_release(keyword)
1027
1028 CALL keyword_create(keyword, __location__, &
1029 name="SAB_ORB_MOLECULAR", &
1030 description="Activates the printing of the orbital "// &
1031 "orbital neighbor lists for molecular subsets.", &
1032 default_l_val=.false., &
1033 lone_keyword_l_val=.true.)
1034 CALL section_add_keyword(print_key, keyword)
1035 CALL keyword_release(keyword)
1036
1037 CALL keyword_create(keyword, __location__, &
1038 name="SAC_KIN", &
1039 description="Activates the printing of the orbital "// &
1040 "atomic potential neighbor list.", &
1041 default_l_val=.false., &
1042 lone_keyword_l_val=.true.)
1043 CALL section_add_keyword(print_key, keyword)
1044 CALL keyword_release(keyword)
1045
1046 CALL section_add_subsection(subsection, print_key)
1047 CALL section_release(print_key)
1048
1049 CALL section_add_subsection(section, subsection)
1050 CALL section_release(subsection)
1051
1052 END SUBROUTINE create_kg_section
1053
1054! **************************************************************************************************
1055!> \brief Create the BSSE section for counterpoise correction
1056!> \param section the section to create
1057!> \author teo
1058! **************************************************************************************************
1059 SUBROUTINE create_bsse_section(section)
1060 TYPE(section_type), POINTER :: section
1061
1062 TYPE(keyword_type), POINTER :: keyword
1063 TYPE(section_type), POINTER :: subsection
1064
1065 cpassert(.NOT. ASSOCIATED(section))
1066 CALL section_create(section, __location__, name="BSSE", &
1067 description="This section is used to set up the BSSE calculation. "// &
1068 "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1069 "with the GHOST keyword specified, in addition to the other required fields.", &
1070 n_keywords=3, n_subsections=1, repeats=.false.)
1071
1072 NULLIFY (keyword, subsection)
1073 ! FRAGMENT SECTION
1074 CALL section_create(subsection, __location__, name="FRAGMENT", &
1075 description="Specify the atom number belonging to this fragment.", &
1076 n_keywords=2, n_subsections=0, repeats=.true.)
1077
1078 CALL keyword_create(keyword, __location__, name="LIST", &
1079 description="Specifies a list of atoms.", &
1080 usage="LIST {integer} {integer} .. {integer}", &
1081 repeats=.true., n_var=-1, type_of_var=integer_t)
1082 CALL section_add_keyword(subsection, keyword)
1083 CALL keyword_release(keyword)
1084
1085 CALL section_add_subsection(section, subsection)
1086 CALL section_release(subsection)
1087
1088 ! CONFIGURATION SECTION
1089 CALL section_create(subsection, __location__, name="CONFIGURATION", &
1090 description="Specify additional parameters for the combinatorial configurations. "// &
1091 "Use this section to manually specify charge and multiplicity of the fragments "// &
1092 "and their combinations.", &
1093 n_keywords=2, n_subsections=0, repeats=.true.)
1094
1095 CALL keyword_create(keyword, __location__, name="GLB_CONF", &
1096 description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1097 "1 specifies the respective fragment as used, 0 as unused.", &
1098 usage="GLB_CONF {integer} {integer} .. {integer}", &
1099 n_var=-1, type_of_var=integer_t)
1100 CALL section_add_keyword(subsection, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL keyword_create(keyword, __location__, name="SUB_CONF", &
1104 description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1105 "1 specifies the respective fragment as real, 0 as ghost.", &
1106 usage="SUB_CONF {integer} {integer} .. {integer}", &
1107 n_var=-1, type_of_var=integer_t)
1108 CALL section_add_keyword(subsection, keyword)
1109 CALL keyword_release(keyword)
1110
1111 CALL keyword_create(keyword, __location__, &
1112 name="MULTIPLICITY", &
1113 variants=["MULTIP"], &
1114 description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1115 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1116 "even number and 2 (doublet) for an odd number of electrons.", &
1117 usage="MULTIPLICITY 3", &
1118 default_i_val=0) ! this default value is just a flag to get the above
1119 CALL section_add_keyword(subsection, keyword)
1120 CALL keyword_release(keyword)
1121
1122 CALL keyword_create(keyword, __location__, name="CHARGE", &
1123 description="The total charge for each fragment.", &
1124 usage="CHARGE -1", &
1125 default_i_val=0)
1126 CALL section_add_keyword(subsection, keyword)
1127 CALL keyword_release(keyword)
1128 CALL section_add_subsection(section, subsection)
1129 CALL section_release(subsection)
1130
1131 CALL section_create(subsection, __location__, name="FRAGMENT_ENERGIES", &
1132 description="This section contains the energies of the fragments already"// &
1133 " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1134 n_keywords=2, n_subsections=0, repeats=.true.)
1135 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1136 description="The energy computed for each fragment", repeats=.true., &
1137 usage="{REAL}", type_of_var=real_t)
1138 CALL section_add_keyword(subsection, keyword)
1139 CALL keyword_release(keyword)
1140 CALL section_add_subsection(section, subsection)
1141 CALL section_release(subsection)
1142
1143 CALL create_print_bsse_section(subsection)
1144 CALL section_add_subsection(section, subsection)
1145 CALL section_release(subsection)
1146
1147 END SUBROUTINE create_bsse_section
1148
1149! **************************************************************************************************
1150!> \brief Create the print bsse section
1151!> \param section the section to create
1152!> \author teo
1153! **************************************************************************************************
1154 SUBROUTINE create_print_bsse_section(section)
1155 TYPE(section_type), POINTER :: section
1156
1157 TYPE(section_type), POINTER :: print_key
1158
1159 cpassert(.NOT. ASSOCIATED(section))
1160 CALL section_create(section, __location__, name="print", &
1161 description="Section of possible print options in BSSE code.", &
1162 n_keywords=0, n_subsections=1, repeats=.false.)
1163
1164 NULLIFY (print_key)
1165 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1166 description="Controls the printing of information regarding the run.", &
1167 print_level=low_print_level, filename="__STD_OUT__")
1168 CALL section_add_subsection(section, print_key)
1169 CALL section_release(print_key)
1170
1171 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1172 description="Controls the dumping of the restart file during BSSE runs. "// &
1173 "By default the restart is updated after each configuration calculation is "// &
1174 "completed.", &
1175 print_level=silent_print_level, common_iter_levels=0, &
1176 add_last=add_last_numeric, filename="")
1177 CALL section_add_subsection(section, print_key)
1178 CALL section_release(print_key)
1179
1180 END SUBROUTINE create_print_bsse_section
1181
1182! **************************************************************************************************
1183!> \brief input section for optional parameters for RIGPW
1184!> \param section the section to create
1185!> \author JGH [06.2017]
1186! **************************************************************************************************
1187 SUBROUTINE create_rigpw_section(section)
1188 TYPE(section_type), POINTER :: section
1189
1190 cpassert(.NOT. ASSOCIATED(section))
1191 CALL section_create(section, __location__, name="RIGPW", &
1192 description="This section specifies optional parameters for RIGPW.", &
1193 n_keywords=1, n_subsections=0, repeats=.false.)
1194
1195! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1196! description="Specifies whether to calculate the inverse or the "// &
1197! "pseudoinverse of the overlap matrix of the auxiliary "// &
1198! "basis set. Calculating the pseudoinverse is necessary "// &
1199! "for very large auxiliary basis sets, but more expensive. "// &
1200! "Using the pseudoinverse, consistent forces are not "// &
1201! "guaranteed yet.", &
1202! usage="RI_OVERLAP_MATRIX INVERSE", &
1203! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1204! "AUTOSELECT"), &
1205! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1206! "Calculate the pseuodinverse of the overlap matrix "// &
1207! "using singular value decomposition.", &
1208! "Calculate the pseudoinverse of the overlap matrix "// &
1209! "by prior diagonalization.", &
1210! "Choose automatically for each pair whether to "// &
1211! "calculate the inverse or pseudoinverse based on the "// &
1212! "condition number of the overlap matrix for each pair. "// &
1213! "Calculating the pseudoinverse is much more expensive."), &
1214! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1215! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1216! default_i_val=do_lri_inv)
1217! CALL section_add_keyword(section, keyword)
1218! CALL keyword_release(keyword)
1219
1220 END SUBROUTINE create_rigpw_section
1221
1222! **************************************************************************************************
1223!> \brief creates the multigrid
1224!> \param section input section to create
1225!> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1226!> should be created
1227!> \author fawzi
1228! **************************************************************************************************
1229 SUBROUTINE create_mgrid_section(section, create_subsections)
1230 TYPE(section_type), POINTER :: section
1231 LOGICAL, INTENT(in) :: create_subsections
1232
1233 TYPE(keyword_type), POINTER :: keyword
1234 TYPE(section_type), POINTER :: subsection
1235
1236 cpassert(.NOT. ASSOCIATED(section))
1237 CALL section_create(section, __location__, name="mgrid", &
1238 description="Controls the multigrid used by GPW/GAPW to represent densities, "// &
1239 "potentials, and Gaussian products on real-space grids.", &
1240 n_keywords=5, n_subsections=1, repeats=.false.)
1241 NULLIFY (keyword)
1242 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1243 description="Number of multigrid levels. Smooth Gaussian products can be mapped to "// &
1244 "coarser levels, while sharper products require finer levels.", &
1245 usage="ngrids 1", default_i_val=4)
1246 CALL section_add_keyword(section, keyword)
1247 CALL keyword_release(keyword)
1248
1249 CALL keyword_create(keyword, __location__, name="cutoff", &
1250 description= &
1251 "Plane-wave cutoff of the finest real-space grid level. "// &
1252 "Increasing this value improves the grid representation, but it is "// &
1253 "not a substitute for converging the Gaussian basis set. "// &
1254 "Default value for SE or DFTB calculation is 1.0 [Ry].", &
1255 usage="cutoff 300", &
1256 default_r_val=cp_unit_to_cp2k(value=280.0_dp, unit_str="Ry"), &
1257 n_var=1, unit_str="Ry")
1258 CALL section_add_keyword(section, keyword)
1259 CALL keyword_release(keyword)
1260
1261 CALL keyword_create(keyword, __location__, name="progression_factor", &
1262 description="Factor used to derive the cutoff of coarser multigrid levels when "// &
1263 "they are not given explicitly.", &
1264 usage="progression_factor <integer>", default_r_val=3._dp)
1265 CALL section_add_keyword(section, keyword)
1266 CALL keyword_release(keyword)
1267
1268 CALL keyword_create(keyword, __location__, name="commensurate", &
1269 description="If the grids should be commensurate. If true overrides "// &
1270 "the progression factor and the cutoffs of the sub grids", &
1271 usage="commensurate", default_l_val=.false., &
1272 lone_keyword_l_val=.true.)
1273 CALL section_add_keyword(section, keyword)
1274 CALL keyword_release(keyword)
1275
1276 CALL keyword_create(keyword, __location__, name="realspace", &
1277 description="If both rho and rho_gspace are needed ", &
1278 usage="realspace", default_l_val=.false., &
1279 lone_keyword_l_val=.true.)
1280 CALL section_add_keyword(section, keyword)
1281 CALL keyword_release(keyword)
1282
1283 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1284 variants=["RELATIVE_CUTOFF"], &
1285 description="Controls to which multigrid level a Gaussian product is mapped. "// &
1286 "It is the reference cutoff for a Gaussian with exponent alpha=1. Larger values "// &
1287 "keep more Gaussian products on finer grids and can be important for accurate "// &
1288 "energies, forces, stress tensors, and variable-cell simulations.", &
1289 usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1290 unit_str="Ry")
1291 CALL section_add_keyword(section, keyword)
1292 CALL keyword_release(keyword)
1293
1294 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1295 description="Activate a manual setting of the multigrids", &
1296 usage="MULTIGRID_SET", default_l_val=.false.)
1297 CALL section_add_keyword(section, keyword)
1298 CALL keyword_release(keyword)
1299
1300 CALL keyword_create(keyword, __location__, &
1301 name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1302 description="Skips load balancing on distributed multigrids. "// &
1303 "Memory usage is O(p) so may be used "// &
1304 "for all but the very largest runs.", &
1305 usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1306 default_l_val=.false., &
1307 lone_keyword_l_val=.true.)
1308! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1309! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1310! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1311! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1312
1313 CALL section_add_keyword(section, keyword)
1314 CALL keyword_release(keyword)
1315
1316 CALL keyword_create(keyword, __location__, name="MULTIGRID_CUTOFF", &
1317 variants=["CUTOFF_LIST"], &
1318 description="List of cutoff values to set up multigrids manually", &
1319 usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1320 n_var=-1, &
1321 type_of_var=real_t, &
1322 unit_str="Ry")
1323 CALL section_add_keyword(section, keyword)
1324 CALL keyword_release(keyword)
1325
1326 IF (create_subsections) THEN
1327 NULLIFY (subsection)
1328 CALL create_rsgrid_section(subsection)
1329 CALL section_add_subsection(section, subsection)
1330 CALL section_release(subsection)
1331
1332 NULLIFY (subsection)
1333 CALL create_interp_section(subsection)
1334 CALL section_add_subsection(section, subsection)
1335 CALL section_release(subsection)
1336 END IF
1337 END SUBROUTINE create_mgrid_section
1338
1339! **************************************************************************************************
1340!> \brief creates the interpolation section
1341!> \param section ...
1342!> \author tlaino
1343! **************************************************************************************************
1344 SUBROUTINE create_interp_section(section)
1345 TYPE(section_type), POINTER :: section
1346
1347 TYPE(keyword_type), POINTER :: keyword
1348 TYPE(section_type), POINTER :: print_key
1349
1350 cpassert(.NOT. ASSOCIATED(section))
1351 CALL section_create(section, __location__, name="interpolator", &
1352 description="kind of interpolation used between the multigrids", &
1353 n_keywords=5, n_subsections=0, repeats=.false.)
1354
1355 NULLIFY (keyword, print_key)
1356
1357 CALL keyword_create(keyword, __location__, name="kind", &
1358 description="the interpolator to use", &
1359 usage="kind spline3", &
1360 default_i_val=pw_interp, &
1361 enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1362 enum_i_vals=[pw_interp, &
1363 spline3_nopbc_interp, spline3_pbc_interp])
1364 CALL section_add_keyword(section, keyword)
1365 CALL keyword_release(keyword)
1366
1367 CALL keyword_create(keyword, __location__, name="safe_computation", &
1368 description="if a non unrolled calculation is to be performed in parallel", &
1369 usage="safe_computation OFF", &
1370 default_l_val=.false., &
1371 lone_keyword_l_val=.true.)
1372 CALL section_add_keyword(section, keyword)
1373 CALL keyword_release(keyword)
1374
1375 CALL keyword_create(keyword, __location__, name="aint_precond", &
1376 description="the approximate inverse to use to get the starting point"// &
1377 " for the linear solver of the spline3 methods", &
1378 usage="aint_precond copy", &
1379 default_i_val=precond_spl3_aint, &
1380 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1381 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1382 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1383 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1384 CALL section_add_keyword(section, keyword)
1385 CALL keyword_release(keyword)
1386
1387 CALL keyword_create(keyword, __location__, name="precond", &
1388 description="The preconditioner used"// &
1389 " for the linear solver of the spline3 methods", &
1390 usage="PRECOND copy", &
1391 default_i_val=precond_spl3_3, &
1392 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1393 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1394 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1395 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1396 CALL section_add_keyword(section, keyword)
1397 CALL keyword_release(keyword)
1398
1399 CALL keyword_create(keyword, __location__, name="eps_x", &
1400 description="accuracy on the solution for spline3 the interpolators", &
1401 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1402 CALL section_add_keyword(section, keyword)
1403 CALL keyword_release(keyword)
1404
1405 CALL keyword_create(keyword, __location__, name="eps_r", &
1406 description="accuracy on the residual for spline3 the interpolators", &
1407 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1408 CALL section_add_keyword(section, keyword)
1409 CALL keyword_release(keyword)
1410
1411 CALL keyword_create(keyword, __location__, name="max_iter", &
1412 variants=['maxiter'], &
1413 description="the maximum number of iterations", &
1414 usage="max_iter 200", default_i_val=100)
1415 CALL section_add_keyword(section, keyword)
1416 CALL keyword_release(keyword)
1417
1418 NULLIFY (print_key)
1419 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1420 description="if convergence information about the linear solver"// &
1421 " of the spline methods should be printed", &
1422 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1423 each_iter_values=[10], filename="__STD_OUT__", &
1424 add_last=add_last_numeric)
1425 CALL section_add_subsection(section, print_key)
1426 CALL section_release(print_key)
1427
1428 END SUBROUTINE create_interp_section
1429
1430! **************************************************************************************************
1431!> \brief creates the sic (self interaction correction) section
1432!> \param section ...
1433!> \author fawzi
1434! **************************************************************************************************
1435 SUBROUTINE create_sic_section(section)
1436 TYPE(section_type), POINTER :: section
1437
1438 TYPE(keyword_type), POINTER :: keyword
1439
1440 cpassert(.NOT. ASSOCIATED(section))
1441 CALL section_create(section, __location__, name="sic", &
1442 description="parameters for the self interaction correction", &
1443 n_keywords=6, n_subsections=0, repeats=.false., &
1444 citations=[vandevondele2005b, perdew1981, avezac2005])
1445
1446 NULLIFY (keyword)
1447
1448 CALL keyword_create(keyword, __location__, name="SIC_SCALING_A", &
1449 description="Scaling of the coulomb term in sic [experimental]", &
1450 usage="SIC_SCALING_A 0.5", &
1451 citations=[vandevondele2005b], &
1452 default_r_val=1.0_dp)
1453 CALL section_add_keyword(section, keyword)
1454 CALL keyword_release(keyword)
1455
1456 CALL keyword_create(keyword, __location__, name="SIC_SCALING_B", &
1457 description="Scaling of the xc term in sic [experimental]", &
1458 usage="SIC_SCALING_B 0.5", &
1459 citations=[vandevondele2005b], &
1460 default_r_val=1.0_dp)
1461 CALL section_add_keyword(section, keyword)
1462 CALL keyword_release(keyword)
1463
1464 CALL keyword_create(keyword, __location__, name="SIC_METHOD", &
1465 description="Method used to remove the self interaction", &
1466 usage="SIC_METHOD MAURI_US", &
1467 default_i_val=sic_none, &
1468 enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1469 enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1470 enum_desc=s2a("Do not apply a sic correction", &
1471 "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1472 " on the spin density / doublet unpaired orbital", &
1473 "Employ a (scaled) Perdew-Zunger expression"// &
1474 " on the spin density / doublet unpaired orbital", &
1475 "The average density correction", &
1476 "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1477 citations=[vandevondele2005b, perdew1981, avezac2005])
1478 CALL section_add_keyword(section, keyword)
1479 CALL keyword_release(keyword)
1480
1481 CALL keyword_create(keyword, __location__, name="ORBITAL_SET", &
1482 description="Type of orbitals treated with the SIC", &
1483 usage="ORBITAL_SET ALL", &
1484 default_i_val=sic_list_unpaired, &
1485 enum_c_vals=s2a("UNPAIRED", "ALL"), &
1486 enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1487 "correction for all orbitals, requires a LSD or ROKS calculation"), &
1488 enum_i_vals=[sic_list_unpaired, sic_list_all])
1489 CALL section_add_keyword(section, keyword)
1490 CALL keyword_release(keyword)
1491
1492 END SUBROUTINE create_sic_section
1493
1494! **************************************************************************************************
1495!> \brief creates the low spin roks section
1496!> \param section ...
1497!> \author Joost VandeVondele
1498! **************************************************************************************************
1499 SUBROUTINE create_low_spin_roks_section(section)
1500 TYPE(section_type), POINTER :: section
1501
1502 TYPE(keyword_type), POINTER :: keyword
1503
1504 cpassert(.NOT. ASSOCIATED(section))
1505 CALL section_create(section, __location__, name="LOW_SPIN_ROKS", &
1506 description="Specify the details of the low spin ROKS method. "// &
1507 "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1508 " with a energy scaling factor, and a prescription of the spin state.", &
1509 n_keywords=6, n_subsections=0, repeats=.false.)
1510
1511 NULLIFY (keyword)
1512 CALL keyword_create(keyword, __location__, name="ENERGY_SCALING", &
1513 description="The scaling factors for each term added to the total energy. "// &
1514 "This list should contain one number for each term added to the total energy.", &
1515 usage="ENERGY_SCALING 1.0 -1.0 ", &
1516 n_var=-1, type_of_var=real_t, repeats=.false.)
1517 CALL section_add_keyword(section, keyword)
1518 CALL keyword_release(keyword)
1519 CALL keyword_create( &
1520 keyword, __location__, name="SPIN_CONFIGURATION", &
1521 description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1522 "This keyword should be repeated, each repetition corresponding to an additional term.", &
1523 usage="SPIN_CONFIGURATION 1 2", &
1524 n_var=-1, type_of_var=integer_t, repeats=.true.)
1525 CALL section_add_keyword(section, keyword)
1526 CALL keyword_release(keyword)
1527
1528 END SUBROUTINE create_low_spin_roks_section
1529
1530! **************************************************************************************************
1531!> \brief ...
1532!> \param section ...
1533! **************************************************************************************************
1534 SUBROUTINE create_rtp_section(section)
1535 TYPE(section_type), POINTER :: section
1536
1537 TYPE(keyword_type), POINTER :: keyword
1538 TYPE(section_type), POINTER :: print_key, print_section, subsection
1539
1540 NULLIFY (keyword)
1541 cpassert(.NOT. ASSOCIATED(section))
1542 CALL section_create(section, __location__, name="REAL_TIME_PROPAGATION", &
1543 description="Parameters needed to set up the real time propagation"// &
1544 " for the electron dynamics. This currently works only in the NVE ensemble.", &
1545 n_keywords=4, n_subsections=4, repeats=.false., &
1546 citations=[kunert2003, andermatt2016])
1547
1548 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1549 description="Maximal number of iterations for the self consistent propagator loop.", &
1550 usage="MAX_ITER 10", &
1551 default_i_val=10)
1552 CALL section_add_keyword(section, keyword)
1553 CALL keyword_release(keyword)
1554
1555 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1556 description="Convergence criterion for the self consistent propagator loop.", &
1557 usage="EPS_ITER 1.0E-5", &
1558 default_r_val=1.0e-7_dp)
1559 CALL section_add_keyword(section, keyword)
1560 CALL keyword_release(keyword)
1561
1562 CALL keyword_create(keyword, __location__, name="ASPC_ORDER", &
1563 description="Speciefies how many steps will be used for extrapolation. "// &
1564 "One will be always used which is means X(t+dt)=X(t)", &
1565 usage="ASPC_ORDER 3", &
1566 default_i_val=3)
1567 CALL section_add_keyword(section, keyword)
1568 CALL keyword_release(keyword)
1569
1570 CALL keyword_create(keyword, __location__, name="MAT_EXP", &
1571 description="Which method should be used to calculate the exponential"// &
1572 " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1573 "and ARNOLDI otherwise.", &
1574 usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1575 enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1576 enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1577 enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1578 " with a taylor expansion of the exponential.", &
1579 "uses scaling and squaring together with the pade approximation", &
1580 "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1581 "combination with Crank Nicholson or density propagation", &
1582 "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1583 " only works for density propagation", &
1584 "Uses diagonalisation of the exponent matrices to determine the "// &
1585 "matrix exponential exactly. Only implemented for GWBSE."))
1586 CALL section_add_keyword(section, keyword)
1587 CALL keyword_release(keyword)
1588
1589 CALL keyword_create(keyword, __location__, name="DENSITY_PROPAGATION", &
1590 description="The density matrix is propagated instead of the molecular orbitals. "// &
1591 "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1592 "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1593 usage="DENSITY_PROPAGATION .TRUE.", &
1594 default_l_val=.false., lone_keyword_l_val=.true.)
1595 CALL section_add_keyword(section, keyword)
1596 CALL keyword_release(keyword)
1597
1598 CALL keyword_create(keyword, __location__, name="SC_CHECK_START", &
1599 description="Speciefies how many iteration steps will be done without "// &
1600 "a check for self consistency. Can save some time in big calculations.", &
1601 usage="SC_CHECK_START 3", &
1602 default_i_val=0)
1603 CALL section_add_keyword(section, keyword)
1604 CALL keyword_release(keyword)
1605
1606 CALL keyword_create(keyword, __location__, name="EXP_ACCURACY", &
1607 description="Accuracy for the taylor and pade approximation. "// &
1608 "This is only an upper bound bound since the norm used for the guess "// &
1609 "is an upper bound for the needed one.", &
1610 usage="EXP_ACCURACY 1.0E-6", &
1611 default_r_val=1.0e-9_dp)
1612 CALL section_add_keyword(section, keyword)
1613 CALL keyword_release(keyword)
1614
1615 CALL keyword_create(keyword, __location__, name="PROPAGATOR", &
1616 description="Which propagator should be used for the orbitals", &
1617 usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1618 enum_c_vals=s2a("ETRS", "CN", "EM"), &
1619 enum_i_vals=[do_etrs, do_cn, do_em], &
1620 enum_desc=s2a("enforced time reversible symmetry", &
1621 "Crank Nicholson propagator", &
1622 "Exponential midpoint propagator"))
1623 CALL section_add_keyword(section, keyword)
1624 CALL keyword_release(keyword)
1625
1626 CALL keyword_create(keyword, __location__, name="INITIAL_WFN", &
1627 description="Controls the initial WFN used for propagation. "// &
1628 "Note that some energy contributions may not be "// &
1629 "initialized in the restart cases, for instance "// &
1630 "electronic entropy energy in the case of smearing.", &
1631 usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1632 enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1633 enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1634 enum_desc=s2a("An SCF run is performed to get the initial state.", &
1635 "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1636 " if electronic constraints or restraints are used in the previous calculation, "// &
1637 "since these do not work in the rtp scheme.", &
1638 "use the wavefunction of a real time propagation/ehrenfest run"))
1639 CALL section_add_keyword(section, keyword)
1640 CALL keyword_release(keyword)
1641
1642 CALL keyword_create(keyword, __location__, name="APPLY_WFN_MIX_INIT_RESTART", &
1643 description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1644 "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1645 "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1646 "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1647 "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1648 "apply the mixing defined in the WFN_MIX section. Default is False.", &
1649 usage="APPLY_WFN_MIX_INIT_RESTART", &
1650 default_l_val=.false., lone_keyword_l_val=.true.)
1651 CALL section_add_keyword(section, keyword)
1652 CALL keyword_release(keyword)
1653
1654 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE", &
1655 description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1656 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1657 usage="APPLY_DELTA_PULSE", &
1658 default_l_val=.false., lone_keyword_l_val=.true.)
1659 CALL section_add_keyword(section, keyword)
1660 CALL keyword_release(keyword)
1661
1662 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE_MAG", &
1663 description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1664 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1665 usage="APPLY_DELTA_PULSE_MAG", &
1666 default_l_val=.false., lone_keyword_l_val=.true.)
1667 CALL section_add_keyword(section, keyword)
1668 CALL keyword_release(keyword)
1669
1670 CALL keyword_create(keyword, __location__, name="VELOCITY_GAUGE", &
1671 description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1672 " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1673 " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1674 usage="VELOCITY_GAUGE T", &
1675 default_l_val=.false., lone_keyword_l_val=.true.)
1676 CALL section_add_keyword(section, keyword)
1677 CALL keyword_release(keyword)
1678
1679 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG", &
1680 description="Define gauge origin for magnetic perturbation", &
1681 usage="GAUGE_ORIG COM", &
1682 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1683 enum_desc=s2a("Use Center of Mass", &
1684 "Use Center of Atomic Charges", &
1685 "Use User Defined Point (Keyword:REF_POINT)", &
1686 "Use Origin of Coordinate System"), &
1687 enum_i_vals=[use_mom_ref_com, &
1688 use_mom_ref_coac, &
1689 use_mom_ref_user, &
1690 use_mom_ref_zero], &
1691 default_i_val=use_mom_ref_com)
1692 CALL section_add_keyword(section, keyword)
1693 CALL keyword_release(keyword)
1694
1695 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG_MANUAL", &
1696 description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1697 usage="GAUGE_ORIG_MANUAL x y z", &
1698 repeats=.false., &
1699 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1700 type_of_var=real_t, &
1701 unit_str='bohr')
1702 CALL section_add_keyword(section, keyword)
1703 CALL keyword_release(keyword)
1704
1705 CALL keyword_create(keyword, __location__, name="VG_COM_NL", &
1706 description="apply gauge transformed non-local potential term"// &
1707 " only affects VELOCITY_GAUGE=.TRUE.", &
1708 usage="VG_COM_NL T", &
1709 default_l_val=.true., lone_keyword_l_val=.true.)
1710 CALL section_add_keyword(section, keyword)
1711 CALL keyword_release(keyword)
1712
1713 CALL keyword_create(keyword, __location__, name="COM_NL", &
1714 description="Include non-local commutator for periodic delta pulse."// &
1715 " only affects PERIODIC=.TRUE.", &
1716 usage="COM_NL", &
1717 default_l_val=.true., lone_keyword_l_val=.true.)
1718 CALL section_add_keyword(section, keyword)
1719 CALL keyword_release(keyword)
1720
1721 CALL keyword_create(keyword, __location__, name="LEN_REP", &
1722 description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1723 " This corresponds to a 1st order perturbation in the length gauge."// &
1724 " Note that this is NOT compatible with a periodic calculation!"// &
1725 " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1726 usage="LEN_REP T", &
1727 default_l_val=.false., lone_keyword_l_val=.true.)
1728 CALL section_add_keyword(section, keyword)
1729 CALL keyword_release(keyword)
1730
1731 CALL keyword_create(keyword, __location__, name="PERIODIC", &
1732 description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1733 " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1734 " the initial wfn with the velocity operator as perturbation."// &
1735 " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1736 " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1737 " and not for restarts (RT_RESTART).", &
1738 usage="PERIODIC", &
1739 default_l_val=.true., lone_keyword_l_val=.true.)
1740 CALL section_add_keyword(section, keyword)
1741 CALL keyword_release(keyword)
1742
1743 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_DIRECTION", &
1744 description="Direction of the applied electric field. The k vector is given as"// &
1745 " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1746 " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1747 " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1748 usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1749 type_of_var=integer_t)
1750 CALL section_add_keyword(section, keyword)
1751 CALL keyword_release(keyword)
1752
1753 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_SCALE", &
1754 description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1755 " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1756 " applied electric field in atomic units.", &
1757 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1758 CALL section_add_keyword(section, keyword)
1759 CALL keyword_release(keyword)
1760
1761 CALL keyword_create(keyword, __location__, name="HFX_BALANCE_IN_CORE", &
1762 description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1763 " of the integrals, balanced with respect to the in core steps.", &
1764 usage="HFX_BALANCE_IN_CORE", &
1765 default_l_val=.false., lone_keyword_l_val=.true.)
1766 CALL section_add_keyword(section, keyword)
1767 CALL keyword_release(keyword)
1768
1769 CALL keyword_create(keyword, __location__, name="MCWEENY_MAX_ITER", &
1770 description="Determines the maximum amount of McWeeny steps used after each converged"// &
1771 " step in density propagation", &
1772 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1773 CALL section_add_keyword(section, keyword)
1774 CALL keyword_release(keyword)
1775
1776 CALL keyword_create( &
1777 keyword, __location__, name="ACCURACY_REFINEMENT", &
1778 description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1779 " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1780 " reduced for these calculations.", &
1781 usage="ACCURACY_REFINEMENT", default_i_val=100)
1782 CALL section_add_keyword(section, keyword)
1783 CALL keyword_release(keyword)
1784
1785 CALL keyword_create(keyword, __location__, name="MCWEENY_EPS", &
1786 description="Threshold after which McWeeny is terminated", &
1787 usage="MCWEENY_EPS 0.00001", &
1788 default_r_val=0.0_dp)
1789 CALL section_add_keyword(section, keyword)
1790 CALL keyword_release(keyword)
1791
1792 NULLIFY (print_section)
1793 CALL section_create(print_section, __location__, name="PRINT", &
1794 description="Section of possible print options for an RTP runs", &
1795 repeats=.false.)
1796
1797 NULLIFY (print_key)
1798 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1799 description="Controls the printing within real time propagation and Eherenfest dynamics", &
1800 print_level=low_print_level, filename="__STD_OUT__")
1801 CALL section_add_subsection(print_section, print_key)
1802 CALL section_release(print_key)
1803
1804 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1805 description="Controls the dumping of the MO restart file during rtp. "// &
1806 "By default keeps a short history of three restarts. "// &
1807 "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1808 "density matrix.", &
1809 print_level=low_print_level, common_iter_levels=3, &
1810 each_iter_names=s2a("MD"), each_iter_values=[20], &
1811 add_last=add_last_numeric, filename="RESTART")
1812 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1813 description="Specifies the maximum number of backup copies.", &
1814 usage="BACKUP_COPIES {int}", &
1815 default_i_val=1)
1816 CALL section_add_keyword(print_key, keyword)
1817 CALL keyword_release(keyword)
1818 CALL section_add_subsection(print_section, print_key)
1819 CALL section_release(print_key)
1820
1821 CALL cp_print_key_section_create(print_key, __location__, "RESTART_HISTORY", &
1822 description="Dumps unique MO restart files during the run keeping all of them. "// &
1823 "In density propagation it dumps the density matrix instead", &
1824 print_level=low_print_level, common_iter_levels=0, &
1825 each_iter_names=s2a("MD"), &
1826 each_iter_values=[500], &
1827 filename="RESTART")
1828 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1829 description="Specifies the maximum number of backup copies.", &
1830 usage="BACKUP_COPIES {int}", &
1831 default_i_val=1)
1832 CALL section_add_keyword(print_key, keyword)
1833 CALL keyword_release(keyword)
1834 CALL section_add_subsection(print_section, print_key)
1835 CALL section_release(print_key)
1836
1837 CALL cp_print_key_section_create(print_key, __location__, "FIELD", &
1838 description="Print the time-dependent field applied during an EMD simulation in "// &
1839 "atomic unit.", &
1840 print_level=high_print_level, common_iter_levels=1, &
1841 each_iter_names=s2a("MD"), &
1842 each_iter_values=[1], &
1843 filename="FIELD")
1844 CALL section_add_subsection(print_section, print_key)
1845 CALL section_release(print_key)
1846
1847 CALL create_projection_rtp_section(print_key)
1848 CALL section_add_subsection(print_section, print_key)
1849 CALL section_release(print_key)
1850
1851 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_INT", &
1852 description="Print the integral of the current density (only if the"// &
1853 " imaginary part of the density is NOT zero.", &
1854 print_level=high_print_level, common_iter_levels=1, &
1855 each_iter_names=s2a("MD"), &
1856 each_iter_values=[1], &
1857 filename="rtp_j_int")
1858 CALL section_add_subsection(print_section, print_key)
1859 CALL section_release(print_key)
1860
1861 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
1862 description="Print the current during an EMD simulation to cube files.", &
1863 print_level=high_print_level, common_iter_levels=0, &
1864 each_iter_names=s2a("MD"), &
1865 each_iter_values=[20], &
1866 filename="current")
1867 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1868 description="Specifies the maximum number of backup copies.", &
1869 usage="BACKUP_COPIES {int}", &
1870 default_i_val=1)
1871 CALL section_add_keyword(print_key, keyword)
1872 CALL keyword_release(keyword)
1873 CALL keyword_create(keyword, __location__, name="STRIDE", &
1874 description="The stride (X,Y,Z) used to write the cube file "// &
1875 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1876 " 1 number valid for all components.", &
1877 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1878 CALL section_add_keyword(print_key, keyword)
1879 CALL keyword_release(keyword)
1880
1881 CALL section_add_subsection(print_section, print_key)
1882 CALL section_release(print_key)
1883
1884 ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1885 CALL cp_print_key_section_create(print_key, __location__, "DENSITY_MATRIX", &
1886 description="Prints the density matrix at iterations in clear text to a file", &
1887 print_level=high_print_level, common_iter_levels=0, &
1888 each_iter_names=s2a("MD"), &
1889 each_iter_values=[1], &
1890 filename="rho")
1891 CALL section_add_subsection(print_section, print_key)
1892 CALL section_release(print_key)
1893 ! Marek : Moments ASCII print
1894 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS", &
1895 description="Prints the time-dependent electronic moments at "// &
1896 "iterations in clear text to a file.", &
1897 print_level=high_print_level, common_iter_levels=1, &
1898 each_iter_names=s2a("MD"), &
1899 each_iter_values=[1], &
1900 filename="__STD_OUT__")
1901 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1902 variants=s2a("REF"), &
1903 description="Define the reference point for the calculation of the electrostatic moment.", &
1904 usage="REFERENCE COM", &
1905 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1906 enum_desc=s2a("Use Center of Mass", &
1907 "Use Center of Atomic Charges", &
1908 "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1909 "Use Origin of Coordinate System"), &
1910 enum_i_vals=[use_mom_ref_com, &
1911 use_mom_ref_coac, &
1912 use_mom_ref_user, &
1913 use_mom_ref_zero], &
1914 default_i_val=use_mom_ref_coac)
1915 CALL section_add_keyword(print_key, keyword)
1916 CALL keyword_release(keyword)
1917
1918 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1919 variants=s2a("REF_POINT"), &
1920 description="Fixed reference point for the calculations of the electrostatic moment.", &
1921 usage="REFERENCE_POINT x y z", &
1922 repeats=.false., &
1923 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1924 type_of_var=real_t, &
1925 unit_str='angstrom')
1926 CALL section_add_keyword(print_key, keyword)
1927 CALL keyword_release(keyword)
1928 CALL section_add_subsection(print_section, print_key)
1929 CALL section_release(print_key)
1930 ! Marek : Fourier transform of MOMENTS ASCII print
1931 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS_FT", &
1932 description="Prints the calculated Fourier transform of "// &
1933 "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1934 "can be supplied with starting time.", &
1935 print_level=medium_print_level, common_iter_levels=0, &
1936 each_iter_names=s2a("MD"), &
1937 each_iter_values=[1], &
1938 filename="MOMENTS_FT")
1939 CALL section_add_subsection(print_section, print_key)
1940 CALL section_release(print_key)
1941 ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1942 CALL cp_print_key_section_create(print_key, __location__, "POLARIZABILITY", &
1943 description="Prints the chosen element of the energy dependent polarizability tensor "// &
1944 "to a specified file. The tensor is calculated as ratio of "// &
1945 "Fourier transform of the dipole "// &
1946 "moment trace and Fourier transform of the applied field "// &
1947 "(for delta kick, constant real field is applied.", &
1948 print_level=medium_print_level, common_iter_levels=0, &
1949 each_iter_names=s2a("MD"), &
1950 each_iter_values=[1], &
1951 filename="POLARIZABILITY")
1952 CALL keyword_create(keyword, __location__, "ELEMENT", &
1953 description="Specifies the element of polarizability which is to be printed out "// &
1954 "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1955 "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1956 "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1957 type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.true.)
1958 CALL section_add_keyword(print_key, keyword)
1959 CALL keyword_release(keyword)
1960 CALL section_add_subsection(print_section, print_key)
1961 CALL section_release(print_key)
1962
1963 CALL cp_print_key_section_create(print_key, __location__, "E_CONSTITUENTS", &
1964 description="Print the energy constituents (relevant to RTP) which make up "// &
1965 "the Total Energy", &
1966 print_level=high_print_level, common_iter_levels=1, &
1967 each_iter_names=s2a("MD"), &
1968 each_iter_values=[1], &
1969 filename="rtp")
1970 CALL section_add_subsection(print_section, print_key)
1971 CALL section_release(print_key)
1972
1973 CALL section_add_subsection(section, print_section)
1974 CALL section_release(print_section)
1975
1976 ! RTBSE subsection
1977 NULLIFY (subsection)
1978 CALL create_rtbse_section(subsection)
1979 CALL section_add_subsection(section, subsection)
1980 CALL section_release(subsection)
1981 ! FT subsection
1982 CALL create_ft_section(subsection)
1983 CALL section_add_subsection(section, subsection)
1984 CALL section_release(subsection)
1985
1986 END SUBROUTINE create_rtp_section
1987! **************************************************************************************************
1988!> \brief Creates the subsection for specialized options of RTBSE code
1989!> \param section The created RTBSE section
1990!> \author Stepan Marek
1991! **************************************************************************************************
1992 SUBROUTINE create_rtbse_section(section)
1993 TYPE(section_type), POINTER :: section
1994
1995 TYPE(keyword_type), POINTER :: keyword
1996
1997 NULLIFY (keyword)
1998 cpassert(.NOT. ASSOCIATED(section))
1999
2000 CALL section_create(section, __location__, name="RTBSE", &
2001 description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
2002 "Note that running RTBSE requires previous low-scaling "// &
2003 "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
2004 "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
2005 "deallocation errors. More details (including description of output files) is available in "// &
2006 "the [methods](../../../../methods/properties/optical/rtbse) section of the documentation.", &
2007 repeats=.false., citations=[marek2025])
2008
2009 ! Marek : Controlling flow to RTBSE
2010 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2011 description="Which method is used for the time propagation of electronic structure. "// &
2012 "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2013 "Green's function instead of density matrix/molecular orbitals.", &
2014 usage="&RTBSE TDDFT", &
2015 default_i_val=rtp_method_tddft, &
2016 lone_keyword_i_val=rtp_method_bse, &
2017 enum_c_vals=s2a("TDDFT", "RTBSE"), &
2018 enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2019 enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2020 "Use RT-BSE for Green's function propagation"))
2021 CALL section_add_keyword(section, keyword)
2022 CALL keyword_release(keyword)
2023
2024 ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2025 CALL keyword_create(keyword, __location__, name="RTBSE_HAMILTONIAN", &
2026 description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2027 " in the Green's propagator.", &
2028 usage="RTBSE_HAMILTONIAN G0W0", &
2029 default_i_val=rtp_bse_ham_g0w0, &
2030 enum_c_vals=s2a("KS", "G0W0"), &
2031 enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], &
2032 enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
2033 "Use G0W0 Hamiltonian for Green's function propagation"))
2034 CALL section_add_keyword(section, keyword)
2035 CALL keyword_release(keyword)
2036
2037 END SUBROUTINE create_rtbse_section
2038! **************************************************************************************************
2039!> \brief Creates the subsection for Fourier transform options applicable to RTP output
2040!> \param ft_section The created FT section
2041!> \date 11.2025
2042!> \author Stepan Marek
2043! **************************************************************************************************
2044 SUBROUTINE create_ft_section(ft_section)
2045 TYPE(section_type), POINTER :: ft_section
2046
2047 TYPE(keyword_type), POINTER :: keyword
2048 TYPE(section_type), POINTER :: subsection
2049
2050 cpassert(.NOT. ASSOCIATED(ft_section))
2051
2052 ! Create the section itself
2053 CALL section_create(ft_section, __location__, &
2054 name="FT", &
2055 description="Define parameters for Fourier transforms used in RTP outputs.", &
2056 repeats=.false.)
2057
2058 ! Start time keyword
2059 NULLIFY (keyword)
2060 CALL keyword_create(keyword, __location__, "START_TIME", &
2061 description="The starting time from which damping is applied and from which on the trace is "// &
2062 "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2063 "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2064 "one can specify the center of the pulse as the starting point.", &
2065 type_of_var=real_t, &
2066 unit_str="fs", &
2067 default_r_val=0.0_dp)
2068 CALL section_add_keyword(ft_section, keyword)
2069 CALL keyword_release(keyword)
2070
2071 ! Damping keyword
2072 CALL keyword_create(keyword, __location__, "DAMPING", &
2073 description="Numerical Fourier transform (required for calculation of "// &
2074 "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2075 "when the final time trace values are far away from zero. "// &
2076 "This keyword controls the exponential damping added to the Fourier transform "// &
2077 "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2078 "For negative values (the default), calculates the damping at the run time so that the last point "// &
2079 "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2080 "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2081 "the damping is not applied.", &
2082 type_of_var=real_t, &
2083 unit_str="fs", &
2084 default_r_val=-1.0_dp/femtoseconds)
2085 CALL section_add_keyword(ft_section, keyword)
2086 CALL keyword_release(keyword)
2087
2088 ! Create the Padé subsection
2089 NULLIFY (subsection)
2090 CALL section_create(subsection, __location__, name="PADE", &
2091 description=é"Defines the parameters for the Pad interpolation of the "// &
2092 "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2093 repeats=.false.)
2094
2095 ! Explicit presence of the section turns on the Padé interpolation
2096 CALL keyword_create(keyword, __location__, "_SECTION_PARAMETERS_", &
2097 description=é"Turns on the Pad interpolation", &
2098 type_of_var=logical_t, &
2099 default_l_val=.false., &
2100 lone_keyword_l_val=.true.)
2101 CALL section_add_keyword(subsection, keyword)
2102 CALL keyword_release(keyword)
2103
2104 ! Minimum interpolated energy
2105 CALL keyword_create(keyword, __location__, "E_MIN", &
2106 description=é"The minimum energy of the Pad interpolation output.", &
2107 type_of_var=real_t, &
2108 unit_str="eV", &
2109 default_r_val=0.0_dp)
2110 CALL section_add_keyword(subsection, keyword)
2111 CALL keyword_release(keyword)
2112
2113 ! Maximum interpolated energy
2114 CALL keyword_create(keyword, __location__, "E_MAX", &
2115 description=é"The maximum energy of the Pad interpolation output.", &
2116 type_of_var=real_t, &
2117 unit_str="eV", &
2118 default_r_val=100.0_dp)
2119 CALL section_add_keyword(subsection, keyword)
2120 CALL keyword_release(keyword)
2121
2122 ! Energy resolution
2123 CALL keyword_create(keyword, __location__, "E_STEP", &
2124 description=é"The energy resolution of the Pad interpolation output.", &
2125 type_of_var=real_t, &
2126 unit_str="eV", &
2127 default_r_val=0.02_dp/evolt)
2128 CALL section_add_keyword(subsection, keyword)
2129 CALL keyword_release(keyword)
2130
2131 ! Minimum fitting energy
2132 CALL keyword_create(keyword, __location__, "FIT_E_MIN", &
2133 description="The lower boundary in energy for the points "// &
2134 é"used in the fitting of Pad parameters. If negative, uses "// &
2135 "value of E_MIN (default).", &
2136 type_of_var=real_t, &
2137 unit_str="eV", &
2138 default_r_val=-1.0_dp)
2139 CALL section_add_keyword(subsection, keyword)
2140 CALL keyword_release(keyword)
2141
2142 ! Maximum fitting energy
2143 CALL keyword_create(keyword, __location__, "FIT_E_MAX", &
2144 description="The upper boundary in energy for the points "// &
2145 é"used in the fitting of Pad parameters. If negative, uses "// &
2146 "the value of E_MAX (default).", &
2147 type_of_var=real_t, &
2148 unit_str="eV", &
2149 default_r_val=-1.0_dp)
2150 CALL section_add_keyword(subsection, keyword)
2151 CALL keyword_release(keyword)
2152
2153 ! Add the Padé subsection
2154 CALL section_add_subsection(ft_section, subsection)
2155 CALL section_release(subsection)
2156 END SUBROUTINE create_ft_section
2157
2158! **************************************************************************************************
2159!> \brief Create CP2K input section for the SCCS model
2160!> \param section ...
2161!> \par History:
2162!> - Creation (10.10.2013,MK)
2163!> \author Matthias Krack (MK)
2164!> \version 1.0
2165! **************************************************************************************************
2166 SUBROUTINE create_sccs_section(section)
2167
2168 TYPE(section_type), POINTER :: section
2169
2170 TYPE(keyword_type), POINTER :: keyword
2171 TYPE(section_type), POINTER :: subsection
2172
2173 cpassert(.NOT. ASSOCIATED(section))
2174
2175 CALL section_create(section, __location__, &
2176 name="SCCS", &
2177 description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2178 citations=[fattebert2002, andreussi2012, yin2017], &
2179 n_keywords=8, &
2180 n_subsections=2, &
2181 repeats=.false.)
2182
2183 NULLIFY (keyword)
2184
2185 CALL keyword_create(keyword, __location__, &
2186 name="_SECTION_PARAMETERS_", &
2187 description="Controls the activation of the SCCS section", &
2188 usage="&SCCS ON", &
2189 default_l_val=.false., &
2190 lone_keyword_l_val=.true.)
2191 CALL section_add_keyword(section, keyword)
2192 CALL keyword_release(keyword)
2193
2194 CALL keyword_create(keyword, __location__, &
2195 name="ALPHA", &
2196 description="Solvent specific tunable parameter for the calculation of "// &
2197 "the repulsion term $G^\text{rep} = \alpha S$ "// &
2198 "where $S$ is the (quantum) surface of the cavity", &
2199 repeats=.false., &
2200 n_var=1, &
2201 type_of_var=real_t, &
2202 default_r_val=0.0_dp, &
2203 unit_str="mN/m")
2204 CALL section_add_keyword(section, keyword)
2205 CALL keyword_release(keyword)
2206
2207 CALL keyword_create(keyword, __location__, &
2208 name="BETA", &
2209 description="Solvent specific tunable parameter for the calculation of "// &
2210 "the dispersion term $G^\text{dis} = \beta V$ "// &
2211 "where $V$ is the (quantum) volume of the cavity", &
2212 repeats=.false., &
2213 n_var=1, &
2214 type_of_var=real_t, &
2215 default_r_val=0.0_dp, &
2216 unit_str="GPa")
2217 CALL section_add_keyword(section, keyword)
2218 CALL keyword_release(keyword)
2219
2220 CALL keyword_create(keyword, __location__, &
2221 name="DELTA_RHO", &
2222 description="Numerical increment for the calculation of the (quantum) "// &
2223 "surface of the solute cavity", &
2224 repeats=.false., &
2225 n_var=1, &
2226 type_of_var=real_t, &
2227 default_r_val=2.0e-5_dp)
2228 CALL section_add_keyword(section, keyword)
2229 CALL keyword_release(keyword)
2230
2231 CALL keyword_create(keyword, __location__, &
2232 name="DERIVATIVE_METHOD", &
2233 description="Method for the calculation of the numerical derivatives on the real-space grids", &
2234 usage="DERIVATIVE_METHOD cd5", &
2235 repeats=.false., &
2236 n_var=1, &
2237 default_i_val=sccs_derivative_fft, &
2238 enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2239 enum_i_vals=[sccs_derivative_fft, &
2240 sccs_derivative_cd3, &
2241 sccs_derivative_cd5, &
2242 sccs_derivative_cd7], &
2243 enum_desc=s2a("Fast Fourier transformation", &
2244 "3-point stencil central differences", &
2245 "5-point stencil central differences", &
2246 "7-point stencil central differences"))
2247 CALL section_add_keyword(section, keyword)
2248 CALL keyword_release(keyword)
2249
2250 CALL keyword_create(keyword, __location__, &
2251 name="RELATIVE_PERMITTIVITY", &
2252 variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2253 description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2254 repeats=.false., &
2255 n_var=1, &
2256 type_of_var=real_t, &
2257 default_r_val=80.0_dp, &
2258 usage="RELATIVE_PERMITTIVITY 78.36")
2259 CALL section_add_keyword(section, keyword)
2260 CALL keyword_release(keyword)
2261
2262 CALL keyword_create(keyword, __location__, &
2263 name="EPS_SCCS", &
2264 variants=s2a("EPS_ITER", "TAU_POL"), &
2265 description="Tolerance for the convergence of the polarisation density, "// &
2266 "i.e. requested accuracy for the SCCS iteration cycle", &
2267 repeats=.false., &
2268 n_var=1, &
2269 type_of_var=real_t, &
2270 default_r_val=1.0e-6_dp, &
2271 usage="EPS_ITER 1.0E-7")
2272 CALL section_add_keyword(section, keyword)
2273 CALL keyword_release(keyword)
2274
2275 CALL keyword_create(keyword, __location__, &
2276 name="EPS_SCF", &
2277 description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2278 "is converged to this threshold value", &
2279 repeats=.false., &
2280 n_var=1, &
2281 type_of_var=real_t, &
2282 default_r_val=0.5_dp, &
2283 usage="EPS_SCF 1.0E-2")
2284 CALL section_add_keyword(section, keyword)
2285 CALL keyword_release(keyword)
2286
2287 CALL keyword_create(keyword, __location__, &
2288 name="GAMMA", &
2289 variants=s2a("SURFACE_TENSION"), &
2290 description="Surface tension of the solvent used for the calculation of "// &
2291 "the cavitation term $G^\text{cav} = \gamma S$ "// &
2292 "where $S$ is the (quantum) surface of the cavity", &
2293 repeats=.false., &
2294 n_var=1, &
2295 type_of_var=real_t, &
2296 default_r_val=0.0_dp, &
2297 unit_str="mN/m")
2298 CALL section_add_keyword(section, keyword)
2299 CALL keyword_release(keyword)
2300
2301 CALL keyword_create(keyword, __location__, &
2302 name="MAX_ITER", &
2303 description="Maximum number of SCCS iteration steps performed to converge "// &
2304 "within the given tolerance", &
2305 repeats=.false., &
2306 n_var=1, &
2307 type_of_var=integer_t, &
2308 default_i_val=100, &
2309 usage="MAX_ITER 50")
2310 CALL section_add_keyword(section, keyword)
2311 CALL keyword_release(keyword)
2312
2313 CALL keyword_create(keyword, __location__, &
2314 name="METHOD", &
2315 description="Method used for the smoothing of the dielectric function", &
2316 usage="METHOD Fattebert-Gygi", &
2317 default_i_val=sccs_andreussi, &
2318 enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2319 enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi], &
2320 enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2321 "Smoothing function proposed by Fattebert and Gygi"))
2322 CALL section_add_keyword(section, keyword)
2323 CALL keyword_release(keyword)
2324
2325 CALL keyword_create(keyword, __location__, &
2326 name="MIXING", &
2327 variants=["ETA"], &
2328 description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2329 repeats=.false., &
2330 n_var=1, &
2331 type_of_var=real_t, &
2332 default_r_val=0.6_dp, &
2333 usage="MIXING 0.2")
2334 CALL section_add_keyword(section, keyword)
2335 CALL keyword_release(keyword)
2336
2337 NULLIFY (subsection)
2338
2339 CALL section_create(subsection, __location__, &
2340 name="ANDREUSSI", &
2341 description="Define the parameters of the dielectric smoothing function proposed by "// &
2342 "Andreussi et al.", &
2343 citations=[andreussi2012], &
2344 n_keywords=2, &
2345 n_subsections=0, &
2346 repeats=.false.)
2347
2348 CALL keyword_create(keyword, __location__, &
2349 name="RHO_MAX", &
2350 description="Maximum density value used for the smoothing of the dielectric function", &
2351 repeats=.false., &
2352 n_var=1, &
2353 type_of_var=real_t, &
2354 default_r_val=0.0035_dp, &
2355 usage="RHO_MAX 0.01")
2356 CALL section_add_keyword(subsection, keyword)
2357 CALL keyword_release(keyword)
2358
2359 CALL keyword_create(keyword, __location__, &
2360 name="RHO_MIN", &
2361 description="Minimum density value used for the smoothing of the dielectric function", &
2362 repeats=.false., &
2363 n_var=1, &
2364 type_of_var=real_t, &
2365 default_r_val=0.0001_dp, &
2366 usage="RHO_MIN 0.0003")
2367 CALL section_add_keyword(subsection, keyword)
2368 CALL keyword_release(keyword)
2369
2370 CALL section_add_subsection(section, subsection)
2371 CALL section_release(subsection)
2372
2373 CALL section_create(subsection, __location__, &
2374 name="FATTEBERT-GYGI", &
2375 description="Define the parameters of the dielectric smoothing function proposed by "// &
2376 "Fattebert and Gygi", &
2377 citations=[fattebert2002], &
2378 n_keywords=2, &
2379 n_subsections=0, &
2380 repeats=.false.)
2381
2382 CALL keyword_create(keyword, __location__, &
2383 name="BETA", &
2384 description="Parameter &beta; changes the width of the interface solute-solvent", &
2385 repeats=.false., &
2386 n_var=1, &
2387 type_of_var=real_t, &
2388 default_r_val=1.7_dp, &
2389 usage="BETA 1.3")
2390 CALL section_add_keyword(subsection, keyword)
2391 CALL keyword_release(keyword)
2392
2393 CALL keyword_create(keyword, __location__, &
2394 name="RHO_ZERO", &
2395 variants=["RHO0"], &
2396 description="Parameter $\rho_0$ defines the critical density in the middle "// &
2397 "of the interface solute-solvent", &
2398 repeats=.false., &
2399 n_var=1, &
2400 type_of_var=real_t, &
2401 default_r_val=0.0006_dp, &
2402 usage="RHO_ZERO 0.0004")
2403 CALL section_add_keyword(subsection, keyword)
2404 CALL keyword_release(keyword)
2405
2406 CALL section_add_subsection(section, subsection)
2407 CALL section_release(subsection)
2408
2409 END SUBROUTINE create_sccs_section
2410
2411END 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::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::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
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_nopbc_interp
integer, parameter, public spline3_nopbc_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:1149
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:504
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:582
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:577
input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:940
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:867
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:946
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:882
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:619
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:940
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:867
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:504
input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:625
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:867
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:504
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:124
input_constants::use_restart_wfn
integer, parameter, public use_restart_wfn
Definition input_constants.F:950
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:867
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:876
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:905
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1159
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:882
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:897
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:582
input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:946
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1159
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1159
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:577
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1204
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:882
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:619
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:905
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:950
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:897
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:616
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:876
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1159
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:876
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:882
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:882
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:882
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:867
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:905
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1156
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:882
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:897
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:882
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1156
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:882
input_constants::weight_type_unit
integer, parameter, public weight_type_unit
Definition input_constants.F:70
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:959
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:897
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:876
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:616
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:867
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1200
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:622
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1204
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:622
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:622
input_constants::weight_type_mass
integer, parameter, public weight_type_mass
Definition input_constants.F:70
input_constants::use_rt_restart
integer, parameter, public use_rt_restart
Definition input_constants.F:950
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:940
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1204
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:504
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:156
input_constants::rel_pot_erfc
integer, parameter, public rel_pot_erfc
Definition input_constants.F:625
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:959
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:616
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:962
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:940
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:867
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:946
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:577
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:577
input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:962
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1204
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:619
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:897
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1200
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:577
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:894
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:940
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:897
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:894
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:124
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:156
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:882
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:156
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:63
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:1060
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1230
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:1345
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:247
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:183
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:39
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:73
input_cp2k_kpoints::create_kpoint_set_section
subroutine, public create_kpoint_set_section(section, section_name)
...
Definition input_cp2k_kpoints.F:223
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:188
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:735
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:67
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:372
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:1292
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:440
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:511
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:567
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