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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 2000-2025 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_kpoints_section
64 USE input_cp2k_loc, ONLY: create_localize_section
65 USE input_cp2k_ls, ONLY: create_ls_scf_section
66 USE input_cp2k_poisson, ONLY: create_poisson_section
67 USE input_cp2k_print_dft, ONLY: create_print_dft_section
68 USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
69 USE input_cp2k_qs, ONLY: create_lrigpw_section,&
70 create_qs_section
71 USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
72 USE input_cp2k_scf, ONLY: create_scf_section
73 USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
74 USE input_cp2k_transport, ONLY: create_transport_section
75 USE input_cp2k_xas, ONLY: create_xas_section,&
76 create_xas_tdp_section
77 USE input_cp2k_xc, ONLY: create_xc_section
78 USE input_keyword_types, ONLY: keyword_create,&
79 keyword_release,&
80 keyword_type
81 USE input_section_types, ONLY: section_add_keyword,&
82 section_add_subsection,&
83 section_create,&
84 section_release,&
85 section_type
86 USE input_val_types, ONLY: char_t,&
87 integer_t,&
88 lchar_t,&
89 logical_t,&
90 real_t
91 USE kinds, ONLY: dp
92 USE physcon, ONLY: evolt,&
93 femtoseconds
94 USE pw_spline_utils, ONLY: no_precond,&
95 precond_spl3_1,&
96 precond_spl3_2,&
97 precond_spl3_3,&
98 precond_spl3_aint,&
99 precond_spl3_aint2
100 USE string_utilities, ONLY: s2a
101#include "./base/base_uses.f90"
102
103 IMPLICIT NONE
104 PRIVATE
105
106 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
107
108 PUBLIC :: create_dft_section
109 PUBLIC :: create_bsse_section
110 PUBLIC :: create_interp_section
111 PUBLIC :: create_mgrid_section
112
113CONTAINS
114
115! **************************************************************************************************
116!> \brief creates the dft section
117!> \param section the section to be created
118!> \author fawzi
119! **************************************************************************************************
120 SUBROUTINE create_dft_section(section)
121 TYPE(section_type), POINTER :: section
122
123 TYPE(keyword_type), POINTER :: keyword
124 TYPE(section_type), POINTER :: subsection
125
126 cpassert(.NOT. ASSOCIATED(section))
127 CALL section_create(section, __location__, name="DFT", &
128 description="Parameter needed by LCAO DFT programs", &
129 n_keywords=3, n_subsections=4, repeats=.false.)
130
131 NULLIFY (keyword)
132 CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
133 description="Name of the basis set file, may include a path", &
134 usage="BASIS_SET_FILE_NAME <FILENAME>", &
135 type_of_var=lchar_t, repeats=.true., &
136 default_lc_val="BASIS_SET", n_var=1)
137 CALL section_add_keyword(section, keyword)
138 CALL keyword_release(keyword)
139
140 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
141 description="Name of the pseudo potential file, may include a path", &
142 usage="POTENTIAL_FILE_NAME <FILENAME>", &
143 default_lc_val="POTENTIAL")
144 CALL section_add_keyword(section, keyword)
145 CALL keyword_release(keyword)
146
147 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
148 variants=["RESTART_FILE_NAME"], &
149 description="Name of the wavefunction restart file, may include a path."// &
150 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
151 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
152 type_of_var=lchar_t)
153 CALL section_add_keyword(section, keyword)
154 CALL keyword_release(keyword)
155
156 CALL keyword_create(keyword, __location__, &
157 name="UKS", &
158 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
159 "LSD", &
160 "SPIN_POLARIZED"), &
161 description="Requests a spin-polarized calculation using alpha "// &
162 "and beta orbitals, i.e. no spin restriction is applied", &
163 usage="LSD", &
164 default_l_val=.false., &
165 lone_keyword_l_val=.true.)
166 CALL section_add_keyword(section, keyword)
167 CALL keyword_release(keyword)
168 CALL keyword_create(keyword, __location__, &
169 name="ROKS", &
170 variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
171 description="Requests a restricted open Kohn-Sham calculation", &
172 usage="ROKS", &
173 default_l_val=.false., &
174 lone_keyword_l_val=.true.)
175 CALL section_add_keyword(section, keyword)
176 CALL keyword_release(keyword)
177 CALL keyword_create(keyword, __location__, &
178 name="MULTIPLICITY", &
179 variants=["MULTIP"], &
180 description="Two times the total spin plus one. "// &
181 "Specify 3 for a triplet, 4 for a quartet, "// &
182 "and so on. Default is 1 (singlet) for an "// &
183 "even number and 2 (doublet) for an odd number "// &
184 "of electrons.", &
185 usage="MULTIPLICITY 3", &
186 default_i_val=0) ! this default value is just a flag to get the above
187 CALL section_add_keyword(section, keyword)
188 CALL keyword_release(keyword)
189 CALL keyword_create(keyword, __location__, name="CHARGE", &
190 description="The total charge of the system", &
191 usage="CHARGE -1", &
192 default_i_val=0)
193 CALL section_add_keyword(section, keyword)
194 CALL keyword_release(keyword)
195
196 CALL keyword_create(keyword, __location__, &
197 name="PLUS_U_METHOD", &
198 description="Method employed for the calculation of the DFT+U contribution", &
199 repeats=.false., &
200 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
201 enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges], &
202 enum_desc=s2a("Method based on Lowdin population analysis "// &
203 "(computationally expensive, since the diagonalization of the "// &
204 "overlap matrix is required, but possibly more robust than Mulliken)", &
205 "Method based on Mulliken population analysis using the net AO and "// &
206 "overlap populations (computationally cheap method)", &
207 "Method based on Mulliken gross orbital populations (GOP)"), &
208 n_var=1, &
209 default_i_val=plus_u_mulliken, &
210 usage="PLUS_U_METHOD Lowdin")
211 CALL section_add_keyword(section, keyword)
212 CALL keyword_release(keyword)
213
214 CALL keyword_create(keyword, __location__, &
215 name="RELAX_MULTIPLICITY", &
216 variants=["RELAX_MULTIP"], &
217 description="Tolerance in Hartrees. Do not enforce the occupation "// &
218 "of alpha and beta MOs due to the initially "// &
219 "defined multiplicity, but rather follow the Aufbau principle. "// &
220 "A value greater than zero activates this option. "// &
221 "If alpha/beta MOs differ in energy less than this tolerance, "// &
222 "then alpha-MO occupation is preferred even if it is higher "// &
223 "in energy (within the tolerance). "// &
224 "Such spin-symmetry broken (spin-polarized) occupation is used "// &
225 "as SCF input, which (is assumed to) bias the SCF "// &
226 "towards a spin-polarized solution. "// &
227 "Thus, larger tolerance increases chances of ending up "// &
228 "with spin-polarization. "// &
229 "This option is only valid for unrestricted (i.e. spin polarised) "// &
230 "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
231 "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
232 "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
233 "and may raise errors when used with OT. "// &
234 "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
235 usage="RELAX_MULTIPLICITY 0.00001", &
236 repeats=.false., &
237 default_r_val=0.0_dp)
238 CALL section_add_keyword(section, keyword)
239 CALL keyword_release(keyword)
240
241 CALL keyword_create(keyword, __location__, name="SUBCELLS", &
242 description="Read the grid size for subcell generation in the construction of "// &
243 "neighbor lists.", usage="SUBCELLS 1.5", &
244 n_var=1, default_r_val=2.0_dp)
245 CALL section_add_keyword(section, keyword)
246 CALL keyword_release(keyword)
247
248 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
249 description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
250 "Options={small,medium,large,huge}", &
251 usage="AUTO_BASIS {basis_type} {basis_size}", &
252 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["X", "X"])
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, &
257 name="SURFACE_DIPOLE_CORRECTION", &
258 variants=s2a("SURFACE_DIPOLE", &
259 "SURF_DIP"), &
260 description="For slab calculations with asymmetric geometries, activate the correction of "// &
261 "the electrostatic potential with "// &
262 "by compensating for the surface dipole. Implemented only for slabs with normal "// &
263 "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
264 usage="SURF_DIP", &
265 default_l_val=.false., &
266 lone_keyword_l_val=.true., &
267 citations=[bengtsson1999])
268 CALL section_add_keyword(section, keyword)
269 CALL keyword_release(keyword)
270
271 CALL keyword_create(keyword, __location__, &
272 name="SURF_DIP_DIR", &
273 description="Cartesian axis parallel to surface normal.", &
274 enum_c_vals=s2a("X", "Y", "Z"), &
275 enum_i_vals=[1, 2, 3], &
276 enum_desc=s2a("Along x", "Along y", "Along z"), &
277 n_var=1, &
278 default_i_val=3, &
279 usage="SURF_DIP_DIR Z")
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, &
284 name="SURF_DIP_POS", &
285 description="This keyword assigns an user defined position in Angstroms "// &
286 "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
287 "The default value is -1.0_dp which appplies the correction at a position "// &
288 "that has minimum electron density on the grid.", &
289 usage="SURF_DIP_POS -1.0_dp", &
290 default_r_val=-1.0_dp)
291 CALL section_add_keyword(section, keyword)
292 CALL keyword_release(keyword)
293
294 CALL keyword_create(keyword, __location__, &
295 name="SURF_DIP_SWITCH", &
296 description="WARNING: Experimental feature under development that will help the "// &
297 "user to switch parameters to facilitate SCF convergence. In its current form the "// &
298 "surface dipole correction is switched off if the calculation does not converge in "// &
299 "(0.5*MAX_SCF + 1) outer_scf steps. "// &
300 "The default value is .FALSE.", &
301 usage="SURF_DIP_SWITCH .TRUE.", &
302 default_l_val=.false., &
303 lone_keyword_l_val=.true.)
304 CALL section_add_keyword(section, keyword)
305 CALL keyword_release(keyword)
306
307 CALL keyword_create(keyword, __location__, &
308 name="CORE_CORR_DIP", &
309 description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
310 "correction is switched on, presence of this keyword will adjust electron "// &
311 "density via MO occupation to reflect the total CORE_CORRECTION. "// &
312 "The default value is .FALSE.", &
313 usage="CORE_CORR_DIP .TRUE.", &
314 default_l_val=.false., &
315 lone_keyword_l_val=.true.)
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 CALL keyword_create(keyword, __location__, &
320 name="SORT_BASIS", &
321 description="Sort basis sets according to a certain criterion. ", &
322 enum_c_vals=s2a("DEFAULT", "EXP"), &
323 enum_i_vals=[basis_sort_default, basis_sort_zet], &
324 enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
325 default_i_val=basis_sort_default, &
326 usage="SORT_BASIS EXP")
327 CALL section_add_keyword(section, keyword)
328 CALL keyword_release(keyword)
329
330 NULLIFY (subsection)
331 CALL create_scf_section(subsection)
332 CALL section_add_subsection(section, subsection)
333 CALL section_release(subsection)
334
335 CALL create_ls_scf_section(subsection)
336 CALL section_add_subsection(section, subsection)
337 CALL section_release(subsection)
338
339 CALL create_almo_scf_section(subsection)
340 CALL section_add_subsection(section, subsection)
341 CALL section_release(subsection)
342
343 CALL create_kg_section(subsection)
344 CALL section_add_subsection(section, subsection)
345 CALL section_release(subsection)
346
347 CALL create_harris_section(subsection)
348 CALL section_add_subsection(section, subsection)
349 CALL section_release(subsection)
350
351 CALL create_ec_section(subsection)
352 CALL section_add_subsection(section, subsection)
353 CALL section_release(subsection)
354
355 CALL create_exstate_section(subsection)
356 CALL section_add_subsection(section, subsection)
357 CALL section_release(subsection)
358
359 CALL create_admm_section(subsection)
360 CALL section_add_subsection(section, subsection)
361 CALL section_release(subsection)
362
363 CALL create_qs_section(subsection)
364 CALL section_add_subsection(section, subsection)
365 CALL section_release(subsection)
366
367 CALL create_mgrid_section(subsection, create_subsections=.true.)
368 CALL section_add_subsection(section, subsection)
369 CALL section_release(subsection)
370
371 CALL create_xc_section(subsection)
372 CALL section_add_subsection(section, subsection)
373 CALL section_release(subsection)
374
375 CALL create_relativistic_section(subsection)
376 CALL section_add_subsection(section, subsection)
377 CALL section_release(subsection)
378
379 CALL create_sic_section(subsection)
380 CALL section_add_subsection(section, subsection)
381 CALL section_release(subsection)
382
383 CALL create_low_spin_roks_section(subsection)
384 CALL section_add_subsection(section, subsection)
385 CALL section_release(subsection)
386
387 CALL create_efield_section(subsection)
388 CALL section_add_subsection(section, subsection)
389 CALL section_release(subsection)
390
391 CALL create_per_efield_section(subsection)
392 CALL section_add_subsection(section, subsection)
393 CALL section_release(subsection)
394
395 CALL create_ext_pot_section(subsection)
396 CALL section_add_subsection(section, subsection)
397 CALL section_release(subsection)
398
399 CALL create_transport_section(subsection)
400 CALL section_add_subsection(section, subsection)
401 CALL section_release(subsection)
402
403 ! ZMP sections to include the external density or v_xc potential
404 CALL create_ext_den_section(subsection)
405 CALL section_add_subsection(section, subsection)
406 CALL section_release(subsection)
407
408 CALL create_ext_vxc_section(subsection)
409 CALL section_add_subsection(section, subsection)
410 CALL section_release(subsection)
411
412 CALL create_poisson_section(subsection)
413 CALL section_add_subsection(section, subsection)
414 CALL section_release(subsection)
415
416 CALL create_kpoints_section(subsection)
417 CALL section_add_subsection(section, subsection)
418 CALL section_release(subsection)
419
420 CALL create_implicit_solv_section(subsection)
421 CALL section_add_subsection(section, subsection)
422 CALL section_release(subsection)
423
424 CALL create_density_fitting_section(subsection)
425 CALL section_add_subsection(section, subsection)
426 CALL section_release(subsection)
427
428 CALL create_xas_section(subsection)
429 CALL section_add_subsection(section, subsection)
430 CALL section_release(subsection)
431
432 CALL create_xas_tdp_section(subsection)
433 CALL section_add_subsection(section, subsection)
434 CALL section_release(subsection)
435
436 CALL create_localize_section(subsection)
437 CALL section_add_subsection(section, subsection)
438 CALL section_release(subsection)
439
440 CALL create_rtp_section(subsection)
441 CALL section_add_subsection(section, subsection)
442 CALL section_release(subsection)
443
444 CALL create_print_dft_section(subsection)
445 CALL section_add_subsection(section, subsection)
446 CALL section_release(subsection)
447
448 CALL create_sccs_section(subsection)
449 CALL section_add_subsection(section, subsection)
450 CALL section_release(subsection)
451
452 CALL create_active_space_section(subsection)
453 CALL section_add_subsection(section, subsection)
454 CALL section_release(subsection)
455
456 CALL create_dft_smeagol_section(subsection)
457 CALL section_add_subsection(section, subsection)
458 CALL section_release(subsection)
459
460 CALL create_hairy_probes_section(subsection)
461 CALL section_add_subsection(section, subsection)
462 CALL section_release(subsection)
463
464 END SUBROUTINE create_dft_section
465
466! **************************************************************************************************
467!> \brief Hairy Probe DFT Model
468!> \param section ...
469!> \author Margherita Buraschi
470! **************************************************************************************************
471
472 SUBROUTINE create_hairy_probes_section(section)
473 TYPE(section_type), POINTER :: section
474
475 TYPE(keyword_type), POINTER :: keyword
476
477 NULLIFY (keyword)
478 cpassert(.NOT. ASSOCIATED(section))
479 CALL section_create(section, __location__, &
480 name="HAIRY_PROBES", &
481 description="Sets up a Hairy Probe calculation. ", &
482 n_keywords=0, n_subsections=0, repeats=.true.)
483
484 CALL keyword_create(keyword, __location__, &
485 name="_SECTION_PARAMETERS_", &
486 description="Controls the activation of hairy probe", &
487 usage="&HAIRY_PROBES ON", &
488 default_l_val=.false., &
489 lone_keyword_l_val=.true.)
490 CALL section_add_keyword(section, keyword)
491 CALL keyword_release(keyword)
492
493 CALL keyword_create(keyword, __location__, name="ATOM_IDS", &
494 description="Indexes of the atoms to which the probes are attached.", &
495 usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
496 type_of_var=integer_t, n_var=-1)
497 CALL section_add_keyword(section, keyword)
498 CALL keyword_release(keyword)
499
500 CALL keyword_create(keyword, __location__, name="T", &
501 description="Electronic temperature [K]", &
502 usage="T <REAL>", &
503 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
504 unit_str="K")
505 CALL section_add_keyword(section, keyword)
506 CALL keyword_release(keyword)
507
508 CALL keyword_create(keyword, __location__, name="MU", &
509 description="Chemical potential of the electrons in the probes [eV] ", &
510 usage="MU <REAL>", &
511 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
512 unit_str="eV")
513 CALL section_add_keyword(section, keyword)
514 CALL keyword_release(keyword)
515
516 CALL keyword_create(keyword, __location__, name="ALPHA", &
517 description="Parameter for solution probes ", &
518 usage="ALPHA <REAL>", &
519 default_r_val=1.0_dp)
520 CALL section_add_keyword(section, keyword)
521 CALL keyword_release(keyword)
522
523 CALL keyword_create(keyword, __location__, name="EPS_HP", &
524 description=" Tolerance for accuracy checks on occupation numbers "// &
525 "calculated using hair-probes. ", &
526 usage="EPS_HP <REAL>", &
527 default_r_val=1.0e-5_dp)
528 CALL section_add_keyword(section, keyword)
529 CALL keyword_release(keyword)
530 END SUBROUTINE create_hairy_probes_section
531!####################################################################################
532
533! **************************************************************************************************
534!> \brief Implicit Solvation Model
535!> \param section ...
536!> \author tlaino
537! **************************************************************************************************
538 SUBROUTINE create_implicit_solv_section(section)
539 TYPE(section_type), POINTER :: section
540
541 TYPE(keyword_type), POINTER :: keyword
542 TYPE(section_type), POINTER :: print_key, subsection
543
544 NULLIFY (keyword, subsection, print_key)
545 cpassert(.NOT. ASSOCIATED(section))
546 CALL section_create(section, __location__, name="SCRF", &
547 description="Adds an implicit solvation model to the DFT calculation."// &
548 " Know also as Self Consistent Reaction Field.", &
549 n_keywords=0, n_subsections=0, repeats=.false.)
550
551 CALL keyword_create(keyword, __location__, name="EPS_OUT", &
552 description="Value of the dielectric constant outside the sphere", &
553 usage="EPS_OUT <REAL>", &
554 default_r_val=1.0_dp)
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="LMAX", &
559 description="Maximum value of L used in the multipole expansion", &
560 usage="LMAX <INTEGER>", &
561 default_i_val=3)
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 CALL create_sphere_section(subsection)
566 CALL section_add_subsection(section, subsection)
567 CALL section_release(subsection)
568
569 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
570 description="Controls the printing basic info about the method", &
571 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
572 CALL section_add_subsection(section, print_key)
573 CALL section_release(print_key)
574
575 END SUBROUTINE create_implicit_solv_section
576
577! **************************************************************************************************
578!> \brief Create Sphere cavity
579!> \param section ...
580!> \author tlaino
581! **************************************************************************************************
582 SUBROUTINE create_sphere_section(section)
583 TYPE(section_type), POINTER :: section
584
585 TYPE(keyword_type), POINTER :: keyword
586 TYPE(section_type), POINTER :: subsection
587
588 NULLIFY (keyword, subsection)
589 cpassert(.NOT. ASSOCIATED(section))
590 CALL section_create(section, __location__, name="SPHERE", &
591 description="Treats the implicit solvent environment like a sphere", &
592 n_keywords=0, n_subsections=0, repeats=.false.)
593
594 CALL keyword_create(keyword, __location__, name="RADIUS", &
595 description="Value of the spherical cavity in the dielectric medium", &
596 usage="RADIUS <REAL>", &
597 unit_str="angstrom", &
598 type_of_var=real_t)
599 CALL section_add_keyword(section, keyword)
600 CALL keyword_release(keyword)
601
602 CALL create_center_section(subsection)
603 CALL section_add_subsection(section, subsection)
604 CALL section_release(subsection)
605
606 END SUBROUTINE create_sphere_section
607
608! **************************************************************************************************
609!> \brief ...
610!> \param section ...
611!> \author tlaino
612! **************************************************************************************************
613 SUBROUTINE create_center_section(section)
614 TYPE(section_type), POINTER :: section
615
616 TYPE(keyword_type), POINTER :: keyword
617
618 NULLIFY (keyword)
619 cpassert(.NOT. ASSOCIATED(section))
620 CALL section_create(section, __location__, name="CENTER", &
621 description="Defines the center of the sphere.", &
622 n_keywords=0, n_subsections=0, repeats=.false.)
623 CALL keyword_create(keyword, __location__, name="XYZ", &
624 description="Coordinates of the center of the sphere", &
625 usage="XYZ <REAL> <REAL> <REAL>", &
626 unit_str="angstrom", &
627 type_of_var=real_t, n_var=3)
628 CALL section_add_keyword(section, keyword)
629 CALL keyword_release(keyword)
630
631 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
632 description="Defines a list of atoms to define the center of the sphere", &
633 usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
634 type_of_var=integer_t, n_var=-1)
635 CALL section_add_keyword(section, keyword)
636 CALL keyword_release(keyword)
637
638 CALL keyword_create(keyword, __location__, name="WEIGHT_TYPE", &
639 description="Defines the weight used to define the center of the sphere"// &
640 " (if ATOM_LIST is provided)", &
641 usage="WEIGHT_TYPE (UNIT|MASS)", &
642 enum_c_vals=["UNIT", "MASS"], &
643 enum_i_vals=[weight_type_unit, weight_type_mass], &
644 default_i_val=weight_type_unit)
645 CALL section_add_keyword(section, keyword)
646 CALL keyword_release(keyword)
647
648 CALL keyword_create(keyword, __location__, name="FIXED", &
649 description="Specify if the center of the sphere should be fixed or"// &
650 " allowed to move", &
651 usage="FIXED <LOGICAL>", &
652 default_l_val=.true.)
653 CALL section_add_keyword(section, keyword)
654 CALL keyword_release(keyword)
655
656 END SUBROUTINE create_center_section
657
658! **************************************************************************************************
659!> \brief ...
660!> \param section ...
661! **************************************************************************************************
662 SUBROUTINE create_admm_section(section)
663 TYPE(section_type), POINTER :: section
664
665 TYPE(keyword_type), POINTER :: keyword
666
667 NULLIFY (keyword)
668 cpassert(.NOT. ASSOCIATED(section))
669 CALL section_create(section, __location__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
670 description="Parameters needed for the ADMM method.", &
671 n_keywords=1, n_subsections=1, repeats=.false., &
672 citations=[guidon2010])
673
674 CALL keyword_create( &
675 keyword, __location__, &
676 name="ADMM_TYPE", &
677 description="Type of ADMM (sort name) as refered in literature. "// &
678 "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
679 enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
680 enum_desc=s2a("No short name is used, use specific definitions (default)", &
681 "ADMM1 method from Guidon2010", &
682 "ADMM2 method from Guidon2010", &
683 "ADMMS method from Merlot2014", &
684 "ADMMP method from Merlot2014", &
685 "ADMMQ method from Merlot2014"), &
686 enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
687 default_i_val=no_admm_type, &
688 citations=[guidon2010, merlot2014])
689 CALL section_add_keyword(section, keyword)
690 CALL keyword_release(keyword)
691
692 CALL keyword_create( &
693 keyword, __location__, &
694 name="ADMM_PURIFICATION_METHOD", &
695 description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
696 enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
697 enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
698 do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
699 do_admm_purify_mcweeny, do_admm_purify_none_dm], &
700 enum_desc=s2a("Do not apply any purification", &
701 "Perform purification via general Cauchy representation", &
702 "Perform purification via Cauchy representation in occupied subspace", &
703 "Calculate MO derivatives via Cauchy representation by diagonalization", &
704 "Calculate MO derivatives via Cauchy representation by inversion", &
705 "Perform original McWeeny purification via matrix multiplications", &
706 "Do not apply any purification, works directly with density matrix"), &
707 default_i_val=do_admm_purify_mo_diag)
708 CALL section_add_keyword(section, keyword)
709 CALL keyword_release(keyword)
710
711 CALL keyword_create( &
712 keyword, __location__, &
713 name="METHOD", &
714 description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
715 enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
716 "CHARGE_CONSTRAINED_PROJECTION"), &
717 enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
718 do_admm_charge_constrained_projection], &
719 enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
720 "Construct auxiliary density from a blocked Fock matrix,"// &
721 " but use the original matrix for purification.", &
722 "Construct auxiliary density from a blocked Fock matrix.", &
723 "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
724 default_i_val=do_admm_basis_projection)
725 CALL section_add_keyword(section, keyword)
726 CALL keyword_release(keyword)
727
728 CALL keyword_create( &
729 keyword, __location__, &
730 name="EXCH_SCALING_MODEL", &
731 description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
732 enum_c_vals=s2a("NONE", "MERLOT"), &
733 enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
734 enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
735 "Exchange scaling according to Merlot (2014)"), &
736 default_i_val=do_admm_exch_scaling_none)
737 CALL section_add_keyword(section, keyword)
738 CALL keyword_release(keyword)
739
740 CALL keyword_create( &
741 keyword, __location__, &
742 name="EXCH_CORRECTION_FUNC", &
743 description="Exchange functional which is used for the ADMM correction. "// &
744 "LibXC implementations require linking with LibXC", &
745 enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
746 "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
747 enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
748 do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
749 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
750 do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
751 do_admm_aux_exch_func_sx_libxc], &
752 enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
753 "Use PBEX functional for exchange correction.", &
754 "No correction: X(D)-x(d)-> 0.", &
755 "Use OPTX functional for exchange correction.", &
756 "Use Becke88X functional for exchange correction.", &
757 "Use PBEX functional (LibXC implementation) for exchange correction.", &
758 "Use Becke88X functional (LibXC implementation) for exchange correction.", &
759 "Use OPTX functional (LibXC implementation) for exchange correction.", &
760 "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
761 "Use Slater X functional (LibXC where possible) for exchange correction."), &
762 default_i_val=do_admm_aux_exch_func_default)
763 CALL section_add_keyword(section, keyword)
764 CALL keyword_release(keyword)
765
766 CALL keyword_create(keyword, __location__, name="optx_a1", &
767 description="OPTX a1 coefficient", &
768 default_r_val=1.05151_dp)
769 CALL section_add_keyword(section, keyword)
770 CALL keyword_release(keyword)
771 CALL keyword_create(keyword, __location__, name="optx_a2", &
772 description="OPTX a2 coefficient", &
773 default_r_val=1.43169_dp)
774 CALL section_add_keyword(section, keyword)
775 CALL keyword_release(keyword)
776 CALL keyword_create(keyword, __location__, name="optx_gamma", &
777 description="OPTX gamma coefficient", &
778 default_r_val=0.006_dp)
779 CALL section_add_keyword(section, keyword)
780 CALL keyword_release(keyword)
781
782 CALL keyword_create(keyword, __location__, name="BLOCK_LIST", &
783 description="Specifies a list of atoms.", &
784 usage="BLOCK_LIST {integer} {integer} .. {integer}", &
785 n_var=-1, type_of_var=integer_t, repeats=.true.)
786 CALL section_add_keyword(section, keyword)
787 CALL keyword_release(keyword)
788
789 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
790 description="Define accuracy of DBCSR operations", &
791 usage="EPS_FILTER", default_r_val=0.0_dp)
792 CALL section_add_keyword(section, keyword)
793 CALL keyword_release(keyword)
794
795 END SUBROUTINE create_admm_section
796
797! **************************************************************************************************
798!> \brief ...
799!> \param section ...
800! **************************************************************************************************
801 SUBROUTINE create_density_fitting_section(section)
802 TYPE(section_type), POINTER :: section
803
804 TYPE(keyword_type), POINTER :: keyword
805 TYPE(section_type), POINTER :: print_key
806
807 NULLIFY (keyword, print_key)
808 cpassert(.NOT. ASSOCIATED(section))
809 CALL section_create(section, __location__, name="DENSITY_FITTING", &
810 description="Setup parameters for density fitting (Bloechl charges or density derived "// &
811 "atomic point charges (DDAPC) charges)", &
812 n_keywords=7, n_subsections=0, repeats=.false., &
813 citations=[blochl1995])
814
815 CALL keyword_create(keyword, __location__, name="NUM_GAUSS", &
816 description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
817 usage="NUM_GAUSS {integer}", &
818 n_var=1, type_of_var=integer_t, default_i_val=3)
819 CALL section_add_keyword(section, keyword)
820 CALL keyword_release(keyword)
821
822 CALL keyword_create(keyword, __location__, name="PFACTOR", &
823 description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
824 usage="PFACTOR {real}", &
825 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="MIN_RADIUS", &
830 description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
831 " obtained with the progression factor.", &
832 usage="MIN_RADIUS {real}", &
833 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
834 CALL section_add_keyword(section, keyword)
835 CALL keyword_release(keyword)
836
837 CALL keyword_create(keyword, __location__, name="RADII", &
838 description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
839 " of this keyword disables all other keywords of this section.", &
840 usage="RADII {real} {real} .. {real}", &
841 unit_str="angstrom", n_var=-1, type_of_var=real_t)
842 CALL section_add_keyword(section, keyword)
843 CALL keyword_release(keyword)
844
845 CALL keyword_create(keyword, __location__, name="GCUT", &
846 description="Cutoff for charge fit in G-space.", &
847 usage="GCUT {real}", &
848 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
849 CALL section_add_keyword(section, keyword)
850 CALL keyword_release(keyword)
851
852 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
853 description="Controls the printing of basic information during the run", &
854 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
855
856 CALL keyword_create(keyword, __location__, name="CONDITION_NUMBER", &
857 description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
858 usage="CONDITION_NUMBER <LOGICAL>", &
859 default_l_val=.false., lone_keyword_l_val=.true.)
860 CALL section_add_keyword(print_key, keyword)
861 CALL keyword_release(keyword)
862
863 CALL section_add_subsection(section, print_key)
864 CALL section_release(print_key)
865
866 END SUBROUTINE create_density_fitting_section
867
868! **************************************************************************************************
869!> \brief creates the input section for the relativistic part
870!> \param section the section to create
871!> \author jens
872! **************************************************************************************************
873 SUBROUTINE create_relativistic_section(section)
874 TYPE(section_type), POINTER :: section
875
876 TYPE(keyword_type), POINTER :: keyword
877
878 cpassert(.NOT. ASSOCIATED(section))
879 CALL section_create(section, __location__, name="relativistic", &
880 description="parameters needed and setup for relativistic calculations", &
881 n_keywords=5, n_subsections=0, repeats=.false.)
882
883 NULLIFY (keyword)
884
885 CALL keyword_create(keyword, __location__, name="method", &
886 description="type of relativistic correction used", &
887 usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
888 enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
889 enum_i_vals=[rel_none, rel_dkh, rel_zora], &
890 enum_desc=s2a("Use no relativistic correction", &
891 "Use Douglas-Kroll-Hess method", &
892 "Use ZORA method"))
893 CALL section_add_keyword(section, keyword)
894 CALL keyword_release(keyword)
895
896 CALL keyword_create(keyword, __location__, name="DKH_order", &
897 description="The order of the DKH transformation ", &
898 usage="DKH_order 2", default_i_val=2)
899 CALL section_add_keyword(section, keyword)
900 CALL keyword_release(keyword)
901
902 CALL keyword_create(keyword, __location__, name="ZORA_type", &
903 description="Type of ZORA method to be used", &
904 usage="ZORA_type scMP", default_i_val=rel_zora_full, &
905 enum_c_vals=s2a("FULL", "MP", "scMP"), &
906 enum_desc=s2a("Full ZORA method (not implemented)", &
907 "ZORA with atomic model potential", &
908 "Scaled ZORA with atomic model potential"), &
909 enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
910 CALL section_add_keyword(section, keyword)
911 CALL keyword_release(keyword)
912
913 CALL keyword_create(keyword, __location__, name="transformation", &
914 description="Type of DKH transformation", &
915 usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
916 enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
917 enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
918 enum_desc=s2a("Use full matrix transformation", &
919 "Use transformation blocked by molecule", &
920 "Use atomic blocks"))
921 CALL section_add_keyword(section, keyword)
922 CALL keyword_release(keyword)
923
924 CALL keyword_create(keyword, __location__, name="z_cutoff", &
925 description="The minimal atomic number considered for atom transformation", &
926 usage="z_cutoff 50", default_i_val=1)
927 CALL section_add_keyword(section, keyword)
928 CALL keyword_release(keyword)
929
930 CALL keyword_create(keyword, __location__, name="potential", &
931 description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
932 usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
933 enum_c_vals=s2a("FULL", "ERFC"), &
934 enum_i_vals=[rel_pot_full, rel_pot_erfc])
935 CALL section_add_keyword(section, keyword)
936 CALL keyword_release(keyword)
937
938 END SUBROUTINE create_relativistic_section
939
940! **************************************************************************************************
941!> \brief creates the KG section
942!> \param section ...
943!> \author Martin Haeufel [2012.07]
944! **************************************************************************************************
945 SUBROUTINE create_kg_section(section)
946 TYPE(section_type), POINTER :: section
947
948 TYPE(keyword_type), POINTER :: keyword
949 TYPE(section_type), POINTER :: print_key, subsection
950
951 cpassert(.NOT. ASSOCIATED(section))
952 CALL section_create(section, __location__, name="KG_METHOD", &
953 description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
954 " into molecular subunits", &
955 n_keywords=0, n_subsections=1, repeats=.false., &
956 citations=[iannuzzi2006, brelaz1979, andermatt2016])
957
958 NULLIFY (keyword, subsection, print_key)
959
960 ! add a XC section
961 CALL create_xc_section(subsection)
962 CALL section_add_subsection(section, subsection)
963 CALL section_release(subsection)
964
965 ! add LRI section
966 CALL create_lrigpw_section(subsection)
967 CALL section_add_subsection(section, subsection)
968 CALL section_release(subsection)
969
970 CALL keyword_create(keyword, __location__, name="COLORING_METHOD", &
971 description="Which algorithm to use for coloring.", &
972 usage="COLORING_METHOD GREEDY", &
973 default_i_val=kg_color_dsatur, &
974 enum_c_vals=s2a("DSATUR", "GREEDY"), &
975 enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
976 "Greedy, fast coloring, less accurate"), &
977 enum_i_vals=[kg_color_dsatur, kg_color_greedy])
978 CALL section_add_keyword(section, keyword)
979 CALL keyword_release(keyword)
980
981 CALL keyword_create(keyword, __location__, name="TNADD_METHOD", &
982 description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
983 usage="TNADD_METHOD ATOMIC", &
984 default_i_val=kg_tnadd_embed, &
985 enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
986 enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
987 "Use full embedding potential with RI density fitting", &
988 "Use sum of atomic model potentials", &
989 "Do not use kinetic energy embedding"), &
990 enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
991 CALL section_add_keyword(section, keyword)
992 CALL keyword_release(keyword)
993
994 CALL keyword_create(keyword, __location__, name="INTEGRATION_GRID", &
995 description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
996 usage="INTEGRATION_GRID MEDIUM", &
997 default_c_val="MEDIUM")
998 CALL section_add_keyword(section, keyword)
999 CALL keyword_release(keyword)
1000
1001 CALL section_create(subsection, __location__, name="PRINT", &
1002 description="Print section", &
1003 n_keywords=0, n_subsections=1, repeats=.false.)
1004
1005 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
1006 description="Controls the printing of the neighbor lists.", &
1007 print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1008
1009 CALL keyword_create(keyword, __location__, &
1010 name="SAB_ORB_FULL", &
1011 description="Activates the printing of the full orbital "// &
1012 "orbital neighbor lists.", &
1013 default_l_val=.false., &
1014 lone_keyword_l_val=.true.)
1015 CALL section_add_keyword(print_key, keyword)
1016 CALL keyword_release(keyword)
1017
1018 CALL keyword_create(keyword, __location__, &
1019 name="SAB_ORB_MOLECULAR", &
1020 description="Activates the printing of the orbital "// &
1021 "orbital neighbor lists for molecular subsets.", &
1022 default_l_val=.false., &
1023 lone_keyword_l_val=.true.)
1024 CALL section_add_keyword(print_key, keyword)
1025 CALL keyword_release(keyword)
1026
1027 CALL keyword_create(keyword, __location__, &
1028 name="SAC_KIN", &
1029 description="Activates the printing of the orbital "// &
1030 "atomic potential neighbor list.", &
1031 default_l_val=.false., &
1032 lone_keyword_l_val=.true.)
1033 CALL section_add_keyword(print_key, keyword)
1034 CALL keyword_release(keyword)
1035
1036 CALL section_add_subsection(subsection, print_key)
1037 CALL section_release(print_key)
1038
1039 CALL section_add_subsection(section, subsection)
1040 CALL section_release(subsection)
1041
1042 END SUBROUTINE create_kg_section
1043
1044! **************************************************************************************************
1045!> \brief Create the BSSE section for counterpoise correction
1046!> \param section the section to create
1047!> \author teo
1048! **************************************************************************************************
1049 SUBROUTINE create_bsse_section(section)
1050 TYPE(section_type), POINTER :: section
1051
1052 TYPE(keyword_type), POINTER :: keyword
1053 TYPE(section_type), POINTER :: subsection
1054
1055 cpassert(.NOT. ASSOCIATED(section))
1056 CALL section_create(section, __location__, name="BSSE", &
1057 description="This section is used to set up the BSSE calculation. "// &
1058 "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1059 "with the GHOST keyword specified, in addition to the other required fields.", &
1060 n_keywords=3, n_subsections=1, repeats=.false.)
1061
1062 NULLIFY (keyword, subsection)
1063 ! FRAGMENT SECTION
1064 CALL section_create(subsection, __location__, name="FRAGMENT", &
1065 description="Specify the atom number belonging to this fragment.", &
1066 n_keywords=2, n_subsections=0, repeats=.true.)
1067
1068 CALL keyword_create(keyword, __location__, name="LIST", &
1069 description="Specifies a list of atoms.", &
1070 usage="LIST {integer} {integer} .. {integer}", &
1071 repeats=.true., n_var=-1, type_of_var=integer_t)
1072 CALL section_add_keyword(subsection, keyword)
1073 CALL keyword_release(keyword)
1074
1075 CALL section_add_subsection(section, subsection)
1076 CALL section_release(subsection)
1077
1078 ! CONFIGURATION SECTION
1079 CALL section_create(subsection, __location__, name="CONFIGURATION", &
1080 description="Specify additional parameters for the combinatorial configurations. "// &
1081 "Use this section to manually specify charge and multiplicity of the fragments "// &
1082 "and their combinations.", &
1083 n_keywords=2, n_subsections=0, repeats=.true.)
1084
1085 CALL keyword_create(keyword, __location__, name="GLB_CONF", &
1086 description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1087 "1 specifies the respective fragment as used, 0 as unused.", &
1088 usage="GLB_CONF {integer} {integer} .. {integer}", &
1089 n_var=-1, type_of_var=integer_t)
1090 CALL section_add_keyword(subsection, keyword)
1091 CALL keyword_release(keyword)
1092
1093 CALL keyword_create(keyword, __location__, name="SUB_CONF", &
1094 description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1095 "1 specifies the respective fragment as real, 0 as ghost.", &
1096 usage="SUB_CONF {integer} {integer} .. {integer}", &
1097 n_var=-1, type_of_var=integer_t)
1098 CALL section_add_keyword(subsection, keyword)
1099 CALL keyword_release(keyword)
1100
1101 CALL keyword_create(keyword, __location__, &
1102 name="MULTIPLICITY", &
1103 variants=["MULTIP"], &
1104 description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1105 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1106 "even number and 2 (doublet) for an odd number of electrons.", &
1107 usage="MULTIPLICITY 3", &
1108 default_i_val=0) ! this default value is just a flag to get the above
1109 CALL section_add_keyword(subsection, keyword)
1110 CALL keyword_release(keyword)
1111
1112 CALL keyword_create(keyword, __location__, name="CHARGE", &
1113 description="The total charge for each fragment.", &
1114 usage="CHARGE -1", &
1115 default_i_val=0)
1116 CALL section_add_keyword(subsection, keyword)
1117 CALL keyword_release(keyword)
1118 CALL section_add_subsection(section, subsection)
1119 CALL section_release(subsection)
1120
1121 CALL section_create(subsection, __location__, name="FRAGMENT_ENERGIES", &
1122 description="This section contains the energies of the fragments already"// &
1123 " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1124 n_keywords=2, n_subsections=0, repeats=.true.)
1125 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1126 description="The energy computed for each fragment", repeats=.true., &
1127 usage="{REAL}", type_of_var=real_t)
1128 CALL section_add_keyword(subsection, keyword)
1129 CALL keyword_release(keyword)
1130 CALL section_add_subsection(section, subsection)
1131 CALL section_release(subsection)
1132
1133 CALL create_print_bsse_section(subsection)
1134 CALL section_add_subsection(section, subsection)
1135 CALL section_release(subsection)
1136
1137 END SUBROUTINE create_bsse_section
1138
1139! **************************************************************************************************
1140!> \brief Create the print bsse section
1141!> \param section the section to create
1142!> \author teo
1143! **************************************************************************************************
1144 SUBROUTINE create_print_bsse_section(section)
1145 TYPE(section_type), POINTER :: section
1146
1147 TYPE(section_type), POINTER :: print_key
1148
1149 cpassert(.NOT. ASSOCIATED(section))
1150 CALL section_create(section, __location__, name="print", &
1151 description="Section of possible print options in BSSE code.", &
1152 n_keywords=0, n_subsections=1, repeats=.false.)
1153
1154 NULLIFY (print_key)
1155 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1156 description="Controls the printing of information regarding the run.", &
1157 print_level=low_print_level, filename="__STD_OUT__")
1158 CALL section_add_subsection(section, print_key)
1159 CALL section_release(print_key)
1160
1161 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1162 description="Controls the dumping of the restart file during BSSE runs. "// &
1163 "By default the restart is updated after each configuration calculation is "// &
1164 "completed.", &
1165 print_level=silent_print_level, common_iter_levels=0, &
1166 add_last=add_last_numeric, filename="")
1167 CALL section_add_subsection(section, print_key)
1168 CALL section_release(print_key)
1169
1170 END SUBROUTINE create_print_bsse_section
1171
1172! **************************************************************************************************
1173!> \brief input section for optional parameters for RIGPW
1174!> \param section the section to create
1175!> \author JGH [06.2017]
1176! **************************************************************************************************
1177 SUBROUTINE create_rigpw_section(section)
1178 TYPE(section_type), POINTER :: section
1179
1180 cpassert(.NOT. ASSOCIATED(section))
1181 CALL section_create(section, __location__, name="RIGPW", &
1182 description="This section specifies optional parameters for RIGPW.", &
1183 n_keywords=1, n_subsections=0, repeats=.false.)
1184
1185! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1186! description="Specifies whether to calculate the inverse or the "// &
1187! "pseudoinverse of the overlap matrix of the auxiliary "// &
1188! "basis set. Calculating the pseudoinverse is necessary "// &
1189! "for very large auxiliary basis sets, but more expensive. "// &
1190! "Using the pseudoinverse, consistent forces are not "// &
1191! "guaranteed yet.", &
1192! usage="RI_OVERLAP_MATRIX INVERSE", &
1193! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1194! "AUTOSELECT"), &
1195! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1196! "Calculate the pseuodinverse of the overlap matrix "// &
1197! "using singular value decomposition.", &
1198! "Calculate the pseudoinverse of the overlap matrix "// &
1199! "by prior diagonalization.", &
1200! "Choose automatically for each pair whether to "// &
1201! "calculate the inverse or pseudoinverse based on the "// &
1202! "condition number of the overlap matrix for each pair. "// &
1203! "Calculating the pseudoinverse is much more expensive."), &
1204! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1205! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1206! default_i_val=do_lri_inv)
1207! CALL section_add_keyword(section, keyword)
1208! CALL keyword_release(keyword)
1209
1210 END SUBROUTINE create_rigpw_section
1211
1212! **************************************************************************************************
1213!> \brief creates the multigrid
1214!> \param section input section to create
1215!> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1216!> should be created
1217!> \author fawzi
1218! **************************************************************************************************
1219 SUBROUTINE create_mgrid_section(section, create_subsections)
1220 TYPE(section_type), POINTER :: section
1221 LOGICAL, INTENT(in) :: create_subsections
1222
1223 TYPE(keyword_type), POINTER :: keyword
1224 TYPE(section_type), POINTER :: subsection
1225
1226 cpassert(.NOT. ASSOCIATED(section))
1227 CALL section_create(section, __location__, name="mgrid", &
1228 description="multigrid information", &
1229 n_keywords=5, n_subsections=1, repeats=.false.)
1230 NULLIFY (keyword)
1231 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1232 description="The number of multigrids to use", &
1233 usage="ngrids 1", default_i_val=4)
1234 CALL section_add_keyword(section, keyword)
1235 CALL keyword_release(keyword)
1236
1237 CALL keyword_create(keyword, __location__, name="cutoff", &
1238 description="The cutoff of the finest grid level. Default value for "// &
1239 "SE or DFTB calculation is 1.0 [Ry].", &
1240 usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
1241 unit_str="Ry"), n_var=1, unit_str="Ry")
1242 CALL section_add_keyword(section, keyword)
1243 CALL keyword_release(keyword)
1244
1245 CALL keyword_create(keyword, __location__, name="progression_factor", &
1246 description="Factor used to find the cutoff of the multigrids that"// &
1247 " where not given explicitly", &
1248 usage="progression_factor <integer>", default_r_val=3._dp)
1249 CALL section_add_keyword(section, keyword)
1250 CALL keyword_release(keyword)
1251
1252 CALL keyword_create(keyword, __location__, name="commensurate", &
1253 description="If the grids should be commensurate. If true overrides "// &
1254 "the progression factor and the cutoffs of the sub grids", &
1255 usage="commensurate", default_l_val=.false., &
1256 lone_keyword_l_val=.true.)
1257 CALL section_add_keyword(section, keyword)
1258 CALL keyword_release(keyword)
1259
1260 CALL keyword_create(keyword, __location__, name="realspace", &
1261 description="If both rho and rho_gspace are needed ", &
1262 usage="realspace", default_l_val=.false., &
1263 lone_keyword_l_val=.true.)
1264 CALL section_add_keyword(section, keyword)
1265 CALL keyword_release(keyword)
1266
1267 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1268 variants=["RELATIVE_CUTOFF"], &
1269 description="Determines the grid at which a Gaussian is mapped,"// &
1270 " giving the cutoff used for a gaussian with alpha=1."// &
1271 " A value 50+-10Ry might be required for highly accurate results,"// &
1272 " Or for simulations with a variable cell."// &
1273 " Versions prior to 2.3 used a default of 30Ry.", &
1274 usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1275 unit_str="Ry")
1276 CALL section_add_keyword(section, keyword)
1277 CALL keyword_release(keyword)
1278
1279 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1280 description="Activate a manual setting of the multigrids", &
1281 usage="MULTIGRID_SET", default_l_val=.false.)
1282 CALL section_add_keyword(section, keyword)
1283 CALL keyword_release(keyword)
1284
1285 CALL keyword_create(keyword, __location__, &
1286 name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1287 description="Skips load balancing on distributed multigrids. "// &
1288 "Memory usage is O(p) so may be used "// &
1289 "for all but the very largest runs.", &
1290 usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1291 default_l_val=.false., &
1292 lone_keyword_l_val=.true.)
1293! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1294! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1295! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1296! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1297
1298 CALL section_add_keyword(section, keyword)
1299 CALL keyword_release(keyword)
1300
1301 CALL keyword_create(keyword, __location__, name="MULTIGRID_CUTOFF", &
1302 variants=["CUTOFF_LIST"], &
1303 description="List of cutoff values to set up multigrids manually", &
1304 usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1305 n_var=-1, &
1306 type_of_var=real_t, &
1307 unit_str="Ry")
1308 CALL section_add_keyword(section, keyword)
1309 CALL keyword_release(keyword)
1310
1311 IF (create_subsections) THEN
1312 NULLIFY (subsection)
1313 CALL create_rsgrid_section(subsection)
1314 CALL section_add_subsection(section, subsection)
1315 CALL section_release(subsection)
1316
1317 NULLIFY (subsection)
1318 CALL create_interp_section(subsection)
1319 CALL section_add_subsection(section, subsection)
1320 CALL section_release(subsection)
1321 END IF
1322 END SUBROUTINE create_mgrid_section
1323
1324! **************************************************************************************************
1325!> \brief creates the interpolation section
1326!> \param section ...
1327!> \author tlaino
1328! **************************************************************************************************
1329 SUBROUTINE create_interp_section(section)
1330 TYPE(section_type), POINTER :: section
1331
1332 TYPE(keyword_type), POINTER :: keyword
1333 TYPE(section_type), POINTER :: print_key
1334
1335 cpassert(.NOT. ASSOCIATED(section))
1336 CALL section_create(section, __location__, name="interpolator", &
1337 description="kind of interpolation used between the multigrids", &
1338 n_keywords=5, n_subsections=0, repeats=.false.)
1339
1340 NULLIFY (keyword, print_key)
1341
1342 CALL keyword_create(keyword, __location__, name="kind", &
1343 description="the interpolator to use", &
1344 usage="kind spline3", &
1345 default_i_val=pw_interp, &
1346 enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1347 enum_i_vals=[pw_interp, &
1348 spline3_nopbc_interp, spline3_pbc_interp])
1349 CALL section_add_keyword(section, keyword)
1350 CALL keyword_release(keyword)
1351
1352 CALL keyword_create(keyword, __location__, name="safe_computation", &
1353 description="if a non unrolled calculation is to be performed in parallel", &
1354 usage="safe_computation OFF", &
1355 default_l_val=.false., &
1356 lone_keyword_l_val=.true.)
1357 CALL section_add_keyword(section, keyword)
1358 CALL keyword_release(keyword)
1359
1360 CALL keyword_create(keyword, __location__, name="aint_precond", &
1361 description="the approximate inverse to use to get the starting point"// &
1362 " for the linear solver of the spline3 methods", &
1363 usage="aint_precond copy", &
1364 default_i_val=precond_spl3_aint, &
1365 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1366 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1367 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1368 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1369 CALL section_add_keyword(section, keyword)
1370 CALL keyword_release(keyword)
1371
1372 CALL keyword_create(keyword, __location__, name="precond", &
1373 description="The preconditioner used"// &
1374 " for the linear solver of the spline3 methods", &
1375 usage="PRECOND copy", &
1376 default_i_val=precond_spl3_3, &
1377 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1378 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1379 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1380 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1381 CALL section_add_keyword(section, keyword)
1382 CALL keyword_release(keyword)
1383
1384 CALL keyword_create(keyword, __location__, name="eps_x", &
1385 description="accuracy on the solution for spline3 the interpolators", &
1386 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1387 CALL section_add_keyword(section, keyword)
1388 CALL keyword_release(keyword)
1389
1390 CALL keyword_create(keyword, __location__, name="eps_r", &
1391 description="accuracy on the residual for spline3 the interpolators", &
1392 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1393 CALL section_add_keyword(section, keyword)
1394 CALL keyword_release(keyword)
1395
1396 CALL keyword_create(keyword, __location__, name="max_iter", &
1397 variants=['maxiter'], &
1398 description="the maximum number of iterations", &
1399 usage="max_iter 200", default_i_val=100)
1400 CALL section_add_keyword(section, keyword)
1401 CALL keyword_release(keyword)
1402
1403 NULLIFY (print_key)
1404 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1405 description="if convergence information about the linear solver"// &
1406 " of the spline methods should be printed", &
1407 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1408 each_iter_values=[10], filename="__STD_OUT__", &
1409 add_last=add_last_numeric)
1410 CALL section_add_subsection(section, print_key)
1411 CALL section_release(print_key)
1412
1413 END SUBROUTINE create_interp_section
1414
1415! **************************************************************************************************
1416!> \brief creates the sic (self interaction correction) section
1417!> \param section ...
1418!> \author fawzi
1419! **************************************************************************************************
1420 SUBROUTINE create_sic_section(section)
1421 TYPE(section_type), POINTER :: section
1422
1423 TYPE(keyword_type), POINTER :: keyword
1424
1425 cpassert(.NOT. ASSOCIATED(section))
1426 CALL section_create(section, __location__, name="sic", &
1427 description="parameters for the self interaction correction", &
1428 n_keywords=6, n_subsections=0, repeats=.false., &
1429 citations=[vandevondele2005b, perdew1981, avezac2005])
1430
1431 NULLIFY (keyword)
1432
1433 CALL keyword_create(keyword, __location__, name="SIC_SCALING_A", &
1434 description="Scaling of the coulomb term in sic [experimental]", &
1435 usage="SIC_SCALING_A 0.5", &
1436 citations=[vandevondele2005b], &
1437 default_r_val=1.0_dp)
1438 CALL section_add_keyword(section, keyword)
1439 CALL keyword_release(keyword)
1440
1441 CALL keyword_create(keyword, __location__, name="SIC_SCALING_B", &
1442 description="Scaling of the xc term in sic [experimental]", &
1443 usage="SIC_SCALING_B 0.5", &
1444 citations=[vandevondele2005b], &
1445 default_r_val=1.0_dp)
1446 CALL section_add_keyword(section, keyword)
1447 CALL keyword_release(keyword)
1448
1449 CALL keyword_create(keyword, __location__, name="SIC_METHOD", &
1450 description="Method used to remove the self interaction", &
1451 usage="SIC_METHOD MAURI_US", &
1452 default_i_val=sic_none, &
1453 enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1454 enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1455 enum_desc=s2a("Do not apply a sic correction", &
1456 "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1457 " on the spin density / doublet unpaired orbital", &
1458 "Employ a (scaled) Perdew-Zunger expression"// &
1459 " on the spin density / doublet unpaired orbital", &
1460 "The average density correction", &
1461 "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1462 citations=[vandevondele2005b, perdew1981, avezac2005])
1463 CALL section_add_keyword(section, keyword)
1464 CALL keyword_release(keyword)
1465
1466 CALL keyword_create(keyword, __location__, name="ORBITAL_SET", &
1467 description="Type of orbitals treated with the SIC", &
1468 usage="ORBITAL_SET ALL", &
1469 default_i_val=sic_list_unpaired, &
1470 enum_c_vals=s2a("UNPAIRED", "ALL"), &
1471 enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1472 "correction for all orbitals, requires a LSD or ROKS calculation"), &
1473 enum_i_vals=[sic_list_unpaired, sic_list_all])
1474 CALL section_add_keyword(section, keyword)
1475 CALL keyword_release(keyword)
1476
1477 END SUBROUTINE create_sic_section
1478
1479! **************************************************************************************************
1480!> \brief creates the low spin roks section
1481!> \param section ...
1482!> \author Joost VandeVondele
1483! **************************************************************************************************
1484 SUBROUTINE create_low_spin_roks_section(section)
1485 TYPE(section_type), POINTER :: section
1486
1487 TYPE(keyword_type), POINTER :: keyword
1488
1489 cpassert(.NOT. ASSOCIATED(section))
1490 CALL section_create(section, __location__, name="LOW_SPIN_ROKS", &
1491 description="Specify the details of the low spin ROKS method. "// &
1492 "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1493 " with a energy scaling factor, and a prescription of the spin state.", &
1494 n_keywords=6, n_subsections=0, repeats=.false.)
1495
1496 NULLIFY (keyword)
1497 CALL keyword_create(keyword, __location__, name="ENERGY_SCALING", &
1498 description="The scaling factors for each term added to the total energy. "// &
1499 "This list should contain one number for each term added to the total energy.", &
1500 usage="ENERGY_SCALING 1.0 -1.0 ", &
1501 n_var=-1, type_of_var=real_t, repeats=.false.)
1502 CALL section_add_keyword(section, keyword)
1503 CALL keyword_release(keyword)
1504 CALL keyword_create( &
1505 keyword, __location__, name="SPIN_CONFIGURATION", &
1506 description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1507 "This keyword should be repeated, each repetition corresponding to an additional term.", &
1508 usage="SPIN_CONFIGURATION 1 2", &
1509 n_var=-1, type_of_var=integer_t, repeats=.true.)
1510 CALL section_add_keyword(section, keyword)
1511 CALL keyword_release(keyword)
1512
1513 END SUBROUTINE create_low_spin_roks_section
1514
1515! **************************************************************************************************
1516!> \brief ...
1517!> \param section ...
1518! **************************************************************************************************
1519 SUBROUTINE create_rtp_section(section)
1520 TYPE(section_type), POINTER :: section
1521
1522 TYPE(keyword_type), POINTER :: keyword
1523 TYPE(section_type), POINTER :: print_key, print_section, subsection
1524
1525 NULLIFY (keyword)
1526 cpassert(.NOT. ASSOCIATED(section))
1527 CALL section_create(section, __location__, name="REAL_TIME_PROPAGATION", &
1528 description="Parameters needed to set up the real time propagation"// &
1529 " for the electron dynamics. This currently works only in the NVE ensemble.", &
1530 n_keywords=4, n_subsections=4, repeats=.false., &
1531 citations=[kunert2003, andermatt2016])
1532
1533 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1534 description="Maximal number of iterations for the self consistent propagator loop.", &
1535 usage="MAX_ITER 10", &
1536 default_i_val=10)
1537 CALL section_add_keyword(section, keyword)
1538 CALL keyword_release(keyword)
1539
1540 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1541 description="Convergence criterion for the self consistent propagator loop.", &
1542 usage="EPS_ITER 1.0E-5", &
1543 default_r_val=1.0e-7_dp)
1544 CALL section_add_keyword(section, keyword)
1545 CALL keyword_release(keyword)
1546
1547 CALL keyword_create(keyword, __location__, name="ASPC_ORDER", &
1548 description="Speciefies how many steps will be used for extrapolation. "// &
1549 "One will be always used which is means X(t+dt)=X(t)", &
1550 usage="ASPC_ORDER 3", &
1551 default_i_val=3)
1552 CALL section_add_keyword(section, keyword)
1553 CALL keyword_release(keyword)
1554
1555 CALL keyword_create(keyword, __location__, name="MAT_EXP", &
1556 description="Which method should be used to calculate the exponential"// &
1557 " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1558 "and ARNOLDI otherwise.", &
1559 usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1560 enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1561 enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1562 enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1563 " with a taylor expansion of the exponential.", &
1564 "uses scaling and squaring together with the pade approximation", &
1565 "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1566 "combination with Crank Nicholson or density propagation", &
1567 "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1568 " only works for density propagation", &
1569 "Uses diagonalisation of the exponent matrices to determine the "// &
1570 "matrix exponential exactly. Only implemented for GWBSE."))
1571 CALL section_add_keyword(section, keyword)
1572 CALL keyword_release(keyword)
1573
1574 CALL keyword_create(keyword, __location__, name="DENSITY_PROPAGATION", &
1575 description="The density matrix is propagated instead of the molecular orbitals. "// &
1576 "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1577 "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1578 usage="DENSITY_PROPAGATION .TRUE.", &
1579 default_l_val=.false., lone_keyword_l_val=.true.)
1580 CALL section_add_keyword(section, keyword)
1581 CALL keyword_release(keyword)
1582
1583 CALL keyword_create(keyword, __location__, name="SC_CHECK_START", &
1584 description="Speciefies how many iteration steps will be done without "// &
1585 "a check for self consistency. Can save some time in big calculations.", &
1586 usage="SC_CHECK_START 3", &
1587 default_i_val=0)
1588 CALL section_add_keyword(section, keyword)
1589 CALL keyword_release(keyword)
1590
1591 CALL keyword_create(keyword, __location__, name="EXP_ACCURACY", &
1592 description="Accuracy for the taylor and pade approximation. "// &
1593 "This is only an upper bound bound since the norm used for the guess "// &
1594 "is an upper bound for the needed one.", &
1595 usage="EXP_ACCURACY 1.0E-6", &
1596 default_r_val=1.0e-9_dp)
1597 CALL section_add_keyword(section, keyword)
1598 CALL keyword_release(keyword)
1599
1600 CALL keyword_create(keyword, __location__, name="PROPAGATOR", &
1601 description="Which propagator should be used for the orbitals", &
1602 usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1603 enum_c_vals=s2a("ETRS", "CN", "EM"), &
1604 enum_i_vals=[do_etrs, do_cn, do_em], &
1605 enum_desc=s2a("enforced time reversible symmetry", &
1606 "Crank Nicholson propagator", &
1607 "Exponential midpoint propagator"))
1608 CALL section_add_keyword(section, keyword)
1609 CALL keyword_release(keyword)
1610
1611 CALL keyword_create(keyword, __location__, name="INITIAL_WFN", &
1612 description="Controls the initial WFN used for propagation. "// &
1613 "Note that some energy contributions may not be "// &
1614 "initialized in the restart cases, for instance "// &
1615 "electronic entropy energy in the case of smearing.", &
1616 usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1617 enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1618 enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1619 enum_desc=s2a("An SCF run is performed to get the initial state.", &
1620 "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1621 " if electronic constraints or restraints are used in the previous calculation, "// &
1622 "since these do not work in the rtp scheme.", &
1623 "use the wavefunction of a real time propagation/ehrenfest run"))
1624 CALL section_add_keyword(section, keyword)
1625 CALL keyword_release(keyword)
1626
1627 CALL keyword_create(keyword, __location__, name="APPLY_WFN_MIX_INIT_RESTART", &
1628 description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1629 "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1630 "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1631 "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1632 "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1633 "apply the mixing defined in the WFN_MIX section. Default is False.", &
1634 usage="APPLY_WFN_MIX_INIT_RESTART", &
1635 default_l_val=.false., lone_keyword_l_val=.true.)
1636 CALL section_add_keyword(section, keyword)
1637 CALL keyword_release(keyword)
1638
1639 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE", &
1640 description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1641 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1642 usage="APPLY_DELTA_PULSE", &
1643 default_l_val=.false., lone_keyword_l_val=.true.)
1644 CALL section_add_keyword(section, keyword)
1645 CALL keyword_release(keyword)
1646
1647 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE_MAG", &
1648 description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1649 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1650 usage="APPLY_DELTA_PULSE_MAG", &
1651 default_l_val=.false., lone_keyword_l_val=.true.)
1652 CALL section_add_keyword(section, keyword)
1653 CALL keyword_release(keyword)
1654
1655 CALL keyword_create(keyword, __location__, name="VELOCITY_GAUGE", &
1656 description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1657 " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1658 " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1659 usage="VELOCITY_GAUGE T", &
1660 default_l_val=.false., lone_keyword_l_val=.true.)
1661 CALL section_add_keyword(section, keyword)
1662 CALL keyword_release(keyword)
1663
1664 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG", &
1665 description="Define gauge origin for magnetic perturbation", &
1666 usage="GAUGE_ORIG COM", &
1667 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1668 enum_desc=s2a("Use Center of Mass", &
1669 "Use Center of Atomic Charges", &
1670 "Use User Defined Point (Keyword:REF_POINT)", &
1671 "Use Origin of Coordinate System"), &
1672 enum_i_vals=[use_mom_ref_com, &
1673 use_mom_ref_coac, &
1674 use_mom_ref_user, &
1675 use_mom_ref_zero], &
1676 default_i_val=use_mom_ref_com)
1677 CALL section_add_keyword(section, keyword)
1678 CALL keyword_release(keyword)
1679
1680 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG_MANUAL", &
1681 description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1682 usage="GAUGE_ORIG_MANUAL x y z", &
1683 repeats=.false., &
1684 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1685 type_of_var=real_t, &
1686 unit_str='bohr')
1687 CALL section_add_keyword(section, keyword)
1688 CALL keyword_release(keyword)
1689
1690 CALL keyword_create(keyword, __location__, name="VG_COM_NL", &
1691 description="apply gauge transformed non-local potential term"// &
1692 " only affects VELOCITY_GAUGE=.TRUE.", &
1693 usage="VG_COM_NL T", &
1694 default_l_val=.true., lone_keyword_l_val=.true.)
1695 CALL section_add_keyword(section, keyword)
1696 CALL keyword_release(keyword)
1697
1698 CALL keyword_create(keyword, __location__, name="COM_NL", &
1699 description="Include non-local commutator for periodic delta pulse."// &
1700 " only affects PERIODIC=.TRUE.", &
1701 usage="COM_NL", &
1702 default_l_val=.true., lone_keyword_l_val=.true.)
1703 CALL section_add_keyword(section, keyword)
1704 CALL keyword_release(keyword)
1705
1706 CALL keyword_create(keyword, __location__, name="LEN_REP", &
1707 description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1708 " This corresponds to a 1st order perturbation in the length gauge."// &
1709 " Note that this is NOT compatible with a periodic calculation!"// &
1710 " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1711 usage="LEN_REP T", &
1712 default_l_val=.false., lone_keyword_l_val=.true.)
1713 CALL section_add_keyword(section, keyword)
1714 CALL keyword_release(keyword)
1715
1716 CALL keyword_create(keyword, __location__, name="PERIODIC", &
1717 description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1718 " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1719 " the initial wfn with the velocity operator as perturbation."// &
1720 " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1721 " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1722 " and not for restarts (RT_RESTART).", &
1723 usage="PERIODIC", &
1724 default_l_val=.true., lone_keyword_l_val=.true.)
1725 CALL section_add_keyword(section, keyword)
1726 CALL keyword_release(keyword)
1727
1728 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_DIRECTION", &
1729 description="Direction of the applied electric field. The k vector is given as"// &
1730 " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1731 " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1732 " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1733 usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1734 type_of_var=integer_t)
1735 CALL section_add_keyword(section, keyword)
1736 CALL keyword_release(keyword)
1737
1738 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_SCALE", &
1739 description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1740 " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1741 " applied electric field in atomic units.", &
1742 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1743 CALL section_add_keyword(section, keyword)
1744 CALL keyword_release(keyword)
1745
1746 CALL keyword_create(keyword, __location__, name="HFX_BALANCE_IN_CORE", &
1747 description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1748 " of the integrals, balanced with respect to the in core steps.", &
1749 usage="HFX_BALANCE_IN_CORE", &
1750 default_l_val=.false., lone_keyword_l_val=.true.)
1751 CALL section_add_keyword(section, keyword)
1752 CALL keyword_release(keyword)
1753
1754 CALL keyword_create(keyword, __location__, name="MCWEENY_MAX_ITER", &
1755 description="Determines the maximum amount of McWeeny steps used after each converged"// &
1756 " step in density propagation", &
1757 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1758 CALL section_add_keyword(section, keyword)
1759 CALL keyword_release(keyword)
1760
1761 CALL keyword_create( &
1762 keyword, __location__, name="ACCURACY_REFINEMENT", &
1763 description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1764 " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1765 " reduced for these calculations.", &
1766 usage="ACCURACY_REFINEMENT", default_i_val=100)
1767 CALL section_add_keyword(section, keyword)
1768 CALL keyword_release(keyword)
1769
1770 CALL keyword_create(keyword, __location__, name="MCWEENY_EPS", &
1771 description="Threshold after which McWeeny is terminated", &
1772 usage="MCWEENY_EPS 0.00001", &
1773 default_r_val=0.0_dp)
1774 CALL section_add_keyword(section, keyword)
1775 CALL keyword_release(keyword)
1776
1777 NULLIFY (print_section)
1778 CALL section_create(print_section, __location__, name="PRINT", &
1779 description="Section of possible print options for an RTP runs", &
1780 repeats=.false.)
1781
1782 NULLIFY (print_key)
1783 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1784 description="Controls the printing within real time propagation and Eherenfest dynamics", &
1785 print_level=low_print_level, filename="__STD_OUT__")
1786 CALL section_add_subsection(print_section, print_key)
1787 CALL section_release(print_key)
1788
1789 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1790 description="Controls the dumping of the MO restart file during rtp. "// &
1791 "By default keeps a short history of three restarts. "// &
1792 "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1793 "density matrix.", &
1794 print_level=low_print_level, common_iter_levels=3, &
1795 each_iter_names=s2a("MD"), each_iter_values=[20], &
1796 add_last=add_last_numeric, filename="RESTART")
1797 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1798 description="Specifies the maximum number of backup copies.", &
1799 usage="BACKUP_COPIES {int}", &
1800 default_i_val=1)
1801 CALL section_add_keyword(print_key, keyword)
1802 CALL keyword_release(keyword)
1803 CALL section_add_subsection(print_section, print_key)
1804 CALL section_release(print_key)
1805
1806 CALL cp_print_key_section_create(print_key, __location__, "RESTART_HISTORY", &
1807 description="Dumps unique MO restart files during the run keeping all of them. "// &
1808 "In density propagation it dumps the density matrix instead", &
1809 print_level=low_print_level, common_iter_levels=0, &
1810 each_iter_names=s2a("MD"), &
1811 each_iter_values=[500], &
1812 filename="RESTART")
1813 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1814 description="Specifies the maximum number of backup copies.", &
1815 usage="BACKUP_COPIES {int}", &
1816 default_i_val=1)
1817 CALL section_add_keyword(print_key, keyword)
1818 CALL keyword_release(keyword)
1819 CALL section_add_subsection(print_section, print_key)
1820 CALL section_release(print_key)
1821
1822 CALL cp_print_key_section_create(print_key, __location__, "FIELD", &
1823 description="Print the time-dependent field applied during an EMD simulation in "// &
1824 "atomic unit.", &
1825 print_level=high_print_level, common_iter_levels=-1, &
1826 each_iter_names=s2a("MD"), &
1827 each_iter_values=[1], &
1828 filename="applied_field")
1829 CALL section_add_subsection(print_section, print_key)
1830 CALL section_release(print_key)
1831
1832 CALL create_projection_rtp_section(print_key)
1833 CALL section_add_subsection(print_section, print_key)
1834 CALL section_release(print_key)
1835
1836 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_INT", &
1837 description="Print the integral of the current density (only if the"// &
1838 " imaginary part of the density is NOT zero.", &
1839 print_level=high_print_level, common_iter_levels=1, &
1840 each_iter_names=s2a("MD"), &
1841 each_iter_values=[1], &
1842 filename="rtp_j_int")
1843 CALL section_add_subsection(print_section, print_key)
1844 CALL section_release(print_key)
1845
1846 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
1847 description="Print the current during an EMD simulation to cube files.", &
1848 print_level=high_print_level, common_iter_levels=0, &
1849 each_iter_names=s2a("MD"), &
1850 each_iter_values=[20], &
1851 filename="current")
1852 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1853 description="Specifies the maximum number of backup copies.", &
1854 usage="BACKUP_COPIES {int}", &
1855 default_i_val=1)
1856 CALL section_add_keyword(print_key, keyword)
1857 CALL keyword_release(keyword)
1858 CALL keyword_create(keyword, __location__, name="STRIDE", &
1859 description="The stride (X,Y,Z) used to write the cube file "// &
1860 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1861 " 1 number valid for all components.", &
1862 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1863 CALL section_add_keyword(print_key, keyword)
1864 CALL keyword_release(keyword)
1865
1866 CALL section_add_subsection(print_section, print_key)
1867 CALL section_release(print_key)
1868
1869 ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1870 CALL cp_print_key_section_create(print_key, __location__, "DENSITY_MATRIX", &
1871 description="Prints the density matrix at iterations in clear text to a file", &
1872 print_level=high_print_level, common_iter_levels=0, &
1873 each_iter_names=s2a("MD"), &
1874 each_iter_values=[1], &
1875 filename="rho")
1876 CALL section_add_subsection(print_section, print_key)
1877 CALL section_release(print_key)
1878 ! Marek : Moments ASCII print
1879 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS", &
1880 description="Prints the time-dependent electronic moments at "// &
1881 "iterations in clear text to a file.", &
1882 print_level=high_print_level, common_iter_levels=1, &
1883 each_iter_names=s2a("MD"), &
1884 each_iter_values=[1], &
1885 filename="__STD_OUT__")
1886 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1887 variants=s2a("REF"), &
1888 description="Define the reference point for the calculation of the electrostatic moment.", &
1889 usage="REFERENCE COM", &
1890 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1891 enum_desc=s2a("Use Center of Mass", &
1892 "Use Center of Atomic Charges", &
1893 "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1894 "Use Origin of Coordinate System"), &
1895 enum_i_vals=[use_mom_ref_com, &
1896 use_mom_ref_coac, &
1897 use_mom_ref_user, &
1898 use_mom_ref_zero], &
1899 default_i_val=use_mom_ref_coac)
1900 CALL section_add_keyword(print_key, keyword)
1901 CALL keyword_release(keyword)
1902
1903 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1904 variants=s2a("REF_POINT"), &
1905 description="Fixed reference point for the calculations of the electrostatic moment.", &
1906 usage="REFERENCE_POINT x y z", &
1907 repeats=.false., &
1908 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1909 type_of_var=real_t, &
1910 unit_str='angstrom')
1911 CALL section_add_keyword(print_key, keyword)
1912 CALL keyword_release(keyword)
1913 CALL section_add_subsection(print_section, print_key)
1914 CALL section_release(print_key)
1915 ! Marek : Fourier transform of MOMENTS ASCII print
1916 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS_FT", &
1917 description="Prints the calculated Fourier transform of "// &
1918 "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1919 "can be supplied with starting time.", &
1920 print_level=medium_print_level, common_iter_levels=0, &
1921 each_iter_names=s2a("MD"), &
1922 each_iter_values=[1], &
1923 filename="MOMENTS_FT")
1924 CALL section_add_subsection(print_section, print_key)
1925 CALL section_release(print_key)
1926 ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1927 CALL cp_print_key_section_create(print_key, __location__, "POLARIZABILITY", &
1928 description="Prints the chosen element of the energy dependent polarizability tensor "// &
1929 "to a specified file. The tensor is calculated as ratio of "// &
1930 "Fourier transform of the dipole "// &
1931 "moment trace and Fourier transform of the applied field "// &
1932 "(for delta kick, constant real field is applied.", &
1933 print_level=medium_print_level, common_iter_levels=0, &
1934 each_iter_names=s2a("MD"), &
1935 each_iter_values=[1], &
1936 filename="POLARIZABILITY")
1937 CALL keyword_create(keyword, __location__, "ELEMENT", &
1938 description="Specifies the element of polarizability which is to be printed out "// &
1939 "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1940 "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1941 "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1942 type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.true.)
1943 CALL section_add_keyword(print_key, keyword)
1944 CALL keyword_release(keyword)
1945 CALL section_add_subsection(print_section, print_key)
1946 CALL section_release(print_key)
1947
1948 CALL cp_print_key_section_create(print_key, __location__, "E_CONSTITUENTS", &
1949 description="Print the energy constituents (relevant to RTP) which make up "// &
1950 "the Total Energy", &
1951 print_level=high_print_level, common_iter_levels=1, &
1952 each_iter_names=s2a("MD"), &
1953 each_iter_values=[1], &
1954 filename="rtp")
1955 CALL section_add_subsection(print_section, print_key)
1956 CALL section_release(print_key)
1957
1958 CALL section_add_subsection(section, print_section)
1959 CALL section_release(print_section)
1960
1961 ! RTBSE subsection
1962 NULLIFY (subsection)
1963 CALL create_rtbse_section(subsection)
1964 CALL section_add_subsection(section, subsection)
1965 CALL section_release(subsection)
1966 ! FT subsection
1967 CALL create_ft_section(subsection)
1968 CALL section_add_subsection(section, subsection)
1969 CALL section_release(subsection)
1970
1971 END SUBROUTINE create_rtp_section
1972! **************************************************************************************************
1973!> \brief Creates the subsection for specialized options of RTBSE code
1974!> \param section The created RTBSE section
1975!> \author Stepan Marek
1976! **************************************************************************************************
1977 SUBROUTINE create_rtbse_section(section)
1978 TYPE(section_type), POINTER :: section
1979
1980 TYPE(keyword_type), POINTER :: keyword
1981
1982 NULLIFY (keyword)
1983 cpassert(.NOT. ASSOCIATED(section))
1984
1985 CALL section_create(section, __location__, name="RTBSE", &
1986 description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
1987 "Note that running RTBSE requires previous low-scaling "// &
1988 "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
1989 "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
1990 "deallocation errors.", &
1991 repeats=.false., citations=[marek2025])
1992
1993 ! Marek : Controlling flow to RTBSE
1994 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1995 description="Which method is used for the time propagation of electronic structure. "// &
1996 "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
1997 "Green's function instead of density matrix/molecular orbitals.", &
1998 usage="&RTBSE TDDFT", &
1999 default_i_val=rtp_method_tddft, &
2000 lone_keyword_i_val=rtp_method_bse, &
2001 enum_c_vals=s2a("TDDFT", "RTBSE"), &
2002 enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2003 enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2004 "Use RT-BSE for Green's function propagation"))
2005 CALL section_add_keyword(section, keyword)
2006 CALL keyword_release(keyword)
2007
2008 ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2009 CALL keyword_create(keyword, __location__, name="RTBSE_HAMILTONIAN", &
2010 description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2011 " in the Green's propagator.", &
2012 usage="RTBSE_HAMILTONIAN G0W0", &
2013 default_i_val=rtp_bse_ham_g0w0, &
2014 enum_c_vals=s2a("KS", "G0W0"), &
2015 enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], &
2016 enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
2017 "Use G0W0 Hamiltonian for Green's function propagation"))
2018 CALL section_add_keyword(section, keyword)
2019 CALL keyword_release(keyword)
2020
2021 END SUBROUTINE create_rtbse_section
2022! **************************************************************************************************
2023!> \brief Creates the subsection for Fourier transform options applicable to RTP output
2024!> \param ft_section The created FT section
2025!> \date 11.2025
2026!> \author Stepan Marek
2027! **************************************************************************************************
2028 SUBROUTINE create_ft_section(ft_section)
2029 TYPE(section_type), POINTER :: ft_section
2030
2031 TYPE(keyword_type), POINTER :: keyword
2032 TYPE(section_type), POINTER :: subsection
2033
2034 cpassert(.NOT. ASSOCIATED(ft_section))
2035
2036 ! Create the section itself
2037 CALL section_create(ft_section, __location__, &
2038 name="FT", &
2039 description="Define parameters for Fourier transforms used in RTP outputs.", &
2040 repeats=.false.)
2041
2042 ! Start time keyword
2043 NULLIFY (keyword)
2044 CALL keyword_create(keyword, __location__, "START_TIME", &
2045 description="The starting time from which damping is applied and from which on the trace is "// &
2046 "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2047 "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2048 "one can specify the center of the pulse as the starting point.", &
2049 type_of_var=real_t, &
2050 unit_str="fs", &
2051 default_r_val=0.0_dp)
2052 CALL section_add_keyword(ft_section, keyword)
2053 CALL keyword_release(keyword)
2054
2055 ! Damping keyword
2056 CALL keyword_create(keyword, __location__, "DAMPING", &
2057 description="Numerical Fourier transform (required for calculation of "// &
2058 "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2059 "when the final time trace values are far away from zero. "// &
2060 "This keyword controls the exponential damping added to the Fourier transform "// &
2061 "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2062 "For negative values (the default), calculates the damping at the run time so that the last point "// &
2063 "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2064 "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2065 "the damping is not applied.", &
2066 type_of_var=real_t, &
2067 unit_str="fs", &
2068 default_r_val=-1.0_dp/femtoseconds)
2069 CALL section_add_keyword(ft_section, keyword)
2070 CALL keyword_release(keyword)
2071
2072 ! Create the Padé subsection
2073 NULLIFY (subsection)
2074 CALL section_create(subsection, __location__, name="PADE", &
2075 description=é"Defines the parameters for the Pad interpolation of the "// &
2076 "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2077 repeats=.false.)
2078
2079 ! Explicit presence of the section turns on the Padé interpolation
2080 CALL keyword_create(keyword, __location__, "_SECTION_PARAMETERS_", &
2081 description=é"Turns on the Pad interpolation", &
2082 type_of_var=logical_t, &
2083 default_l_val=.false., &
2084 lone_keyword_l_val=.true.)
2085 CALL section_add_keyword(subsection, keyword)
2086 CALL keyword_release(keyword)
2087
2088 ! Minimum interpolated energy
2089 CALL keyword_create(keyword, __location__, "E_MIN", &
2090 description=é"The minimum energy of the Pad interpolation output.", &
2091 type_of_var=real_t, &
2092 unit_str="eV", &
2093 default_r_val=0.0_dp)
2094 CALL section_add_keyword(subsection, keyword)
2095 CALL keyword_release(keyword)
2096
2097 ! Maximum interpolated energy
2098 CALL keyword_create(keyword, __location__, "E_MAX", &
2099 description=é"The maximum energy of the Pad interpolation output.", &
2100 type_of_var=real_t, &
2101 unit_str="eV", &
2102 default_r_val=100.0_dp)
2103 CALL section_add_keyword(subsection, keyword)
2104 CALL keyword_release(keyword)
2105
2106 ! Energy resolution
2107 CALL keyword_create(keyword, __location__, "E_STEP", &
2108 description=é"The energy resolution of the Pad interpolation output.", &
2109 type_of_var=real_t, &
2110 unit_str="eV", &
2111 default_r_val=0.02_dp/evolt)
2112 CALL section_add_keyword(subsection, keyword)
2113 CALL keyword_release(keyword)
2114
2115 ! Minimum fitting energy
2116 CALL keyword_create(keyword, __location__, "FIT_E_MIN", &
2117 description="The lower boundary in energy for the points "// &
2118 é"used in the fitting of Pad parameters. If negative, uses "// &
2119 "value of E_MIN (default).", &
2120 type_of_var=real_t, &
2121 unit_str="eV", &
2122 default_r_val=-1.0_dp)
2123 CALL section_add_keyword(subsection, keyword)
2124 CALL keyword_release(keyword)
2125
2126 ! Maximum fitting energy
2127 CALL keyword_create(keyword, __location__, "FIT_E_MAX", &
2128 description="The upper boundary in energy for the points "// &
2129 é"used in the fitting of Pad parameters. If negative, uses "// &
2130 "the value of E_MAX (default).", &
2131 type_of_var=real_t, &
2132 unit_str="eV", &
2133 default_r_val=-1.0_dp)
2134 CALL section_add_keyword(subsection, keyword)
2135 CALL keyword_release(keyword)
2136
2137 ! Add the Padé subsection
2138 CALL section_add_subsection(ft_section, subsection)
2139 CALL section_release(subsection)
2140 END SUBROUTINE create_ft_section
2141
2142! **************************************************************************************************
2143!> \brief Create CP2K input section for the SCCS model
2144!> \param section ...
2145!> \par History:
2146!> - Creation (10.10.2013,MK)
2147!> \author Matthias Krack (MK)
2148!> \version 1.0
2149! **************************************************************************************************
2150 SUBROUTINE create_sccs_section(section)
2151
2152 TYPE(section_type), POINTER :: section
2153
2154 TYPE(keyword_type), POINTER :: keyword
2155 TYPE(section_type), POINTER :: subsection
2156
2157 cpassert(.NOT. ASSOCIATED(section))
2158
2159 CALL section_create(section, __location__, &
2160 name="SCCS", &
2161 description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2162 citations=[fattebert2002, andreussi2012, yin2017], &
2163 n_keywords=8, &
2164 n_subsections=2, &
2165 repeats=.false.)
2166
2167 NULLIFY (keyword)
2168
2169 CALL keyword_create(keyword, __location__, &
2170 name="_SECTION_PARAMETERS_", &
2171 description="Controls the activation of the SCCS section", &
2172 usage="&SCCS ON", &
2173 default_l_val=.false., &
2174 lone_keyword_l_val=.true.)
2175 CALL section_add_keyword(section, keyword)
2176 CALL keyword_release(keyword)
2177
2178 CALL keyword_create(keyword, __location__, &
2179 name="ALPHA", &
2180 description="Solvent specific tunable parameter for the calculation of "// &
2181 "the repulsion term $G^\text{rep} = \alpha S$ "// &
2182 "where $S$ is the (quantum) surface of the cavity", &
2183 repeats=.false., &
2184 n_var=1, &
2185 type_of_var=real_t, &
2186 default_r_val=0.0_dp, &
2187 unit_str="mN/m")
2188 CALL section_add_keyword(section, keyword)
2189 CALL keyword_release(keyword)
2190
2191 CALL keyword_create(keyword, __location__, &
2192 name="BETA", &
2193 description="Solvent specific tunable parameter for the calculation of "// &
2194 "the dispersion term $G^\text{dis} = \beta V$ "// &
2195 "where $V$ is the (quantum) volume of the cavity", &
2196 repeats=.false., &
2197 n_var=1, &
2198 type_of_var=real_t, &
2199 default_r_val=0.0_dp, &
2200 unit_str="GPa")
2201 CALL section_add_keyword(section, keyword)
2202 CALL keyword_release(keyword)
2203
2204 CALL keyword_create(keyword, __location__, &
2205 name="DELTA_RHO", &
2206 description="Numerical increment for the calculation of the (quantum) "// &
2207 "surface of the solute cavity", &
2208 repeats=.false., &
2209 n_var=1, &
2210 type_of_var=real_t, &
2211 default_r_val=2.0e-5_dp)
2212 CALL section_add_keyword(section, keyword)
2213 CALL keyword_release(keyword)
2214
2215 CALL keyword_create(keyword, __location__, &
2216 name="DERIVATIVE_METHOD", &
2217 description="Method for the calculation of the numerical derivatives on the real-space grids", &
2218 usage="DERIVATIVE_METHOD cd5", &
2219 repeats=.false., &
2220 n_var=1, &
2221 default_i_val=sccs_derivative_fft, &
2222 enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2223 enum_i_vals=[sccs_derivative_fft, &
2224 sccs_derivative_cd3, &
2225 sccs_derivative_cd5, &
2226 sccs_derivative_cd7], &
2227 enum_desc=s2a("Fast Fourier transformation", &
2228 "3-point stencil central differences", &
2229 "5-point stencil central differences", &
2230 "7-point stencil central differences"))
2231 CALL section_add_keyword(section, keyword)
2232 CALL keyword_release(keyword)
2233
2234 CALL keyword_create(keyword, __location__, &
2235 name="RELATIVE_PERMITTIVITY", &
2236 variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2237 description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2238 repeats=.false., &
2239 n_var=1, &
2240 type_of_var=real_t, &
2241 default_r_val=80.0_dp, &
2242 usage="RELATIVE_PERMITTIVITY 78.36")
2243 CALL section_add_keyword(section, keyword)
2244 CALL keyword_release(keyword)
2245
2246 CALL keyword_create(keyword, __location__, &
2247 name="EPS_SCCS", &
2248 variants=s2a("EPS_ITER", "TAU_POL"), &
2249 description="Tolerance for the convergence of the polarisation density, "// &
2250 "i.e. requested accuracy for the SCCS iteration cycle", &
2251 repeats=.false., &
2252 n_var=1, &
2253 type_of_var=real_t, &
2254 default_r_val=1.0e-6_dp, &
2255 usage="EPS_ITER 1.0E-7")
2256 CALL section_add_keyword(section, keyword)
2257 CALL keyword_release(keyword)
2258
2259 CALL keyword_create(keyword, __location__, &
2260 name="EPS_SCF", &
2261 description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2262 "is converged to this threshold value", &
2263 repeats=.false., &
2264 n_var=1, &
2265 type_of_var=real_t, &
2266 default_r_val=0.5_dp, &
2267 usage="EPS_SCF 1.0E-2")
2268 CALL section_add_keyword(section, keyword)
2269 CALL keyword_release(keyword)
2270
2271 CALL keyword_create(keyword, __location__, &
2272 name="GAMMA", &
2273 variants=s2a("SURFACE_TENSION"), &
2274 description="Surface tension of the solvent used for the calculation of "// &
2275 "the cavitation term $G^\text{cav} = \gamma S$ "// &
2276 "where $S$ is the (quantum) surface of the cavity", &
2277 repeats=.false., &
2278 n_var=1, &
2279 type_of_var=real_t, &
2280 default_r_val=0.0_dp, &
2281 unit_str="mN/m")
2282 CALL section_add_keyword(section, keyword)
2283 CALL keyword_release(keyword)
2284
2285 CALL keyword_create(keyword, __location__, &
2286 name="MAX_ITER", &
2287 description="Maximum number of SCCS iteration steps performed to converge "// &
2288 "within the given tolerance", &
2289 repeats=.false., &
2290 n_var=1, &
2291 type_of_var=integer_t, &
2292 default_i_val=100, &
2293 usage="MAX_ITER 50")
2294 CALL section_add_keyword(section, keyword)
2295 CALL keyword_release(keyword)
2296
2297 CALL keyword_create(keyword, __location__, &
2298 name="METHOD", &
2299 description="Method used for the smoothing of the dielectric function", &
2300 usage="METHOD Fattebert-Gygi", &
2301 default_i_val=sccs_andreussi, &
2302 enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2303 enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi], &
2304 enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2305 "Smoothing function proposed by Fattebert and Gygi"))
2306 CALL section_add_keyword(section, keyword)
2307 CALL keyword_release(keyword)
2308
2309 CALL keyword_create(keyword, __location__, &
2310 name="MIXING", &
2311 variants=["ETA"], &
2312 description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2313 repeats=.false., &
2314 n_var=1, &
2315 type_of_var=real_t, &
2316 default_r_val=0.6_dp, &
2317 usage="MIXING 0.2")
2318 CALL section_add_keyword(section, keyword)
2319 CALL keyword_release(keyword)
2320
2321 NULLIFY (subsection)
2322
2323 CALL section_create(subsection, __location__, &
2324 name="ANDREUSSI", &
2325 description="Define the parameters of the dielectric smoothing function proposed by "// &
2326 "Andreussi et al.", &
2327 citations=[andreussi2012], &
2328 n_keywords=2, &
2329 n_subsections=0, &
2330 repeats=.false.)
2331
2332 CALL keyword_create(keyword, __location__, &
2333 name="RHO_MAX", &
2334 description="Maximum density value used for the smoothing of the dielectric function", &
2335 repeats=.false., &
2336 n_var=1, &
2337 type_of_var=real_t, &
2338 default_r_val=0.0035_dp, &
2339 usage="RHO_MAX 0.01")
2340 CALL section_add_keyword(subsection, keyword)
2341 CALL keyword_release(keyword)
2342
2343 CALL keyword_create(keyword, __location__, &
2344 name="RHO_MIN", &
2345 description="Minimum density value used for the smoothing of the dielectric function", &
2346 repeats=.false., &
2347 n_var=1, &
2348 type_of_var=real_t, &
2349 default_r_val=0.0001_dp, &
2350 usage="RHO_MIN 0.0003")
2351 CALL section_add_keyword(subsection, keyword)
2352 CALL keyword_release(keyword)
2353
2354 CALL section_add_subsection(section, subsection)
2355 CALL section_release(subsection)
2356
2357 CALL section_create(subsection, __location__, &
2358 name="FATTEBERT-GYGI", &
2359 description="Define the parameters of the dielectric smoothing function proposed by "// &
2360 "Fattebert and Gygi", &
2361 citations=[fattebert2002], &
2362 n_keywords=2, &
2363 n_subsections=0, &
2364 repeats=.false.)
2365
2366 CALL keyword_create(keyword, __location__, &
2367 name="BETA", &
2368 description="Parameter &beta; changes the width of the interface solute-solvent", &
2369 repeats=.false., &
2370 n_var=1, &
2371 type_of_var=real_t, &
2372 default_r_val=1.7_dp, &
2373 usage="BETA 1.3")
2374 CALL section_add_keyword(subsection, keyword)
2375 CALL keyword_release(keyword)
2376
2377 CALL keyword_create(keyword, __location__, &
2378 name="RHO_ZERO", &
2379 variants=["RHO0"], &
2380 description="Parameter $\rho_0$ defines the critical density in the middle "// &
2381 "of the interface solute-solvent", &
2382 repeats=.false., &
2383 n_var=1, &
2384 type_of_var=real_t, &
2385 default_r_val=0.0006_dp, &
2386 usage="RHO_ZERO 0.0004")
2387 CALL section_add_keyword(subsection, keyword)
2388 CALL keyword_release(keyword)
2389
2390 CALL section_add_subsection(section, subsection)
2391 CALL section_release(subsection)
2392
2393 END SUBROUTINE create_sccs_section
2394
2395END 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:498
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:576
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:571
input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:929
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:859
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:935
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:874
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:613
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:929
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:859
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:498
input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:619
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:859
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:498
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:122
input_constants::use_restart_wfn
integer, parameter, public use_restart_wfn
Definition input_constants.F:939
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:859
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:868
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:897
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1152
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:874
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:889
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:576
input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:935
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1152
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1152
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:571
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1197
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:874
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:613
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:897
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:939
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:889
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:610
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:868
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1152
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:868
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:874
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:874
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:874
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:859
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:897
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1149
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:874
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:889
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:874
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1149
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:874
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:948
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:889
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:868
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:610
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:859
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1193
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:616
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1197
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:616
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:616
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:939
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:929
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1197
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:498
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::rel_pot_erfc
integer, parameter, public rel_pot_erfc
Definition input_constants.F:619
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:948
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:610
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:951
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:929
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:859
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:935
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:571
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:571
input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:951
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1197
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:613
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:889
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1193
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:571
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:886
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:929
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:889
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:886
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:122
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:153
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:874
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:153
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:1050
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1220
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:121
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1330
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:63
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:63
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:183
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:43
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:703
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:85
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:373
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:1285
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