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input_cp2k_dft.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the dft section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_dft
15 USE basis_set_types, ONLY: basis_sort_default,&
16 basis_sort_zet
17 USE bibliography, ONLY: &
18 andermatt2016, andreussi2012, avezac2005, bengtsson1999, blochl1995, brelaz1979, &
19 fattebert2002, guidon2010, iannuzzi2006, kunert2003, marek2025, merlot2014, perdew1981, &
20 vandevondele2005b, yin2017
21 USE cp_output_handling, ONLY: add_last_numeric,&
22 cp_print_key_section_create,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_spline_utils, ONLY: pw_interp,&
28 spline3_nopbc_interp,&
29 spline3_pbc_interp
30 USE cp_units, ONLY: cp_unit_to_cp2k
31 USE input_constants, ONLY: &
32 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
33 do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41 do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
42 do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
43 kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
44 numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, real_time_propagation, &
45 rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, &
46 rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
47 rtp_bse_ham_g0w0, rtp_bse_ham_ks, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
48 sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
49 sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
50 sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, &
51 use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, weight_type_mass, &
52 weight_type_unit
53 USE input_cp2k_almo, ONLY: create_almo_scf_section
54 USE input_cp2k_as, ONLY: create_active_space_section
55 USE input_cp2k_ec, ONLY: create_ec_section
56 USE input_cp2k_exstate, ONLY: create_exstate_section
57 USE input_cp2k_external, ONLY: create_ext_den_section,&
58 create_ext_pot_section,&
59 create_ext_vxc_section
60 USE input_cp2k_field, ONLY: create_efield_section,&
61 create_per_efield_section
62 USE input_cp2k_harris, ONLY: create_harris_section
63 USE input_cp2k_kpoints, ONLY: create_kpoint_set_section,&
64 create_kpoints_section
65 USE input_cp2k_loc, ONLY: create_localize_section
66 USE input_cp2k_ls, ONLY: create_ls_scf_section
67 USE input_cp2k_poisson, ONLY: create_poisson_section
68 USE input_cp2k_print_dft, ONLY: create_print_dft_section
69 USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
70 USE input_cp2k_qs, ONLY: create_lrigpw_section,&
71 create_qs_section
72 USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
73 USE input_cp2k_scf, ONLY: create_scf_section
74 USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
75 USE input_cp2k_transport, ONLY: create_transport_section
76 USE input_cp2k_xas, ONLY: create_xas_section,&
77 create_xas_tdp_section
78 USE input_cp2k_xc, ONLY: create_xc_section
79 USE input_keyword_types, ONLY: keyword_create,&
80 keyword_release,&
81 keyword_type
82 USE input_section_types, ONLY: section_add_keyword,&
83 section_add_subsection,&
84 section_create,&
85 section_release,&
86 section_type
87 USE input_val_types, ONLY: char_t,&
88 integer_t,&
89 lchar_t,&
90 logical_t,&
91 real_t
92 USE kinds, ONLY: dp
93 USE physcon, ONLY: evolt,&
94 femtoseconds
95 USE pw_spline_utils, ONLY: no_precond,&
96 precond_spl3_1,&
97 precond_spl3_2,&
98 precond_spl3_3,&
99 precond_spl3_aint,&
100 precond_spl3_aint2
101 USE string_utilities, ONLY: s2a
102#include "./base/base_uses.f90"
103
104 IMPLICIT NONE
105 PRIVATE
106
107 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
108
109 PUBLIC :: create_dft_section
110 PUBLIC :: create_bsse_section
111 PUBLIC :: create_interp_section
112 PUBLIC :: create_mgrid_section
113
114CONTAINS
115
116! **************************************************************************************************
117!> \brief creates the dft section
118!> \param section the section to be created
119!> \author fawzi
120! **************************************************************************************************
121 SUBROUTINE create_dft_section(section)
122 TYPE(section_type), POINTER :: section
123
124 TYPE(keyword_type), POINTER :: keyword
125 TYPE(section_type), POINTER :: subsection
126
127 cpassert(.NOT. ASSOCIATED(section))
128 CALL section_create(section, __location__, name="DFT", &
129 description="Parameter needed by LCAO DFT programs", &
130 n_keywords=3, n_subsections=4, repeats=.false.)
131
132 NULLIFY (keyword)
133 CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
134 description="Name of the basis set file, may include a path", &
135 usage="BASIS_SET_FILE_NAME <FILENAME>", &
136 type_of_var=lchar_t, repeats=.true., &
137 default_lc_val="BASIS_SET", n_var=1)
138 CALL section_add_keyword(section, keyword)
139 CALL keyword_release(keyword)
140
141 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
142 description="Name of the pseudo potential file, may include a path", &
143 usage="POTENTIAL_FILE_NAME <FILENAME>", &
144 default_lc_val="POTENTIAL")
145 CALL section_add_keyword(section, keyword)
146 CALL keyword_release(keyword)
147
148 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
149 variants=["RESTART_FILE_NAME"], &
150 description="Name of the wavefunction restart file, may include a path."// &
151 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
152 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
153 type_of_var=lchar_t)
154 CALL section_add_keyword(section, keyword)
155 CALL keyword_release(keyword)
156
157 CALL keyword_create(keyword, __location__, &
158 name="UKS", &
159 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
160 "LSD", &
161 "SPIN_POLARIZED"), &
162 description="Requests a spin-polarized calculation using alpha "// &
163 "and beta orbitals, i.e. no spin restriction is applied", &
164 usage="LSD", &
165 default_l_val=.false., &
166 lone_keyword_l_val=.true.)
167 CALL section_add_keyword(section, keyword)
168 CALL keyword_release(keyword)
169 CALL keyword_create(keyword, __location__, &
170 name="ROKS", &
171 variants=["RESTRICTED_OPEN_KOHN_SHAM"], &
172 description="Requests a restricted open Kohn-Sham calculation", &
173 usage="ROKS", &
174 default_l_val=.false., &
175 lone_keyword_l_val=.true.)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178 CALL keyword_create(keyword, __location__, &
179 name="MULTIPLICITY", &
180 variants=["MULTIP"], &
181 description="Two times the total spin plus one. "// &
182 "Specify 3 for a triplet, 4 for a quartet, "// &
183 "and so on. Default is 1 (singlet) for an "// &
184 "even number and 2 (doublet) for an odd number "// &
185 "of electrons.", &
186 usage="MULTIPLICITY 3", &
187 default_i_val=0) ! this default value is just a flag to get the above
188 CALL section_add_keyword(section, keyword)
189 CALL keyword_release(keyword)
190 CALL keyword_create(keyword, __location__, name="CHARGE", &
191 description="The total charge of the system", &
192 usage="CHARGE -1", &
193 default_i_val=0)
194 CALL section_add_keyword(section, keyword)
195 CALL keyword_release(keyword)
196
197 CALL keyword_create(keyword, __location__, &
198 name="PLUS_U_METHOD", &
199 description="Method employed for the calculation of the DFT+U contribution", &
200 repeats=.false., &
201 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
202 enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges], &
203 enum_desc=s2a("Method based on Lowdin population analysis "// &
204 "(computationally expensive, since the diagonalization of the "// &
205 "overlap matrix is required, but possibly more robust than Mulliken)", &
206 "Method based on Mulliken population analysis using the net AO and "// &
207 "overlap populations (computationally cheap method)", &
208 "Method based on Mulliken gross orbital populations (GOP)"), &
209 n_var=1, &
210 default_i_val=plus_u_mulliken, &
211 usage="PLUS_U_METHOD Lowdin")
212 CALL section_add_keyword(section, keyword)
213 CALL keyword_release(keyword)
214
215 CALL keyword_create(keyword, __location__, &
216 name="RELAX_MULTIPLICITY", &
217 variants=["RELAX_MULTIP"], &
218 description="Tolerance in Hartrees. Do not enforce the occupation "// &
219 "of alpha and beta MOs due to the initially "// &
220 "defined multiplicity, but rather follow the Aufbau principle. "// &
221 "A value greater than zero activates this option. "// &
222 "If alpha/beta MOs differ in energy less than this tolerance, "// &
223 "then alpha-MO occupation is preferred even if it is higher "// &
224 "in energy (within the tolerance). "// &
225 "Such spin-symmetry broken (spin-polarized) occupation is used "// &
226 "as SCF input, which (is assumed to) bias the SCF "// &
227 "towards a spin-polarized solution. "// &
228 "Thus, larger tolerance increases chances of ending up "// &
229 "with spin-polarization. "// &
230 "This option is only valid for unrestricted (i.e. spin polarised) "// &
231 "Kohn-Sham (UKS) calculations. It also needs non-zero "// &
232 "[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS) to actually affect the calculations, "// &
233 "which is why it is not expected to work with [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) "// &
234 "and may raise errors when used with OT. "// &
235 "For more details see [this discussion](https://github.com/cp2k/cp2k/issues/4389).", &
236 usage="RELAX_MULTIPLICITY 0.00001", &
237 repeats=.false., &
238 default_r_val=0.0_dp)
239 CALL section_add_keyword(section, keyword)
240 CALL keyword_release(keyword)
241
242 CALL keyword_create(keyword, __location__, name="SUBCELLS", &
243 description="Read the grid size for subcell generation in the construction of "// &
244 "neighbor lists.", usage="SUBCELLS 1.5", &
245 n_var=1, default_r_val=2.0_dp)
246 CALL section_add_keyword(section, keyword)
247 CALL keyword_release(keyword)
248
249 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
250 description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
251 "Options={small,medium,large,huge}", &
252 usage="AUTO_BASIS {basis_type} {basis_size}", &
253 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=["X", "X"])
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 CALL keyword_create(keyword, __location__, &
258 name="SURFACE_DIPOLE_CORRECTION", &
259 variants=s2a("SURFACE_DIPOLE", &
260 "SURF_DIP"), &
261 description="For slab calculations with asymmetric geometries, activate the correction of "// &
262 "the electrostatic potential with "// &
263 "by compensating for the surface dipole. Implemented only for slabs with normal "// &
264 "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
265 usage="SURF_DIP", &
266 default_l_val=.false., &
267 lone_keyword_l_val=.true., &
268 citations=[bengtsson1999])
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271
272 CALL keyword_create(keyword, __location__, &
273 name="SURF_DIP_DIR", &
274 description="Cartesian axis parallel to surface normal.", &
275 enum_c_vals=s2a("X", "Y", "Z"), &
276 enum_i_vals=[1, 2, 3], &
277 enum_desc=s2a("Along x", "Along y", "Along z"), &
278 n_var=1, &
279 default_i_val=3, &
280 usage="SURF_DIP_DIR Z")
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, &
285 name="SURF_DIP_POS", &
286 description="This keyword assigns an user defined position in Angstroms "// &
287 "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
288 "The default value is -1.0_dp which appplies the correction at a position "// &
289 "that has minimum electron density on the grid.", &
290 usage="SURF_DIP_POS -1.0_dp", &
291 default_r_val=-1.0_dp)
292 CALL section_add_keyword(section, keyword)
293 CALL keyword_release(keyword)
294
295 CALL keyword_create(keyword, __location__, &
296 name="SURF_DIP_SWITCH", &
297 description="WARNING: Experimental feature under development that will help the "// &
298 "user to switch parameters to facilitate SCF convergence. In its current form the "// &
299 "surface dipole correction is switched off if the calculation does not converge in "// &
300 "(0.5*MAX_SCF + 1) outer_scf steps. "// &
301 "The default value is .FALSE.", &
302 usage="SURF_DIP_SWITCH .TRUE.", &
303 default_l_val=.false., &
304 lone_keyword_l_val=.true.)
305 CALL section_add_keyword(section, keyword)
306 CALL keyword_release(keyword)
307
308 CALL keyword_create(keyword, __location__, &
309 name="CORE_CORR_DIP", &
310 description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
311 "correction is switched on, presence of this keyword will adjust electron "// &
312 "density via MO occupation to reflect the total CORE_CORRECTION. "// &
313 "The default value is .FALSE.", &
314 usage="CORE_CORR_DIP .TRUE.", &
315 default_l_val=.false., &
316 lone_keyword_l_val=.true.)
317 CALL section_add_keyword(section, keyword)
318 CALL keyword_release(keyword)
319
320 CALL keyword_create(keyword, __location__, &
321 name="SORT_BASIS", &
322 description="Sort basis sets according to a certain criterion. ", &
323 enum_c_vals=s2a("DEFAULT", "EXP"), &
324 enum_i_vals=[basis_sort_default, basis_sort_zet], &
325 enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
326 default_i_val=basis_sort_default, &
327 usage="SORT_BASIS EXP")
328 CALL section_add_keyword(section, keyword)
329 CALL keyword_release(keyword)
330
331 NULLIFY (subsection)
332 CALL create_scf_section(subsection)
333 CALL section_add_subsection(section, subsection)
334 CALL section_release(subsection)
335
336 CALL create_ls_scf_section(subsection)
337 CALL section_add_subsection(section, subsection)
338 CALL section_release(subsection)
339
340 CALL create_almo_scf_section(subsection)
341 CALL section_add_subsection(section, subsection)
342 CALL section_release(subsection)
343
344 CALL create_kg_section(subsection)
345 CALL section_add_subsection(section, subsection)
346 CALL section_release(subsection)
347
348 CALL create_harris_section(subsection)
349 CALL section_add_subsection(section, subsection)
350 CALL section_release(subsection)
351
352 CALL create_ec_section(subsection)
353 CALL section_add_subsection(section, subsection)
354 CALL section_release(subsection)
355
356 CALL create_exstate_section(subsection)
357 CALL section_add_subsection(section, subsection)
358 CALL section_release(subsection)
359
360 CALL create_admm_section(subsection)
361 CALL section_add_subsection(section, subsection)
362 CALL section_release(subsection)
363
364 CALL create_qs_section(subsection)
365 CALL section_add_subsection(section, subsection)
366 CALL section_release(subsection)
367
368 CALL create_mgrid_section(subsection, create_subsections=.true.)
369 CALL section_add_subsection(section, subsection)
370 CALL section_release(subsection)
371
372 CALL create_xc_section(subsection)
373 CALL section_add_subsection(section, subsection)
374 CALL section_release(subsection)
375
376 CALL create_relativistic_section(subsection)
377 CALL section_add_subsection(section, subsection)
378 CALL section_release(subsection)
379
380 CALL create_sic_section(subsection)
381 CALL section_add_subsection(section, subsection)
382 CALL section_release(subsection)
383
384 CALL create_low_spin_roks_section(subsection)
385 CALL section_add_subsection(section, subsection)
386 CALL section_release(subsection)
387
388 CALL create_efield_section(subsection)
389 CALL section_add_subsection(section, subsection)
390 CALL section_release(subsection)
391
392 CALL create_per_efield_section(subsection)
393 CALL section_add_subsection(section, subsection)
394 CALL section_release(subsection)
395
396 CALL create_ext_pot_section(subsection)
397 CALL section_add_subsection(section, subsection)
398 CALL section_release(subsection)
399
400 CALL create_transport_section(subsection)
401 CALL section_add_subsection(section, subsection)
402 CALL section_release(subsection)
403
404 ! ZMP sections to include the external density or v_xc potential
405 CALL create_ext_den_section(subsection)
406 CALL section_add_subsection(section, subsection)
407 CALL section_release(subsection)
408
409 CALL create_ext_vxc_section(subsection)
410 CALL section_add_subsection(section, subsection)
411 CALL section_release(subsection)
412
413 CALL create_poisson_section(subsection)
414 CALL section_add_subsection(section, subsection)
415 CALL section_release(subsection)
416
417 CALL create_kpoints_section(subsection)
418 CALL section_add_subsection(section, subsection)
419 CALL section_release(subsection)
420
421 CALL create_kpoint_set_section(subsection)
422 CALL section_add_subsection(section, subsection)
423 CALL section_release(subsection)
424
425 CALL create_implicit_solv_section(subsection)
426 CALL section_add_subsection(section, subsection)
427 CALL section_release(subsection)
428
429 CALL create_density_fitting_section(subsection)
430 CALL section_add_subsection(section, subsection)
431 CALL section_release(subsection)
432
433 CALL create_xas_section(subsection)
434 CALL section_add_subsection(section, subsection)
435 CALL section_release(subsection)
436
437 CALL create_xas_tdp_section(subsection)
438 CALL section_add_subsection(section, subsection)
439 CALL section_release(subsection)
440
441 CALL create_localize_section(subsection)
442 CALL section_add_subsection(section, subsection)
443 CALL section_release(subsection)
444
445 CALL create_rtp_section(subsection)
446 CALL section_add_subsection(section, subsection)
447 CALL section_release(subsection)
448
449 CALL create_print_dft_section(subsection)
450 CALL section_add_subsection(section, subsection)
451 CALL section_release(subsection)
452
453 CALL create_sccs_section(subsection)
454 CALL section_add_subsection(section, subsection)
455 CALL section_release(subsection)
456
457 CALL create_active_space_section(subsection)
458 CALL section_add_subsection(section, subsection)
459 CALL section_release(subsection)
460
461 CALL create_dft_smeagol_section(subsection)
462 CALL section_add_subsection(section, subsection)
463 CALL section_release(subsection)
464
465 CALL create_hairy_probes_section(subsection)
466 CALL section_add_subsection(section, subsection)
467 CALL section_release(subsection)
468
469 END SUBROUTINE create_dft_section
470
471! **************************************************************************************************
472!> \brief Hairy Probe DFT Model
473!> \param section ...
474!> \author Margherita Buraschi
475! **************************************************************************************************
476
477 SUBROUTINE create_hairy_probes_section(section)
478 TYPE(section_type), POINTER :: section
479
480 TYPE(keyword_type), POINTER :: keyword
481
482 NULLIFY (keyword)
483 cpassert(.NOT. ASSOCIATED(section))
484 CALL section_create(section, __location__, &
485 name="HAIRY_PROBES", &
486 description="Sets up a Hairy Probe calculation. ", &
487 n_keywords=0, n_subsections=0, repeats=.true.)
488
489 CALL keyword_create(keyword, __location__, &
490 name="_SECTION_PARAMETERS_", &
491 description="Controls the activation of hairy probe", &
492 usage="&HAIRY_PROBES ON", &
493 default_l_val=.false., &
494 lone_keyword_l_val=.true.)
495 CALL section_add_keyword(section, keyword)
496 CALL keyword_release(keyword)
497
498 CALL keyword_create(keyword, __location__, name="ATOM_IDS", &
499 description="Indexes of the atoms to which the probes are attached.", &
500 usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
501 type_of_var=integer_t, n_var=-1)
502 CALL section_add_keyword(section, keyword)
503 CALL keyword_release(keyword)
504
505 CALL keyword_create(keyword, __location__, name="T", &
506 description="Electronic temperature [K]", &
507 usage="T <REAL>", &
508 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
509 unit_str="K")
510 CALL section_add_keyword(section, keyword)
511 CALL keyword_release(keyword)
512
513 CALL keyword_create(keyword, __location__, name="MU", &
514 description="Chemical potential of the electrons in the probes [eV] ", &
515 usage="MU <REAL>", &
516 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
517 unit_str="eV")
518 CALL section_add_keyword(section, keyword)
519 CALL keyword_release(keyword)
520
521 CALL keyword_create(keyword, __location__, name="ALPHA", &
522 description="Parameter for solution probes ", &
523 usage="ALPHA <REAL>", &
524 default_r_val=1.0_dp)
525 CALL section_add_keyword(section, keyword)
526 CALL keyword_release(keyword)
527
528 CALL keyword_create(keyword, __location__, name="EPS_HP", &
529 description=" Tolerance for accuracy checks on occupation numbers "// &
530 "calculated using hair-probes. ", &
531 usage="EPS_HP <REAL>", &
532 default_r_val=1.0e-5_dp)
533 CALL section_add_keyword(section, keyword)
534 CALL keyword_release(keyword)
535 END SUBROUTINE create_hairy_probes_section
536!####################################################################################
537
538! **************************************************************************************************
539!> \brief Implicit Solvation Model
540!> \param section ...
541!> \author tlaino
542! **************************************************************************************************
543 SUBROUTINE create_implicit_solv_section(section)
544 TYPE(section_type), POINTER :: section
545
546 TYPE(keyword_type), POINTER :: keyword
547 TYPE(section_type), POINTER :: print_key, subsection
548
549 NULLIFY (keyword, subsection, print_key)
550 cpassert(.NOT. ASSOCIATED(section))
551 CALL section_create(section, __location__, name="SCRF", &
552 description="Adds an implicit solvation model to the DFT calculation."// &
553 " Know also as Self Consistent Reaction Field.", &
554 n_keywords=0, n_subsections=0, repeats=.false.)
555
556 CALL keyword_create(keyword, __location__, name="EPS_OUT", &
557 description="Value of the dielectric constant outside the sphere", &
558 usage="EPS_OUT <REAL>", &
559 default_r_val=1.0_dp)
560 CALL section_add_keyword(section, keyword)
561 CALL keyword_release(keyword)
562
563 CALL keyword_create(keyword, __location__, name="LMAX", &
564 description="Maximum value of L used in the multipole expansion", &
565 usage="LMAX <INTEGER>", &
566 default_i_val=3)
567 CALL section_add_keyword(section, keyword)
568 CALL keyword_release(keyword)
569
570 CALL create_sphere_section(subsection)
571 CALL section_add_subsection(section, subsection)
572 CALL section_release(subsection)
573
574 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
575 description="Controls the printing basic info about the method", &
576 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
577 CALL section_add_subsection(section, print_key)
578 CALL section_release(print_key)
579
580 END SUBROUTINE create_implicit_solv_section
581
582! **************************************************************************************************
583!> \brief Create Sphere cavity
584!> \param section ...
585!> \author tlaino
586! **************************************************************************************************
587 SUBROUTINE create_sphere_section(section)
588 TYPE(section_type), POINTER :: section
589
590 TYPE(keyword_type), POINTER :: keyword
591 TYPE(section_type), POINTER :: subsection
592
593 NULLIFY (keyword, subsection)
594 cpassert(.NOT. ASSOCIATED(section))
595 CALL section_create(section, __location__, name="SPHERE", &
596 description="Treats the implicit solvent environment like a sphere", &
597 n_keywords=0, n_subsections=0, repeats=.false.)
598
599 CALL keyword_create(keyword, __location__, name="RADIUS", &
600 description="Value of the spherical cavity in the dielectric medium", &
601 usage="RADIUS <REAL>", &
602 unit_str="angstrom", &
603 type_of_var=real_t)
604 CALL section_add_keyword(section, keyword)
605 CALL keyword_release(keyword)
606
607 CALL create_center_section(subsection)
608 CALL section_add_subsection(section, subsection)
609 CALL section_release(subsection)
610
611 END SUBROUTINE create_sphere_section
612
613! **************************************************************************************************
614!> \brief ...
615!> \param section ...
616!> \author tlaino
617! **************************************************************************************************
618 SUBROUTINE create_center_section(section)
619 TYPE(section_type), POINTER :: section
620
621 TYPE(keyword_type), POINTER :: keyword
622
623 NULLIFY (keyword)
624 cpassert(.NOT. ASSOCIATED(section))
625 CALL section_create(section, __location__, name="CENTER", &
626 description="Defines the center of the sphere.", &
627 n_keywords=0, n_subsections=0, repeats=.false.)
628 CALL keyword_create(keyword, __location__, name="XYZ", &
629 description="Coordinates of the center of the sphere", &
630 usage="XYZ <REAL> <REAL> <REAL>", &
631 unit_str="angstrom", &
632 type_of_var=real_t, n_var=3)
633 CALL section_add_keyword(section, keyword)
634 CALL keyword_release(keyword)
635
636 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
637 description="Defines a list of atoms to define the center of the sphere", &
638 usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
639 type_of_var=integer_t, n_var=-1)
640 CALL section_add_keyword(section, keyword)
641 CALL keyword_release(keyword)
642
643 CALL keyword_create(keyword, __location__, name="WEIGHT_TYPE", &
644 description="Defines the weight used to define the center of the sphere"// &
645 " (if ATOM_LIST is provided)", &
646 usage="WEIGHT_TYPE (UNIT|MASS)", &
647 enum_c_vals=["UNIT", "MASS"], &
648 enum_i_vals=[weight_type_unit, weight_type_mass], &
649 default_i_val=weight_type_unit)
650 CALL section_add_keyword(section, keyword)
651 CALL keyword_release(keyword)
652
653 CALL keyword_create(keyword, __location__, name="FIXED", &
654 description="Specify if the center of the sphere should be fixed or"// &
655 " allowed to move", &
656 usage="FIXED <LOGICAL>", &
657 default_l_val=.true.)
658 CALL section_add_keyword(section, keyword)
659 CALL keyword_release(keyword)
660
661 END SUBROUTINE create_center_section
662
663! **************************************************************************************************
664!> \brief ...
665!> \param section ...
666! **************************************************************************************************
667 SUBROUTINE create_admm_section(section)
668 TYPE(section_type), POINTER :: section
669
670 TYPE(keyword_type), POINTER :: keyword
671
672 NULLIFY (keyword)
673 cpassert(.NOT. ASSOCIATED(section))
674 CALL section_create(section, __location__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
675 description="Parameters needed for the ADMM method.", &
676 n_keywords=1, n_subsections=1, repeats=.false., &
677 citations=[guidon2010])
678
679 CALL keyword_create( &
680 keyword, __location__, &
681 name="ADMM_TYPE", &
682 description="Type of ADMM (sort name) as refered in literature. "// &
683 "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
684 enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
685 enum_desc=s2a("No short name is used, use specific definitions (default)", &
686 "ADMM1 method from Guidon2010", &
687 "ADMM2 method from Guidon2010", &
688 "ADMMS method from Merlot2014", &
689 "ADMMP method from Merlot2014", &
690 "ADMMQ method from Merlot2014"), &
691 enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], &
692 default_i_val=no_admm_type, &
693 citations=[guidon2010, merlot2014])
694 CALL section_add_keyword(section, keyword)
695 CALL keyword_release(keyword)
696
697 CALL keyword_create( &
698 keyword, __location__, &
699 name="ADMM_PURIFICATION_METHOD", &
700 description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
701 enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
702 enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
703 do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
704 do_admm_purify_mcweeny, do_admm_purify_none_dm], &
705 enum_desc=s2a("Do not apply any purification", &
706 "Perform purification via general Cauchy representation", &
707 "Perform purification via Cauchy representation in occupied subspace", &
708 "Calculate MO derivatives via Cauchy representation by diagonalization", &
709 "Calculate MO derivatives via Cauchy representation by inversion", &
710 "Perform original McWeeny purification via matrix multiplications", &
711 "Do not apply any purification, works directly with density matrix"), &
712 default_i_val=do_admm_purify_mo_diag)
713 CALL section_add_keyword(section, keyword)
714 CALL keyword_release(keyword)
715
716 CALL keyword_create( &
717 keyword, __location__, &
718 name="METHOD", &
719 description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
720 enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
721 "CHARGE_CONSTRAINED_PROJECTION"), &
722 enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
723 do_admm_charge_constrained_projection], &
724 enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
725 "Construct auxiliary density from a blocked Fock matrix,"// &
726 " but use the original matrix for purification.", &
727 "Construct auxiliary density from a blocked Fock matrix.", &
728 "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
729 default_i_val=do_admm_basis_projection)
730 CALL section_add_keyword(section, keyword)
731 CALL keyword_release(keyword)
732
733 CALL keyword_create( &
734 keyword, __location__, &
735 name="EXCH_SCALING_MODEL", &
736 description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
737 enum_c_vals=s2a("NONE", "MERLOT"), &
738 enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], &
739 enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
740 "Exchange scaling according to Merlot (2014)"), &
741 default_i_val=do_admm_exch_scaling_none)
742 CALL section_add_keyword(section, keyword)
743 CALL keyword_release(keyword)
744
745 CALL keyword_create( &
746 keyword, __location__, &
747 name="EXCH_CORRECTION_FUNC", &
748 description="Exchange functional which is used for the ADMM correction. "// &
749 "LibXC implementations require linking with LibXC", &
750 enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
751 "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
752 enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
753 do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
754 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
755 do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
756 do_admm_aux_exch_func_sx_libxc], &
757 enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
758 "Use PBEX functional for exchange correction.", &
759 "No correction: X(D)-x(d)-> 0.", &
760 "Use OPTX functional for exchange correction.", &
761 "Use Becke88X functional for exchange correction.", &
762 "Use PBEX functional (LibXC implementation) for exchange correction.", &
763 "Use Becke88X functional (LibXC implementation) for exchange correction.", &
764 "Use OPTX functional (LibXC implementation) for exchange correction.", &
765 "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
766 "Use Slater X functional (LibXC where possible) for exchange correction."), &
767 default_i_val=do_admm_aux_exch_func_default)
768 CALL section_add_keyword(section, keyword)
769 CALL keyword_release(keyword)
770
771 CALL keyword_create(keyword, __location__, name="optx_a1", &
772 description="OPTX a1 coefficient", &
773 default_r_val=1.05151_dp)
774 CALL section_add_keyword(section, keyword)
775 CALL keyword_release(keyword)
776 CALL keyword_create(keyword, __location__, name="optx_a2", &
777 description="OPTX a2 coefficient", &
778 default_r_val=1.43169_dp)
779 CALL section_add_keyword(section, keyword)
780 CALL keyword_release(keyword)
781 CALL keyword_create(keyword, __location__, name="optx_gamma", &
782 description="OPTX gamma coefficient", &
783 default_r_val=0.006_dp)
784 CALL section_add_keyword(section, keyword)
785 CALL keyword_release(keyword)
786
787 CALL keyword_create(keyword, __location__, name="BLOCK_LIST", &
788 description="Specifies a list of atoms.", &
789 usage="BLOCK_LIST {integer} {integer} .. {integer}", &
790 n_var=-1, type_of_var=integer_t, repeats=.true.)
791 CALL section_add_keyword(section, keyword)
792 CALL keyword_release(keyword)
793
794 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
795 description="Define accuracy of DBCSR operations", &
796 usage="EPS_FILTER", default_r_val=0.0_dp)
797 CALL section_add_keyword(section, keyword)
798 CALL keyword_release(keyword)
799
800 END SUBROUTINE create_admm_section
801
802! **************************************************************************************************
803!> \brief ...
804!> \param section ...
805! **************************************************************************************************
806 SUBROUTINE create_density_fitting_section(section)
807 TYPE(section_type), POINTER :: section
808
809 TYPE(keyword_type), POINTER :: keyword
810 TYPE(section_type), POINTER :: print_key
811
812 NULLIFY (keyword, print_key)
813 cpassert(.NOT. ASSOCIATED(section))
814 CALL section_create(section, __location__, name="DENSITY_FITTING", &
815 description="Setup parameters for density fitting (Bloechl charges or density derived "// &
816 "atomic point charges (DDAPC) charges)", &
817 n_keywords=7, n_subsections=0, repeats=.false., &
818 citations=[blochl1995])
819
820 CALL keyword_create(keyword, __location__, name="NUM_GAUSS", &
821 description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
822 usage="NUM_GAUSS {integer}", &
823 n_var=1, type_of_var=integer_t, default_i_val=3)
824 CALL section_add_keyword(section, keyword)
825 CALL keyword_release(keyword)
826
827 CALL keyword_create(keyword, __location__, name="PFACTOR", &
828 description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
829 usage="PFACTOR {real}", &
830 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
831 CALL section_add_keyword(section, keyword)
832 CALL keyword_release(keyword)
833
834 CALL keyword_create(keyword, __location__, name="MIN_RADIUS", &
835 description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
836 " obtained with the progression factor.", &
837 usage="MIN_RADIUS {real}", &
838 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
839 CALL section_add_keyword(section, keyword)
840 CALL keyword_release(keyword)
841
842 CALL keyword_create(keyword, __location__, name="RADII", &
843 description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
844 " of this keyword disables all other keywords of this section.", &
845 usage="RADII {real} {real} .. {real}", &
846 unit_str="angstrom", n_var=-1, type_of_var=real_t)
847 CALL section_add_keyword(section, keyword)
848 CALL keyword_release(keyword)
849
850 CALL keyword_create(keyword, __location__, name="GCUT", &
851 description="Cutoff for charge fit in G-space.", &
852 usage="GCUT {real}", &
853 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
854 CALL section_add_keyword(section, keyword)
855 CALL keyword_release(keyword)
856
857 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
858 description="Controls the printing of basic information during the run", &
859 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
860
861 CALL keyword_create(keyword, __location__, name="CONDITION_NUMBER", &
862 description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
863 usage="CONDITION_NUMBER <LOGICAL>", &
864 default_l_val=.false., lone_keyword_l_val=.true.)
865 CALL section_add_keyword(print_key, keyword)
866 CALL keyword_release(keyword)
867
868 CALL section_add_subsection(section, print_key)
869 CALL section_release(print_key)
870
871 END SUBROUTINE create_density_fitting_section
872
873! **************************************************************************************************
874!> \brief creates the input section for the relativistic part
875!> \param section the section to create
876!> \author jens
877! **************************************************************************************************
878 SUBROUTINE create_relativistic_section(section)
879 TYPE(section_type), POINTER :: section
880
881 TYPE(keyword_type), POINTER :: keyword
882
883 cpassert(.NOT. ASSOCIATED(section))
884 CALL section_create(section, __location__, name="relativistic", &
885 description="parameters needed and setup for relativistic calculations", &
886 n_keywords=5, n_subsections=0, repeats=.false.)
887
888 NULLIFY (keyword)
889
890 CALL keyword_create(keyword, __location__, name="method", &
891 description="type of relativistic correction used", &
892 usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
893 enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
894 enum_i_vals=[rel_none, rel_dkh, rel_zora], &
895 enum_desc=s2a("Use no relativistic correction", &
896 "Use Douglas-Kroll-Hess method", &
897 "Use ZORA method"))
898 CALL section_add_keyword(section, keyword)
899 CALL keyword_release(keyword)
900
901 CALL keyword_create(keyword, __location__, name="DKH_order", &
902 description="The order of the DKH transformation ", &
903 usage="DKH_order 2", default_i_val=2)
904 CALL section_add_keyword(section, keyword)
905 CALL keyword_release(keyword)
906
907 CALL keyword_create(keyword, __location__, name="ZORA_type", &
908 description="Type of ZORA method to be used", &
909 usage="ZORA_type scMP", default_i_val=rel_zora_full, &
910 enum_c_vals=s2a("FULL", "MP", "scMP"), &
911 enum_desc=s2a("Full ZORA method (not implemented)", &
912 "ZORA with atomic model potential", &
913 "Scaled ZORA with atomic model potential"), &
914 enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp])
915 CALL section_add_keyword(section, keyword)
916 CALL keyword_release(keyword)
917
918 CALL keyword_create(keyword, __location__, name="transformation", &
919 description="Type of DKH transformation", &
920 usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
921 enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
922 enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], &
923 enum_desc=s2a("Use full matrix transformation", &
924 "Use transformation blocked by molecule", &
925 "Use atomic blocks"))
926 CALL section_add_keyword(section, keyword)
927 CALL keyword_release(keyword)
928
929 CALL keyword_create(keyword, __location__, name="z_cutoff", &
930 description="The minimal atomic number considered for atom transformation", &
931 usage="z_cutoff 50", default_i_val=1)
932 CALL section_add_keyword(section, keyword)
933 CALL keyword_release(keyword)
934
935 CALL keyword_create(keyword, __location__, name="potential", &
936 description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
937 usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
938 enum_c_vals=s2a("FULL", "ERFC"), &
939 enum_i_vals=[rel_pot_full, rel_pot_erfc])
940 CALL section_add_keyword(section, keyword)
941 CALL keyword_release(keyword)
942
943 END SUBROUTINE create_relativistic_section
944
945! **************************************************************************************************
946!> \brief creates the KG section
947!> \param section ...
948!> \author Martin Haeufel [2012.07]
949! **************************************************************************************************
950 SUBROUTINE create_kg_section(section)
951 TYPE(section_type), POINTER :: section
952
953 TYPE(keyword_type), POINTER :: keyword
954 TYPE(section_type), POINTER :: print_key, subsection
955
956 cpassert(.NOT. ASSOCIATED(section))
957 CALL section_create(section, __location__, name="KG_METHOD", &
958 description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
959 " into molecular subunits", &
960 n_keywords=0, n_subsections=1, repeats=.false., &
961 citations=[iannuzzi2006, brelaz1979, andermatt2016])
962
963 NULLIFY (keyword, subsection, print_key)
964
965 ! add a XC section
966 CALL create_xc_section(subsection)
967 CALL section_add_subsection(section, subsection)
968 CALL section_release(subsection)
969
970 ! add LRI section
971 CALL create_lrigpw_section(subsection)
972 CALL section_add_subsection(section, subsection)
973 CALL section_release(subsection)
974
975 CALL keyword_create(keyword, __location__, name="COLORING_METHOD", &
976 description="Which algorithm to use for coloring.", &
977 usage="COLORING_METHOD GREEDY", &
978 default_i_val=kg_color_dsatur, &
979 enum_c_vals=s2a("DSATUR", "GREEDY"), &
980 enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
981 "Greedy, fast coloring, less accurate"), &
982 enum_i_vals=[kg_color_dsatur, kg_color_greedy])
983 CALL section_add_keyword(section, keyword)
984 CALL keyword_release(keyword)
985
986 CALL keyword_create(keyword, __location__, name="TNADD_METHOD", &
987 description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
988 usage="TNADD_METHOD ATOMIC", &
989 default_i_val=kg_tnadd_embed, &
990 enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
991 enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
992 "Use full embedding potential with RI density fitting", &
993 "Use sum of atomic model potentials", &
994 "Do not use kinetic energy embedding"), &
995 enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none])
996 CALL section_add_keyword(section, keyword)
997 CALL keyword_release(keyword)
998
999 CALL keyword_create(keyword, __location__, name="INTEGRATION_GRID", &
1000 description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1001 usage="INTEGRATION_GRID MEDIUM", &
1002 default_c_val="MEDIUM")
1003 CALL section_add_keyword(section, keyword)
1004 CALL keyword_release(keyword)
1005
1006 CALL section_create(subsection, __location__, name="PRINT", &
1007 description="Print section", &
1008 n_keywords=0, n_subsections=1, repeats=.false.)
1009
1010 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
1011 description="Controls the printing of the neighbor lists.", &
1012 print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1013
1014 CALL keyword_create(keyword, __location__, &
1015 name="SAB_ORB_FULL", &
1016 description="Activates the printing of the full orbital "// &
1017 "orbital neighbor lists.", &
1018 default_l_val=.false., &
1019 lone_keyword_l_val=.true.)
1020 CALL section_add_keyword(print_key, keyword)
1021 CALL keyword_release(keyword)
1022
1023 CALL keyword_create(keyword, __location__, &
1024 name="SAB_ORB_MOLECULAR", &
1025 description="Activates the printing of the orbital "// &
1026 "orbital neighbor lists for molecular subsets.", &
1027 default_l_val=.false., &
1028 lone_keyword_l_val=.true.)
1029 CALL section_add_keyword(print_key, keyword)
1030 CALL keyword_release(keyword)
1031
1032 CALL keyword_create(keyword, __location__, &
1033 name="SAC_KIN", &
1034 description="Activates the printing of the orbital "// &
1035 "atomic potential neighbor list.", &
1036 default_l_val=.false., &
1037 lone_keyword_l_val=.true.)
1038 CALL section_add_keyword(print_key, keyword)
1039 CALL keyword_release(keyword)
1040
1041 CALL section_add_subsection(subsection, print_key)
1042 CALL section_release(print_key)
1043
1044 CALL section_add_subsection(section, subsection)
1045 CALL section_release(subsection)
1046
1047 END SUBROUTINE create_kg_section
1048
1049! **************************************************************************************************
1050!> \brief Create the BSSE section for counterpoise correction
1051!> \param section the section to create
1052!> \author teo
1053! **************************************************************************************************
1054 SUBROUTINE create_bsse_section(section)
1055 TYPE(section_type), POINTER :: section
1056
1057 TYPE(keyword_type), POINTER :: keyword
1058 TYPE(section_type), POINTER :: subsection
1059
1060 cpassert(.NOT. ASSOCIATED(section))
1061 CALL section_create(section, __location__, name="BSSE", &
1062 description="This section is used to set up the BSSE calculation. "// &
1063 "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1064 "with the GHOST keyword specified, in addition to the other required fields.", &
1065 n_keywords=3, n_subsections=1, repeats=.false.)
1066
1067 NULLIFY (keyword, subsection)
1068 ! FRAGMENT SECTION
1069 CALL section_create(subsection, __location__, name="FRAGMENT", &
1070 description="Specify the atom number belonging to this fragment.", &
1071 n_keywords=2, n_subsections=0, repeats=.true.)
1072
1073 CALL keyword_create(keyword, __location__, name="LIST", &
1074 description="Specifies a list of atoms.", &
1075 usage="LIST {integer} {integer} .. {integer}", &
1076 repeats=.true., n_var=-1, type_of_var=integer_t)
1077 CALL section_add_keyword(subsection, keyword)
1078 CALL keyword_release(keyword)
1079
1080 CALL section_add_subsection(section, subsection)
1081 CALL section_release(subsection)
1082
1083 ! CONFIGURATION SECTION
1084 CALL section_create(subsection, __location__, name="CONFIGURATION", &
1085 description="Specify additional parameters for the combinatorial configurations. "// &
1086 "Use this section to manually specify charge and multiplicity of the fragments "// &
1087 "and their combinations.", &
1088 n_keywords=2, n_subsections=0, repeats=.true.)
1089
1090 CALL keyword_create(keyword, __location__, name="GLB_CONF", &
1091 description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1092 "1 specifies the respective fragment as used, 0 as unused.", &
1093 usage="GLB_CONF {integer} {integer} .. {integer}", &
1094 n_var=-1, type_of_var=integer_t)
1095 CALL section_add_keyword(subsection, keyword)
1096 CALL keyword_release(keyword)
1097
1098 CALL keyword_create(keyword, __location__, name="SUB_CONF", &
1099 description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1100 "1 specifies the respective fragment as real, 0 as ghost.", &
1101 usage="SUB_CONF {integer} {integer} .. {integer}", &
1102 n_var=-1, type_of_var=integer_t)
1103 CALL section_add_keyword(subsection, keyword)
1104 CALL keyword_release(keyword)
1105
1106 CALL keyword_create(keyword, __location__, &
1107 name="MULTIPLICITY", &
1108 variants=["MULTIP"], &
1109 description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1110 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1111 "even number and 2 (doublet) for an odd number of electrons.", &
1112 usage="MULTIPLICITY 3", &
1113 default_i_val=0) ! this default value is just a flag to get the above
1114 CALL section_add_keyword(subsection, keyword)
1115 CALL keyword_release(keyword)
1116
1117 CALL keyword_create(keyword, __location__, name="CHARGE", &
1118 description="The total charge for each fragment.", &
1119 usage="CHARGE -1", &
1120 default_i_val=0)
1121 CALL section_add_keyword(subsection, keyword)
1122 CALL keyword_release(keyword)
1123 CALL section_add_subsection(section, subsection)
1124 CALL section_release(subsection)
1125
1126 CALL section_create(subsection, __location__, name="FRAGMENT_ENERGIES", &
1127 description="This section contains the energies of the fragments already"// &
1128 " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1129 n_keywords=2, n_subsections=0, repeats=.true.)
1130 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1131 description="The energy computed for each fragment", repeats=.true., &
1132 usage="{REAL}", type_of_var=real_t)
1133 CALL section_add_keyword(subsection, keyword)
1134 CALL keyword_release(keyword)
1135 CALL section_add_subsection(section, subsection)
1136 CALL section_release(subsection)
1137
1138 CALL create_print_bsse_section(subsection)
1139 CALL section_add_subsection(section, subsection)
1140 CALL section_release(subsection)
1141
1142 END SUBROUTINE create_bsse_section
1143
1144! **************************************************************************************************
1145!> \brief Create the print bsse section
1146!> \param section the section to create
1147!> \author teo
1148! **************************************************************************************************
1149 SUBROUTINE create_print_bsse_section(section)
1150 TYPE(section_type), POINTER :: section
1151
1152 TYPE(section_type), POINTER :: print_key
1153
1154 cpassert(.NOT. ASSOCIATED(section))
1155 CALL section_create(section, __location__, name="print", &
1156 description="Section of possible print options in BSSE code.", &
1157 n_keywords=0, n_subsections=1, repeats=.false.)
1158
1159 NULLIFY (print_key)
1160 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1161 description="Controls the printing of information regarding the run.", &
1162 print_level=low_print_level, filename="__STD_OUT__")
1163 CALL section_add_subsection(section, print_key)
1164 CALL section_release(print_key)
1165
1166 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1167 description="Controls the dumping of the restart file during BSSE runs. "// &
1168 "By default the restart is updated after each configuration calculation is "// &
1169 "completed.", &
1170 print_level=silent_print_level, common_iter_levels=0, &
1171 add_last=add_last_numeric, filename="")
1172 CALL section_add_subsection(section, print_key)
1173 CALL section_release(print_key)
1174
1175 END SUBROUTINE create_print_bsse_section
1176
1177! **************************************************************************************************
1178!> \brief input section for optional parameters for RIGPW
1179!> \param section the section to create
1180!> \author JGH [06.2017]
1181! **************************************************************************************************
1182 SUBROUTINE create_rigpw_section(section)
1183 TYPE(section_type), POINTER :: section
1184
1185 cpassert(.NOT. ASSOCIATED(section))
1186 CALL section_create(section, __location__, name="RIGPW", &
1187 description="This section specifies optional parameters for RIGPW.", &
1188 n_keywords=1, n_subsections=0, repeats=.false.)
1189
1190! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1191! description="Specifies whether to calculate the inverse or the "// &
1192! "pseudoinverse of the overlap matrix of the auxiliary "// &
1193! "basis set. Calculating the pseudoinverse is necessary "// &
1194! "for very large auxiliary basis sets, but more expensive. "// &
1195! "Using the pseudoinverse, consistent forces are not "// &
1196! "guaranteed yet.", &
1197! usage="RI_OVERLAP_MATRIX INVERSE", &
1198! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1199! "AUTOSELECT"), &
1200! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1201! "Calculate the pseuodinverse of the overlap matrix "// &
1202! "using singular value decomposition.", &
1203! "Calculate the pseudoinverse of the overlap matrix "// &
1204! "by prior diagonalization.", &
1205! "Choose automatically for each pair whether to "// &
1206! "calculate the inverse or pseudoinverse based on the "// &
1207! "condition number of the overlap matrix for each pair. "// &
1208! "Calculating the pseudoinverse is much more expensive."), &
1209! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1210! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1211! default_i_val=do_lri_inv)
1212! CALL section_add_keyword(section, keyword)
1213! CALL keyword_release(keyword)
1214
1215 END SUBROUTINE create_rigpw_section
1216
1217! **************************************************************************************************
1218!> \brief creates the multigrid
1219!> \param section input section to create
1220!> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1221!> should be created
1222!> \author fawzi
1223! **************************************************************************************************
1224 SUBROUTINE create_mgrid_section(section, create_subsections)
1225 TYPE(section_type), POINTER :: section
1226 LOGICAL, INTENT(in) :: create_subsections
1227
1228 TYPE(keyword_type), POINTER :: keyword
1229 TYPE(section_type), POINTER :: subsection
1230
1231 cpassert(.NOT. ASSOCIATED(section))
1232 CALL section_create(section, __location__, name="mgrid", &
1233 description="multigrid information", &
1234 n_keywords=5, n_subsections=1, repeats=.false.)
1235 NULLIFY (keyword)
1236 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1237 description="The number of multigrids to use", &
1238 usage="ngrids 1", default_i_val=4)
1239 CALL section_add_keyword(section, keyword)
1240 CALL keyword_release(keyword)
1241
1242 CALL keyword_create(keyword, __location__, name="cutoff", &
1243 description="The cutoff of the finest grid level. Default value for "// &
1244 "SE or DFTB calculation is 1.0 [Ry].", &
1245 usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
1246 unit_str="Ry"), n_var=1, unit_str="Ry")
1247 CALL section_add_keyword(section, keyword)
1248 CALL keyword_release(keyword)
1249
1250 CALL keyword_create(keyword, __location__, name="progression_factor", &
1251 description="Factor used to find the cutoff of the multigrids that"// &
1252 " where not given explicitly", &
1253 usage="progression_factor <integer>", default_r_val=3._dp)
1254 CALL section_add_keyword(section, keyword)
1255 CALL keyword_release(keyword)
1256
1257 CALL keyword_create(keyword, __location__, name="commensurate", &
1258 description="If the grids should be commensurate. If true overrides "// &
1259 "the progression factor and the cutoffs of the sub grids", &
1260 usage="commensurate", default_l_val=.false., &
1261 lone_keyword_l_val=.true.)
1262 CALL section_add_keyword(section, keyword)
1263 CALL keyword_release(keyword)
1264
1265 CALL keyword_create(keyword, __location__, name="realspace", &
1266 description="If both rho and rho_gspace are needed ", &
1267 usage="realspace", default_l_val=.false., &
1268 lone_keyword_l_val=.true.)
1269 CALL section_add_keyword(section, keyword)
1270 CALL keyword_release(keyword)
1271
1272 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1273 variants=["RELATIVE_CUTOFF"], &
1274 description="Determines the grid at which a Gaussian is mapped,"// &
1275 " giving the cutoff used for a gaussian with alpha=1."// &
1276 " A value 50+-10Ry might be required for highly accurate results,"// &
1277 " Or for simulations with a variable cell."// &
1278 " Versions prior to 2.3 used a default of 30Ry.", &
1279 usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1280 unit_str="Ry")
1281 CALL section_add_keyword(section, keyword)
1282 CALL keyword_release(keyword)
1283
1284 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1285 description="Activate a manual setting of the multigrids", &
1286 usage="MULTIGRID_SET", default_l_val=.false.)
1287 CALL section_add_keyword(section, keyword)
1288 CALL keyword_release(keyword)
1289
1290 CALL keyword_create(keyword, __location__, &
1291 name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1292 description="Skips load balancing on distributed multigrids. "// &
1293 "Memory usage is O(p) so may be used "// &
1294 "for all but the very largest runs.", &
1295 usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1296 default_l_val=.false., &
1297 lone_keyword_l_val=.true.)
1298! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1299! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1300! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1301! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1302
1303 CALL section_add_keyword(section, keyword)
1304 CALL keyword_release(keyword)
1305
1306 CALL keyword_create(keyword, __location__, name="MULTIGRID_CUTOFF", &
1307 variants=["CUTOFF_LIST"], &
1308 description="List of cutoff values to set up multigrids manually", &
1309 usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1310 n_var=-1, &
1311 type_of_var=real_t, &
1312 unit_str="Ry")
1313 CALL section_add_keyword(section, keyword)
1314 CALL keyword_release(keyword)
1315
1316 IF (create_subsections) THEN
1317 NULLIFY (subsection)
1318 CALL create_rsgrid_section(subsection)
1319 CALL section_add_subsection(section, subsection)
1320 CALL section_release(subsection)
1321
1322 NULLIFY (subsection)
1323 CALL create_interp_section(subsection)
1324 CALL section_add_subsection(section, subsection)
1325 CALL section_release(subsection)
1326 END IF
1327 END SUBROUTINE create_mgrid_section
1328
1329! **************************************************************************************************
1330!> \brief creates the interpolation section
1331!> \param section ...
1332!> \author tlaino
1333! **************************************************************************************************
1334 SUBROUTINE create_interp_section(section)
1335 TYPE(section_type), POINTER :: section
1336
1337 TYPE(keyword_type), POINTER :: keyword
1338 TYPE(section_type), POINTER :: print_key
1339
1340 cpassert(.NOT. ASSOCIATED(section))
1341 CALL section_create(section, __location__, name="interpolator", &
1342 description="kind of interpolation used between the multigrids", &
1343 n_keywords=5, n_subsections=0, repeats=.false.)
1344
1345 NULLIFY (keyword, print_key)
1346
1347 CALL keyword_create(keyword, __location__, name="kind", &
1348 description="the interpolator to use", &
1349 usage="kind spline3", &
1350 default_i_val=pw_interp, &
1351 enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1352 enum_i_vals=[pw_interp, &
1353 spline3_nopbc_interp, spline3_pbc_interp])
1354 CALL section_add_keyword(section, keyword)
1355 CALL keyword_release(keyword)
1356
1357 CALL keyword_create(keyword, __location__, name="safe_computation", &
1358 description="if a non unrolled calculation is to be performed in parallel", &
1359 usage="safe_computation OFF", &
1360 default_l_val=.false., &
1361 lone_keyword_l_val=.true.)
1362 CALL section_add_keyword(section, keyword)
1363 CALL keyword_release(keyword)
1364
1365 CALL keyword_create(keyword, __location__, name="aint_precond", &
1366 description="the approximate inverse to use to get the starting point"// &
1367 " for the linear solver of the spline3 methods", &
1368 usage="aint_precond copy", &
1369 default_i_val=precond_spl3_aint, &
1370 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1371 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1372 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1373 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1374 CALL section_add_keyword(section, keyword)
1375 CALL keyword_release(keyword)
1376
1377 CALL keyword_create(keyword, __location__, name="precond", &
1378 description="The preconditioner used"// &
1379 " for the linear solver of the spline3 methods", &
1380 usage="PRECOND copy", &
1381 default_i_val=precond_spl3_3, &
1382 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1383 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1384 enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, &
1385 precond_spl3_1, precond_spl3_2, precond_spl3_3])
1386 CALL section_add_keyword(section, keyword)
1387 CALL keyword_release(keyword)
1388
1389 CALL keyword_create(keyword, __location__, name="eps_x", &
1390 description="accuracy on the solution for spline3 the interpolators", &
1391 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1392 CALL section_add_keyword(section, keyword)
1393 CALL keyword_release(keyword)
1394
1395 CALL keyword_create(keyword, __location__, name="eps_r", &
1396 description="accuracy on the residual for spline3 the interpolators", &
1397 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1398 CALL section_add_keyword(section, keyword)
1399 CALL keyword_release(keyword)
1400
1401 CALL keyword_create(keyword, __location__, name="max_iter", &
1402 variants=['maxiter'], &
1403 description="the maximum number of iterations", &
1404 usage="max_iter 200", default_i_val=100)
1405 CALL section_add_keyword(section, keyword)
1406 CALL keyword_release(keyword)
1407
1408 NULLIFY (print_key)
1409 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1410 description="if convergence information about the linear solver"// &
1411 " of the spline methods should be printed", &
1412 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1413 each_iter_values=[10], filename="__STD_OUT__", &
1414 add_last=add_last_numeric)
1415 CALL section_add_subsection(section, print_key)
1416 CALL section_release(print_key)
1417
1418 END SUBROUTINE create_interp_section
1419
1420! **************************************************************************************************
1421!> \brief creates the sic (self interaction correction) section
1422!> \param section ...
1423!> \author fawzi
1424! **************************************************************************************************
1425 SUBROUTINE create_sic_section(section)
1426 TYPE(section_type), POINTER :: section
1427
1428 TYPE(keyword_type), POINTER :: keyword
1429
1430 cpassert(.NOT. ASSOCIATED(section))
1431 CALL section_create(section, __location__, name="sic", &
1432 description="parameters for the self interaction correction", &
1433 n_keywords=6, n_subsections=0, repeats=.false., &
1434 citations=[vandevondele2005b, perdew1981, avezac2005])
1435
1436 NULLIFY (keyword)
1437
1438 CALL keyword_create(keyword, __location__, name="SIC_SCALING_A", &
1439 description="Scaling of the coulomb term in sic [experimental]", &
1440 usage="SIC_SCALING_A 0.5", &
1441 citations=[vandevondele2005b], &
1442 default_r_val=1.0_dp)
1443 CALL section_add_keyword(section, keyword)
1444 CALL keyword_release(keyword)
1445
1446 CALL keyword_create(keyword, __location__, name="SIC_SCALING_B", &
1447 description="Scaling of the xc term in sic [experimental]", &
1448 usage="SIC_SCALING_B 0.5", &
1449 citations=[vandevondele2005b], &
1450 default_r_val=1.0_dp)
1451 CALL section_add_keyword(section, keyword)
1452 CALL keyword_release(keyword)
1453
1454 CALL keyword_create(keyword, __location__, name="SIC_METHOD", &
1455 description="Method used to remove the self interaction", &
1456 usage="SIC_METHOD MAURI_US", &
1457 default_i_val=sic_none, &
1458 enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1459 enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], &
1460 enum_desc=s2a("Do not apply a sic correction", &
1461 "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1462 " on the spin density / doublet unpaired orbital", &
1463 "Employ a (scaled) Perdew-Zunger expression"// &
1464 " on the spin density / doublet unpaired orbital", &
1465 "The average density correction", &
1466 "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1467 citations=[vandevondele2005b, perdew1981, avezac2005])
1468 CALL section_add_keyword(section, keyword)
1469 CALL keyword_release(keyword)
1470
1471 CALL keyword_create(keyword, __location__, name="ORBITAL_SET", &
1472 description="Type of orbitals treated with the SIC", &
1473 usage="ORBITAL_SET ALL", &
1474 default_i_val=sic_list_unpaired, &
1475 enum_c_vals=s2a("UNPAIRED", "ALL"), &
1476 enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1477 "correction for all orbitals, requires a LSD or ROKS calculation"), &
1478 enum_i_vals=[sic_list_unpaired, sic_list_all])
1479 CALL section_add_keyword(section, keyword)
1480 CALL keyword_release(keyword)
1481
1482 END SUBROUTINE create_sic_section
1483
1484! **************************************************************************************************
1485!> \brief creates the low spin roks section
1486!> \param section ...
1487!> \author Joost VandeVondele
1488! **************************************************************************************************
1489 SUBROUTINE create_low_spin_roks_section(section)
1490 TYPE(section_type), POINTER :: section
1491
1492 TYPE(keyword_type), POINTER :: keyword
1493
1494 cpassert(.NOT. ASSOCIATED(section))
1495 CALL section_create(section, __location__, name="LOW_SPIN_ROKS", &
1496 description="Specify the details of the low spin ROKS method. "// &
1497 "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1498 " with a energy scaling factor, and a prescription of the spin state.", &
1499 n_keywords=6, n_subsections=0, repeats=.false.)
1500
1501 NULLIFY (keyword)
1502 CALL keyword_create(keyword, __location__, name="ENERGY_SCALING", &
1503 description="The scaling factors for each term added to the total energy. "// &
1504 "This list should contain one number for each term added to the total energy.", &
1505 usage="ENERGY_SCALING 1.0 -1.0 ", &
1506 n_var=-1, type_of_var=real_t, repeats=.false.)
1507 CALL section_add_keyword(section, keyword)
1508 CALL keyword_release(keyword)
1509 CALL keyword_create( &
1510 keyword, __location__, name="SPIN_CONFIGURATION", &
1511 description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1512 "This keyword should be repeated, each repetition corresponding to an additional term.", &
1513 usage="SPIN_CONFIGURATION 1 2", &
1514 n_var=-1, type_of_var=integer_t, repeats=.true.)
1515 CALL section_add_keyword(section, keyword)
1516 CALL keyword_release(keyword)
1517
1518 END SUBROUTINE create_low_spin_roks_section
1519
1520! **************************************************************************************************
1521!> \brief ...
1522!> \param section ...
1523! **************************************************************************************************
1524 SUBROUTINE create_rtp_section(section)
1525 TYPE(section_type), POINTER :: section
1526
1527 TYPE(keyword_type), POINTER :: keyword
1528 TYPE(section_type), POINTER :: print_key, print_section, subsection
1529
1530 NULLIFY (keyword)
1531 cpassert(.NOT. ASSOCIATED(section))
1532 CALL section_create(section, __location__, name="REAL_TIME_PROPAGATION", &
1533 description="Parameters needed to set up the real time propagation"// &
1534 " for the electron dynamics. This currently works only in the NVE ensemble.", &
1535 n_keywords=4, n_subsections=4, repeats=.false., &
1536 citations=[kunert2003, andermatt2016])
1537
1538 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1539 description="Maximal number of iterations for the self consistent propagator loop.", &
1540 usage="MAX_ITER 10", &
1541 default_i_val=10)
1542 CALL section_add_keyword(section, keyword)
1543 CALL keyword_release(keyword)
1544
1545 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1546 description="Convergence criterion for the self consistent propagator loop.", &
1547 usage="EPS_ITER 1.0E-5", &
1548 default_r_val=1.0e-7_dp)
1549 CALL section_add_keyword(section, keyword)
1550 CALL keyword_release(keyword)
1551
1552 CALL keyword_create(keyword, __location__, name="ASPC_ORDER", &
1553 description="Speciefies how many steps will be used for extrapolation. "// &
1554 "One will be always used which is means X(t+dt)=X(t)", &
1555 usage="ASPC_ORDER 3", &
1556 default_i_val=3)
1557 CALL section_add_keyword(section, keyword)
1558 CALL keyword_release(keyword)
1559
1560 CALL keyword_create(keyword, __location__, name="MAT_EXP", &
1561 description="Which method should be used to calculate the exponential"// &
1562 " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1563 "and ARNOLDI otherwise.", &
1564 usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1565 enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1566 enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], &
1567 enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1568 " with a taylor expansion of the exponential.", &
1569 "uses scaling and squaring together with the pade approximation", &
1570 "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1571 "combination with Crank Nicholson or density propagation", &
1572 "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1573 " only works for density propagation", &
1574 "Uses diagonalisation of the exponent matrices to determine the "// &
1575 "matrix exponential exactly. Only implemented for GWBSE."))
1576 CALL section_add_keyword(section, keyword)
1577 CALL keyword_release(keyword)
1578
1579 CALL keyword_create(keyword, __location__, name="DENSITY_PROPAGATION", &
1580 description="The density matrix is propagated instead of the molecular orbitals. "// &
1581 "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1582 "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1583 usage="DENSITY_PROPAGATION .TRUE.", &
1584 default_l_val=.false., lone_keyword_l_val=.true.)
1585 CALL section_add_keyword(section, keyword)
1586 CALL keyword_release(keyword)
1587
1588 CALL keyword_create(keyword, __location__, name="SC_CHECK_START", &
1589 description="Speciefies how many iteration steps will be done without "// &
1590 "a check for self consistency. Can save some time in big calculations.", &
1591 usage="SC_CHECK_START 3", &
1592 default_i_val=0)
1593 CALL section_add_keyword(section, keyword)
1594 CALL keyword_release(keyword)
1595
1596 CALL keyword_create(keyword, __location__, name="EXP_ACCURACY", &
1597 description="Accuracy for the taylor and pade approximation. "// &
1598 "This is only an upper bound bound since the norm used for the guess "// &
1599 "is an upper bound for the needed one.", &
1600 usage="EXP_ACCURACY 1.0E-6", &
1601 default_r_val=1.0e-9_dp)
1602 CALL section_add_keyword(section, keyword)
1603 CALL keyword_release(keyword)
1604
1605 CALL keyword_create(keyword, __location__, name="PROPAGATOR", &
1606 description="Which propagator should be used for the orbitals", &
1607 usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1608 enum_c_vals=s2a("ETRS", "CN", "EM"), &
1609 enum_i_vals=[do_etrs, do_cn, do_em], &
1610 enum_desc=s2a("enforced time reversible symmetry", &
1611 "Crank Nicholson propagator", &
1612 "Exponential midpoint propagator"))
1613 CALL section_add_keyword(section, keyword)
1614 CALL keyword_release(keyword)
1615
1616 CALL keyword_create(keyword, __location__, name="INITIAL_WFN", &
1617 description="Controls the initial WFN used for propagation. "// &
1618 "Note that some energy contributions may not be "// &
1619 "initialized in the restart cases, for instance "// &
1620 "electronic entropy energy in the case of smearing.", &
1621 usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1622 enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1623 enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], &
1624 enum_desc=s2a("An SCF run is performed to get the initial state.", &
1625 "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1626 " if electronic constraints or restraints are used in the previous calculation, "// &
1627 "since these do not work in the rtp scheme.", &
1628 "use the wavefunction of a real time propagation/ehrenfest run"))
1629 CALL section_add_keyword(section, keyword)
1630 CALL keyword_release(keyword)
1631
1632 CALL keyword_create(keyword, __location__, name="APPLY_WFN_MIX_INIT_RESTART", &
1633 description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1634 "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1635 "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1636 "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1637 "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1638 "apply the mixing defined in the WFN_MIX section. Default is False.", &
1639 usage="APPLY_WFN_MIX_INIT_RESTART", &
1640 default_l_val=.false., lone_keyword_l_val=.true.)
1641 CALL section_add_keyword(section, keyword)
1642 CALL keyword_release(keyword)
1643
1644 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE", &
1645 description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1646 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1647 usage="APPLY_DELTA_PULSE", &
1648 default_l_val=.false., lone_keyword_l_val=.true.)
1649 CALL section_add_keyword(section, keyword)
1650 CALL keyword_release(keyword)
1651
1652 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE_MAG", &
1653 description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1654 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1655 usage="APPLY_DELTA_PULSE_MAG", &
1656 default_l_val=.false., lone_keyword_l_val=.true.)
1657 CALL section_add_keyword(section, keyword)
1658 CALL keyword_release(keyword)
1659
1660 CALL keyword_create(keyword, __location__, name="VELOCITY_GAUGE", &
1661 description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1662 " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1663 " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1664 usage="VELOCITY_GAUGE T", &
1665 default_l_val=.false., lone_keyword_l_val=.true.)
1666 CALL section_add_keyword(section, keyword)
1667 CALL keyword_release(keyword)
1668
1669 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG", &
1670 description="Define gauge origin for magnetic perturbation", &
1671 usage="GAUGE_ORIG COM", &
1672 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1673 enum_desc=s2a("Use Center of Mass", &
1674 "Use Center of Atomic Charges", &
1675 "Use User Defined Point (Keyword:REF_POINT)", &
1676 "Use Origin of Coordinate System"), &
1677 enum_i_vals=[use_mom_ref_com, &
1678 use_mom_ref_coac, &
1679 use_mom_ref_user, &
1680 use_mom_ref_zero], &
1681 default_i_val=use_mom_ref_com)
1682 CALL section_add_keyword(section, keyword)
1683 CALL keyword_release(keyword)
1684
1685 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG_MANUAL", &
1686 description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1687 usage="GAUGE_ORIG_MANUAL x y z", &
1688 repeats=.false., &
1689 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1690 type_of_var=real_t, &
1691 unit_str='bohr')
1692 CALL section_add_keyword(section, keyword)
1693 CALL keyword_release(keyword)
1694
1695 CALL keyword_create(keyword, __location__, name="VG_COM_NL", &
1696 description="apply gauge transformed non-local potential term"// &
1697 " only affects VELOCITY_GAUGE=.TRUE.", &
1698 usage="VG_COM_NL T", &
1699 default_l_val=.true., lone_keyword_l_val=.true.)
1700 CALL section_add_keyword(section, keyword)
1701 CALL keyword_release(keyword)
1702
1703 CALL keyword_create(keyword, __location__, name="COM_NL", &
1704 description="Include non-local commutator for periodic delta pulse."// &
1705 " only affects PERIODIC=.TRUE.", &
1706 usage="COM_NL", &
1707 default_l_val=.true., lone_keyword_l_val=.true.)
1708 CALL section_add_keyword(section, keyword)
1709 CALL keyword_release(keyword)
1710
1711 CALL keyword_create(keyword, __location__, name="LEN_REP", &
1712 description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1713 " This corresponds to a 1st order perturbation in the length gauge."// &
1714 " Note that this is NOT compatible with a periodic calculation!"// &
1715 " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1716 usage="LEN_REP T", &
1717 default_l_val=.false., lone_keyword_l_val=.true.)
1718 CALL section_add_keyword(section, keyword)
1719 CALL keyword_release(keyword)
1720
1721 CALL keyword_create(keyword, __location__, name="PERIODIC", &
1722 description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1723 " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1724 " the initial wfn with the velocity operator as perturbation."// &
1725 " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1726 " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1727 " and not for restarts (RT_RESTART).", &
1728 usage="PERIODIC", &
1729 default_l_val=.true., lone_keyword_l_val=.true.)
1730 CALL section_add_keyword(section, keyword)
1731 CALL keyword_release(keyword)
1732
1733 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_DIRECTION", &
1734 description="Direction of the applied electric field. The k vector is given as"// &
1735 " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1736 " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1737 " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1738 usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], &
1739 type_of_var=integer_t)
1740 CALL section_add_keyword(section, keyword)
1741 CALL keyword_release(keyword)
1742
1743 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_SCALE", &
1744 description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1745 " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1746 " applied electric field in atomic units.", &
1747 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1748 CALL section_add_keyword(section, keyword)
1749 CALL keyword_release(keyword)
1750
1751 CALL keyword_create(keyword, __location__, name="HFX_BALANCE_IN_CORE", &
1752 description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1753 " of the integrals, balanced with respect to the in core steps.", &
1754 usage="HFX_BALANCE_IN_CORE", &
1755 default_l_val=.false., lone_keyword_l_val=.true.)
1756 CALL section_add_keyword(section, keyword)
1757 CALL keyword_release(keyword)
1758
1759 CALL keyword_create(keyword, __location__, name="MCWEENY_MAX_ITER", &
1760 description="Determines the maximum amount of McWeeny steps used after each converged"// &
1761 " step in density propagation", &
1762 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1763 CALL section_add_keyword(section, keyword)
1764 CALL keyword_release(keyword)
1765
1766 CALL keyword_create( &
1767 keyword, __location__, name="ACCURACY_REFINEMENT", &
1768 description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1769 " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1770 " reduced for these calculations.", &
1771 usage="ACCURACY_REFINEMENT", default_i_val=100)
1772 CALL section_add_keyword(section, keyword)
1773 CALL keyword_release(keyword)
1774
1775 CALL keyword_create(keyword, __location__, name="MCWEENY_EPS", &
1776 description="Threshold after which McWeeny is terminated", &
1777 usage="MCWEENY_EPS 0.00001", &
1778 default_r_val=0.0_dp)
1779 CALL section_add_keyword(section, keyword)
1780 CALL keyword_release(keyword)
1781
1782 NULLIFY (print_section)
1783 CALL section_create(print_section, __location__, name="PRINT", &
1784 description="Section of possible print options for an RTP runs", &
1785 repeats=.false.)
1786
1787 NULLIFY (print_key)
1788 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1789 description="Controls the printing within real time propagation and Eherenfest dynamics", &
1790 print_level=low_print_level, filename="__STD_OUT__")
1791 CALL section_add_subsection(print_section, print_key)
1792 CALL section_release(print_key)
1793
1794 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1795 description="Controls the dumping of the MO restart file during rtp. "// &
1796 "By default keeps a short history of three restarts. "// &
1797 "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1798 "density matrix.", &
1799 print_level=low_print_level, common_iter_levels=3, &
1800 each_iter_names=s2a("MD"), each_iter_values=[20], &
1801 add_last=add_last_numeric, filename="RESTART")
1802 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1803 description="Specifies the maximum number of backup copies.", &
1804 usage="BACKUP_COPIES {int}", &
1805 default_i_val=1)
1806 CALL section_add_keyword(print_key, keyword)
1807 CALL keyword_release(keyword)
1808 CALL section_add_subsection(print_section, print_key)
1809 CALL section_release(print_key)
1810
1811 CALL cp_print_key_section_create(print_key, __location__, "RESTART_HISTORY", &
1812 description="Dumps unique MO restart files during the run keeping all of them. "// &
1813 "In density propagation it dumps the density matrix instead", &
1814 print_level=low_print_level, common_iter_levels=0, &
1815 each_iter_names=s2a("MD"), &
1816 each_iter_values=[500], &
1817 filename="RESTART")
1818 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1819 description="Specifies the maximum number of backup copies.", &
1820 usage="BACKUP_COPIES {int}", &
1821 default_i_val=1)
1822 CALL section_add_keyword(print_key, keyword)
1823 CALL keyword_release(keyword)
1824 CALL section_add_subsection(print_section, print_key)
1825 CALL section_release(print_key)
1826
1827 CALL cp_print_key_section_create(print_key, __location__, "FIELD", &
1828 description="Print the time-dependent field applied during an EMD simulation in "// &
1829 "atomic unit.", &
1830 print_level=high_print_level, common_iter_levels=-1, &
1831 each_iter_names=s2a("MD"), &
1832 each_iter_values=[1], &
1833 filename="applied_field")
1834 CALL section_add_subsection(print_section, print_key)
1835 CALL section_release(print_key)
1836
1837 CALL create_projection_rtp_section(print_key)
1838 CALL section_add_subsection(print_section, print_key)
1839 CALL section_release(print_key)
1840
1841 CALL cp_print_key_section_create(print_key, __location__, "CURRENT_INT", &
1842 description="Print the integral of the current density (only if the"// &
1843 " imaginary part of the density is NOT zero.", &
1844 print_level=high_print_level, common_iter_levels=1, &
1845 each_iter_names=s2a("MD"), &
1846 each_iter_values=[1], &
1847 filename="rtp_j_int")
1848 CALL section_add_subsection(print_section, print_key)
1849 CALL section_release(print_key)
1850
1851 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
1852 description="Print the current during an EMD simulation to cube files.", &
1853 print_level=high_print_level, common_iter_levels=0, &
1854 each_iter_names=s2a("MD"), &
1855 each_iter_values=[20], &
1856 filename="current")
1857 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1858 description="Specifies the maximum number of backup copies.", &
1859 usage="BACKUP_COPIES {int}", &
1860 default_i_val=1)
1861 CALL section_add_keyword(print_key, keyword)
1862 CALL keyword_release(keyword)
1863 CALL keyword_create(keyword, __location__, name="STRIDE", &
1864 description="The stride (X,Y,Z) used to write the cube file "// &
1865 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1866 " 1 number valid for all components.", &
1867 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1868 CALL section_add_keyword(print_key, keyword)
1869 CALL keyword_release(keyword)
1870
1871 CALL section_add_subsection(print_section, print_key)
1872 CALL section_release(print_key)
1873
1874 ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1875 CALL cp_print_key_section_create(print_key, __location__, "DENSITY_MATRIX", &
1876 description="Prints the density matrix at iterations in clear text to a file", &
1877 print_level=high_print_level, common_iter_levels=0, &
1878 each_iter_names=s2a("MD"), &
1879 each_iter_values=[1], &
1880 filename="rho")
1881 CALL section_add_subsection(print_section, print_key)
1882 CALL section_release(print_key)
1883 ! Marek : Moments ASCII print
1884 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS", &
1885 description="Prints the time-dependent electronic moments at "// &
1886 "iterations in clear text to a file.", &
1887 print_level=high_print_level, common_iter_levels=1, &
1888 each_iter_names=s2a("MD"), &
1889 each_iter_values=[1], &
1890 filename="__STD_OUT__")
1891 CALL keyword_create(keyword, __location__, name="REFERENCE", &
1892 variants=s2a("REF"), &
1893 description="Define the reference point for the calculation of the electrostatic moment.", &
1894 usage="REFERENCE COM", &
1895 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1896 enum_desc=s2a("Use Center of Mass", &
1897 "Use Center of Atomic Charges", &
1898 "Use User Defined Point (Keyword:REFERENCE_POINT)", &
1899 "Use Origin of Coordinate System"), &
1900 enum_i_vals=[use_mom_ref_com, &
1901 use_mom_ref_coac, &
1902 use_mom_ref_user, &
1903 use_mom_ref_zero], &
1904 default_i_val=use_mom_ref_coac)
1905 CALL section_add_keyword(print_key, keyword)
1906 CALL keyword_release(keyword)
1907
1908 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
1909 variants=s2a("REF_POINT"), &
1910 description="Fixed reference point for the calculations of the electrostatic moment.", &
1911 usage="REFERENCE_POINT x y z", &
1912 repeats=.false., &
1913 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
1914 type_of_var=real_t, &
1915 unit_str='angstrom')
1916 CALL section_add_keyword(print_key, keyword)
1917 CALL keyword_release(keyword)
1918 CALL section_add_subsection(print_section, print_key)
1919 CALL section_release(print_key)
1920 ! Marek : Fourier transform of MOMENTS ASCII print
1921 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS_FT", &
1922 description="Prints the calculated Fourier transform of "// &
1923 "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1924 "can be supplied with starting time.", &
1925 print_level=medium_print_level, common_iter_levels=0, &
1926 each_iter_names=s2a("MD"), &
1927 each_iter_values=[1], &
1928 filename="MOMENTS_FT")
1929 CALL section_add_subsection(print_section, print_key)
1930 CALL section_release(print_key)
1931 ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1932 CALL cp_print_key_section_create(print_key, __location__, "POLARIZABILITY", &
1933 description="Prints the chosen element of the energy dependent polarizability tensor "// &
1934 "to a specified file. The tensor is calculated as ratio of "// &
1935 "Fourier transform of the dipole "// &
1936 "moment trace and Fourier transform of the applied field "// &
1937 "(for delta kick, constant real field is applied.", &
1938 print_level=medium_print_level, common_iter_levels=0, &
1939 each_iter_names=s2a("MD"), &
1940 each_iter_values=[1], &
1941 filename="POLARIZABILITY")
1942 CALL keyword_create(keyword, __location__, "ELEMENT", &
1943 description="Specifies the element of polarizability which is to be printed out "// &
1944 "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1945 "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1946 "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1947 type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.true.)
1948 CALL section_add_keyword(print_key, keyword)
1949 CALL keyword_release(keyword)
1950 CALL section_add_subsection(print_section, print_key)
1951 CALL section_release(print_key)
1952
1953 CALL cp_print_key_section_create(print_key, __location__, "E_CONSTITUENTS", &
1954 description="Print the energy constituents (relevant to RTP) which make up "// &
1955 "the Total Energy", &
1956 print_level=high_print_level, common_iter_levels=1, &
1957 each_iter_names=s2a("MD"), &
1958 each_iter_values=[1], &
1959 filename="rtp")
1960 CALL section_add_subsection(print_section, print_key)
1961 CALL section_release(print_key)
1962
1963 CALL section_add_subsection(section, print_section)
1964 CALL section_release(print_section)
1965
1966 ! RTBSE subsection
1967 NULLIFY (subsection)
1968 CALL create_rtbse_section(subsection)
1969 CALL section_add_subsection(section, subsection)
1970 CALL section_release(subsection)
1971 ! FT subsection
1972 CALL create_ft_section(subsection)
1973 CALL section_add_subsection(section, subsection)
1974 CALL section_release(subsection)
1975
1976 END SUBROUTINE create_rtp_section
1977! **************************************************************************************************
1978!> \brief Creates the subsection for specialized options of RTBSE code
1979!> \param section The created RTBSE section
1980!> \author Stepan Marek
1981! **************************************************************************************************
1982 SUBROUTINE create_rtbse_section(section)
1983 TYPE(section_type), POINTER :: section
1984
1985 TYPE(keyword_type), POINTER :: keyword
1986
1987 NULLIFY (keyword)
1988 cpassert(.NOT. ASSOCIATED(section))
1989
1990 CALL section_create(section, __location__, name="RTBSE", &
1991 description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
1992 "Note that running RTBSE requires previous low-scaling "// &
1993 "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
1994 "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
1995 "deallocation errors.", &
1996 repeats=.false., citations=[marek2025])
1997
1998 ! Marek : Controlling flow to RTBSE
1999 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
2000 description="Which method is used for the time propagation of electronic structure. "// &
2001 "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
2002 "Green's function instead of density matrix/molecular orbitals.", &
2003 usage="&RTBSE TDDFT", &
2004 default_i_val=rtp_method_tddft, &
2005 lone_keyword_i_val=rtp_method_bse, &
2006 enum_c_vals=s2a("TDDFT", "RTBSE"), &
2007 enum_i_vals=[rtp_method_tddft, rtp_method_bse], &
2008 enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
2009 "Use RT-BSE for Green's function propagation"))
2010 CALL section_add_keyword(section, keyword)
2011 CALL keyword_release(keyword)
2012
2013 ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
2014 CALL keyword_create(keyword, __location__, name="RTBSE_HAMILTONIAN", &
2015 description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
2016 " in the Green's propagator.", &
2017 usage="RTBSE_HAMILTONIAN G0W0", &
2018 default_i_val=rtp_bse_ham_g0w0, &
2019 enum_c_vals=s2a("KS", "G0W0"), &
2020 enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], &
2021 enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
2022 "Use G0W0 Hamiltonian for Green's function propagation"))
2023 CALL section_add_keyword(section, keyword)
2024 CALL keyword_release(keyword)
2025
2026 END SUBROUTINE create_rtbse_section
2027! **************************************************************************************************
2028!> \brief Creates the subsection for Fourier transform options applicable to RTP output
2029!> \param ft_section The created FT section
2030!> \date 11.2025
2031!> \author Stepan Marek
2032! **************************************************************************************************
2033 SUBROUTINE create_ft_section(ft_section)
2034 TYPE(section_type), POINTER :: ft_section
2035
2036 TYPE(keyword_type), POINTER :: keyword
2037 TYPE(section_type), POINTER :: subsection
2038
2039 cpassert(.NOT. ASSOCIATED(ft_section))
2040
2041 ! Create the section itself
2042 CALL section_create(ft_section, __location__, &
2043 name="FT", &
2044 description="Define parameters for Fourier transforms used in RTP outputs.", &
2045 repeats=.false.)
2046
2047 ! Start time keyword
2048 NULLIFY (keyword)
2049 CALL keyword_create(keyword, __location__, "START_TIME", &
2050 description="The starting time from which damping is applied and from which on the trace is "// &
2051 "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
2052 "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
2053 "one can specify the center of the pulse as the starting point.", &
2054 type_of_var=real_t, &
2055 unit_str="fs", &
2056 default_r_val=0.0_dp)
2057 CALL section_add_keyword(ft_section, keyword)
2058 CALL keyword_release(keyword)
2059
2060 ! Damping keyword
2061 CALL keyword_create(keyword, __location__, "DAMPING", &
2062 description="Numerical Fourier transform (required for calculation of "// &
2063 "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
2064 "when the final time trace values are far away from zero. "// &
2065 "This keyword controls the exponential damping added to the Fourier transform "// &
2066 "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
2067 "For negative values (the default), calculates the damping at the run time so that the last point "// &
2068 "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
2069 "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
2070 "the damping is not applied.", &
2071 type_of_var=real_t, &
2072 unit_str="fs", &
2073 default_r_val=-1.0_dp/femtoseconds)
2074 CALL section_add_keyword(ft_section, keyword)
2075 CALL keyword_release(keyword)
2076
2077 ! Create the Padé subsection
2078 NULLIFY (subsection)
2079 CALL section_create(subsection, __location__, name="PADE", &
2080 description=é"Defines the parameters for the Pad interpolation of the "// &
2081 "Fourier transforms used in the output of RTP. Only available with the GreenX library linked to CP2K.", &
2082 repeats=.false.)
2083
2084 ! Explicit presence of the section turns on the Padé interpolation
2085 CALL keyword_create(keyword, __location__, "_SECTION_PARAMETERS_", &
2086 description=é"Turns on the Pad interpolation", &
2087 type_of_var=logical_t, &
2088 default_l_val=.false., &
2089 lone_keyword_l_val=.true.)
2090 CALL section_add_keyword(subsection, keyword)
2091 CALL keyword_release(keyword)
2092
2093 ! Minimum interpolated energy
2094 CALL keyword_create(keyword, __location__, "E_MIN", &
2095 description=é"The minimum energy of the Pad interpolation output.", &
2096 type_of_var=real_t, &
2097 unit_str="eV", &
2098 default_r_val=0.0_dp)
2099 CALL section_add_keyword(subsection, keyword)
2100 CALL keyword_release(keyword)
2101
2102 ! Maximum interpolated energy
2103 CALL keyword_create(keyword, __location__, "E_MAX", &
2104 description=é"The maximum energy of the Pad interpolation output.", &
2105 type_of_var=real_t, &
2106 unit_str="eV", &
2107 default_r_val=100.0_dp)
2108 CALL section_add_keyword(subsection, keyword)
2109 CALL keyword_release(keyword)
2110
2111 ! Energy resolution
2112 CALL keyword_create(keyword, __location__, "E_STEP", &
2113 description=é"The energy resolution of the Pad interpolation output.", &
2114 type_of_var=real_t, &
2115 unit_str="eV", &
2116 default_r_val=0.02_dp/evolt)
2117 CALL section_add_keyword(subsection, keyword)
2118 CALL keyword_release(keyword)
2119
2120 ! Minimum fitting energy
2121 CALL keyword_create(keyword, __location__, "FIT_E_MIN", &
2122 description="The lower boundary in energy for the points "// &
2123 é"used in the fitting of Pad parameters. If negative, uses "// &
2124 "value of E_MIN (default).", &
2125 type_of_var=real_t, &
2126 unit_str="eV", &
2127 default_r_val=-1.0_dp)
2128 CALL section_add_keyword(subsection, keyword)
2129 CALL keyword_release(keyword)
2130
2131 ! Maximum fitting energy
2132 CALL keyword_create(keyword, __location__, "FIT_E_MAX", &
2133 description="The upper boundary in energy for the points "// &
2134 é"used in the fitting of Pad parameters. If negative, uses "// &
2135 "the value of E_MAX (default).", &
2136 type_of_var=real_t, &
2137 unit_str="eV", &
2138 default_r_val=-1.0_dp)
2139 CALL section_add_keyword(subsection, keyword)
2140 CALL keyword_release(keyword)
2141
2142 ! Add the Padé subsection
2143 CALL section_add_subsection(ft_section, subsection)
2144 CALL section_release(subsection)
2145 END SUBROUTINE create_ft_section
2146
2147! **************************************************************************************************
2148!> \brief Create CP2K input section for the SCCS model
2149!> \param section ...
2150!> \par History:
2151!> - Creation (10.10.2013,MK)
2152!> \author Matthias Krack (MK)
2153!> \version 1.0
2154! **************************************************************************************************
2155 SUBROUTINE create_sccs_section(section)
2156
2157 TYPE(section_type), POINTER :: section
2158
2159 TYPE(keyword_type), POINTER :: keyword
2160 TYPE(section_type), POINTER :: subsection
2161
2162 cpassert(.NOT. ASSOCIATED(section))
2163
2164 CALL section_create(section, __location__, &
2165 name="SCCS", &
2166 description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2167 citations=[fattebert2002, andreussi2012, yin2017], &
2168 n_keywords=8, &
2169 n_subsections=2, &
2170 repeats=.false.)
2171
2172 NULLIFY (keyword)
2173
2174 CALL keyword_create(keyword, __location__, &
2175 name="_SECTION_PARAMETERS_", &
2176 description="Controls the activation of the SCCS section", &
2177 usage="&SCCS ON", &
2178 default_l_val=.false., &
2179 lone_keyword_l_val=.true.)
2180 CALL section_add_keyword(section, keyword)
2181 CALL keyword_release(keyword)
2182
2183 CALL keyword_create(keyword, __location__, &
2184 name="ALPHA", &
2185 description="Solvent specific tunable parameter for the calculation of "// &
2186 "the repulsion term $G^\text{rep} = \alpha S$ "// &
2187 "where $S$ is the (quantum) surface of the cavity", &
2188 repeats=.false., &
2189 n_var=1, &
2190 type_of_var=real_t, &
2191 default_r_val=0.0_dp, &
2192 unit_str="mN/m")
2193 CALL section_add_keyword(section, keyword)
2194 CALL keyword_release(keyword)
2195
2196 CALL keyword_create(keyword, __location__, &
2197 name="BETA", &
2198 description="Solvent specific tunable parameter for the calculation of "// &
2199 "the dispersion term $G^\text{dis} = \beta V$ "// &
2200 "where $V$ is the (quantum) volume of the cavity", &
2201 repeats=.false., &
2202 n_var=1, &
2203 type_of_var=real_t, &
2204 default_r_val=0.0_dp, &
2205 unit_str="GPa")
2206 CALL section_add_keyword(section, keyword)
2207 CALL keyword_release(keyword)
2208
2209 CALL keyword_create(keyword, __location__, &
2210 name="DELTA_RHO", &
2211 description="Numerical increment for the calculation of the (quantum) "// &
2212 "surface of the solute cavity", &
2213 repeats=.false., &
2214 n_var=1, &
2215 type_of_var=real_t, &
2216 default_r_val=2.0e-5_dp)
2217 CALL section_add_keyword(section, keyword)
2218 CALL keyword_release(keyword)
2219
2220 CALL keyword_create(keyword, __location__, &
2221 name="DERIVATIVE_METHOD", &
2222 description="Method for the calculation of the numerical derivatives on the real-space grids", &
2223 usage="DERIVATIVE_METHOD cd5", &
2224 repeats=.false., &
2225 n_var=1, &
2226 default_i_val=sccs_derivative_fft, &
2227 enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2228 enum_i_vals=[sccs_derivative_fft, &
2229 sccs_derivative_cd3, &
2230 sccs_derivative_cd5, &
2231 sccs_derivative_cd7], &
2232 enum_desc=s2a("Fast Fourier transformation", &
2233 "3-point stencil central differences", &
2234 "5-point stencil central differences", &
2235 "7-point stencil central differences"))
2236 CALL section_add_keyword(section, keyword)
2237 CALL keyword_release(keyword)
2238
2239 CALL keyword_create(keyword, __location__, &
2240 name="RELATIVE_PERMITTIVITY", &
2241 variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2242 description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2243 repeats=.false., &
2244 n_var=1, &
2245 type_of_var=real_t, &
2246 default_r_val=80.0_dp, &
2247 usage="RELATIVE_PERMITTIVITY 78.36")
2248 CALL section_add_keyword(section, keyword)
2249 CALL keyword_release(keyword)
2250
2251 CALL keyword_create(keyword, __location__, &
2252 name="EPS_SCCS", &
2253 variants=s2a("EPS_ITER", "TAU_POL"), &
2254 description="Tolerance for the convergence of the polarisation density, "// &
2255 "i.e. requested accuracy for the SCCS iteration cycle", &
2256 repeats=.false., &
2257 n_var=1, &
2258 type_of_var=real_t, &
2259 default_r_val=1.0e-6_dp, &
2260 usage="EPS_ITER 1.0E-7")
2261 CALL section_add_keyword(section, keyword)
2262 CALL keyword_release(keyword)
2263
2264 CALL keyword_create(keyword, __location__, &
2265 name="EPS_SCF", &
2266 description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2267 "is converged to this threshold value", &
2268 repeats=.false., &
2269 n_var=1, &
2270 type_of_var=real_t, &
2271 default_r_val=0.5_dp, &
2272 usage="EPS_SCF 1.0E-2")
2273 CALL section_add_keyword(section, keyword)
2274 CALL keyword_release(keyword)
2275
2276 CALL keyword_create(keyword, __location__, &
2277 name="GAMMA", &
2278 variants=s2a("SURFACE_TENSION"), &
2279 description="Surface tension of the solvent used for the calculation of "// &
2280 "the cavitation term $G^\text{cav} = \gamma S$ "// &
2281 "where $S$ is the (quantum) surface of the cavity", &
2282 repeats=.false., &
2283 n_var=1, &
2284 type_of_var=real_t, &
2285 default_r_val=0.0_dp, &
2286 unit_str="mN/m")
2287 CALL section_add_keyword(section, keyword)
2288 CALL keyword_release(keyword)
2289
2290 CALL keyword_create(keyword, __location__, &
2291 name="MAX_ITER", &
2292 description="Maximum number of SCCS iteration steps performed to converge "// &
2293 "within the given tolerance", &
2294 repeats=.false., &
2295 n_var=1, &
2296 type_of_var=integer_t, &
2297 default_i_val=100, &
2298 usage="MAX_ITER 50")
2299 CALL section_add_keyword(section, keyword)
2300 CALL keyword_release(keyword)
2301
2302 CALL keyword_create(keyword, __location__, &
2303 name="METHOD", &
2304 description="Method used for the smoothing of the dielectric function", &
2305 usage="METHOD Fattebert-Gygi", &
2306 default_i_val=sccs_andreussi, &
2307 enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2308 enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi], &
2309 enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2310 "Smoothing function proposed by Fattebert and Gygi"))
2311 CALL section_add_keyword(section, keyword)
2312 CALL keyword_release(keyword)
2313
2314 CALL keyword_create(keyword, __location__, &
2315 name="MIXING", &
2316 variants=["ETA"], &
2317 description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2318 repeats=.false., &
2319 n_var=1, &
2320 type_of_var=real_t, &
2321 default_r_val=0.6_dp, &
2322 usage="MIXING 0.2")
2323 CALL section_add_keyword(section, keyword)
2324 CALL keyword_release(keyword)
2325
2326 NULLIFY (subsection)
2327
2328 CALL section_create(subsection, __location__, &
2329 name="ANDREUSSI", &
2330 description="Define the parameters of the dielectric smoothing function proposed by "// &
2331 "Andreussi et al.", &
2332 citations=[andreussi2012], &
2333 n_keywords=2, &
2334 n_subsections=0, &
2335 repeats=.false.)
2336
2337 CALL keyword_create(keyword, __location__, &
2338 name="RHO_MAX", &
2339 description="Maximum density value used for the smoothing of the dielectric function", &
2340 repeats=.false., &
2341 n_var=1, &
2342 type_of_var=real_t, &
2343 default_r_val=0.0035_dp, &
2344 usage="RHO_MAX 0.01")
2345 CALL section_add_keyword(subsection, keyword)
2346 CALL keyword_release(keyword)
2347
2348 CALL keyword_create(keyword, __location__, &
2349 name="RHO_MIN", &
2350 description="Minimum density value used for the smoothing of the dielectric function", &
2351 repeats=.false., &
2352 n_var=1, &
2353 type_of_var=real_t, &
2354 default_r_val=0.0001_dp, &
2355 usage="RHO_MIN 0.0003")
2356 CALL section_add_keyword(subsection, keyword)
2357 CALL keyword_release(keyword)
2358
2359 CALL section_add_subsection(section, subsection)
2360 CALL section_release(subsection)
2361
2362 CALL section_create(subsection, __location__, &
2363 name="FATTEBERT-GYGI", &
2364 description="Define the parameters of the dielectric smoothing function proposed by "// &
2365 "Fattebert and Gygi", &
2366 citations=[fattebert2002], &
2367 n_keywords=2, &
2368 n_subsections=0, &
2369 repeats=.false.)
2370
2371 CALL keyword_create(keyword, __location__, &
2372 name="BETA", &
2373 description="Parameter &beta; changes the width of the interface solute-solvent", &
2374 repeats=.false., &
2375 n_var=1, &
2376 type_of_var=real_t, &
2377 default_r_val=1.7_dp, &
2378 usage="BETA 1.3")
2379 CALL section_add_keyword(subsection, keyword)
2380 CALL keyword_release(keyword)
2381
2382 CALL keyword_create(keyword, __location__, &
2383 name="RHO_ZERO", &
2384 variants=["RHO0"], &
2385 description="Parameter $\rho_0$ defines the critical density in the middle "// &
2386 "of the interface solute-solvent", &
2387 repeats=.false., &
2388 n_var=1, &
2389 type_of_var=real_t, &
2390 default_r_val=0.0006_dp, &
2391 usage="RHO_ZERO 0.0004")
2392 CALL section_add_keyword(subsection, keyword)
2393 CALL keyword_release(keyword)
2394
2395 CALL section_add_subsection(section, subsection)
2396 CALL section_release(subsection)
2397
2398 END SUBROUTINE create_sccs_section
2399
2400END 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:499
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:577
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:572
input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:930
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:860
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:936
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:875
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:614
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:930
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:860
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:499
input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:620
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:860
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:499
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:940
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:860
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:869
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:898
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1153
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:875
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:890
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:577
input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:936
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1153
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1153
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:572
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1198
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:875
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:614
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:898
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:940
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:890
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:611
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:869
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1153
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:869
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:875
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:875
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:875
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:860
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:898
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1150
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:875
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:890
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:875
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1150
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:875
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:949
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:890
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:869
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:611
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:860
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1194
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:617
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1198
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:617
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:617
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:940
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:930
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1198
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:499
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:154
input_constants::rel_pot_erfc
integer, parameter, public rel_pot_erfc
Definition input_constants.F:620
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:949
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:611
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:952
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:930
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:860
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:936
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:572
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:572
input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:952
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1198
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:614
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:890
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1194
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:572
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:887
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:930
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:890
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:887
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:154
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:875
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:154
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:1055
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1225
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:122
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1335
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_kpoints::create_kpoint_set_section
subroutine, public create_kpoint_set_section(section, section_name)
...
Definition input_cp2k_kpoints.F:167
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:187
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