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