Line data Source code
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 : ! **************************************************************************************************
14 : MODULE 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 :
112 : CONTAINS
113 :
114 : ! **************************************************************************************************
115 : !> \brief creates the dft section
116 : !> \param section the section to be created
117 : !> \author fawzi
118 : ! **************************************************************************************************
119 9204 : 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 9204 : CPASSERT(.NOT. ASSOCIATED(section))
126 : CALL section_create(section, __LOCATION__, name="DFT", &
127 : description="Parameter needed by LCAO DFT programs", &
128 9204 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
129 :
130 9204 : 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 9204 : default_lc_val="BASIS_SET", n_var=1)
136 9204 : CALL section_add_keyword(section, keyword)
137 9204 : 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 9204 : default_lc_val="POTENTIAL")
143 9204 : CALL section_add_keyword(section, keyword)
144 9204 : 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 18408 : type_of_var=lchar_t)
152 9204 : CALL section_add_keyword(section, keyword)
153 9204 : 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 9204 : lone_keyword_l_val=.TRUE.)
165 9204 : CALL section_add_keyword(section, keyword)
166 9204 : 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 18408 : lone_keyword_l_val=.TRUE.)
174 9204 : CALL section_add_keyword(section, keyword)
175 9204 : 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 18408 : default_i_val=0) ! this default value is just a flag to get the above
186 9204 : CALL section_add_keyword(section, keyword)
187 9204 : 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 9204 : default_i_val=0)
192 9204 : CALL section_add_keyword(section, keyword)
193 9204 : 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 9204 : usage="PLUS_U_METHOD Lowdin")
210 9204 : CALL section_add_keyword(section, keyword)
211 9204 : 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 : "Larger tolerance values increase the probability for a spin flip. "// &
221 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
222 : "Kohn-Sham (UKS) calculations.", &
223 : usage="RELAX_MULTIPLICITY 0.00001", &
224 : repeats=.FALSE., &
225 18408 : default_r_val=0.0_dp)
226 9204 : CALL section_add_keyword(section, keyword)
227 9204 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
230 : description="Read the grid size for subcell generation in the construction of "// &
231 : "neighbor lists.", usage="SUBCELLS 1.5", &
232 9204 : n_var=1, default_r_val=2.0_dp)
233 9204 : CALL section_add_keyword(section, keyword)
234 9204 : CALL keyword_release(keyword)
235 :
236 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
237 : description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
238 : "Options={small,medium,large,huge}", &
239 : usage="AUTO_BASIS {basis_type} {basis_size}", &
240 27612 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))
241 9204 : CALL section_add_keyword(section, keyword)
242 9204 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, &
245 : name="SURFACE_DIPOLE_CORRECTION", &
246 : variants=s2a("SURFACE_DIPOLE", &
247 : "SURF_DIP"), &
248 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
249 : "the electrostatic potential with "// &
250 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
251 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
252 : usage="SURF_DIP", &
253 : default_l_val=.FALSE., &
254 : lone_keyword_l_val=.TRUE., &
255 18408 : citations=(/Bengtsson1999/))
256 9204 : CALL section_add_keyword(section, keyword)
257 9204 : CALL keyword_release(keyword)
258 :
259 : CALL keyword_create(keyword, __LOCATION__, &
260 : name="SURF_DIP_DIR", &
261 : description="Cartesian axis parallel to surface normal.", &
262 : enum_c_vals=s2a("X", "Y", "Z"), &
263 : enum_i_vals=(/1, 2, 3/), &
264 : enum_desc=s2a("Along x", "Along y", "Along z"), &
265 : n_var=1, &
266 : default_i_val=3, &
267 9204 : usage="SURF_DIP_DIR Z")
268 9204 : CALL section_add_keyword(section, keyword)
269 9204 : CALL keyword_release(keyword)
270 :
271 : CALL keyword_create(keyword, __LOCATION__, &
272 : name="SURF_DIP_POS", &
273 : description="This keyword assigns an user defined position in Angstroms "// &
274 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
275 : "The default value is -1.0_dp which appplies the correction at a position "// &
276 : "that has minimum electron density on the grid.", &
277 : usage="SURF_DIP_POS -1.0_dp", &
278 9204 : default_r_val=-1.0_dp)
279 9204 : CALL section_add_keyword(section, keyword)
280 9204 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, &
283 : name="SURF_DIP_SWITCH", &
284 : description="WARNING: Experimental feature under development that will help the "// &
285 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
286 : "surface dipole correction is switched off if the calculation does not converge in "// &
287 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
288 : "The default value is .FALSE.", &
289 : usage="SURF_DIP_SWITCH .TRUE.", &
290 : default_l_val=.FALSE., &
291 9204 : lone_keyword_l_val=.TRUE.)
292 9204 : CALL section_add_keyword(section, keyword)
293 9204 : CALL keyword_release(keyword)
294 :
295 : CALL keyword_create(keyword, __LOCATION__, &
296 : name="CORE_CORR_DIP", &
297 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
298 : "correction is switched on, presence of this keyword will adjust electron "// &
299 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
300 : "The default value is .FALSE.", &
301 : usage="CORE_CORR_DIP .TRUE.", &
302 : default_l_val=.FALSE., &
303 9204 : lone_keyword_l_val=.TRUE.)
304 9204 : CALL section_add_keyword(section, keyword)
305 9204 : CALL keyword_release(keyword)
306 :
307 : CALL keyword_create(keyword, __LOCATION__, &
308 : name="SORT_BASIS", &
309 : description="Sort basis sets according to a certain criterion. ", &
310 : enum_c_vals=s2a("DEFAULT", "EXP"), &
311 : enum_i_vals=(/basis_sort_default, basis_sort_zet/), &
312 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
313 : default_i_val=basis_sort_default, &
314 9204 : usage="SORT_BASIS EXP")
315 9204 : CALL section_add_keyword(section, keyword)
316 9204 : CALL keyword_release(keyword)
317 :
318 9204 : NULLIFY (subsection)
319 9204 : CALL create_scf_section(subsection)
320 9204 : CALL section_add_subsection(section, subsection)
321 9204 : CALL section_release(subsection)
322 :
323 9204 : CALL create_ls_scf_section(subsection)
324 9204 : CALL section_add_subsection(section, subsection)
325 9204 : CALL section_release(subsection)
326 :
327 9204 : CALL create_almo_scf_section(subsection)
328 9204 : CALL section_add_subsection(section, subsection)
329 9204 : CALL section_release(subsection)
330 :
331 9204 : CALL create_kg_section(subsection)
332 9204 : CALL section_add_subsection(section, subsection)
333 9204 : CALL section_release(subsection)
334 :
335 9204 : CALL create_harris_section(subsection)
336 9204 : CALL section_add_subsection(section, subsection)
337 9204 : CALL section_release(subsection)
338 :
339 9204 : CALL create_ec_section(subsection)
340 9204 : CALL section_add_subsection(section, subsection)
341 9204 : CALL section_release(subsection)
342 :
343 9204 : CALL create_exstate_section(subsection)
344 9204 : CALL section_add_subsection(section, subsection)
345 9204 : CALL section_release(subsection)
346 :
347 9204 : CALL create_admm_section(subsection)
348 9204 : CALL section_add_subsection(section, subsection)
349 9204 : CALL section_release(subsection)
350 :
351 9204 : CALL create_qs_section(subsection)
352 9204 : CALL section_add_subsection(section, subsection)
353 9204 : CALL section_release(subsection)
354 :
355 9204 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
356 9204 : CALL section_add_subsection(section, subsection)
357 9204 : CALL section_release(subsection)
358 :
359 9204 : CALL create_xc_section(subsection)
360 9204 : CALL section_add_subsection(section, subsection)
361 9204 : CALL section_release(subsection)
362 :
363 9204 : CALL create_relativistic_section(subsection)
364 9204 : CALL section_add_subsection(section, subsection)
365 9204 : CALL section_release(subsection)
366 :
367 9204 : CALL create_sic_section(subsection)
368 9204 : CALL section_add_subsection(section, subsection)
369 9204 : CALL section_release(subsection)
370 :
371 9204 : CALL create_low_spin_roks_section(subsection)
372 9204 : CALL section_add_subsection(section, subsection)
373 9204 : CALL section_release(subsection)
374 :
375 9204 : CALL create_efield_section(subsection)
376 9204 : CALL section_add_subsection(section, subsection)
377 9204 : CALL section_release(subsection)
378 :
379 9204 : CALL create_per_efield_section(subsection)
380 9204 : CALL section_add_subsection(section, subsection)
381 9204 : CALL section_release(subsection)
382 :
383 9204 : CALL create_ext_pot_section(subsection)
384 9204 : CALL section_add_subsection(section, subsection)
385 9204 : CALL section_release(subsection)
386 :
387 9204 : CALL create_transport_section(subsection)
388 9204 : CALL section_add_subsection(section, subsection)
389 9204 : CALL section_release(subsection)
390 :
391 : ! ZMP sections to include the external density or v_xc potential
392 9204 : CALL create_ext_den_section(subsection)
393 9204 : CALL section_add_subsection(section, subsection)
394 9204 : CALL section_release(subsection)
395 :
396 9204 : CALL create_ext_vxc_section(subsection)
397 9204 : CALL section_add_subsection(section, subsection)
398 9204 : CALL section_release(subsection)
399 :
400 9204 : CALL create_poisson_section(subsection)
401 9204 : CALL section_add_subsection(section, subsection)
402 9204 : CALL section_release(subsection)
403 :
404 9204 : CALL create_kpoints_section(subsection)
405 9204 : CALL section_add_subsection(section, subsection)
406 9204 : CALL section_release(subsection)
407 :
408 9204 : CALL create_implicit_solv_section(subsection)
409 9204 : CALL section_add_subsection(section, subsection)
410 9204 : CALL section_release(subsection)
411 :
412 9204 : CALL create_density_fitting_section(subsection)
413 9204 : CALL section_add_subsection(section, subsection)
414 9204 : CALL section_release(subsection)
415 :
416 9204 : CALL create_xas_section(subsection)
417 9204 : CALL section_add_subsection(section, subsection)
418 9204 : CALL section_release(subsection)
419 :
420 9204 : CALL create_xas_tdp_section(subsection)
421 9204 : CALL section_add_subsection(section, subsection)
422 9204 : CALL section_release(subsection)
423 :
424 9204 : CALL create_localize_section(subsection)
425 9204 : CALL section_add_subsection(section, subsection)
426 9204 : CALL section_release(subsection)
427 :
428 9204 : CALL create_rtp_section(subsection)
429 9204 : CALL section_add_subsection(section, subsection)
430 9204 : CALL section_release(subsection)
431 :
432 9204 : CALL create_print_dft_section(subsection)
433 9204 : CALL section_add_subsection(section, subsection)
434 9204 : CALL section_release(subsection)
435 :
436 9204 : CALL create_sccs_section(subsection)
437 9204 : CALL section_add_subsection(section, subsection)
438 9204 : CALL section_release(subsection)
439 :
440 9204 : CALL create_active_space_section(subsection)
441 9204 : CALL section_add_subsection(section, subsection)
442 9204 : CALL section_release(subsection)
443 :
444 9204 : CALL create_dft_smeagol_section(subsection)
445 9204 : CALL section_add_subsection(section, subsection)
446 9204 : CALL section_release(subsection)
447 :
448 9204 : CALL create_hairy_probes_section(subsection)
449 9204 : CALL section_add_subsection(section, subsection)
450 9204 : CALL section_release(subsection)
451 :
452 9204 : END SUBROUTINE create_dft_section
453 :
454 : ! **************************************************************************************************
455 : !> \brief Hairy Probe DFT Model
456 : !> \param section ...
457 : !> \author Margherita Buraschi
458 : ! **************************************************************************************************
459 :
460 9204 : SUBROUTINE create_hairy_probes_section(section)
461 : TYPE(section_type), POINTER :: section
462 :
463 : TYPE(keyword_type), POINTER :: keyword
464 :
465 9204 : NULLIFY (keyword)
466 9204 : CPASSERT(.NOT. ASSOCIATED(section))
467 : CALL section_create(section, __LOCATION__, &
468 : name="HAIRY_PROBES", &
469 : description="Sets up a Hairy Probe calculation. ", &
470 9204 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, &
473 : name="_SECTION_PARAMETERS_", &
474 : description="Controls the activation of hairy probe", &
475 : usage="&HAIRY_PROBES ON", &
476 : default_l_val=.FALSE., &
477 9204 : lone_keyword_l_val=.TRUE.)
478 9204 : CALL section_add_keyword(section, keyword)
479 9204 : CALL keyword_release(keyword)
480 :
481 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_IDS", &
482 : description="Indexes of the atoms to which the probes are attached.", &
483 : usage="ATOM_IDS <INTEGER> .. <INTEGER>", &
484 9204 : type_of_var=integer_t, n_var=-1)
485 9204 : CALL section_add_keyword(section, keyword)
486 9204 : CALL keyword_release(keyword)
487 :
488 : CALL keyword_create(keyword, __LOCATION__, name="T", &
489 : description="Electronic temperature [K]", &
490 : usage="T <REAL>", &
491 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
492 9204 : unit_str="K")
493 9204 : CALL section_add_keyword(section, keyword)
494 9204 : CALL keyword_release(keyword)
495 :
496 : CALL keyword_create(keyword, __LOCATION__, name="MU", &
497 : description="Chemical potential of the electrons in the probes [eV] ", &
498 : usage="MU <REAL>", &
499 : default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="eV"), &
500 9204 : unit_str="eV")
501 9204 : CALL section_add_keyword(section, keyword)
502 9204 : CALL keyword_release(keyword)
503 :
504 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
505 : description="Parameter for solution probes ", &
506 : usage="ALPHA <REAL>", &
507 9204 : default_r_val=1.0_dp)
508 9204 : CALL section_add_keyword(section, keyword)
509 9204 : CALL keyword_release(keyword)
510 :
511 : CALL keyword_create(keyword, __LOCATION__, name="EPS_HP", &
512 : description=" Tolerance for accuracy checks on occupation numbers "// &
513 : "calculated using hair-probes. ", &
514 : usage="EPS_HP <REAL>", &
515 9204 : default_r_val=1.0E-5_dp)
516 9204 : CALL section_add_keyword(section, keyword)
517 9204 : CALL keyword_release(keyword)
518 9204 : END SUBROUTINE create_hairy_probes_section
519 : !####################################################################################
520 :
521 : ! **************************************************************************************************
522 : !> \brief Implicit Solvation Model
523 : !> \param section ...
524 : !> \author tlaino
525 : ! **************************************************************************************************
526 9204 : SUBROUTINE create_implicit_solv_section(section)
527 : TYPE(section_type), POINTER :: section
528 :
529 : TYPE(keyword_type), POINTER :: keyword
530 : TYPE(section_type), POINTER :: print_key, subsection
531 :
532 9204 : NULLIFY (keyword, subsection, print_key)
533 9204 : CPASSERT(.NOT. ASSOCIATED(section))
534 : CALL section_create(section, __LOCATION__, name="SCRF", &
535 : description="Adds an implicit solvation model to the DFT calculation."// &
536 : " Know also as Self Consistent Reaction Field.", &
537 9204 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
538 :
539 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
540 : description="Value of the dielectric constant outside the sphere", &
541 : usage="EPS_OUT <REAL>", &
542 9204 : default_r_val=1.0_dp)
543 9204 : CALL section_add_keyword(section, keyword)
544 9204 : CALL keyword_release(keyword)
545 :
546 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
547 : description="Maximum value of L used in the multipole expansion", &
548 : usage="LMAX <INTEGER>", &
549 9204 : default_i_val=3)
550 9204 : CALL section_add_keyword(section, keyword)
551 9204 : CALL keyword_release(keyword)
552 :
553 9204 : CALL create_sphere_section(subsection)
554 9204 : CALL section_add_subsection(section, subsection)
555 9204 : CALL section_release(subsection)
556 :
557 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
558 : description="Controls the printing basic info about the method", &
559 9204 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
560 9204 : CALL section_add_subsection(section, print_key)
561 9204 : CALL section_release(print_key)
562 :
563 9204 : END SUBROUTINE create_implicit_solv_section
564 :
565 : ! **************************************************************************************************
566 : !> \brief Create Sphere cavity
567 : !> \param section ...
568 : !> \author tlaino
569 : ! **************************************************************************************************
570 9204 : SUBROUTINE create_sphere_section(section)
571 : TYPE(section_type), POINTER :: section
572 :
573 : TYPE(keyword_type), POINTER :: keyword
574 : TYPE(section_type), POINTER :: subsection
575 :
576 9204 : NULLIFY (keyword, subsection)
577 9204 : CPASSERT(.NOT. ASSOCIATED(section))
578 : CALL section_create(section, __LOCATION__, name="SPHERE", &
579 : description="Treats the implicit solvent environment like a sphere", &
580 9204 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
581 :
582 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
583 : description="Value of the spherical cavity in the dielectric medium", &
584 : usage="RADIUS <REAL>", &
585 : unit_str="angstrom", &
586 9204 : type_of_var=real_t)
587 9204 : CALL section_add_keyword(section, keyword)
588 9204 : CALL keyword_release(keyword)
589 :
590 9204 : CALL create_center_section(subsection)
591 9204 : CALL section_add_subsection(section, subsection)
592 9204 : CALL section_release(subsection)
593 :
594 9204 : END SUBROUTINE create_sphere_section
595 :
596 : ! **************************************************************************************************
597 : !> \brief ...
598 : !> \param section ...
599 : !> \author tlaino
600 : ! **************************************************************************************************
601 9204 : SUBROUTINE create_center_section(section)
602 : TYPE(section_type), POINTER :: section
603 :
604 : TYPE(keyword_type), POINTER :: keyword
605 :
606 9204 : NULLIFY (keyword)
607 9204 : CPASSERT(.NOT. ASSOCIATED(section))
608 : CALL section_create(section, __LOCATION__, name="CENTER", &
609 : description="Defines the center of the sphere.", &
610 9204 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
611 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
612 : description="Coordinates of the center of the sphere", &
613 : usage="XYZ <REAL> <REAL> <REAL>", &
614 : unit_str="angstrom", &
615 9204 : type_of_var=real_t, n_var=3)
616 9204 : CALL section_add_keyword(section, keyword)
617 9204 : CALL keyword_release(keyword)
618 :
619 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
620 : description="Defines a list of atoms to define the center of the sphere", &
621 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
622 9204 : type_of_var=integer_t, n_var=-1)
623 9204 : CALL section_add_keyword(section, keyword)
624 9204 : CALL keyword_release(keyword)
625 :
626 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
627 : description="Defines the weight used to define the center of the sphere"// &
628 : " (if ATOM_LIST is provided)", &
629 : usage="WEIGHT_TYPE (UNIT|MASS)", &
630 : enum_c_vals=(/"UNIT", "MASS"/), &
631 : enum_i_vals=(/weight_type_unit, weight_type_mass/), &
632 27612 : default_i_val=weight_type_unit)
633 9204 : CALL section_add_keyword(section, keyword)
634 9204 : CALL keyword_release(keyword)
635 :
636 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
637 : description="Specify if the center of the sphere should be fixed or"// &
638 : " allowed to move", &
639 : usage="FIXED <LOGICAL>", &
640 9204 : default_l_val=.TRUE.)
641 9204 : CALL section_add_keyword(section, keyword)
642 9204 : CALL keyword_release(keyword)
643 :
644 9204 : END SUBROUTINE create_center_section
645 :
646 : ! **************************************************************************************************
647 : !> \brief ...
648 : !> \param section ...
649 : ! **************************************************************************************************
650 9204 : SUBROUTINE create_admm_section(section)
651 : TYPE(section_type), POINTER :: section
652 :
653 : TYPE(keyword_type), POINTER :: keyword
654 :
655 9204 : NULLIFY (keyword)
656 9204 : CPASSERT(.NOT. ASSOCIATED(section))
657 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
658 : description="Parameters needed for the ADMM method.", &
659 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
660 18408 : citations=(/Guidon2010/))
661 :
662 : CALL keyword_create( &
663 : keyword, __LOCATION__, &
664 : name="ADMM_TYPE", &
665 : description="Type of ADMM (sort name) as refered in literature. "// &
666 : "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
667 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
668 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
669 : "ADMM1 method from Guidon2010", &
670 : "ADMM2 method from Guidon2010", &
671 : "ADMMS method from Merlot2014", &
672 : "ADMMP method from Merlot2014", &
673 : "ADMMQ method from Merlot2014"), &
674 : enum_i_vals=(/no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type/), &
675 : default_i_val=no_admm_type, &
676 27612 : citations=(/Guidon2010, Merlot2014/))
677 9204 : CALL section_add_keyword(section, keyword)
678 9204 : CALL keyword_release(keyword)
679 :
680 : CALL keyword_create( &
681 : keyword, __LOCATION__, &
682 : name="ADMM_PURIFICATION_METHOD", &
683 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
684 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
685 : enum_i_vals=(/do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
686 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
687 : do_admm_purify_mcweeny, do_admm_purify_none_dm/), &
688 : enum_desc=s2a("Do not apply any purification", &
689 : "Perform purification via general Cauchy representation", &
690 : "Perform purification via Cauchy representation in occupied subspace", &
691 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
692 : "Calculate MO derivatives via Cauchy representation by inversion", &
693 : "Perform original McWeeny purification via matrix multiplications", &
694 : "Do not apply any purification, works directly with density matrix"), &
695 9204 : default_i_val=do_admm_purify_mo_diag)
696 9204 : CALL section_add_keyword(section, keyword)
697 9204 : CALL keyword_release(keyword)
698 :
699 : CALL keyword_create( &
700 : keyword, __LOCATION__, &
701 : name="METHOD", &
702 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
703 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
704 : "CHARGE_CONSTRAINED_PROJECTION"), &
705 : enum_i_vals=(/do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
706 : do_admm_charge_constrained_projection/), &
707 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
708 : "Construct auxiliary density from a blocked Fock matrix,"// &
709 : " but use the original matrix for purification.", &
710 : "Construct auxiliary density from a blocked Fock matrix.", &
711 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
712 9204 : default_i_val=do_admm_basis_projection)
713 9204 : CALL section_add_keyword(section, keyword)
714 9204 : CALL keyword_release(keyword)
715 :
716 : CALL keyword_create( &
717 : keyword, __LOCATION__, &
718 : name="EXCH_SCALING_MODEL", &
719 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
720 : enum_c_vals=s2a("NONE", "MERLOT"), &
721 : enum_i_vals=(/do_admm_exch_scaling_none, do_admm_exch_scaling_merlot/), &
722 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
723 : "Exchange scaling according to Merlot (2014)"), &
724 9204 : default_i_val=do_admm_exch_scaling_none)
725 9204 : CALL section_add_keyword(section, keyword)
726 9204 : CALL keyword_release(keyword)
727 :
728 : CALL keyword_create( &
729 : keyword, __LOCATION__, &
730 : name="EXCH_CORRECTION_FUNC", &
731 : description="Exchange functional which is used for the ADMM correction. "// &
732 : "LibXC implementations require linking with LibXC", &
733 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
734 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
735 : enum_i_vals=(/do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
736 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
737 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
738 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
739 : do_admm_aux_exch_func_sx_libxc/), &
740 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
741 : "Use PBEX functional for exchange correction.", &
742 : "No correction: X(D)-x(d)-> 0.", &
743 : "Use OPTX functional for exchange correction.", &
744 : "Use Becke88X functional for exchange correction.", &
745 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
746 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
747 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
748 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
749 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
750 9204 : default_i_val=do_admm_aux_exch_func_default)
751 9204 : CALL section_add_keyword(section, keyword)
752 9204 : CALL keyword_release(keyword)
753 :
754 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
755 : description="OPTX a1 coefficient", &
756 9204 : default_r_val=1.05151_dp)
757 9204 : CALL section_add_keyword(section, keyword)
758 9204 : CALL keyword_release(keyword)
759 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
760 : description="OPTX a2 coefficient", &
761 9204 : default_r_val=1.43169_dp)
762 9204 : CALL section_add_keyword(section, keyword)
763 9204 : CALL keyword_release(keyword)
764 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
765 : description="OPTX gamma coefficient", &
766 9204 : default_r_val=0.006_dp)
767 9204 : CALL section_add_keyword(section, keyword)
768 9204 : CALL keyword_release(keyword)
769 :
770 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
771 : description="Specifies a list of atoms.", &
772 : usage="BLOCK_LIST {integer} {integer} .. {integer}", &
773 9204 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
774 9204 : CALL section_add_keyword(section, keyword)
775 9204 : CALL keyword_release(keyword)
776 :
777 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
778 : description="Define accuracy of DBCSR operations", &
779 9204 : usage="EPS_FILTER", default_r_val=0.0_dp)
780 9204 : CALL section_add_keyword(section, keyword)
781 9204 : CALL keyword_release(keyword)
782 :
783 9204 : END SUBROUTINE create_admm_section
784 :
785 : ! **************************************************************************************************
786 : !> \brief ...
787 : !> \param section ...
788 : ! **************************************************************************************************
789 9204 : SUBROUTINE create_density_fitting_section(section)
790 : TYPE(section_type), POINTER :: section
791 :
792 : TYPE(keyword_type), POINTER :: keyword
793 : TYPE(section_type), POINTER :: print_key
794 :
795 9204 : NULLIFY (keyword, print_key)
796 9204 : CPASSERT(.NOT. ASSOCIATED(section))
797 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
798 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
799 : "atomic point charges (DDAPC) charges)", &
800 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
801 18408 : citations=(/Blochl1995/))
802 :
803 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
804 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
805 : usage="NUM_GAUSS {integer}", &
806 9204 : n_var=1, type_of_var=integer_t, default_i_val=3)
807 9204 : CALL section_add_keyword(section, keyword)
808 9204 : CALL keyword_release(keyword)
809 :
810 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
811 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
812 : usage="PFACTOR {real}", &
813 9204 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
814 9204 : CALL section_add_keyword(section, keyword)
815 9204 : CALL keyword_release(keyword)
816 :
817 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
818 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
819 : " obtained with the progression factor.", &
820 : usage="MIN_RADIUS {real}", &
821 9204 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
822 9204 : CALL section_add_keyword(section, keyword)
823 9204 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
826 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
827 : " of this keyword disables all other keywords of this section.", &
828 : usage="RADII {real} {real} .. {real}", &
829 9204 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
830 9204 : CALL section_add_keyword(section, keyword)
831 9204 : CALL keyword_release(keyword)
832 :
833 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
834 : description="Cutoff for charge fit in G-space.", &
835 : usage="GCUT {real}", &
836 9204 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
837 9204 : CALL section_add_keyword(section, keyword)
838 9204 : CALL keyword_release(keyword)
839 :
840 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
841 : description="Controls the printing of basic information during the run", &
842 9204 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
843 :
844 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
845 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
846 : usage="CONDITION_NUMBER <LOGICAL>", &
847 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
848 9204 : CALL section_add_keyword(print_key, keyword)
849 9204 : CALL keyword_release(keyword)
850 :
851 9204 : CALL section_add_subsection(section, print_key)
852 9204 : CALL section_release(print_key)
853 :
854 9204 : END SUBROUTINE create_density_fitting_section
855 :
856 : ! **************************************************************************************************
857 : !> \brief creates the input section for the relativistic part
858 : !> \param section the section to create
859 : !> \author jens
860 : ! **************************************************************************************************
861 9204 : SUBROUTINE create_relativistic_section(section)
862 : TYPE(section_type), POINTER :: section
863 :
864 : TYPE(keyword_type), POINTER :: keyword
865 :
866 9204 : CPASSERT(.NOT. ASSOCIATED(section))
867 : CALL section_create(section, __LOCATION__, name="relativistic", &
868 : description="parameters needed and setup for relativistic calculations", &
869 9204 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
870 :
871 9204 : NULLIFY (keyword)
872 :
873 : CALL keyword_create(keyword, __LOCATION__, name="method", &
874 : description="type of relativistic correction used", &
875 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
876 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
877 : enum_i_vals=(/rel_none, rel_dkh, rel_zora/), &
878 : enum_desc=s2a("Use no relativistic correction", &
879 : "Use Douglas-Kroll-Hess method", &
880 9204 : "Use ZORA method"))
881 9204 : CALL section_add_keyword(section, keyword)
882 9204 : CALL keyword_release(keyword)
883 :
884 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
885 : description="The order of the DKH transformation ", &
886 9204 : usage="DKH_order 2", default_i_val=2)
887 9204 : CALL section_add_keyword(section, keyword)
888 9204 : CALL keyword_release(keyword)
889 :
890 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
891 : description="Type of ZORA method to be used", &
892 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
893 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
894 : enum_desc=s2a("Full ZORA method (not implemented)", &
895 : "ZORA with atomic model potential", &
896 : "Scaled ZORA with atomic model potential"), &
897 9204 : enum_i_vals=(/rel_zora_full, rel_zora_mp, rel_sczora_mp/))
898 9204 : CALL section_add_keyword(section, keyword)
899 9204 : CALL keyword_release(keyword)
900 :
901 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
902 : description="Type of DKH transformation", &
903 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
904 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
905 : enum_i_vals=(/rel_trans_full, rel_trans_molecule, rel_trans_atom/), &
906 : enum_desc=s2a("Use full matrix transformation", &
907 : "Use transformation blocked by molecule", &
908 9204 : "Use atomic blocks"))
909 9204 : CALL section_add_keyword(section, keyword)
910 9204 : CALL keyword_release(keyword)
911 :
912 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
913 : description="The minimal atomic number considered for atom transformation", &
914 9204 : usage="z_cutoff 50", default_i_val=1)
915 9204 : CALL section_add_keyword(section, keyword)
916 9204 : CALL keyword_release(keyword)
917 :
918 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
919 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
920 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
921 : enum_c_vals=s2a("FULL", "ERFC"), &
922 9204 : enum_i_vals=(/rel_pot_full, rel_pot_erfc/))
923 9204 : CALL section_add_keyword(section, keyword)
924 9204 : CALL keyword_release(keyword)
925 :
926 9204 : END SUBROUTINE create_relativistic_section
927 :
928 : ! **************************************************************************************************
929 : !> \brief creates the KG section
930 : !> \param section ...
931 : !> \author Martin Haeufel [2012.07]
932 : ! **************************************************************************************************
933 9204 : SUBROUTINE create_kg_section(section)
934 : TYPE(section_type), POINTER :: section
935 :
936 : TYPE(keyword_type), POINTER :: keyword
937 : TYPE(section_type), POINTER :: print_key, subsection
938 :
939 9204 : CPASSERT(.NOT. ASSOCIATED(section))
940 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
941 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
942 : " into molecular subunits", &
943 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
944 36816 : citations=(/Iannuzzi2006, Brelaz1979, Andermatt2016/))
945 :
946 9204 : NULLIFY (keyword, subsection, print_key)
947 :
948 : ! add a XC section
949 9204 : CALL create_xc_section(subsection)
950 9204 : CALL section_add_subsection(section, subsection)
951 9204 : CALL section_release(subsection)
952 :
953 : ! add LRI section
954 9204 : CALL create_lrigpw_section(subsection)
955 9204 : CALL section_add_subsection(section, subsection)
956 9204 : CALL section_release(subsection)
957 :
958 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
959 : description="Which algorithm to use for coloring.", &
960 : usage="COLORING_METHOD GREEDY", &
961 : default_i_val=kg_color_dsatur, &
962 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
963 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
964 : "Greedy, fast coloring, less accurate"), &
965 9204 : enum_i_vals=(/kg_color_dsatur, kg_color_greedy/))
966 9204 : CALL section_add_keyword(section, keyword)
967 9204 : CALL keyword_release(keyword)
968 :
969 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
970 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
971 : usage="TNADD_METHOD ATOMIC", &
972 : default_i_val=kg_tnadd_embed, &
973 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
974 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
975 : "Use full embedding potential with RI density fitting", &
976 : "Use sum of atomic model potentials", &
977 : "Do not use kinetic energy embedding"), &
978 9204 : enum_i_vals=(/kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none/))
979 9204 : CALL section_add_keyword(section, keyword)
980 9204 : CALL keyword_release(keyword)
981 :
982 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
983 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
984 : usage="INTEGRATION_GRID MEDIUM", &
985 9204 : default_c_val="MEDIUM")
986 9204 : CALL section_add_keyword(section, keyword)
987 9204 : CALL keyword_release(keyword)
988 :
989 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
990 : description="Print section", &
991 9204 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
992 :
993 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
994 : description="Controls the printing of the neighbor lists.", &
995 9204 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
996 :
997 : CALL keyword_create(keyword, __LOCATION__, &
998 : name="SAB_ORB_FULL", &
999 : description="Activates the printing of the full orbital "// &
1000 : "orbital neighbor lists.", &
1001 : default_l_val=.FALSE., &
1002 9204 : lone_keyword_l_val=.TRUE.)
1003 9204 : CALL section_add_keyword(print_key, keyword)
1004 9204 : CALL keyword_release(keyword)
1005 :
1006 : CALL keyword_create(keyword, __LOCATION__, &
1007 : name="SAB_ORB_MOLECULAR", &
1008 : description="Activates the printing of the orbital "// &
1009 : "orbital neighbor lists for molecular subsets.", &
1010 : default_l_val=.FALSE., &
1011 9204 : lone_keyword_l_val=.TRUE.)
1012 9204 : CALL section_add_keyword(print_key, keyword)
1013 9204 : CALL keyword_release(keyword)
1014 :
1015 : CALL keyword_create(keyword, __LOCATION__, &
1016 : name="SAC_KIN", &
1017 : description="Activates the printing of the orbital "// &
1018 : "atomic potential neighbor list.", &
1019 : default_l_val=.FALSE., &
1020 9204 : lone_keyword_l_val=.TRUE.)
1021 9204 : CALL section_add_keyword(print_key, keyword)
1022 9204 : CALL keyword_release(keyword)
1023 :
1024 9204 : CALL section_add_subsection(subsection, print_key)
1025 9204 : CALL section_release(print_key)
1026 :
1027 9204 : CALL section_add_subsection(section, subsection)
1028 9204 : CALL section_release(subsection)
1029 :
1030 9204 : END SUBROUTINE create_kg_section
1031 :
1032 : ! **************************************************************************************************
1033 : !> \brief Create the BSSE section for counterpoise correction
1034 : !> \param section the section to create
1035 : !> \author teo
1036 : ! **************************************************************************************************
1037 9188 : SUBROUTINE create_bsse_section(section)
1038 : TYPE(section_type), POINTER :: section
1039 :
1040 : TYPE(keyword_type), POINTER :: keyword
1041 : TYPE(section_type), POINTER :: subsection
1042 :
1043 9188 : CPASSERT(.NOT. ASSOCIATED(section))
1044 : CALL section_create(section, __LOCATION__, name="BSSE", &
1045 : description="This section is used to set up the BSSE calculation. "// &
1046 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1047 : "with the GHOST keyword specified, in addition to the other required fields.", &
1048 9188 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1049 :
1050 9188 : NULLIFY (keyword, subsection)
1051 : ! FRAGMENT SECTION
1052 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
1053 : description="Specify the atom number belonging to this fragment.", &
1054 9188 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1055 :
1056 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1057 : description="Specifies a list of atoms.", &
1058 : usage="LIST {integer} {integer} .. {integer}", &
1059 9188 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
1060 9188 : CALL section_add_keyword(subsection, keyword)
1061 9188 : CALL keyword_release(keyword)
1062 :
1063 9188 : CALL section_add_subsection(section, subsection)
1064 9188 : CALL section_release(subsection)
1065 :
1066 : ! CONFIGURATION SECTION
1067 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
1068 : description="Specify additional parameters for the combinatorial configurations. "// &
1069 : "Use this section to manually specify charge and multiplicity of the fragments "// &
1070 : "and their combinations.", &
1071 9188 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1072 :
1073 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
1074 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1075 : "1 specifies the respective fragment as used, 0 as unused.", &
1076 : usage="GLB_CONF {integer} {integer} .. {integer}", &
1077 9188 : n_var=-1, type_of_var=integer_t)
1078 9188 : CALL section_add_keyword(subsection, keyword)
1079 9188 : CALL keyword_release(keyword)
1080 :
1081 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
1082 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1083 : "1 specifies the respective fragment as real, 0 as ghost.", &
1084 : usage="SUB_CONF {integer} {integer} .. {integer}", &
1085 9188 : n_var=-1, type_of_var=integer_t)
1086 9188 : CALL section_add_keyword(subsection, keyword)
1087 9188 : CALL keyword_release(keyword)
1088 :
1089 : CALL keyword_create(keyword, __LOCATION__, &
1090 : name="MULTIPLICITY", &
1091 : variants=(/"MULTIP"/), &
1092 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1093 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1094 : "even number and 2 (doublet) for an odd number of electrons.", &
1095 : usage="MULTIPLICITY 3", &
1096 18376 : default_i_val=0) ! this default value is just a flag to get the above
1097 9188 : CALL section_add_keyword(subsection, keyword)
1098 9188 : CALL keyword_release(keyword)
1099 :
1100 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1101 : description="The total charge for each fragment.", &
1102 : usage="CHARGE -1", &
1103 9188 : default_i_val=0)
1104 9188 : CALL section_add_keyword(subsection, keyword)
1105 9188 : CALL keyword_release(keyword)
1106 9188 : CALL section_add_subsection(section, subsection)
1107 9188 : CALL section_release(subsection)
1108 :
1109 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
1110 : description="This section contains the energies of the fragments already"// &
1111 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1112 9188 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1113 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1114 : description="The energy computed for each fragment", repeats=.TRUE., &
1115 9188 : usage="{REAL}", type_of_var=real_t)
1116 9188 : CALL section_add_keyword(subsection, keyword)
1117 9188 : CALL keyword_release(keyword)
1118 9188 : CALL section_add_subsection(section, subsection)
1119 9188 : CALL section_release(subsection)
1120 :
1121 9188 : CALL create_print_bsse_section(subsection)
1122 9188 : CALL section_add_subsection(section, subsection)
1123 9188 : CALL section_release(subsection)
1124 :
1125 9188 : END SUBROUTINE create_bsse_section
1126 :
1127 : ! **************************************************************************************************
1128 : !> \brief Create the print bsse section
1129 : !> \param section the section to create
1130 : !> \author teo
1131 : ! **************************************************************************************************
1132 9188 : SUBROUTINE create_print_bsse_section(section)
1133 : TYPE(section_type), POINTER :: section
1134 :
1135 : TYPE(section_type), POINTER :: print_key
1136 :
1137 9188 : CPASSERT(.NOT. ASSOCIATED(section))
1138 : CALL section_create(section, __LOCATION__, name="print", &
1139 : description="Section of possible print options in BSSE code.", &
1140 9188 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1141 :
1142 9188 : NULLIFY (print_key)
1143 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1144 : description="Controls the printing of information regarding the run.", &
1145 9188 : print_level=low_print_level, filename="__STD_OUT__")
1146 9188 : CALL section_add_subsection(section, print_key)
1147 9188 : CALL section_release(print_key)
1148 :
1149 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1150 : description="Controls the dumping of the restart file during BSSE runs. "// &
1151 : "By default the restart is updated after each configuration calculation is "// &
1152 : "completed.", &
1153 : print_level=silent_print_level, common_iter_levels=0, &
1154 9188 : add_last=add_last_numeric, filename="")
1155 9188 : CALL section_add_subsection(section, print_key)
1156 9188 : CALL section_release(print_key)
1157 :
1158 9188 : END SUBROUTINE create_print_bsse_section
1159 :
1160 : ! **************************************************************************************************
1161 : !> \brief input section for optional parameters for RIGPW
1162 : !> \param section the section to create
1163 : !> \author JGH [06.2017]
1164 : ! **************************************************************************************************
1165 0 : SUBROUTINE create_rigpw_section(section)
1166 : TYPE(section_type), POINTER :: section
1167 :
1168 0 : CPASSERT(.NOT. ASSOCIATED(section))
1169 : CALL section_create(section, __LOCATION__, name="RIGPW", &
1170 : description="This section specifies optional parameters for RIGPW.", &
1171 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1172 :
1173 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1174 : ! description="Specifies whether to calculate the inverse or the "// &
1175 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
1176 : ! "basis set. Calculating the pseudoinverse is necessary "// &
1177 : ! "for very large auxiliary basis sets, but more expensive. "// &
1178 : ! "Using the pseudoinverse, consistent forces are not "// &
1179 : ! "guaranteed yet.", &
1180 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
1181 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1182 : ! "AUTOSELECT"), &
1183 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1184 : ! "Calculate the pseuodinverse of the overlap matrix "// &
1185 : ! "using singular value decomposition.", &
1186 : ! "Calculate the pseudoinverse of the overlap matrix "// &
1187 : ! "by prior diagonalization.", &
1188 : ! "Choose automatically for each pair whether to "// &
1189 : ! "calculate the inverse or pseudoinverse based on the "// &
1190 : ! "condition number of the overlap matrix for each pair. "// &
1191 : ! "Calculating the pseudoinverse is much more expensive."), &
1192 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1193 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1194 : ! default_i_val=do_lri_inv)
1195 : ! CALL section_add_keyword(section, keyword)
1196 : ! CALL keyword_release(keyword)
1197 :
1198 0 : END SUBROUTINE create_rigpw_section
1199 :
1200 : ! **************************************************************************************************
1201 : !> \brief creates the multigrid
1202 : !> \param section input section to create
1203 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1204 : !> should be created
1205 : !> \author fawzi
1206 : ! **************************************************************************************************
1207 18392 : SUBROUTINE create_mgrid_section(section, create_subsections)
1208 : TYPE(section_type), POINTER :: section
1209 : LOGICAL, INTENT(in) :: create_subsections
1210 :
1211 : TYPE(keyword_type), POINTER :: keyword
1212 : TYPE(section_type), POINTER :: subsection
1213 :
1214 18392 : CPASSERT(.NOT. ASSOCIATED(section))
1215 : CALL section_create(section, __LOCATION__, name="mgrid", &
1216 : description="multigrid information", &
1217 18392 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1218 18392 : NULLIFY (keyword)
1219 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
1220 : description="The number of multigrids to use", &
1221 18392 : usage="ngrids 1", default_i_val=4)
1222 18392 : CALL section_add_keyword(section, keyword)
1223 18392 : CALL keyword_release(keyword)
1224 :
1225 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
1226 : description="The cutoff of the finest grid level. Default value for "// &
1227 : "SE or DFTB calculation is 1.0 [Ry].", &
1228 : usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
1229 18392 : unit_str="Ry"), n_var=1, unit_str="Ry")
1230 18392 : CALL section_add_keyword(section, keyword)
1231 18392 : CALL keyword_release(keyword)
1232 :
1233 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
1234 : description="Factor used to find the cutoff of the multigrids that"// &
1235 : " where not given explicitly", &
1236 18392 : usage="progression_factor <integer>", default_r_val=3._dp)
1237 18392 : CALL section_add_keyword(section, keyword)
1238 18392 : CALL keyword_release(keyword)
1239 :
1240 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
1241 : description="If the grids should be commensurate. If true overrides "// &
1242 : "the progression factor and the cutoffs of the sub grids", &
1243 : usage="commensurate", default_l_val=.FALSE., &
1244 18392 : lone_keyword_l_val=.TRUE.)
1245 18392 : CALL section_add_keyword(section, keyword)
1246 18392 : CALL keyword_release(keyword)
1247 :
1248 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
1249 : description="If both rho and rho_gspace are needed ", &
1250 : usage="realspace", default_l_val=.FALSE., &
1251 18392 : lone_keyword_l_val=.TRUE.)
1252 18392 : CALL section_add_keyword(section, keyword)
1253 18392 : CALL keyword_release(keyword)
1254 :
1255 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1256 : variants=(/"RELATIVE_CUTOFF"/), &
1257 : description="Determines the grid at which a Gaussian is mapped,"// &
1258 : " giving the cutoff used for a gaussian with alpha=1."// &
1259 : " A value 50+-10Ry might be required for highly accurate results,"// &
1260 : " Or for simulations with a variable cell."// &
1261 : " Versions prior to 2.3 used a default of 30Ry.", &
1262 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1263 36784 : unit_str="Ry")
1264 18392 : CALL section_add_keyword(section, keyword)
1265 18392 : CALL keyword_release(keyword)
1266 :
1267 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
1268 : description="Activate a manual setting of the multigrids", &
1269 18392 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
1270 18392 : CALL section_add_keyword(section, keyword)
1271 18392 : CALL keyword_release(keyword)
1272 :
1273 : CALL keyword_create(keyword, __LOCATION__, &
1274 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1275 : description="Skips load balancing on distributed multigrids. "// &
1276 : "Memory usage is O(p) so may be used "// &
1277 : "for all but the very largest runs.", &
1278 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1279 : default_l_val=.FALSE., &
1280 18392 : lone_keyword_l_val=.TRUE.)
1281 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1282 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1283 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1284 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1285 :
1286 18392 : CALL section_add_keyword(section, keyword)
1287 18392 : CALL keyword_release(keyword)
1288 :
1289 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
1290 : variants=(/"CUTOFF_LIST"/), &
1291 : description="List of cutoff values to set up multigrids manually", &
1292 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1293 : n_var=-1, &
1294 : type_of_var=real_t, &
1295 36784 : unit_str="Ry")
1296 18392 : CALL section_add_keyword(section, keyword)
1297 18392 : CALL keyword_release(keyword)
1298 :
1299 18392 : IF (create_subsections) THEN
1300 9204 : NULLIFY (subsection)
1301 9204 : CALL create_rsgrid_section(subsection)
1302 9204 : CALL section_add_subsection(section, subsection)
1303 9204 : CALL section_release(subsection)
1304 :
1305 9204 : NULLIFY (subsection)
1306 9204 : CALL create_interp_section(subsection)
1307 9204 : CALL section_add_subsection(section, subsection)
1308 9204 : CALL section_release(subsection)
1309 : END IF
1310 18392 : END SUBROUTINE create_mgrid_section
1311 :
1312 : ! **************************************************************************************************
1313 : !> \brief creates the interpolation section
1314 : !> \param section ...
1315 : !> \author tlaino
1316 : ! **************************************************************************************************
1317 73520 : SUBROUTINE create_interp_section(section)
1318 : TYPE(section_type), POINTER :: section
1319 :
1320 : TYPE(keyword_type), POINTER :: keyword
1321 : TYPE(section_type), POINTER :: print_key
1322 :
1323 73520 : CPASSERT(.NOT. ASSOCIATED(section))
1324 : CALL section_create(section, __LOCATION__, name="interpolator", &
1325 : description="kind of interpolation used between the multigrids", &
1326 73520 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1327 :
1328 73520 : NULLIFY (keyword, print_key)
1329 :
1330 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
1331 : description="the interpolator to use", &
1332 : usage="kind spline3", &
1333 : default_i_val=pw_interp, &
1334 : enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1335 : enum_i_vals=(/pw_interp, &
1336 73520 : spline3_nopbc_interp, spline3_pbc_interp/))
1337 73520 : CALL section_add_keyword(section, keyword)
1338 73520 : CALL keyword_release(keyword)
1339 :
1340 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
1341 : description="if a non unrolled calculation is to be performed in parallel", &
1342 : usage="safe_computation OFF", &
1343 : default_l_val=.FALSE., &
1344 73520 : lone_keyword_l_val=.TRUE.)
1345 73520 : CALL section_add_keyword(section, keyword)
1346 73520 : CALL keyword_release(keyword)
1347 :
1348 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
1349 : description="the approximate inverse to use to get the starting point"// &
1350 : " for the linear solver of the spline3 methods", &
1351 : usage="aint_precond copy", &
1352 : default_i_val=precond_spl3_aint, &
1353 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1354 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1355 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1356 73520 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1357 73520 : CALL section_add_keyword(section, keyword)
1358 73520 : CALL keyword_release(keyword)
1359 :
1360 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
1361 : description="The preconditioner used"// &
1362 : " for the linear solver of the spline3 methods", &
1363 : usage="PRECOND copy", &
1364 : default_i_val=precond_spl3_3, &
1365 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1366 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1367 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1368 73520 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1369 73520 : CALL section_add_keyword(section, keyword)
1370 73520 : CALL keyword_release(keyword)
1371 :
1372 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
1373 : description="accuracy on the solution for spline3 the interpolators", &
1374 73520 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1375 73520 : CALL section_add_keyword(section, keyword)
1376 73520 : CALL keyword_release(keyword)
1377 :
1378 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
1379 : description="accuracy on the residual for spline3 the interpolators", &
1380 73520 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1381 73520 : CALL section_add_keyword(section, keyword)
1382 73520 : CALL keyword_release(keyword)
1383 :
1384 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
1385 : variants=(/'maxiter'/), &
1386 : description="the maximum number of iterations", &
1387 147040 : usage="max_iter 200", default_i_val=100)
1388 73520 : CALL section_add_keyword(section, keyword)
1389 73520 : CALL keyword_release(keyword)
1390 :
1391 73520 : NULLIFY (print_key)
1392 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
1393 : description="if convergence information about the linear solver"// &
1394 : " of the spline methods should be printed", &
1395 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1396 : each_iter_values=(/10/), filename="__STD_OUT__", &
1397 73520 : add_last=add_last_numeric)
1398 73520 : CALL section_add_subsection(section, print_key)
1399 73520 : CALL section_release(print_key)
1400 :
1401 73520 : END SUBROUTINE create_interp_section
1402 :
1403 : ! **************************************************************************************************
1404 : !> \brief creates the sic (self interaction correction) section
1405 : !> \param section ...
1406 : !> \author fawzi
1407 : ! **************************************************************************************************
1408 9204 : SUBROUTINE create_sic_section(section)
1409 : TYPE(section_type), POINTER :: section
1410 :
1411 : TYPE(keyword_type), POINTER :: keyword
1412 :
1413 9204 : CPASSERT(.NOT. ASSOCIATED(section))
1414 : CALL section_create(section, __LOCATION__, name="sic", &
1415 : description="parameters for the self interaction correction", &
1416 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
1417 36816 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
1418 :
1419 9204 : NULLIFY (keyword)
1420 :
1421 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
1422 : description="Scaling of the coulomb term in sic [experimental]", &
1423 : usage="SIC_SCALING_A 0.5", &
1424 : citations=(/VandeVondele2005b/), &
1425 18408 : default_r_val=1.0_dp)
1426 9204 : CALL section_add_keyword(section, keyword)
1427 9204 : CALL keyword_release(keyword)
1428 :
1429 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
1430 : description="Scaling of the xc term in sic [experimental]", &
1431 : usage="SIC_SCALING_B 0.5", &
1432 : citations=(/VandeVondele2005b/), &
1433 18408 : default_r_val=1.0_dp)
1434 9204 : CALL section_add_keyword(section, keyword)
1435 9204 : CALL keyword_release(keyword)
1436 :
1437 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
1438 : description="Method used to remove the self interaction", &
1439 : usage="SIC_METHOD MAURI_US", &
1440 : default_i_val=sic_none, &
1441 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1442 : enum_i_vals=(/sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo/), &
1443 : enum_desc=s2a("Do not apply a sic correction", &
1444 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1445 : " on the spin density / doublet unpaired orbital", &
1446 : "Employ a (scaled) Perdew-Zunger expression"// &
1447 : " on the spin density / doublet unpaired orbital", &
1448 : "The average density correction", &
1449 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1450 36816 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
1451 9204 : CALL section_add_keyword(section, keyword)
1452 9204 : CALL keyword_release(keyword)
1453 :
1454 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
1455 : description="Type of orbitals treated with the SIC", &
1456 : usage="ORBITAL_SET ALL", &
1457 : default_i_val=sic_list_unpaired, &
1458 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
1459 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1460 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
1461 9204 : enum_i_vals=(/sic_list_unpaired, sic_list_all/))
1462 9204 : CALL section_add_keyword(section, keyword)
1463 9204 : CALL keyword_release(keyword)
1464 :
1465 9204 : END SUBROUTINE create_sic_section
1466 :
1467 : ! **************************************************************************************************
1468 : !> \brief creates the low spin roks section
1469 : !> \param section ...
1470 : !> \author Joost VandeVondele
1471 : ! **************************************************************************************************
1472 9204 : SUBROUTINE create_low_spin_roks_section(section)
1473 : TYPE(section_type), POINTER :: section
1474 :
1475 : TYPE(keyword_type), POINTER :: keyword
1476 :
1477 9204 : CPASSERT(.NOT. ASSOCIATED(section))
1478 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
1479 : description="Specify the details of the low spin ROKS method. "// &
1480 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1481 : " with a energy scaling factor, and a prescription of the spin state.", &
1482 9204 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1483 :
1484 9204 : NULLIFY (keyword)
1485 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
1486 : description="The scaling factors for each term added to the total energy. "// &
1487 : "This list should contain one number for each term added to the total energy.", &
1488 : usage="ENERGY_SCALING 1.0 -1.0 ", &
1489 9204 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
1490 9204 : CALL section_add_keyword(section, keyword)
1491 9204 : CALL keyword_release(keyword)
1492 : CALL keyword_create( &
1493 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
1494 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1495 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
1496 : usage="SPIN_CONFIGURATION 1 2", &
1497 9204 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1498 9204 : CALL section_add_keyword(section, keyword)
1499 9204 : CALL keyword_release(keyword)
1500 :
1501 9204 : END SUBROUTINE create_low_spin_roks_section
1502 :
1503 : ! **************************************************************************************************
1504 : !> \brief ...
1505 : !> \param section ...
1506 : ! **************************************************************************************************
1507 9204 : SUBROUTINE create_rtp_section(section)
1508 : TYPE(section_type), POINTER :: section
1509 :
1510 : TYPE(keyword_type), POINTER :: keyword
1511 : TYPE(section_type), POINTER :: print_key, print_section, subsection
1512 :
1513 9204 : NULLIFY (keyword)
1514 9204 : CPASSERT(.NOT. ASSOCIATED(section))
1515 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
1516 : description="Parameters needed to set up the real time propagation"// &
1517 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
1518 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
1519 27612 : citations=(/Kunert2003, Andermatt2016/))
1520 :
1521 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1522 : description="Maximal number of iterations for the self consistent propagator loop.", &
1523 : usage="MAX_ITER 10", &
1524 9204 : default_i_val=10)
1525 9204 : CALL section_add_keyword(section, keyword)
1526 9204 : CALL keyword_release(keyword)
1527 :
1528 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1529 : description="Convergence criterion for the self consistent propagator loop.", &
1530 : usage="EPS_ITER 1.0E-5", &
1531 9204 : default_r_val=1.0E-7_dp)
1532 9204 : CALL section_add_keyword(section, keyword)
1533 9204 : CALL keyword_release(keyword)
1534 :
1535 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
1536 : description="Speciefies how many steps will be used for extrapolation. "// &
1537 : "One will be always used which is means X(t+dt)=X(t)", &
1538 : usage="ASPC_ORDER 3", &
1539 9204 : default_i_val=3)
1540 9204 : CALL section_add_keyword(section, keyword)
1541 9204 : CALL keyword_release(keyword)
1542 :
1543 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
1544 : description="Which method should be used to calculate the exponential"// &
1545 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1546 : "and ARNOLDI otherwise.", &
1547 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1548 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1549 : enum_i_vals=(/do_taylor, do_pade, do_arnoldi, do_bch, do_exact/), &
1550 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1551 : " with a taylor expansion of the exponential.", &
1552 : "uses scaling and squaring together with the pade approximation", &
1553 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1554 : "combination with Crank Nicholson or density propagation", &
1555 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1556 : " only works for density propagation", &
1557 : "Uses diagonalisation of the exponent matrices to determine the "// &
1558 9204 : "matrix exponential exactly. Only implemented for GWBSE."))
1559 9204 : CALL section_add_keyword(section, keyword)
1560 9204 : CALL keyword_release(keyword)
1561 :
1562 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
1563 : description="The density matrix is propagated instead of the molecular orbitals. "// &
1564 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1565 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1566 : usage="DENSITY_PROPAGATION .TRUE.", &
1567 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1568 9204 : CALL section_add_keyword(section, keyword)
1569 9204 : CALL keyword_release(keyword)
1570 :
1571 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
1572 : description="Speciefies how many iteration steps will be done without "// &
1573 : "a check for self consistency. Can save some time in big calculations.", &
1574 : usage="SC_CHECK_START 3", &
1575 9204 : default_i_val=0)
1576 9204 : CALL section_add_keyword(section, keyword)
1577 9204 : CALL keyword_release(keyword)
1578 :
1579 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
1580 : description="Accuracy for the taylor and pade approximation. "// &
1581 : "This is only an upper bound bound since the norm used for the guess "// &
1582 : "is an upper bound for the needed one.", &
1583 : usage="EXP_ACCURACY 1.0E-6", &
1584 9204 : default_r_val=1.0E-9_dp)
1585 9204 : CALL section_add_keyword(section, keyword)
1586 9204 : CALL keyword_release(keyword)
1587 :
1588 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
1589 : description="Which propagator should be used for the orbitals", &
1590 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1591 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
1592 : enum_i_vals=(/do_etrs, do_cn, do_em/), &
1593 : enum_desc=s2a("enforced time reversible symmetry", &
1594 : "Crank Nicholson propagator", &
1595 9204 : "Exponential midpoint propagator"))
1596 9204 : CALL section_add_keyword(section, keyword)
1597 9204 : CALL keyword_release(keyword)
1598 :
1599 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
1600 : description="Controls the initial WFN used for propagation. "// &
1601 : "Note that some energy contributions may not be "// &
1602 : "initialized in the restart cases, for instance "// &
1603 : "electronic entropy energy in the case of smearing.", &
1604 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1605 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1606 : enum_i_vals=(/use_scf_wfn, use_restart_wfn, use_rt_restart/), &
1607 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
1608 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1609 : " if electronic constraints or restraints are used in the previous calculation, "// &
1610 : "since these do not work in the rtp scheme.", &
1611 9204 : "use the wavefunction of a real time propagation/ehrenfest run"))
1612 9204 : CALL section_add_keyword(section, keyword)
1613 9204 : CALL keyword_release(keyword)
1614 :
1615 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
1616 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1617 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1618 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1619 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1620 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1621 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
1622 : usage="APPLY_WFN_MIX_INIT_RESTART", &
1623 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1624 9204 : CALL section_add_keyword(section, keyword)
1625 9204 : CALL keyword_release(keyword)
1626 :
1627 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
1628 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1629 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1630 : usage="APPLY_DELTA_PULSE", &
1631 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1632 9204 : CALL section_add_keyword(section, keyword)
1633 9204 : CALL keyword_release(keyword)
1634 :
1635 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
1636 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1637 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1638 : usage="APPLY_DELTA_PULSE_MAG", &
1639 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1640 9204 : CALL section_add_keyword(section, keyword)
1641 9204 : CALL keyword_release(keyword)
1642 :
1643 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
1644 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1645 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1646 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1647 : usage="VELOCITY_GAUGE T", &
1648 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1649 9204 : CALL section_add_keyword(section, keyword)
1650 9204 : CALL keyword_release(keyword)
1651 :
1652 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
1653 : description="Define gauge origin for magnetic perturbation", &
1654 : usage="GAUGE_ORIG COM", &
1655 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1656 : enum_desc=s2a("Use Center of Mass", &
1657 : "Use Center of Atomic Charges", &
1658 : "Use User Defined Point (Keyword:REF_POINT)", &
1659 : "Use Origin of Coordinate System"), &
1660 : enum_i_vals=(/use_mom_ref_com, &
1661 : use_mom_ref_coac, &
1662 : use_mom_ref_user, &
1663 : use_mom_ref_zero/), &
1664 9204 : default_i_val=use_mom_ref_com)
1665 9204 : CALL section_add_keyword(section, keyword)
1666 9204 : CALL keyword_release(keyword)
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
1669 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1670 : usage="GAUGE_ORIG_MANUAL x y z", &
1671 : repeats=.FALSE., &
1672 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1673 : type_of_var=real_t, &
1674 9204 : unit_str='bohr')
1675 9204 : CALL section_add_keyword(section, keyword)
1676 9204 : CALL keyword_release(keyword)
1677 :
1678 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
1679 : description="apply gauge transformed non-local potential term"// &
1680 : " only affects VELOCITY_GAUGE=.TRUE.", &
1681 : usage="VG_COM_NL T", &
1682 9204 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1683 9204 : CALL section_add_keyword(section, keyword)
1684 9204 : CALL keyword_release(keyword)
1685 :
1686 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
1687 : description="Include non-local commutator for periodic delta pulse."// &
1688 : " only affects PERIODIC=.TRUE.", &
1689 : usage="COM_NL", &
1690 9204 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1691 9204 : CALL section_add_keyword(section, keyword)
1692 9204 : CALL keyword_release(keyword)
1693 :
1694 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
1695 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1696 : " This corresponds to a 1st order perturbation in the length gauge."// &
1697 : " Note that this is NOT compatible with a periodic calculation!"// &
1698 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1699 : usage="LEN_REP T", &
1700 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1701 9204 : CALL section_add_keyword(section, keyword)
1702 9204 : CALL keyword_release(keyword)
1703 :
1704 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1705 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1706 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1707 : " the initial wfn with the velocity operator as perturbation."// &
1708 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1709 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1710 : " and not for restarts (RT_RESTART).", &
1711 : usage="PERIODIC", &
1712 9204 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1713 9204 : CALL section_add_keyword(section, keyword)
1714 9204 : CALL keyword_release(keyword)
1715 :
1716 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
1717 : description="Direction of the applied electric field. The k vector is given as"// &
1718 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1719 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1720 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1721 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=(/1, 0, 0/), &
1722 9204 : type_of_var=integer_t)
1723 9204 : CALL section_add_keyword(section, keyword)
1724 9204 : CALL keyword_release(keyword)
1725 :
1726 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
1727 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1728 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1729 : " applied electric field in atomic units.", &
1730 9204 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1731 9204 : CALL section_add_keyword(section, keyword)
1732 9204 : CALL keyword_release(keyword)
1733 :
1734 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
1735 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1736 : " of the integrals, balanced with respect to the in core steps.", &
1737 : usage="HFX_BALANCE_IN_CORE", &
1738 9204 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1739 9204 : CALL section_add_keyword(section, keyword)
1740 9204 : CALL keyword_release(keyword)
1741 :
1742 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
1743 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
1744 : " step in density propagation", &
1745 9204 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1746 9204 : CALL section_add_keyword(section, keyword)
1747 9204 : CALL keyword_release(keyword)
1748 :
1749 : CALL keyword_create( &
1750 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
1751 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1752 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1753 : " reduced for these calculations.", &
1754 9204 : usage="ACCURACY_REFINEMENT", default_i_val=100)
1755 9204 : CALL section_add_keyword(section, keyword)
1756 9204 : CALL keyword_release(keyword)
1757 :
1758 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
1759 : description="Threshold after which McWeeny is terminated", &
1760 : usage="MCWEENY_EPS 0.00001", &
1761 9204 : default_r_val=0.0_dp)
1762 9204 : CALL section_add_keyword(section, keyword)
1763 9204 : CALL keyword_release(keyword)
1764 :
1765 9204 : NULLIFY (print_section)
1766 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
1767 : description="Section of possible print options for an RTP runs", &
1768 9204 : repeats=.FALSE.)
1769 :
1770 9204 : NULLIFY (print_key)
1771 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1772 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
1773 9204 : print_level=low_print_level, filename="__STD_OUT__")
1774 9204 : CALL section_add_subsection(print_section, print_key)
1775 9204 : CALL section_release(print_key)
1776 :
1777 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1778 : description="Controls the dumping of the MO restart file during rtp. "// &
1779 : "By default keeps a short history of three restarts. "// &
1780 : "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1781 : "density matrix.", &
1782 : print_level=low_print_level, common_iter_levels=3, &
1783 : each_iter_names=s2a("MD"), each_iter_values=(/20/), &
1784 9204 : add_last=add_last_numeric, filename="RESTART")
1785 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1786 : description="Specifies the maximum number of backup copies.", &
1787 : usage="BACKUP_COPIES {int}", &
1788 9204 : default_i_val=1)
1789 9204 : CALL section_add_keyword(print_key, keyword)
1790 9204 : CALL keyword_release(keyword)
1791 9204 : CALL section_add_subsection(print_section, print_key)
1792 9204 : CALL section_release(print_key)
1793 :
1794 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
1795 : description="Dumps unique MO restart files during the run keeping all of them. "// &
1796 : "In density propagation it dumps the density matrix instead", &
1797 : print_level=low_print_level, common_iter_levels=0, &
1798 : each_iter_names=s2a("MD"), &
1799 : each_iter_values=(/500/), &
1800 9204 : filename="RESTART")
1801 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1802 : description="Specifies the maximum number of backup copies.", &
1803 : usage="BACKUP_COPIES {int}", &
1804 9204 : default_i_val=1)
1805 9204 : CALL section_add_keyword(print_key, keyword)
1806 9204 : CALL keyword_release(keyword)
1807 9204 : CALL section_add_subsection(print_section, print_key)
1808 9204 : CALL section_release(print_key)
1809 :
1810 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
1811 : description="Print the time-dependent field applied during an EMD simulation in "// &
1812 : "atomic unit.", &
1813 : print_level=high_print_level, common_iter_levels=-1, &
1814 : each_iter_names=s2a("MD"), &
1815 : each_iter_values=(/1/), &
1816 9204 : filename="applied_field")
1817 9204 : CALL section_add_subsection(print_section, print_key)
1818 9204 : CALL section_release(print_key)
1819 :
1820 9204 : CALL create_projection_rtp_section(print_key)
1821 9204 : CALL section_add_subsection(print_section, print_key)
1822 9204 : CALL section_release(print_key)
1823 :
1824 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_INT", &
1825 : description="Print the integral of the current density (only if the"// &
1826 : " imaginary part of the density is NOT zero.", &
1827 : print_level=high_print_level, common_iter_levels=1, &
1828 : each_iter_names=s2a("MD"), &
1829 : each_iter_values=(/1/), &
1830 9204 : filename="rtp_j_int")
1831 9204 : CALL section_add_subsection(print_section, print_key)
1832 9204 : CALL section_release(print_key)
1833 :
1834 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
1835 : description="Print the current during an EMD simulation to cube files.", &
1836 : print_level=high_print_level, common_iter_levels=0, &
1837 : each_iter_names=s2a("MD"), &
1838 : each_iter_values=(/20/), &
1839 9204 : filename="current")
1840 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1841 : description="Specifies the maximum number of backup copies.", &
1842 : usage="BACKUP_COPIES {int}", &
1843 9204 : default_i_val=1)
1844 9204 : CALL section_add_keyword(print_key, keyword)
1845 9204 : CALL keyword_release(keyword)
1846 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1847 : description="The stride (X,Y,Z) used to write the cube file "// &
1848 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1849 : " 1 number valid for all components.", &
1850 9204 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1851 9204 : CALL section_add_keyword(print_key, keyword)
1852 9204 : CALL keyword_release(keyword)
1853 :
1854 9204 : CALL section_add_subsection(print_section, print_key)
1855 9204 : CALL section_release(print_key)
1856 :
1857 : ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1858 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DENSITY_MATRIX", &
1859 : description="Prints the density matrix at iterations in clear text to a file", &
1860 : print_level=high_print_level, common_iter_levels=0, &
1861 : each_iter_names=s2a("MD"), &
1862 : each_iter_values=(/1/), &
1863 9204 : filename="rho")
1864 9204 : CALL section_add_subsection(print_section, print_key)
1865 9204 : CALL section_release(print_key)
1866 : ! Marek : Moments ASCII print
1867 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS", &
1868 : description="Prints the time-dependent electronic moments at "// &
1869 : "iterations in clear text to a file.", &
1870 : print_level=high_print_level, common_iter_levels=0, &
1871 : each_iter_names=s2a("MD"), &
1872 : each_iter_values=(/1/), &
1873 9204 : filename="__STD_OUT__")
1874 9204 : CALL section_add_subsection(print_section, print_key)
1875 9204 : CALL section_release(print_key)
1876 : ! Marek : Fourier transform of MOMENTS ASCII print
1877 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS_FT", &
1878 : description="Prints the calculated Fourier transform of "// &
1879 : "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1880 : "can be supplied with starting time.", &
1881 : print_level=medium_print_level, common_iter_levels=0, &
1882 : each_iter_names=s2a("MD"), &
1883 : each_iter_values=(/1/), &
1884 9204 : filename="MOMENTS_FT")
1885 9204 : CALL section_add_subsection(print_section, print_key)
1886 9204 : CALL section_release(print_key)
1887 : ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1888 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLARIZABILITY", &
1889 : description="Prints the chosen element of the energy dependent polarizability tensor "// &
1890 : "to a specified file. The tensor is calculated as ratio of "// &
1891 : "Fourier transform of the dipole "// &
1892 : "moment trace and Fourier transform of the applied field "// &
1893 : "(for delta kick, constant real field is applied.", &
1894 : print_level=medium_print_level, common_iter_levels=0, &
1895 : each_iter_names=s2a("MD"), &
1896 : each_iter_values=(/1/), &
1897 9204 : filename="POLARIZABILITY")
1898 : CALL keyword_create(keyword, __LOCATION__, "ELEMENT", &
1899 : description="Specifies the element of polarizability which is to be printed out "// &
1900 : "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1901 : "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1902 : "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1903 9204 : type_of_var=integer_t, default_i_vals=(/1, 1/), n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.)
1904 9204 : CALL section_add_keyword(print_key, keyword)
1905 9204 : CALL keyword_release(keyword)
1906 9204 : CALL section_add_subsection(print_section, print_key)
1907 9204 : CALL section_release(print_key)
1908 :
1909 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
1910 : description="Print the energy constituents (relevant to RTP) which make up "// &
1911 : "the Total Energy", &
1912 : print_level=high_print_level, common_iter_levels=1, &
1913 : each_iter_names=s2a("MD"), &
1914 : each_iter_values=(/1/), &
1915 9204 : filename="rtp")
1916 9204 : CALL section_add_subsection(print_section, print_key)
1917 9204 : CALL section_release(print_key)
1918 :
1919 9204 : CALL section_add_subsection(section, print_section)
1920 9204 : CALL section_release(print_section)
1921 :
1922 9204 : NULLIFY (subsection)
1923 9204 : CALL create_rtbse_section(subsection)
1924 9204 : CALL section_add_subsection(section, subsection)
1925 9204 : CALL section_release(subsection)
1926 :
1927 9204 : END SUBROUTINE create_rtp_section
1928 : ! **************************************************************************************************
1929 : !> \brief Creates the subsection for specialized options of RTBSE code
1930 : !> \param section The created RTBSE section
1931 : !> \author Stepan Marek
1932 : ! **************************************************************************************************
1933 9204 : SUBROUTINE create_rtbse_section(section)
1934 : TYPE(section_type), POINTER :: section
1935 :
1936 : TYPE(keyword_type), POINTER :: keyword
1937 : TYPE(section_type), POINTER :: subsection
1938 :
1939 9204 : NULLIFY (keyword)
1940 9204 : NULLIFY (subsection)
1941 9204 : CPASSERT(.NOT. ASSOCIATED(section))
1942 :
1943 : CALL section_create(section, __LOCATION__, name="RTBSE", &
1944 : description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
1945 : "Note that running RTBSE requires previous low-scaling "// &
1946 : "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
1947 : "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
1948 : "deallocation errors.", &
1949 9204 : repeats=.FALSE.)
1950 :
1951 : ! Marek : Controlling flow to RTBSE
1952 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1953 : description="Which method is used for the time propagation of electronic structure. "// &
1954 : "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
1955 : "Green's function instead of density matrix/molecular orbitals.", &
1956 : usage="&RTBSE TDDFT", &
1957 : default_i_val=rtp_method_tddft, &
1958 : lone_keyword_i_val=rtp_method_bse, &
1959 : enum_c_vals=s2a("TDDFT", "RTBSE"), &
1960 : enum_i_vals=(/rtp_method_tddft, rtp_method_bse/), &
1961 : enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
1962 9204 : "Use RT-BSE for Green's function propagation"))
1963 9204 : CALL section_add_keyword(section, keyword)
1964 9204 : CALL keyword_release(keyword)
1965 :
1966 : ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
1967 : CALL keyword_create(keyword, __LOCATION__, name="RTBSE_HAMILTONIAN", &
1968 : description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
1969 : " in the Green's propagator.", &
1970 : usage="RTBSE_HAMILTONIAN G0W0", &
1971 : default_i_val=rtp_bse_ham_g0w0, &
1972 : enum_c_vals=s2a("KS", "G0W0"), &
1973 : enum_i_vals=(/rtp_bse_ham_ks, rtp_bse_ham_g0w0/), &
1974 : enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
1975 9204 : "Use G0W0 Hamiltonian for Green's function propagation"))
1976 9204 : CALL section_add_keyword(section, keyword)
1977 9204 : CALL keyword_release(keyword)
1978 : ! Marek : Options for the Fourier transform
1979 : CALL keyword_create(keyword, __LOCATION__, "FT_DAMPING", &
1980 : description="Numerical Fourier transform (required for calculation of "// &
1981 : "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
1982 : "when the final values are far away from zero. "// &
1983 : "This keyword controls the exponential damping in the Fourier transform "// &
1984 : "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
1985 : "For negative values (the default), calculates the damping at the run time so that the last point "// &
1986 : "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
1987 : "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
1988 : "the damping is not applied.", &
1989 : type_of_var=real_t, &
1990 : unit_str="fs", &
1991 9204 : default_r_val=-1.0_dp/femtoseconds)
1992 9204 : CALL section_add_keyword(section, keyword)
1993 9204 : CALL keyword_release(keyword)
1994 : CALL keyword_create(keyword, __LOCATION__, "FT_START_TIME", &
1995 : description="The starting time from which damping is applied and from which on the trace is "// &
1996 : "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
1997 : "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
1998 : "one can specify the center of the pulse as the starting point.", &
1999 : type_of_var=real_t, &
2000 : unit_str="fs", &
2001 9204 : default_r_val=0.0_dp)
2002 9204 : CALL section_add_keyword(section, keyword)
2003 9204 : CALL keyword_release(keyword)
2004 :
2005 : ! Padé FT refinement
2006 : ! TODO : Link MOMENTS_FT in documentation.
2007 : CALL section_create(subsection, __LOCATION__, name="PADE_FT", &
2008 : description="Options for the Padé approximant refinement of the Fourier transform. Uses GreenX "// &
2009 : "library to perform the analytic continuation and interpolation of the Fourier transform of "// &
2010 : "dipole moments. The resulting moments are printed into the MOMENTS_FT file.", &
2011 9204 : repeats=.FALSE.)
2012 :
2013 : CALL keyword_create(keyword, __LOCATION__, name="E_MIN", &
2014 : description="Minimal energy of the interpolated values.", &
2015 : unit_str="eV", &
2016 : type_of_var=real_t, &
2017 9204 : default_r_val=0.0_dp)
2018 9204 : CALL section_add_keyword(subsection, keyword)
2019 9204 : CALL keyword_release(keyword)
2020 :
2021 : CALL keyword_create(keyword, __LOCATION__, name="E_MAX", &
2022 : description="Maximal energy of the interpolated values.", &
2023 : unit_str="eV", &
2024 : type_of_var=real_t, &
2025 9204 : default_r_val=100.0_dp/evolt)
2026 9204 : CALL section_add_keyword(subsection, keyword)
2027 9204 : CALL keyword_release(keyword)
2028 :
2029 : CALL keyword_create(keyword, __LOCATION__, name="E_STEP", &
2030 : description="Energy resolution of the interpolated values.", &
2031 : unit_str="eV", &
2032 : type_of_var=real_t, &
2033 9204 : default_r_val=0.02_dp/evolt)
2034 9204 : CALL section_add_keyword(subsection, keyword)
2035 9204 : CALL keyword_release(keyword)
2036 :
2037 : CALL keyword_create(keyword, __LOCATION__, name="FIT_E_MIN", &
2038 : description="Minimum energy to be used in the fitting of Padé approximants. "// &
2039 : "Can be used to restrict the number of Padé parameters. "// &
2040 : "When not present, takes the value of E_MIN.", &
2041 : unit_str="eV", &
2042 : type_of_var=real_t, &
2043 9204 : default_r_val=0.0_dp)
2044 9204 : CALL section_add_keyword(subsection, keyword)
2045 9204 : CALL keyword_release(keyword)
2046 :
2047 : CALL keyword_create(keyword, __LOCATION__, name="FIT_E_MAX", &
2048 : description="Maximum energy to be used in the fitting of Padé approximants. "// &
2049 : "Can be used to restrict the number of Padé parameters. Negative energy is interpreted "// &
2050 : "as maximum available energy from the original Fourier transform. "// &
2051 : "When not present, takes the value of E_MAX.", &
2052 : unit_str="eV", &
2053 : type_of_var=real_t, &
2054 9204 : default_r_val=-1.0_dp/evolt)
2055 9204 : CALL section_add_keyword(subsection, keyword)
2056 9204 : CALL keyword_release(keyword)
2057 :
2058 9204 : CALL section_add_subsection(section, subsection)
2059 9204 : CALL section_release(subsection)
2060 :
2061 9204 : END SUBROUTINE create_rtbse_section
2062 :
2063 : ! **************************************************************************************************
2064 : !> \brief Create CP2K input section for the SCCS model
2065 : !> \param section ...
2066 : !> \par History:
2067 : !> - Creation (10.10.2013,MK)
2068 : !> \author Matthias Krack (MK)
2069 : !> \version 1.0
2070 : ! **************************************************************************************************
2071 9204 : SUBROUTINE create_sccs_section(section)
2072 :
2073 : TYPE(section_type), POINTER :: section
2074 :
2075 : TYPE(keyword_type), POINTER :: keyword
2076 : TYPE(section_type), POINTER :: subsection
2077 :
2078 9204 : CPASSERT(.NOT. ASSOCIATED(section))
2079 :
2080 : CALL section_create(section, __LOCATION__, &
2081 : name="SCCS", &
2082 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2083 : citations=(/Fattebert2002, Andreussi2012, Yin2017/), &
2084 : n_keywords=8, &
2085 : n_subsections=2, &
2086 36816 : repeats=.FALSE.)
2087 :
2088 9204 : NULLIFY (keyword)
2089 :
2090 : CALL keyword_create(keyword, __LOCATION__, &
2091 : name="_SECTION_PARAMETERS_", &
2092 : description="Controls the activation of the SCCS section", &
2093 : usage="&SCCS ON", &
2094 : default_l_val=.FALSE., &
2095 9204 : lone_keyword_l_val=.TRUE.)
2096 9204 : CALL section_add_keyword(section, keyword)
2097 9204 : CALL keyword_release(keyword)
2098 :
2099 : CALL keyword_create(keyword, __LOCATION__, &
2100 : name="ALPHA", &
2101 : description="Solvent specific tunable parameter for the calculation of "// &
2102 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
2103 : "where $S$ is the (quantum) surface of the cavity", &
2104 : repeats=.FALSE., &
2105 : n_var=1, &
2106 : type_of_var=real_t, &
2107 : default_r_val=0.0_dp, &
2108 9204 : unit_str="mN/m")
2109 9204 : CALL section_add_keyword(section, keyword)
2110 9204 : CALL keyword_release(keyword)
2111 :
2112 : CALL keyword_create(keyword, __LOCATION__, &
2113 : name="BETA", &
2114 : description="Solvent specific tunable parameter for the calculation of "// &
2115 : "the dispersion term $G^\text{dis} = \beta V$ "// &
2116 : "where $V$ is the (quantum) volume of the cavity", &
2117 : repeats=.FALSE., &
2118 : n_var=1, &
2119 : type_of_var=real_t, &
2120 : default_r_val=0.0_dp, &
2121 9204 : unit_str="GPa")
2122 9204 : CALL section_add_keyword(section, keyword)
2123 9204 : CALL keyword_release(keyword)
2124 :
2125 : CALL keyword_create(keyword, __LOCATION__, &
2126 : name="DELTA_RHO", &
2127 : description="Numerical increment for the calculation of the (quantum) "// &
2128 : "surface of the solute cavity", &
2129 : repeats=.FALSE., &
2130 : n_var=1, &
2131 : type_of_var=real_t, &
2132 9204 : default_r_val=2.0E-5_dp)
2133 9204 : CALL section_add_keyword(section, keyword)
2134 9204 : CALL keyword_release(keyword)
2135 :
2136 : CALL keyword_create(keyword, __LOCATION__, &
2137 : name="DERIVATIVE_METHOD", &
2138 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
2139 : usage="DERIVATIVE_METHOD cd5", &
2140 : repeats=.FALSE., &
2141 : n_var=1, &
2142 : default_i_val=sccs_derivative_fft, &
2143 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2144 : enum_i_vals=(/sccs_derivative_fft, &
2145 : sccs_derivative_cd3, &
2146 : sccs_derivative_cd5, &
2147 : sccs_derivative_cd7/), &
2148 : enum_desc=s2a("Fast Fourier transformation", &
2149 : "3-point stencil central differences", &
2150 : "5-point stencil central differences", &
2151 9204 : "7-point stencil central differences"))
2152 9204 : CALL section_add_keyword(section, keyword)
2153 9204 : CALL keyword_release(keyword)
2154 :
2155 : CALL keyword_create(keyword, __LOCATION__, &
2156 : name="RELATIVE_PERMITTIVITY", &
2157 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2158 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2159 : repeats=.FALSE., &
2160 : n_var=1, &
2161 : type_of_var=real_t, &
2162 : default_r_val=80.0_dp, &
2163 9204 : usage="RELATIVE_PERMITTIVITY 78.36")
2164 9204 : CALL section_add_keyword(section, keyword)
2165 9204 : CALL keyword_release(keyword)
2166 :
2167 : CALL keyword_create(keyword, __LOCATION__, &
2168 : name="EPS_SCCS", &
2169 : variants=s2a("EPS_ITER", "TAU_POL"), &
2170 : description="Tolerance for the convergence of the polarisation density, "// &
2171 : "i.e. requested accuracy for the SCCS iteration cycle", &
2172 : repeats=.FALSE., &
2173 : n_var=1, &
2174 : type_of_var=real_t, &
2175 : default_r_val=1.0E-6_dp, &
2176 9204 : usage="EPS_ITER 1.0E-7")
2177 9204 : CALL section_add_keyword(section, keyword)
2178 9204 : CALL keyword_release(keyword)
2179 :
2180 : CALL keyword_create(keyword, __LOCATION__, &
2181 : name="EPS_SCF", &
2182 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2183 : "is converged to this threshold value", &
2184 : repeats=.FALSE., &
2185 : n_var=1, &
2186 : type_of_var=real_t, &
2187 : default_r_val=0.5_dp, &
2188 9204 : usage="EPS_SCF 1.0E-2")
2189 9204 : CALL section_add_keyword(section, keyword)
2190 9204 : CALL keyword_release(keyword)
2191 :
2192 : CALL keyword_create(keyword, __LOCATION__, &
2193 : name="GAMMA", &
2194 : variants=s2a("SURFACE_TENSION"), &
2195 : description="Surface tension of the solvent used for the calculation of "// &
2196 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
2197 : "where $S$ is the (quantum) surface of the cavity", &
2198 : repeats=.FALSE., &
2199 : n_var=1, &
2200 : type_of_var=real_t, &
2201 : default_r_val=0.0_dp, &
2202 9204 : unit_str="mN/m")
2203 9204 : CALL section_add_keyword(section, keyword)
2204 9204 : CALL keyword_release(keyword)
2205 :
2206 : CALL keyword_create(keyword, __LOCATION__, &
2207 : name="MAX_ITER", &
2208 : description="Maximum number of SCCS iteration steps performed to converge "// &
2209 : "within the given tolerance", &
2210 : repeats=.FALSE., &
2211 : n_var=1, &
2212 : type_of_var=integer_t, &
2213 : default_i_val=100, &
2214 9204 : usage="MAX_ITER 50")
2215 9204 : CALL section_add_keyword(section, keyword)
2216 9204 : CALL keyword_release(keyword)
2217 :
2218 : CALL keyword_create(keyword, __LOCATION__, &
2219 : name="METHOD", &
2220 : description="Method used for the smoothing of the dielectric function", &
2221 : usage="METHOD Fattebert-Gygi", &
2222 : default_i_val=sccs_andreussi, &
2223 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2224 : enum_i_vals=(/sccs_andreussi, sccs_fattebert_gygi/), &
2225 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2226 9204 : "Smoothing function proposed by Fattebert and Gygi"))
2227 9204 : CALL section_add_keyword(section, keyword)
2228 9204 : CALL keyword_release(keyword)
2229 :
2230 : CALL keyword_create(keyword, __LOCATION__, &
2231 : name="MIXING", &
2232 : variants=(/"ETA"/), &
2233 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2234 : repeats=.FALSE., &
2235 : n_var=1, &
2236 : type_of_var=real_t, &
2237 : default_r_val=0.6_dp, &
2238 18408 : usage="MIXING 0.2")
2239 9204 : CALL section_add_keyword(section, keyword)
2240 9204 : CALL keyword_release(keyword)
2241 :
2242 9204 : NULLIFY (subsection)
2243 :
2244 : CALL section_create(subsection, __LOCATION__, &
2245 : name="ANDREUSSI", &
2246 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2247 : "Andreussi et al.", &
2248 : citations=(/Andreussi2012/), &
2249 : n_keywords=2, &
2250 : n_subsections=0, &
2251 18408 : repeats=.FALSE.)
2252 :
2253 : CALL keyword_create(keyword, __LOCATION__, &
2254 : name="RHO_MAX", &
2255 : description="Maximum density value used for the smoothing of the dielectric function", &
2256 : repeats=.FALSE., &
2257 : n_var=1, &
2258 : type_of_var=real_t, &
2259 : default_r_val=0.0035_dp, &
2260 9204 : usage="RHO_MAX 0.01")
2261 9204 : CALL section_add_keyword(subsection, keyword)
2262 9204 : CALL keyword_release(keyword)
2263 :
2264 : CALL keyword_create(keyword, __LOCATION__, &
2265 : name="RHO_MIN", &
2266 : description="Minimum 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=0.0001_dp, &
2271 9204 : usage="RHO_MIN 0.0003")
2272 9204 : CALL section_add_keyword(subsection, keyword)
2273 9204 : CALL keyword_release(keyword)
2274 :
2275 9204 : CALL section_add_subsection(section, subsection)
2276 9204 : CALL section_release(subsection)
2277 :
2278 : CALL section_create(subsection, __LOCATION__, &
2279 : name="FATTEBERT-GYGI", &
2280 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2281 : "Fattebert and Gygi", &
2282 : citations=(/Fattebert2002/), &
2283 : n_keywords=2, &
2284 : n_subsections=0, &
2285 18408 : repeats=.FALSE.)
2286 :
2287 : CALL keyword_create(keyword, __LOCATION__, &
2288 : name="BETA", &
2289 : description="Parameter β changes the width of the interface solute-solvent", &
2290 : repeats=.FALSE., &
2291 : n_var=1, &
2292 : type_of_var=real_t, &
2293 : default_r_val=1.7_dp, &
2294 9204 : usage="BETA 1.3")
2295 9204 : CALL section_add_keyword(subsection, keyword)
2296 9204 : CALL keyword_release(keyword)
2297 :
2298 : CALL keyword_create(keyword, __LOCATION__, &
2299 : name="RHO_ZERO", &
2300 : variants=(/"RHO0"/), &
2301 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
2302 : "of the interface solute-solvent", &
2303 : repeats=.FALSE., &
2304 : n_var=1, &
2305 : type_of_var=real_t, &
2306 : default_r_val=0.0006_dp, &
2307 18408 : usage="RHO_ZERO 0.0004")
2308 9204 : CALL section_add_keyword(subsection, keyword)
2309 9204 : CALL keyword_release(keyword)
2310 :
2311 9204 : CALL section_add_subsection(section, subsection)
2312 9204 : CALL section_release(subsection)
2313 :
2314 9204 : END SUBROUTINE create_sccs_section
2315 :
2316 : END MODULE input_cp2k_dft
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