Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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, Iannuzzi2005, 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_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 : no_excitations, numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, plus_u_lowdin, &
45 : plus_u_mulliken, plus_u_mulliken_charges, real_time_propagation, rel_dkh, rel_none, &
46 : rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
47 : rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, 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, tddfpt_davidson, tddfpt_excitations, tddfpt_lanczos, &
51 : tddfpt_singlet, tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, &
52 : use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, weight_type_mass, &
53 : weight_type_unit
54 : USE input_cp2k_almo, ONLY: create_almo_scf_section
55 : USE input_cp2k_as, ONLY: create_active_space_section
56 : USE input_cp2k_ec, ONLY: create_ec_section
57 : USE input_cp2k_exstate, ONLY: create_exstate_section
58 : USE input_cp2k_external, ONLY: create_ext_den_section,&
59 : create_ext_pot_section,&
60 : create_ext_vxc_section
61 : USE input_cp2k_field, ONLY: create_efield_section,&
62 : create_per_efield_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_transport, ONLY: create_transport_section
74 : USE input_cp2k_xas, ONLY: create_xas_section,&
75 : create_xas_tdp_section
76 : USE input_cp2k_xc, ONLY: create_xc_section
77 : USE input_keyword_types, ONLY: keyword_create,&
78 : keyword_release,&
79 : keyword_type
80 : USE input_section_types, ONLY: section_add_keyword,&
81 : section_add_subsection,&
82 : section_create,&
83 : section_release,&
84 : section_type
85 : USE input_val_types, ONLY: char_t,&
86 : integer_t,&
87 : lchar_t,&
88 : real_t
89 : USE kinds, ONLY: dp
90 : USE pw_spline_utils, ONLY: no_precond,&
91 : precond_spl3_1,&
92 : precond_spl3_2,&
93 : precond_spl3_3,&
94 : precond_spl3_aint,&
95 : precond_spl3_aint2
96 : USE string_utilities, ONLY: s2a
97 : #include "./base/base_uses.f90"
98 :
99 : IMPLICIT NONE
100 : PRIVATE
101 :
102 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
103 :
104 : PUBLIC :: create_dft_section
105 : PUBLIC :: create_bsse_section
106 : PUBLIC :: create_interp_section
107 : PUBLIC :: create_mgrid_section
108 :
109 : CONTAINS
110 :
111 : ! **************************************************************************************************
112 : !> \brief creates the dft section
113 : !> \param section the section to be created
114 : !> \author fawzi
115 : ! **************************************************************************************************
116 8444 : SUBROUTINE create_dft_section(section)
117 : TYPE(section_type), POINTER :: section
118 :
119 : TYPE(keyword_type), POINTER :: keyword
120 : TYPE(section_type), POINTER :: subsection
121 :
122 8444 : CPASSERT(.NOT. ASSOCIATED(section))
123 : CALL section_create(section, __LOCATION__, name="DFT", &
124 : description="Parameter needed by LCAO DFT programs", &
125 8444 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
126 :
127 8444 : NULLIFY (keyword)
128 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", &
129 : description="Name of the basis set file, may include a path", &
130 : usage="BASIS_SET_FILE_NAME <FILENAME>", &
131 : type_of_var=lchar_t, repeats=.TRUE., &
132 8444 : default_lc_val="BASIS_SET", n_var=1)
133 8444 : CALL section_add_keyword(section, keyword)
134 8444 : CALL keyword_release(keyword)
135 :
136 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
137 : description="Name of the pseudo potential file, may include a path", &
138 : usage="POTENTIAL_FILE_NAME <FILENAME>", &
139 8444 : default_lc_val="POTENTIAL")
140 8444 : CALL section_add_keyword(section, keyword)
141 8444 : CALL keyword_release(keyword)
142 :
143 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
144 : variants=(/"RESTART_FILE_NAME"/), &
145 : description="Name of the wavefunction restart file, may include a path."// &
146 : " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
147 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
148 16888 : type_of_var=lchar_t)
149 8444 : CALL section_add_keyword(section, keyword)
150 8444 : CALL keyword_release(keyword)
151 :
152 : CALL keyword_create(keyword, __LOCATION__, &
153 : name="UKS", &
154 : variants=s2a("UNRESTRICTED_KOHN_SHAM", &
155 : "LSD", &
156 : "SPIN_POLARIZED"), &
157 : description="Requests a spin-polarized calculation using alpha "// &
158 : "and beta orbitals, i.e. no spin restriction is applied", &
159 : usage="LSD", &
160 : default_l_val=.FALSE., &
161 8444 : lone_keyword_l_val=.TRUE.)
162 8444 : CALL section_add_keyword(section, keyword)
163 8444 : CALL keyword_release(keyword)
164 : CALL keyword_create(keyword, __LOCATION__, &
165 : name="ROKS", &
166 : variants=(/"RESTRICTED_OPEN_KOHN_SHAM"/), &
167 : description="Requests a restricted open Kohn-Sham calculation", &
168 : usage="ROKS", &
169 : default_l_val=.FALSE., &
170 16888 : lone_keyword_l_val=.TRUE.)
171 8444 : CALL section_add_keyword(section, keyword)
172 8444 : CALL keyword_release(keyword)
173 : CALL keyword_create(keyword, __LOCATION__, &
174 : name="MULTIPLICITY", &
175 : variants=(/"MULTIP"/), &
176 : description="Two times the total spin plus one. "// &
177 : "Specify 3 for a triplet, 4 for a quartet, "// &
178 : "and so on. Default is 1 (singlet) for an "// &
179 : "even number and 2 (doublet) for an odd number "// &
180 : "of electrons.", &
181 : usage="MULTIPLICITY 3", &
182 16888 : default_i_val=0) ! this default value is just a flag to get the above
183 8444 : CALL section_add_keyword(section, keyword)
184 8444 : CALL keyword_release(keyword)
185 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
186 : description="The total charge of the system", &
187 : usage="CHARGE -1", &
188 8444 : default_i_val=0)
189 8444 : CALL section_add_keyword(section, keyword)
190 8444 : CALL keyword_release(keyword)
191 : CALL keyword_create(keyword, __LOCATION__, name="EXCITATIONS", &
192 : description="If excitations should be calculated", &
193 : usage="EXCITATIONS", &
194 : enum_c_vals=s2a("NONE", "TDLR", "TDDFPT"), &
195 : enum_i_vals=(/no_excitations, tddfpt_excitations, &
196 : tddfpt_excitations/), &
197 8444 : default_i_val=no_excitations)
198 8444 : CALL section_add_keyword(section, keyword)
199 8444 : CALL keyword_release(keyword)
200 :
201 : CALL keyword_create(keyword, __LOCATION__, &
202 : name="PLUS_U_METHOD", &
203 : description="Method employed for the calculation of the DFT+U contribution", &
204 : repeats=.FALSE., &
205 : enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
206 : enum_i_vals=(/plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges/), &
207 : enum_desc=s2a("Method based on Lowdin population analysis "// &
208 : "(computationally expensive, since the diagonalization of the "// &
209 : "overlap matrix is required, but possibly more robust than Mulliken)", &
210 : "Method based on Mulliken population analysis using the net AO and "// &
211 : "overlap populations (computationally cheap method)", &
212 : "Method based on Mulliken gross orbital populations (GOP)"), &
213 : n_var=1, &
214 : default_i_val=plus_u_mulliken, &
215 8444 : usage="METHOD Lowdin")
216 8444 : CALL section_add_keyword(section, keyword)
217 8444 : CALL keyword_release(keyword)
218 :
219 : CALL keyword_create(keyword, __LOCATION__, &
220 : name="RELAX_MULTIPLICITY", &
221 : variants=(/"RELAX_MULTIP"/), &
222 : description="Tolerance in Hartrees. Do not enforce the occupation "// &
223 : "of alpha and beta MOs due to the initially "// &
224 : "defined multiplicity, but rather follow the Aufbau principle. "// &
225 : "A value greater than zero activates this option. "// &
226 : "Larger tolerance values increase the probability for a spin flip. "// &
227 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
228 : "Kohn-Sham (UKS) calculations.", &
229 : usage="RELAX_MULTIPLICITY 0.00001", &
230 : repeats=.FALSE., &
231 16888 : default_r_val=0.0_dp)
232 8444 : CALL section_add_keyword(section, keyword)
233 8444 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
236 : description="Read the grid size for subcell generation in the construction of "// &
237 : "neighbor lists.", usage="SUBCELLS 1.5", &
238 8444 : n_var=1, default_r_val=2.0_dp)
239 8444 : CALL section_add_keyword(section, keyword)
240 8444 : CALL keyword_release(keyword)
241 :
242 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
243 : description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
244 : "Options={small,medium,large,huge}", &
245 : usage="AUTO_BASIS {basis_type} {basis_size}", &
246 25332 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))
247 8444 : CALL section_add_keyword(section, keyword)
248 8444 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, &
251 : name="SURFACE_DIPOLE_CORRECTION", &
252 : variants=s2a("SURFACE_DIPOLE", &
253 : "SURF_DIP"), &
254 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
255 : "the electrostatic potential with "// &
256 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
257 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
258 : usage="SURF_DIP", &
259 : default_l_val=.FALSE., &
260 : lone_keyword_l_val=.TRUE., &
261 16888 : citations=(/Bengtsson1999/))
262 8444 : CALL section_add_keyword(section, keyword)
263 8444 : CALL keyword_release(keyword)
264 :
265 : CALL keyword_create(keyword, __LOCATION__, &
266 : name="SURF_DIP_DIR", &
267 : description="Cartesian axis parallel to surface normal.", &
268 : enum_c_vals=s2a("X", "Y", "Z"), &
269 : enum_i_vals=(/1, 2, 3/), &
270 : enum_desc=s2a("Along x", "Along y", "Along z"), &
271 : n_var=1, &
272 : default_i_val=3, &
273 8444 : usage="SURF_DIP_DIR Z")
274 8444 : CALL section_add_keyword(section, keyword)
275 8444 : CALL keyword_release(keyword)
276 :
277 : CALL keyword_create(keyword, __LOCATION__, &
278 : name="SURF_DIP_POS", &
279 : description="This keyword assigns an user defined position in Angstroms "// &
280 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
281 : "The default value is -1.0_dp which appplies the correction at a position "// &
282 : "that has minimum electron density on the grid.", &
283 : usage="SURF_DIP_POS -1.0_dp", &
284 8444 : default_r_val=-1.0_dp)
285 8444 : CALL section_add_keyword(section, keyword)
286 8444 : CALL keyword_release(keyword)
287 :
288 : CALL keyword_create(keyword, __LOCATION__, &
289 : name="SURF_DIP_SWITCH", &
290 : description="WARNING: Experimental feature under development that will help the "// &
291 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
292 : "surface dipole correction is switched off if the calculation does not converge in "// &
293 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
294 : "The default value is .FALSE.", &
295 : usage="SURF_DIP_SWITCH .TRUE.", &
296 : default_l_val=.FALSE., &
297 8444 : lone_keyword_l_val=.TRUE.)
298 8444 : CALL section_add_keyword(section, keyword)
299 8444 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create(keyword, __LOCATION__, &
302 : name="CORE_CORR_DIP", &
303 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
304 : "correction is switched on, presence of this keyword will adjust electron "// &
305 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
306 : "The default value is .FALSE.", &
307 : usage="CORE_CORR_DIP .TRUE.", &
308 : default_l_val=.FALSE., &
309 8444 : lone_keyword_l_val=.TRUE.)
310 8444 : CALL section_add_keyword(section, keyword)
311 8444 : CALL keyword_release(keyword)
312 :
313 : CALL keyword_create(keyword, __LOCATION__, &
314 : name="SORT_BASIS", &
315 : description="Sort basis sets according to a certain criterion. ", &
316 : enum_c_vals=s2a("DEFAULT", "EXP"), &
317 : enum_i_vals=(/basis_sort_default, basis_sort_zet/), &
318 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
319 : default_i_val=basis_sort_default, &
320 8444 : usage="SORT_BASIS EXP")
321 8444 : CALL section_add_keyword(section, keyword)
322 8444 : CALL keyword_release(keyword)
323 :
324 8444 : NULLIFY (subsection)
325 8444 : CALL create_scf_section(subsection)
326 8444 : CALL section_add_subsection(section, subsection)
327 8444 : CALL section_release(subsection)
328 :
329 8444 : CALL create_ls_scf_section(subsection)
330 8444 : CALL section_add_subsection(section, subsection)
331 8444 : CALL section_release(subsection)
332 :
333 8444 : CALL create_almo_scf_section(subsection)
334 8444 : CALL section_add_subsection(section, subsection)
335 8444 : CALL section_release(subsection)
336 :
337 8444 : CALL create_kg_section(subsection)
338 8444 : CALL section_add_subsection(section, subsection)
339 8444 : CALL section_release(subsection)
340 :
341 8444 : CALL create_ec_section(subsection)
342 8444 : CALL section_add_subsection(section, subsection)
343 8444 : CALL section_release(subsection)
344 :
345 8444 : CALL create_exstate_section(subsection)
346 8444 : CALL section_add_subsection(section, subsection)
347 8444 : CALL section_release(subsection)
348 :
349 8444 : CALL create_admm_section(subsection)
350 8444 : CALL section_add_subsection(section, subsection)
351 8444 : CALL section_release(subsection)
352 :
353 8444 : CALL create_qs_section(subsection)
354 8444 : CALL section_add_subsection(section, subsection)
355 8444 : CALL section_release(subsection)
356 :
357 8444 : CALL create_tddfpt_section(subsection)
358 8444 : CALL section_add_subsection(section, subsection)
359 8444 : CALL section_release(subsection)
360 :
361 8444 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
362 8444 : CALL section_add_subsection(section, subsection)
363 8444 : CALL section_release(subsection)
364 :
365 8444 : CALL create_xc_section(subsection)
366 8444 : CALL section_add_subsection(section, subsection)
367 8444 : CALL section_release(subsection)
368 :
369 8444 : CALL create_relativistic_section(subsection)
370 8444 : CALL section_add_subsection(section, subsection)
371 8444 : CALL section_release(subsection)
372 :
373 8444 : CALL create_sic_section(subsection)
374 8444 : CALL section_add_subsection(section, subsection)
375 8444 : CALL section_release(subsection)
376 :
377 8444 : CALL create_low_spin_roks_section(subsection)
378 8444 : CALL section_add_subsection(section, subsection)
379 8444 : CALL section_release(subsection)
380 :
381 8444 : CALL create_efield_section(subsection)
382 8444 : CALL section_add_subsection(section, subsection)
383 8444 : CALL section_release(subsection)
384 :
385 8444 : CALL create_per_efield_section(subsection)
386 8444 : CALL section_add_subsection(section, subsection)
387 8444 : CALL section_release(subsection)
388 :
389 8444 : CALL create_ext_pot_section(subsection)
390 8444 : CALL section_add_subsection(section, subsection)
391 8444 : CALL section_release(subsection)
392 :
393 8444 : CALL create_transport_section(subsection)
394 8444 : CALL section_add_subsection(section, subsection)
395 8444 : CALL section_release(subsection)
396 :
397 : ! ZMP sections to include the external density or v_xc potential
398 8444 : CALL create_ext_den_section(subsection)
399 8444 : CALL section_add_subsection(section, subsection)
400 8444 : CALL section_release(subsection)
401 :
402 8444 : CALL create_ext_vxc_section(subsection)
403 8444 : CALL section_add_subsection(section, subsection)
404 8444 : CALL section_release(subsection)
405 :
406 8444 : CALL create_poisson_section(subsection)
407 8444 : CALL section_add_subsection(section, subsection)
408 8444 : CALL section_release(subsection)
409 :
410 8444 : CALL create_kpoints_section(subsection)
411 8444 : CALL section_add_subsection(section, subsection)
412 8444 : CALL section_release(subsection)
413 :
414 8444 : CALL create_implicit_solv_section(subsection)
415 8444 : CALL section_add_subsection(section, subsection)
416 8444 : CALL section_release(subsection)
417 :
418 8444 : CALL create_density_fitting_section(subsection)
419 8444 : CALL section_add_subsection(section, subsection)
420 8444 : CALL section_release(subsection)
421 :
422 8444 : CALL create_xas_section(subsection)
423 8444 : CALL section_add_subsection(section, subsection)
424 8444 : CALL section_release(subsection)
425 :
426 8444 : CALL create_xas_tdp_section(subsection)
427 8444 : CALL section_add_subsection(section, subsection)
428 8444 : CALL section_release(subsection)
429 :
430 8444 : CALL create_localize_section(subsection)
431 8444 : CALL section_add_subsection(section, subsection)
432 8444 : CALL section_release(subsection)
433 :
434 8444 : CALL create_rtp_section(subsection)
435 8444 : CALL section_add_subsection(section, subsection)
436 8444 : CALL section_release(subsection)
437 :
438 8444 : CALL create_print_dft_section(subsection)
439 8444 : CALL section_add_subsection(section, subsection)
440 8444 : CALL section_release(subsection)
441 :
442 8444 : CALL create_sccs_section(subsection)
443 8444 : CALL section_add_subsection(section, subsection)
444 8444 : CALL section_release(subsection)
445 :
446 8444 : CALL create_active_space_section(subsection)
447 8444 : CALL section_add_subsection(section, subsection)
448 8444 : CALL section_release(subsection)
449 :
450 8444 : END SUBROUTINE create_dft_section
451 :
452 : ! **************************************************************************************************
453 : !> \brief Implicit Solvation Model
454 : !> \param section ...
455 : !> \author tlaino
456 : ! **************************************************************************************************
457 8444 : SUBROUTINE create_implicit_solv_section(section)
458 : TYPE(section_type), POINTER :: section
459 :
460 : TYPE(keyword_type), POINTER :: keyword
461 : TYPE(section_type), POINTER :: print_key, subsection
462 :
463 8444 : NULLIFY (keyword, subsection, print_key)
464 8444 : CPASSERT(.NOT. ASSOCIATED(section))
465 : CALL section_create(section, __LOCATION__, name="SCRF", &
466 : description="Adds an implicit solvation model to the DFT calculation."// &
467 : " Know also as Self Consistent Reaction Field.", &
468 8444 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
469 :
470 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
471 : description="Value of the dielectric constant outside the sphere", &
472 : usage="EPS_OUT <REAL>", &
473 8444 : default_r_val=1.0_dp)
474 8444 : CALL section_add_keyword(section, keyword)
475 8444 : CALL keyword_release(keyword)
476 :
477 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
478 : description="Maximum value of L used in the multipole expansion", &
479 : usage="LMAX <INTEGER>", &
480 8444 : default_i_val=3)
481 8444 : CALL section_add_keyword(section, keyword)
482 8444 : CALL keyword_release(keyword)
483 :
484 8444 : CALL create_sphere_section(subsection)
485 8444 : CALL section_add_subsection(section, subsection)
486 8444 : CALL section_release(subsection)
487 :
488 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
489 : description="Controls the printing basic info about the method", &
490 8444 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
491 8444 : CALL section_add_subsection(section, print_key)
492 8444 : CALL section_release(print_key)
493 :
494 8444 : END SUBROUTINE create_implicit_solv_section
495 :
496 : ! **************************************************************************************************
497 : !> \brief Create Sphere cavity
498 : !> \param section ...
499 : !> \author tlaino
500 : ! **************************************************************************************************
501 8444 : SUBROUTINE create_sphere_section(section)
502 : TYPE(section_type), POINTER :: section
503 :
504 : TYPE(keyword_type), POINTER :: keyword
505 : TYPE(section_type), POINTER :: subsection
506 :
507 8444 : NULLIFY (keyword, subsection)
508 8444 : CPASSERT(.NOT. ASSOCIATED(section))
509 : CALL section_create(section, __LOCATION__, name="SPHERE", &
510 : description="Treats the implicit solvent environment like a sphere", &
511 8444 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
512 :
513 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
514 : description="Value of the spherical cavity in the dielectric medium", &
515 : usage="RADIUS <REAL>", &
516 : unit_str="angstrom", &
517 8444 : type_of_var=real_t)
518 8444 : CALL section_add_keyword(section, keyword)
519 8444 : CALL keyword_release(keyword)
520 :
521 8444 : CALL create_center_section(subsection)
522 8444 : CALL section_add_subsection(section, subsection)
523 8444 : CALL section_release(subsection)
524 :
525 8444 : END SUBROUTINE create_sphere_section
526 :
527 : ! **************************************************************************************************
528 : !> \brief ...
529 : !> \param section ...
530 : !> \author tlaino
531 : ! **************************************************************************************************
532 8444 : SUBROUTINE create_center_section(section)
533 : TYPE(section_type), POINTER :: section
534 :
535 : TYPE(keyword_type), POINTER :: keyword
536 :
537 8444 : NULLIFY (keyword)
538 8444 : CPASSERT(.NOT. ASSOCIATED(section))
539 : CALL section_create(section, __LOCATION__, name="CENTER", &
540 : description="Defines the center of the sphere.", &
541 8444 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
542 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
543 : description="Coordinates of the center of the sphere", &
544 : usage="XYZ <REAL> <REAL> <REAL>", &
545 : unit_str="angstrom", &
546 8444 : type_of_var=real_t, n_var=3)
547 8444 : CALL section_add_keyword(section, keyword)
548 8444 : CALL keyword_release(keyword)
549 :
550 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
551 : description="Defines a list of atoms to define the center of the sphere", &
552 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
553 8444 : type_of_var=integer_t, n_var=-1)
554 8444 : CALL section_add_keyword(section, keyword)
555 8444 : CALL keyword_release(keyword)
556 :
557 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
558 : description="Defines the weight used to define the center of the sphere"// &
559 : " (if ATOM_LIST is provided)", &
560 : usage="WEIGHT (UNIT|MASS)", &
561 : enum_c_vals=(/"UNIT", "MASS"/), &
562 : enum_i_vals=(/weight_type_unit, weight_type_mass/), &
563 25332 : default_i_val=weight_type_unit)
564 8444 : CALL section_add_keyword(section, keyword)
565 8444 : CALL keyword_release(keyword)
566 :
567 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
568 : description="Specify if the center of the sphere should be fixed or"// &
569 : " allowed to move", &
570 : usage="FIXED <LOGICAL>", &
571 8444 : default_l_val=.TRUE.)
572 8444 : CALL section_add_keyword(section, keyword)
573 8444 : CALL keyword_release(keyword)
574 :
575 8444 : END SUBROUTINE create_center_section
576 :
577 : ! **************************************************************************************************
578 : !> \brief ...
579 : !> \param section ...
580 : ! **************************************************************************************************
581 8444 : SUBROUTINE create_admm_section(section)
582 : TYPE(section_type), POINTER :: section
583 :
584 : TYPE(keyword_type), POINTER :: keyword
585 :
586 8444 : NULLIFY (keyword)
587 8444 : CPASSERT(.NOT. ASSOCIATED(section))
588 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
589 : description="Parameters needed for the ADMM method.", &
590 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
591 16888 : citations=(/Guidon2010/))
592 :
593 : CALL keyword_create( &
594 : keyword, __LOCATION__, &
595 : name="ADMM_TYPE", &
596 : description="Type of ADMM (sort name) as refered in literature. "// &
597 : "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
598 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
599 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
600 : "ADMM1 method from Guidon2010", &
601 : "ADMM2 method from Guidon2010", &
602 : "ADMMS method from Merlot2014", &
603 : "ADMMP method from Merlot2014", &
604 : "ADMMQ method from Merlot2014"), &
605 : enum_i_vals=(/no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type/), &
606 : default_i_val=no_admm_type, &
607 25332 : citations=(/Guidon2010, Merlot2014/))
608 8444 : CALL section_add_keyword(section, keyword)
609 8444 : CALL keyword_release(keyword)
610 :
611 : CALL keyword_create( &
612 : keyword, __LOCATION__, &
613 : name="ADMM_PURIFICATION_METHOD", &
614 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
615 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
616 : enum_i_vals=(/do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
617 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
618 : do_admm_purify_mcweeny, do_admm_purify_none_dm/), &
619 : enum_desc=s2a("Do not apply any purification", &
620 : "Perform purification via general Cauchy representation", &
621 : "Perform purification via Cauchy representation in occupied subspace", &
622 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
623 : "Calculate MO derivatives via Cauchy representation by inversion", &
624 : "Perform original McWeeny purification via matrix multiplications", &
625 : "Do not apply any purification, works directly with density matrix"), &
626 8444 : default_i_val=do_admm_purify_mo_diag)
627 8444 : CALL section_add_keyword(section, keyword)
628 8444 : CALL keyword_release(keyword)
629 :
630 : CALL keyword_create( &
631 : keyword, __LOCATION__, &
632 : name="METHOD", &
633 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
634 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
635 : "CHARGE_CONSTRAINED_PROJECTION"), &
636 : enum_i_vals=(/do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
637 : do_admm_charge_constrained_projection/), &
638 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
639 : "Construct auxiliary density from a blocked Fock matrix,"// &
640 : " but use the original matrix for purification.", &
641 : "Construct auxiliary density from a blocked Fock matrix.", &
642 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
643 8444 : default_i_val=do_admm_basis_projection)
644 8444 : CALL section_add_keyword(section, keyword)
645 8444 : CALL keyword_release(keyword)
646 :
647 : CALL keyword_create( &
648 : keyword, __LOCATION__, &
649 : name="EXCH_SCALING_MODEL", &
650 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
651 : enum_c_vals=s2a("NONE", "MERLOT"), &
652 : enum_i_vals=(/do_admm_exch_scaling_none, do_admm_exch_scaling_merlot/), &
653 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
654 : "Exchange scaling according to Merlot (2014)"), &
655 8444 : default_i_val=do_admm_exch_scaling_none)
656 8444 : CALL section_add_keyword(section, keyword)
657 8444 : CALL keyword_release(keyword)
658 :
659 : CALL keyword_create( &
660 : keyword, __LOCATION__, &
661 : name="EXCH_CORRECTION_FUNC", &
662 : description="Exchange functional which is used for the ADMM correction. "// &
663 : "LibXC implementations require linking with LibXC", &
664 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
665 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
666 : enum_i_vals=(/do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
667 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
668 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
669 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
670 : do_admm_aux_exch_func_sx_libxc/), &
671 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
672 : "Use PBEX functional for exchange correction.", &
673 : "No correction: X(D)-x(d)-> 0.", &
674 : "Use OPTX functional for exchange correction.", &
675 : "Use Becke88X functional for exchange correction.", &
676 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
677 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
678 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
679 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
680 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
681 8444 : default_i_val=do_admm_aux_exch_func_default)
682 8444 : CALL section_add_keyword(section, keyword)
683 8444 : CALL keyword_release(keyword)
684 :
685 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
686 : description="OPTX a1 coefficient", &
687 8444 : default_r_val=1.05151_dp)
688 8444 : CALL section_add_keyword(section, keyword)
689 8444 : CALL keyword_release(keyword)
690 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
691 : description="OPTX a2 coefficient", &
692 8444 : default_r_val=1.43169_dp)
693 8444 : CALL section_add_keyword(section, keyword)
694 8444 : CALL keyword_release(keyword)
695 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
696 : description="OPTX gamma coefficient", &
697 8444 : default_r_val=0.006_dp)
698 8444 : CALL section_add_keyword(section, keyword)
699 8444 : CALL keyword_release(keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
702 : description="Specifies a list of atoms.", &
703 : usage="LIST {integer} {integer} .. {integer}", &
704 8444 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
705 8444 : CALL section_add_keyword(section, keyword)
706 8444 : CALL keyword_release(keyword)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
709 : description="Define accuracy of DBCSR operations", &
710 8444 : usage="EPS_FILTER", default_r_val=0.0_dp)
711 8444 : CALL section_add_keyword(section, keyword)
712 8444 : CALL keyword_release(keyword)
713 :
714 8444 : END SUBROUTINE create_admm_section
715 :
716 : ! **************************************************************************************************
717 : !> \brief ...
718 : !> \param section ...
719 : ! **************************************************************************************************
720 8444 : SUBROUTINE create_density_fitting_section(section)
721 : TYPE(section_type), POINTER :: section
722 :
723 : TYPE(keyword_type), POINTER :: keyword
724 : TYPE(section_type), POINTER :: print_key
725 :
726 8444 : NULLIFY (keyword, print_key)
727 8444 : CPASSERT(.NOT. ASSOCIATED(section))
728 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
729 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
730 : "atomic point charges (DDAPC) charges)", &
731 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
732 16888 : citations=(/Blochl1995/))
733 :
734 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
735 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
736 : usage="NUM_GAUSS {integer}", &
737 8444 : n_var=1, type_of_var=integer_t, default_i_val=3)
738 8444 : CALL section_add_keyword(section, keyword)
739 8444 : CALL keyword_release(keyword)
740 :
741 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
742 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
743 : usage="PFACTOR {real}", &
744 8444 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
745 8444 : CALL section_add_keyword(section, keyword)
746 8444 : CALL keyword_release(keyword)
747 :
748 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
749 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
750 : " obtained with the progression factor.", &
751 : usage="MIN_RADIUS {real}", &
752 8444 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
753 8444 : CALL section_add_keyword(section, keyword)
754 8444 : CALL keyword_release(keyword)
755 :
756 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
757 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
758 : " of this keyword disables all other keywords of this section.", &
759 : usage="RADII {real} {real} .. {real}", &
760 8444 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
761 8444 : CALL section_add_keyword(section, keyword)
762 8444 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
765 : description="Cutoff for charge fit in G-space.", &
766 : usage="GCUT {real}", &
767 8444 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
768 8444 : CALL section_add_keyword(section, keyword)
769 8444 : CALL keyword_release(keyword)
770 :
771 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
772 : description="Controls the printing of basic information during the run", &
773 8444 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
774 :
775 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
776 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
777 : usage="ANALYTICAL_GTERM <LOGICAL>", &
778 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
779 8444 : CALL section_add_keyword(print_key, keyword)
780 8444 : CALL keyword_release(keyword)
781 :
782 8444 : CALL section_add_subsection(section, print_key)
783 8444 : CALL section_release(print_key)
784 :
785 8444 : END SUBROUTINE create_density_fitting_section
786 :
787 : ! **************************************************************************************************
788 : !> \brief creates the input section for the tddfpt part
789 : !> \param section the section to create
790 : !> \author teo
791 : ! **************************************************************************************************
792 8444 : SUBROUTINE create_tddfpt_section(section)
793 : TYPE(section_type), POINTER :: section
794 :
795 : TYPE(keyword_type), POINTER :: keyword
796 : TYPE(section_type), POINTER :: subsection
797 :
798 8444 : CPASSERT(.NOT. ASSOCIATED(section))
799 : CALL section_create(section, __LOCATION__, name="tddfpt", &
800 : description="Old TDDFPT code. Use new version in CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT", &
801 : n_keywords=5, n_subsections=1, repeats=.FALSE., &
802 16888 : citations=(/Iannuzzi2005/))
803 :
804 8444 : NULLIFY (subsection, keyword)
805 :
806 : ! Integer
807 : CALL keyword_create(keyword, __LOCATION__, name="MAX_KV", &
808 : variants=s2a("MAX_VECTORS"), &
809 : description=" maximal number of Krylov space vectors", &
810 : usage="MAX_KV someInteger>0", &
811 : n_var=1, type_of_var=integer_t, &
812 8444 : default_i_val=60)
813 8444 : CALL section_add_keyword(section, keyword)
814 8444 : CALL keyword_release(keyword)
815 :
816 : CALL keyword_create(keyword, __LOCATION__, name="RESTARTS", &
817 : variants=s2a("N_RESTARTS"), &
818 : description=" maximal number subspace search restarts", &
819 : usage="RESTARTS someInteger>0", &
820 : n_var=1, type_of_var=integer_t, &
821 8444 : default_i_val=5)
822 8444 : CALL section_add_keyword(section, keyword)
823 8444 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="NEV", &
826 : variants=s2a("N_EV", "EV"), &
827 : description=" number of excitations to calculate", &
828 : usage="NEV someInteger>0", &
829 : n_var=1, type_of_var=integer_t, &
830 8444 : default_i_val=1)
831 8444 : CALL section_add_keyword(section, keyword)
832 8444 : CALL keyword_release(keyword)
833 :
834 : CALL keyword_create(keyword, __LOCATION__, name="NLUMO", &
835 : description=" number of additional unoccupied orbitals ", &
836 : usage="NLUMO 10", &
837 : n_var=1, type_of_var=integer_t, &
838 8444 : default_i_val=5)
839 8444 : CALL section_add_keyword(section, keyword)
840 8444 : CALL keyword_release(keyword)
841 :
842 : CALL keyword_create(keyword, __LOCATION__, name="NREORTHO", &
843 : variants=s2a("N_REORTHO", "REORTHO", "REORTHOGONALITAZIONS"), &
844 : description=" number of reorthogonalization steps", &
845 : usage="NREORTHO someInteger>0", &
846 : n_var=1, type_of_var=integer_t, &
847 8444 : default_i_val=2)
848 8444 : CALL section_add_keyword(section, keyword)
849 8444 : CALL keyword_release(keyword)
850 :
851 : ! Logical
852 : CALL keyword_create(keyword, __LOCATION__, name="KERNEL", &
853 : variants=s2a("DO_KERNEL"), &
854 : description="compute the kernel (debug purpose only)", &
855 : usage="KERNEL logical_value", &
856 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
857 8444 : CALL section_add_keyword(section, keyword)
858 8444 : CALL keyword_release(keyword)
859 :
860 : CALL keyword_create(keyword, __LOCATION__, name="LSD_SINGLETS", &
861 : description="compute singlets using lsd vxc kernel", &
862 : usage="LSD_SINGLETS logical_value", &
863 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
864 8444 : CALL section_add_keyword(section, keyword)
865 8444 : CALL keyword_release(keyword)
866 :
867 : CALL keyword_create(keyword, __LOCATION__, name="INVERT_S", &
868 : variants=s2a("INVERT_OVERLAP"), &
869 : description="use the inverse of the overlap matrix", &
870 : usage="INVERT_S logical_value", &
871 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
872 8444 : CALL section_add_keyword(section, keyword)
873 8444 : CALL keyword_release(keyword)
874 :
875 : CALL keyword_create(keyword, __LOCATION__, name="PRECONDITIONER", &
876 : variants=s2a("PRECOND"), &
877 : description="use the preconditioner (only for Davidson)", &
878 : usage="PRECONDITIONER logical_value", &
879 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
880 8444 : CALL section_add_keyword(section, keyword)
881 8444 : CALL keyword_release(keyword)
882 :
883 : ! Character
884 : CALL keyword_create(keyword, __LOCATION__, name="RES_ETYPE", &
885 : variants=s2a("RESTRICTED_EXCITATIONS_TYPE", "RES_E_TYPE"), &
886 : description="(singlets/triplets) for restricted calculation", &
887 : usage="RES_ETYPE T", &
888 : enum_c_vals=s2a("S", "SINGLET", "SINGLETS", "T", "TRIPLET", "TRIPLETS"), &
889 : enum_i_vals=(/tddfpt_singlet, tddfpt_singlet, tddfpt_singlet, &
890 : tddfpt_triplet, tddfpt_triplet, tddfpt_triplet/), &
891 8444 : default_i_val=tddfpt_singlet)
892 8444 : CALL section_add_keyword(section, keyword)
893 8444 : CALL keyword_release(keyword)
894 :
895 : CALL keyword_create(keyword, __LOCATION__, name="DIAG_METHOD", &
896 : variants=s2a("DIAGONALIZATION_METHOD", "METHOD"), &
897 : description="Diagonalization method used in tddfpt", &
898 : usage="DIAG_METHOD DAVIDSON", &
899 : enum_c_vals=s2a("DAVIDSON", "LANCZOS"), &
900 : enum_i_vals=(/tddfpt_davidson, tddfpt_lanczos/), &
901 8444 : default_i_val=tddfpt_davidson)
902 8444 : CALL section_add_keyword(section, keyword)
903 8444 : CALL keyword_release(keyword)
904 :
905 : CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", &
906 : variants=s2a("ORBITAL_EIGENVALUES_CORRECTION"), &
907 : description="Which type of orbital eigenvalue correction to use "// &
908 : "(to yield better HOMO-LUMO energies)", &
909 : usage="OE_CORR SAOP", &
910 : enum_c_vals=s2a("NONE", "LB", "LB_ALPHA", "LB94", "GLLB", "GLB", "SAOP", "SIC"), &
911 : enum_i_vals=(/oe_none, oe_lb, oe_lb, oe_lb, oe_gllb, oe_gllb, oe_saop, oe_sic/), &
912 8444 : default_i_val=oe_none)
913 8444 : CALL section_add_keyword(section, keyword)
914 8444 : CALL keyword_release(keyword)
915 :
916 : ! Real
917 : CALL keyword_create(keyword, __LOCATION__, name="CONVERGENCE", &
918 : variants=s2a("CONV"), &
919 : description="The convergence of the eigenvalues", &
920 : usage="CONVERGENCE 1.0E-6 ", &
921 : n_var=1, type_of_var=real_t, &
922 8444 : default_r_val=1.0e-5_dp)
923 8444 : CALL section_add_keyword(section, keyword)
924 8444 : CALL keyword_release(keyword)
925 :
926 8444 : CALL create_xc_section(subsection)
927 8444 : CALL section_add_subsection(section, subsection)
928 8444 : CALL section_release(subsection)
929 :
930 8444 : CALL create_sic_section(subsection)
931 8444 : CALL section_add_subsection(section, subsection)
932 8444 : CALL section_release(subsection)
933 :
934 8444 : END SUBROUTINE create_tddfpt_section
935 :
936 : ! **************************************************************************************************
937 : !> \brief creates the input section for the relativistic part
938 : !> \param section the section to create
939 : !> \author jens
940 : ! **************************************************************************************************
941 8444 : SUBROUTINE create_relativistic_section(section)
942 : TYPE(section_type), POINTER :: section
943 :
944 : TYPE(keyword_type), POINTER :: keyword
945 :
946 8444 : CPASSERT(.NOT. ASSOCIATED(section))
947 : CALL section_create(section, __LOCATION__, name="relativistic", &
948 : description="parameters needed and setup for relativistic calculations", &
949 8444 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
950 :
951 8444 : NULLIFY (keyword)
952 :
953 : CALL keyword_create(keyword, __LOCATION__, name="method", &
954 : description="type of relativistic correction used", &
955 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
956 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
957 : enum_i_vals=(/rel_none, rel_dkh, rel_zora/), &
958 : enum_desc=s2a("Use no relativistic correction", &
959 : "Use Douglas-Kroll-Hess method", &
960 8444 : "Use ZORA method"))
961 8444 : CALL section_add_keyword(section, keyword)
962 8444 : CALL keyword_release(keyword)
963 :
964 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
965 : description="The order of the DKH transformation ", &
966 8444 : usage="DKH_order 2", default_i_val=2)
967 8444 : CALL section_add_keyword(section, keyword)
968 8444 : CALL keyword_release(keyword)
969 :
970 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
971 : description="Type of ZORA method to be used", &
972 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
973 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
974 : enum_desc=s2a("Full ZORA method (not implemented)", &
975 : "ZORA with atomic model potential", &
976 : "Scaled ZORA with atomic model potential"), &
977 8444 : enum_i_vals=(/rel_zora_full, rel_zora_mp, rel_sczora_mp/))
978 8444 : CALL section_add_keyword(section, keyword)
979 8444 : CALL keyword_release(keyword)
980 :
981 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
982 : description="Type of DKH transformation", &
983 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
984 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
985 : enum_i_vals=(/rel_trans_full, rel_trans_molecule, rel_trans_atom/), &
986 : enum_desc=s2a("Use full matrix transformation", &
987 : "Use transformation blocked by molecule", &
988 8444 : "Use atomic blocks"))
989 8444 : CALL section_add_keyword(section, keyword)
990 8444 : CALL keyword_release(keyword)
991 :
992 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
993 : description="The minimal atomic number considered for atom transformation", &
994 8444 : usage="z_cutoff 50", default_i_val=1)
995 8444 : CALL section_add_keyword(section, keyword)
996 8444 : CALL keyword_release(keyword)
997 :
998 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
999 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
1000 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
1001 : enum_c_vals=s2a("FULL", "ERFC"), &
1002 8444 : enum_i_vals=(/rel_pot_full, rel_pot_erfc/))
1003 8444 : CALL section_add_keyword(section, keyword)
1004 8444 : CALL keyword_release(keyword)
1005 :
1006 8444 : END SUBROUTINE create_relativistic_section
1007 :
1008 : ! **************************************************************************************************
1009 : !> \brief creates the KG section
1010 : !> \param section ...
1011 : !> \author Martin Haeufel [2012.07]
1012 : ! **************************************************************************************************
1013 8444 : SUBROUTINE create_kg_section(section)
1014 : TYPE(section_type), POINTER :: section
1015 :
1016 : TYPE(keyword_type), POINTER :: keyword
1017 : TYPE(section_type), POINTER :: print_key, subsection
1018 :
1019 8444 : CPASSERT(.NOT. ASSOCIATED(section))
1020 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
1021 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
1022 : " into molecular subunits", &
1023 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
1024 33776 : citations=(/Iannuzzi2006, Brelaz1979, Andermatt2016/))
1025 :
1026 8444 : NULLIFY (keyword, subsection, print_key)
1027 :
1028 : ! add a XC section
1029 8444 : CALL create_xc_section(subsection)
1030 8444 : CALL section_add_subsection(section, subsection)
1031 8444 : CALL section_release(subsection)
1032 :
1033 : ! add LRI section
1034 8444 : CALL create_lrigpw_section(subsection)
1035 8444 : CALL section_add_subsection(section, subsection)
1036 8444 : CALL section_release(subsection)
1037 :
1038 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
1039 : description="Which algorithm to use for coloring.", &
1040 : usage="COLORING_METHOD GREEDY", &
1041 : default_i_val=kg_color_dsatur, &
1042 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
1043 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
1044 : "Greedy, fast coloring, less accurate"), &
1045 8444 : enum_i_vals=(/kg_color_dsatur, kg_color_greedy/))
1046 8444 : CALL section_add_keyword(section, keyword)
1047 8444 : CALL keyword_release(keyword)
1048 :
1049 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
1050 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
1051 : usage="TNADD_METHOD ATOMIC", &
1052 : default_i_val=kg_tnadd_embed, &
1053 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
1054 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
1055 : "Use full embedding potential with RI density fitting", &
1056 : "Use sum of atomic model potentials", &
1057 : "Do not use kinetic energy embedding"), &
1058 8444 : enum_i_vals=(/kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none/))
1059 8444 : CALL section_add_keyword(section, keyword)
1060 8444 : CALL keyword_release(keyword)
1061 :
1062 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
1063 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
1064 : usage="INTEGRATION_GRID MEDIUM", &
1065 8444 : default_c_val="MEDIUM")
1066 8444 : CALL section_add_keyword(section, keyword)
1067 8444 : CALL keyword_release(keyword)
1068 :
1069 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
1070 : description="Print section", &
1071 8444 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1072 :
1073 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
1074 : description="Controls the printing of the neighbor lists.", &
1075 8444 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
1076 :
1077 : CALL keyword_create(keyword, __LOCATION__, &
1078 : name="SAB_ORB_FULL", &
1079 : description="Activates the printing of the full orbital "// &
1080 : "orbital neighbor lists.", &
1081 : default_l_val=.FALSE., &
1082 8444 : lone_keyword_l_val=.TRUE.)
1083 8444 : CALL section_add_keyword(print_key, keyword)
1084 8444 : CALL keyword_release(keyword)
1085 :
1086 : CALL keyword_create(keyword, __LOCATION__, &
1087 : name="SAB_ORB_MOLECULAR", &
1088 : description="Activates the printing of the orbital "// &
1089 : "orbital neighbor lists for molecular subsets.", &
1090 : default_l_val=.FALSE., &
1091 8444 : lone_keyword_l_val=.TRUE.)
1092 8444 : CALL section_add_keyword(print_key, keyword)
1093 8444 : CALL keyword_release(keyword)
1094 :
1095 : CALL keyword_create(keyword, __LOCATION__, &
1096 : name="SAC_KIN", &
1097 : description="Activates the printing of the orbital "// &
1098 : "atomic potential neighbor list.", &
1099 : default_l_val=.FALSE., &
1100 8444 : lone_keyword_l_val=.TRUE.)
1101 8444 : CALL section_add_keyword(print_key, keyword)
1102 8444 : CALL keyword_release(keyword)
1103 :
1104 8444 : CALL section_add_subsection(subsection, print_key)
1105 8444 : CALL section_release(print_key)
1106 :
1107 8444 : CALL section_add_subsection(section, subsection)
1108 8444 : CALL section_release(subsection)
1109 :
1110 8444 : END SUBROUTINE create_kg_section
1111 :
1112 : ! **************************************************************************************************
1113 : !> \brief Create the BSSE section for counterpoise correction
1114 : !> \param section the section to create
1115 : !> \author teo
1116 : ! **************************************************************************************************
1117 8428 : SUBROUTINE create_bsse_section(section)
1118 : TYPE(section_type), POINTER :: section
1119 :
1120 : TYPE(keyword_type), POINTER :: keyword
1121 : TYPE(section_type), POINTER :: subsection
1122 :
1123 8428 : CPASSERT(.NOT. ASSOCIATED(section))
1124 : CALL section_create(section, __LOCATION__, name="BSSE", &
1125 : description="This section is used to set up the BSSE calculation. "// &
1126 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
1127 : "with the GHOST keyword specified, in addition to the other required fields.", &
1128 8428 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
1129 :
1130 8428 : NULLIFY (keyword, subsection)
1131 : ! FRAGMENT SECTION
1132 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
1133 : description="Specify the atom number belonging to this fragment.", &
1134 8428 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1135 :
1136 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
1137 : description="Specifies a list of atoms.", &
1138 : usage="LIST {integer} {integer} .. {integer}", &
1139 8428 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
1140 8428 : CALL section_add_keyword(subsection, keyword)
1141 8428 : CALL keyword_release(keyword)
1142 :
1143 8428 : CALL section_add_subsection(section, subsection)
1144 8428 : CALL section_release(subsection)
1145 :
1146 : ! CONFIGURATION SECTION
1147 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
1148 : description="Specify additional parameters for the combinatorial configurations. "// &
1149 : "Use this section to manually specify charge and multiplicity of the fragments "// &
1150 : "and their combinations.", &
1151 8428 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1152 :
1153 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
1154 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1155 : "1 specifies the respective fragment as used, 0 as unused.", &
1156 : usage="GLB_CONF {integer} {integer} .. {integer}", &
1157 8428 : n_var=-1, type_of_var=integer_t)
1158 8428 : CALL section_add_keyword(subsection, keyword)
1159 8428 : CALL keyword_release(keyword)
1160 :
1161 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
1162 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1163 : "1 specifies the respective fragment as real, 0 as ghost.", &
1164 : usage="SUB_CONF {integer} {integer} .. {integer}", &
1165 8428 : n_var=-1, type_of_var=integer_t)
1166 8428 : CALL section_add_keyword(subsection, keyword)
1167 8428 : CALL keyword_release(keyword)
1168 :
1169 : CALL keyword_create(keyword, __LOCATION__, &
1170 : name="MULTIPLICITY", &
1171 : variants=(/"MULTIP"/), &
1172 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1173 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1174 : "even number and 2 (doublet) for an odd number of electrons.", &
1175 : usage="MULTIPLICITY 3", &
1176 16856 : default_i_val=0) ! this default value is just a flag to get the above
1177 8428 : CALL section_add_keyword(subsection, keyword)
1178 8428 : CALL keyword_release(keyword)
1179 :
1180 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1181 : description="The total charge for each fragment.", &
1182 : usage="CHARGE -1", &
1183 8428 : default_i_val=0)
1184 8428 : CALL section_add_keyword(subsection, keyword)
1185 8428 : CALL keyword_release(keyword)
1186 8428 : CALL section_add_subsection(section, subsection)
1187 8428 : CALL section_release(subsection)
1188 :
1189 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
1190 : description="This section contains the energies of the fragments already"// &
1191 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1192 8428 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1193 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1194 : description="The energy computed for each fragment", repeats=.TRUE., &
1195 8428 : usage="{REAL}", type_of_var=real_t)
1196 8428 : CALL section_add_keyword(subsection, keyword)
1197 8428 : CALL keyword_release(keyword)
1198 8428 : CALL section_add_subsection(section, subsection)
1199 8428 : CALL section_release(subsection)
1200 :
1201 8428 : CALL create_print_bsse_section(subsection)
1202 8428 : CALL section_add_subsection(section, subsection)
1203 8428 : CALL section_release(subsection)
1204 :
1205 8428 : END SUBROUTINE create_bsse_section
1206 :
1207 : ! **************************************************************************************************
1208 : !> \brief Create the print bsse section
1209 : !> \param section the section to create
1210 : !> \author teo
1211 : ! **************************************************************************************************
1212 8428 : SUBROUTINE create_print_bsse_section(section)
1213 : TYPE(section_type), POINTER :: section
1214 :
1215 : TYPE(section_type), POINTER :: print_key
1216 :
1217 8428 : CPASSERT(.NOT. ASSOCIATED(section))
1218 : CALL section_create(section, __LOCATION__, name="print", &
1219 : description="Section of possible print options in BSSE code.", &
1220 8428 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1221 :
1222 8428 : NULLIFY (print_key)
1223 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1224 : description="Controls the printing of information regarding the run.", &
1225 8428 : print_level=low_print_level, filename="__STD_OUT__")
1226 8428 : CALL section_add_subsection(section, print_key)
1227 8428 : CALL section_release(print_key)
1228 :
1229 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1230 : description="Controls the dumping of the restart file during BSSE runs. "// &
1231 : "By default the restart is updated after each configuration calculation is "// &
1232 : "completed.", &
1233 : print_level=silent_print_level, common_iter_levels=0, &
1234 8428 : add_last=add_last_numeric, filename="")
1235 8428 : CALL section_add_subsection(section, print_key)
1236 8428 : CALL section_release(print_key)
1237 :
1238 8428 : END SUBROUTINE create_print_bsse_section
1239 :
1240 : ! **************************************************************************************************
1241 : !> \brief input section for optional parameters for RIGPW
1242 : !> \param section the section to create
1243 : !> \author JGH [06.2017]
1244 : ! **************************************************************************************************
1245 0 : SUBROUTINE create_rigpw_section(section)
1246 : TYPE(section_type), POINTER :: section
1247 :
1248 0 : CPASSERT(.NOT. ASSOCIATED(section))
1249 : CALL section_create(section, __LOCATION__, name="RIGPW", &
1250 : description="This section specifies optional parameters for RIGPW.", &
1251 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1252 :
1253 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1254 : ! description="Specifies whether to calculate the inverse or the "// &
1255 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
1256 : ! "basis set. Calculating the pseudoinverse is necessary "// &
1257 : ! "for very large auxiliary basis sets, but more expensive. "// &
1258 : ! "Using the pseudoinverse, consistent forces are not "// &
1259 : ! "guaranteed yet.", &
1260 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
1261 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1262 : ! "AUTOSELECT"), &
1263 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1264 : ! "Calculate the pseuodinverse of the overlap matrix "// &
1265 : ! "using singular value decomposition.", &
1266 : ! "Calculate the pseudoinverse of the overlap matrix "// &
1267 : ! "by prior diagonalization.", &
1268 : ! "Choose automatically for each pair whether to "// &
1269 : ! "calculate the inverse or pseudoinverse based on the "// &
1270 : ! "condition number of the overlap matrix for each pair. "// &
1271 : ! "Calculating the pseudoinverse is much more expensive."), &
1272 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1273 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1274 : ! default_i_val=do_lri_inv)
1275 : ! CALL section_add_keyword(section, keyword)
1276 : ! CALL keyword_release(keyword)
1277 :
1278 0 : END SUBROUTINE create_rigpw_section
1279 :
1280 : ! **************************************************************************************************
1281 : !> \brief creates the multigrid
1282 : !> \param section input section to create
1283 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1284 : !> should be created
1285 : !> \author fawzi
1286 : ! **************************************************************************************************
1287 16872 : SUBROUTINE create_mgrid_section(section, create_subsections)
1288 : TYPE(section_type), POINTER :: section
1289 : LOGICAL, INTENT(in) :: create_subsections
1290 :
1291 : TYPE(keyword_type), POINTER :: keyword
1292 : TYPE(section_type), POINTER :: subsection
1293 :
1294 16872 : CPASSERT(.NOT. ASSOCIATED(section))
1295 : CALL section_create(section, __LOCATION__, name="mgrid", &
1296 : description="multigrid information", &
1297 16872 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1298 16872 : NULLIFY (keyword)
1299 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
1300 : description="The number of multigrids to use", &
1301 16872 : usage="ngrids 1", default_i_val=4)
1302 16872 : CALL section_add_keyword(section, keyword)
1303 16872 : CALL keyword_release(keyword)
1304 :
1305 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
1306 : description="The cutoff of the finest grid level. Default value for "// &
1307 : "SE or DFTB calculation is 1.0 [Ry].", &
1308 : usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
1309 16872 : unit_str="Ry"), n_var=1, unit_str="Ry")
1310 16872 : CALL section_add_keyword(section, keyword)
1311 16872 : CALL keyword_release(keyword)
1312 :
1313 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
1314 : description="Factor used to find the cutoff of the multigrids that"// &
1315 : " where not given explicitly", &
1316 16872 : usage="progression_factor <integer>", default_r_val=3._dp)
1317 16872 : CALL section_add_keyword(section, keyword)
1318 16872 : CALL keyword_release(keyword)
1319 :
1320 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
1321 : description="If the grids should be commensurate. If true overrides "// &
1322 : "the progression factor and the cutoffs of the sub grids", &
1323 : usage="commensurate", default_l_val=.FALSE., &
1324 16872 : lone_keyword_l_val=.TRUE.)
1325 16872 : CALL section_add_keyword(section, keyword)
1326 16872 : CALL keyword_release(keyword)
1327 :
1328 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
1329 : description="If both rho and rho_gspace are needed ", &
1330 : usage="realspace", default_l_val=.FALSE., &
1331 16872 : lone_keyword_l_val=.TRUE.)
1332 16872 : CALL section_add_keyword(section, keyword)
1333 16872 : CALL keyword_release(keyword)
1334 :
1335 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1336 : variants=(/"RELATIVE_CUTOFF"/), &
1337 : description="Determines the grid at which a Gaussian is mapped,"// &
1338 : " giving the cutoff used for a gaussian with alpha=1."// &
1339 : " A value 50+-10Ry might be required for highly accurate results,"// &
1340 : " Or for simulations with a variable cell."// &
1341 : " Versions prior to 2.3 used a default of 30Ry.", &
1342 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1343 33744 : unit_str="Ry")
1344 16872 : CALL section_add_keyword(section, keyword)
1345 16872 : CALL keyword_release(keyword)
1346 :
1347 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
1348 : description="Activate a manual setting of the multigrids", &
1349 16872 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
1350 16872 : CALL section_add_keyword(section, keyword)
1351 16872 : CALL keyword_release(keyword)
1352 :
1353 : CALL keyword_create(keyword, __LOCATION__, &
1354 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1355 : description="Skips load balancing on distributed multigrids. "// &
1356 : "Memory usage is O(p) so may be used "// &
1357 : "for all but the very largest runs.", &
1358 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1359 : default_l_val=.FALSE., &
1360 16872 : lone_keyword_l_val=.TRUE.)
1361 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1362 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1363 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1364 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1365 :
1366 16872 : CALL section_add_keyword(section, keyword)
1367 16872 : CALL keyword_release(keyword)
1368 :
1369 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
1370 : variants=(/"CUTOFF_LIST"/), &
1371 : description="List of cutoff values to set up multigrids manually", &
1372 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1373 : n_var=-1, &
1374 : type_of_var=real_t, &
1375 33744 : unit_str="Ry")
1376 16872 : CALL section_add_keyword(section, keyword)
1377 16872 : CALL keyword_release(keyword)
1378 :
1379 16872 : IF (create_subsections) THEN
1380 8444 : NULLIFY (subsection)
1381 8444 : CALL create_rsgrid_section(subsection)
1382 8444 : CALL section_add_subsection(section, subsection)
1383 8444 : CALL section_release(subsection)
1384 :
1385 8444 : NULLIFY (subsection)
1386 8444 : CALL create_interp_section(subsection)
1387 8444 : CALL section_add_subsection(section, subsection)
1388 8444 : CALL section_release(subsection)
1389 : END IF
1390 16872 : END SUBROUTINE create_mgrid_section
1391 :
1392 : ! **************************************************************************************************
1393 : !> \brief creates the interpolation section
1394 : !> \param section ...
1395 : !> \author tlaino
1396 : ! **************************************************************************************************
1397 67440 : SUBROUTINE create_interp_section(section)
1398 : TYPE(section_type), POINTER :: section
1399 :
1400 : TYPE(keyword_type), POINTER :: keyword
1401 : TYPE(section_type), POINTER :: print_key
1402 :
1403 67440 : CPASSERT(.NOT. ASSOCIATED(section))
1404 : CALL section_create(section, __LOCATION__, name="interpolator", &
1405 : description="kind of interpolation used between the multigrids", &
1406 67440 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1407 :
1408 67440 : NULLIFY (keyword, print_key)
1409 :
1410 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
1411 : description="the interpolator to use", &
1412 : usage="kind spline3", &
1413 : default_i_val=pw_interp, &
1414 : enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1415 : enum_i_vals=(/pw_interp, &
1416 67440 : spline3_nopbc_interp, spline3_pbc_interp/))
1417 67440 : CALL section_add_keyword(section, keyword)
1418 67440 : CALL keyword_release(keyword)
1419 :
1420 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
1421 : description="if a non unrolled calculation is to be performed in parallel", &
1422 : usage="safe_computation OFF", &
1423 : default_l_val=.FALSE., &
1424 67440 : lone_keyword_l_val=.TRUE.)
1425 67440 : CALL section_add_keyword(section, keyword)
1426 67440 : CALL keyword_release(keyword)
1427 :
1428 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
1429 : description="the approximate inverse to use to get the starting point"// &
1430 : " for the linear solver of the spline3 methods", &
1431 : usage="aint_precond copy", &
1432 : default_i_val=precond_spl3_aint, &
1433 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1434 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1435 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1436 67440 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1437 67440 : CALL section_add_keyword(section, keyword)
1438 67440 : CALL keyword_release(keyword)
1439 :
1440 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
1441 : description="The preconditioner used"// &
1442 : " for the linear solver of the spline3 methods", &
1443 : usage="PRECOND copy", &
1444 : default_i_val=precond_spl3_3, &
1445 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1446 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1447 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1448 67440 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1449 67440 : CALL section_add_keyword(section, keyword)
1450 67440 : CALL keyword_release(keyword)
1451 :
1452 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
1453 : description="accuracy on the solution for spline3 the interpolators", &
1454 67440 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1455 67440 : CALL section_add_keyword(section, keyword)
1456 67440 : CALL keyword_release(keyword)
1457 :
1458 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
1459 : description="accuracy on the residual for spline3 the interpolators", &
1460 67440 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1461 67440 : CALL section_add_keyword(section, keyword)
1462 67440 : CALL keyword_release(keyword)
1463 :
1464 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
1465 : variants=(/'maxiter'/), &
1466 : description="the maximum number of iterations", &
1467 134880 : usage="max_iter 200", default_i_val=100)
1468 67440 : CALL section_add_keyword(section, keyword)
1469 67440 : CALL keyword_release(keyword)
1470 :
1471 67440 : NULLIFY (print_key)
1472 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
1473 : description="if convergence information about the linear solver"// &
1474 : " of the spline methods should be printed", &
1475 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1476 : each_iter_values=(/10/), filename="__STD_OUT__", &
1477 67440 : add_last=add_last_numeric)
1478 67440 : CALL section_add_subsection(section, print_key)
1479 67440 : CALL section_release(print_key)
1480 :
1481 67440 : END SUBROUTINE create_interp_section
1482 :
1483 : ! **************************************************************************************************
1484 : !> \brief creates the sic (self interaction correction) section
1485 : !> \param section ...
1486 : !> \author fawzi
1487 : ! **************************************************************************************************
1488 16888 : SUBROUTINE create_sic_section(section)
1489 : TYPE(section_type), POINTER :: section
1490 :
1491 : TYPE(keyword_type), POINTER :: keyword
1492 :
1493 16888 : CPASSERT(.NOT. ASSOCIATED(section))
1494 : CALL section_create(section, __LOCATION__, name="sic", &
1495 : description="parameters for the self interaction correction", &
1496 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
1497 67552 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
1498 :
1499 16888 : NULLIFY (keyword)
1500 :
1501 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
1502 : description="Scaling of the coulomb term in sic [experimental]", &
1503 : usage="SIC_SCALING_A 0.5", &
1504 : citations=(/VandeVondele2005b/), &
1505 33776 : default_r_val=1.0_dp)
1506 16888 : CALL section_add_keyword(section, keyword)
1507 16888 : CALL keyword_release(keyword)
1508 :
1509 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
1510 : description="Scaling of the xc term in sic [experimental]", &
1511 : usage="SIC_SCALING_B 0.5", &
1512 : citations=(/VandeVondele2005b/), &
1513 33776 : default_r_val=1.0_dp)
1514 16888 : CALL section_add_keyword(section, keyword)
1515 16888 : CALL keyword_release(keyword)
1516 :
1517 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
1518 : description="Method used to remove the self interaction", &
1519 : usage="SIC_METHOD MAURI_US", &
1520 : default_i_val=sic_none, &
1521 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1522 : enum_i_vals=(/sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo/), &
1523 : enum_desc=s2a("Do not apply a sic correction", &
1524 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1525 : " on the spin density / doublet unpaired orbital", &
1526 : "Employ a (scaled) Perdew-Zunger expression"// &
1527 : " on the spin density / doublet unpaired orbital", &
1528 : "The average density correction", &
1529 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1530 67552 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
1531 16888 : CALL section_add_keyword(section, keyword)
1532 16888 : CALL keyword_release(keyword)
1533 :
1534 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
1535 : description="Type of orbitals treated with the SIC", &
1536 : usage="ORBITAL_SET ALL", &
1537 : default_i_val=sic_list_unpaired, &
1538 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
1539 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1540 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
1541 16888 : enum_i_vals=(/sic_list_unpaired, sic_list_all/))
1542 16888 : CALL section_add_keyword(section, keyword)
1543 16888 : CALL keyword_release(keyword)
1544 :
1545 16888 : END SUBROUTINE create_sic_section
1546 :
1547 : ! **************************************************************************************************
1548 : !> \brief creates the low spin roks section
1549 : !> \param section ...
1550 : !> \author Joost VandeVondele
1551 : ! **************************************************************************************************
1552 8444 : SUBROUTINE create_low_spin_roks_section(section)
1553 : TYPE(section_type), POINTER :: section
1554 :
1555 : TYPE(keyword_type), POINTER :: keyword
1556 :
1557 8444 : CPASSERT(.NOT. ASSOCIATED(section))
1558 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
1559 : description="Specify the details of the low spin ROKS method. "// &
1560 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1561 : " with a energy scaling factor, and a prescription of the spin state.", &
1562 8444 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1563 :
1564 8444 : NULLIFY (keyword)
1565 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
1566 : description="The scaling factors for each term added to the total energy. "// &
1567 : "This list should contain one number for each term added to the total energy.", &
1568 : usage="ENERGY_SCALING 1.0 -1.0 ", &
1569 8444 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
1570 8444 : CALL section_add_keyword(section, keyword)
1571 8444 : CALL keyword_release(keyword)
1572 : CALL keyword_create( &
1573 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
1574 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1575 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
1576 : usage="SPIN_CONFIGURATION 1 2", &
1577 8444 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1578 8444 : CALL section_add_keyword(section, keyword)
1579 8444 : CALL keyword_release(keyword)
1580 :
1581 8444 : END SUBROUTINE create_low_spin_roks_section
1582 :
1583 : ! **************************************************************************************************
1584 : !> \brief ...
1585 : !> \param section ...
1586 : ! **************************************************************************************************
1587 8444 : SUBROUTINE create_rtp_section(section)
1588 : TYPE(section_type), POINTER :: section
1589 :
1590 : TYPE(keyword_type), POINTER :: keyword
1591 : TYPE(section_type), POINTER :: print_key, print_section
1592 :
1593 8444 : NULLIFY (keyword)
1594 8444 : CPASSERT(.NOT. ASSOCIATED(section))
1595 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
1596 : description="Parameters needed to set up the real time propagation"// &
1597 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
1598 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
1599 25332 : citations=(/Kunert2003, Andermatt2016/))
1600 :
1601 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1602 : description="Maximal number of iterations for the self consistent propagator loop.", &
1603 : usage="MAX_ITER 10", &
1604 8444 : default_i_val=10)
1605 8444 : CALL section_add_keyword(section, keyword)
1606 8444 : CALL keyword_release(keyword)
1607 :
1608 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1609 : description="Convergence criterion for the self consistent propagator loop.", &
1610 : usage="EPS_ITER 1.0E-5", &
1611 8444 : default_r_val=1.0E-7_dp)
1612 8444 : CALL section_add_keyword(section, keyword)
1613 8444 : CALL keyword_release(keyword)
1614 :
1615 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
1616 : description="Speciefies how many steps will be used for extrapolation. "// &
1617 : "One will be always used which is means X(t+dt)=X(t)", &
1618 : usage="ASPC_ORDER 3", &
1619 8444 : default_i_val=3)
1620 8444 : CALL section_add_keyword(section, keyword)
1621 8444 : CALL keyword_release(keyword)
1622 :
1623 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
1624 : description="Which method should be used to calculate the exponential"// &
1625 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1626 : "and ARNOLDI otherwise.", &
1627 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1628 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH"), &
1629 : enum_i_vals=(/do_taylor, do_pade, do_arnoldi, do_bch/), &
1630 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1631 : " with a taylor expansion of the exponential.", &
1632 : "uses scaling and squaring together with the pade approximation", &
1633 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1634 : "combination with Crank Nicholson or density propagation", &
1635 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1636 8444 : " only works for density propagation"))
1637 8444 : CALL section_add_keyword(section, keyword)
1638 8444 : CALL keyword_release(keyword)
1639 :
1640 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
1641 : description="The density matrix is propagated instead of the molecular orbitals. "// &
1642 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1643 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1644 : usage="DENSITY_PROPAGATION .TRUE.", &
1645 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1646 8444 : CALL section_add_keyword(section, keyword)
1647 8444 : CALL keyword_release(keyword)
1648 :
1649 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
1650 : description="Speciefies how many iteration steps will be done without "// &
1651 : "a check for self consistency. Can save some time in big calculations.", &
1652 : usage="SC_CHECK_START 3", &
1653 8444 : default_i_val=0)
1654 8444 : CALL section_add_keyword(section, keyword)
1655 8444 : CALL keyword_release(keyword)
1656 :
1657 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
1658 : description="Accuracy for the taylor and pade approximation. "// &
1659 : "This is only an upper bound bound since the norm used for the guess "// &
1660 : "is an upper bound for the needed one.", &
1661 : usage="EXP_ACCURACY 1.0E-6", &
1662 8444 : default_r_val=1.0E-9_dp)
1663 8444 : CALL section_add_keyword(section, keyword)
1664 8444 : CALL keyword_release(keyword)
1665 :
1666 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
1667 : description="Which propagator should be used for the orbitals", &
1668 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1669 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
1670 : enum_i_vals=(/do_etrs, do_cn, do_em/), &
1671 : enum_desc=s2a("enforced time reversible symmetry", &
1672 : "Crank Nicholson propagator", &
1673 8444 : "Exponential midpoint propagator"))
1674 8444 : CALL section_add_keyword(section, keyword)
1675 8444 : CALL keyword_release(keyword)
1676 :
1677 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
1678 : description="Controls the initial WFN used for propagation. "// &
1679 : "Note that some energy contributions may not be "// &
1680 : "initialized in the restart cases, for instance "// &
1681 : "electronic entropy energy in the case of smearing.", &
1682 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1683 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1684 : enum_i_vals=(/use_scf_wfn, use_restart_wfn, use_rt_restart/), &
1685 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
1686 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1687 : " if electronic constraints or restraints are used in the previous calculation, "// &
1688 : "since these do not work in the rtp scheme.", &
1689 8444 : "use the wavefunction of a real time propagation/ehrenfest run"))
1690 8444 : CALL section_add_keyword(section, keyword)
1691 8444 : CALL keyword_release(keyword)
1692 :
1693 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
1694 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1695 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1696 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1697 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1698 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1699 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
1700 : usage="APPLY_WFN_MIX_INIT_RESTART", &
1701 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1702 8444 : CALL section_add_keyword(section, keyword)
1703 8444 : CALL keyword_release(keyword)
1704 :
1705 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
1706 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1707 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1708 : usage="APPLY_DELTA_PULSE", &
1709 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1710 8444 : CALL section_add_keyword(section, keyword)
1711 8444 : CALL keyword_release(keyword)
1712 :
1713 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
1714 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1715 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1716 : usage="APPLY_DELTA_PULSE_MAG", &
1717 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1718 8444 : CALL section_add_keyword(section, keyword)
1719 8444 : CALL keyword_release(keyword)
1720 :
1721 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
1722 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1723 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1724 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1725 : usage="VELOCITY_GAUGE T", &
1726 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1727 8444 : CALL section_add_keyword(section, keyword)
1728 8444 : CALL keyword_release(keyword)
1729 :
1730 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
1731 : description="Define gauge origin for magnetic perturbation", &
1732 : usage="GAUGE_ORIG COM", &
1733 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1734 : enum_desc=s2a("Use Center of Mass", &
1735 : "Use Center of Atomic Charges", &
1736 : "Use User Defined Point (Keyword:REF_POINT)", &
1737 : "Use Origin of Coordinate System"), &
1738 : enum_i_vals=(/use_mom_ref_com, &
1739 : use_mom_ref_coac, &
1740 : use_mom_ref_user, &
1741 : use_mom_ref_zero/), &
1742 8444 : default_i_val=use_mom_ref_com)
1743 8444 : CALL section_add_keyword(section, keyword)
1744 8444 : CALL keyword_release(keyword)
1745 :
1746 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
1747 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1748 : usage="GAUGE_ORIG_MANUAL x y z", &
1749 : repeats=.FALSE., &
1750 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1751 : type_of_var=real_t, &
1752 8444 : unit_str='bohr')
1753 8444 : CALL section_add_keyword(section, keyword)
1754 8444 : CALL keyword_release(keyword)
1755 :
1756 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
1757 : description="apply gauge transformed non-local potential term"// &
1758 : " only affects VELOCITY_GAUGE=.TRUE.", &
1759 : usage="VG_COM_NL T", &
1760 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1761 8444 : CALL section_add_keyword(section, keyword)
1762 8444 : CALL keyword_release(keyword)
1763 :
1764 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
1765 : description="Include non-local commutator for periodic delta pulse."// &
1766 : " only affects PERIODIC=.TRUE.", &
1767 : usage="COM_NL", &
1768 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1769 8444 : CALL section_add_keyword(section, keyword)
1770 8444 : CALL keyword_release(keyword)
1771 :
1772 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
1773 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1774 : " This corresponds to a 1st order perturbation in the length gauge."// &
1775 : " Note that this is NOT compatible with a periodic calculation!"// &
1776 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1777 : usage="LEN_REP T", &
1778 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1779 8444 : CALL section_add_keyword(section, keyword)
1780 8444 : CALL keyword_release(keyword)
1781 :
1782 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1783 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1784 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1785 : " the initial wfn with the velocity operator as perturbation."// &
1786 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1787 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1788 : " and not for restarts (RT_RESTART).", &
1789 : usage="PERIODIC", &
1790 8444 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1791 8444 : CALL section_add_keyword(section, keyword)
1792 8444 : CALL keyword_release(keyword)
1793 :
1794 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
1795 : description="Direction of the applied electric field. The k vector is given as"// &
1796 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1797 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1798 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1799 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=(/1, 0, 0/), &
1800 8444 : type_of_var=integer_t)
1801 8444 : CALL section_add_keyword(section, keyword)
1802 8444 : CALL keyword_release(keyword)
1803 :
1804 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
1805 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1806 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1807 : " applied electric field in atomic units.", &
1808 8444 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1809 8444 : CALL section_add_keyword(section, keyword)
1810 8444 : CALL keyword_release(keyword)
1811 :
1812 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
1813 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1814 : " of the integrals, balanced with respect to the in core steps.", &
1815 : usage="HFX_BALANCE_IN_CORE", &
1816 8444 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1817 8444 : CALL section_add_keyword(section, keyword)
1818 8444 : CALL keyword_release(keyword)
1819 :
1820 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
1821 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
1822 : " step in density propagation", &
1823 8444 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1824 8444 : CALL section_add_keyword(section, keyword)
1825 8444 : CALL keyword_release(keyword)
1826 :
1827 : CALL keyword_create( &
1828 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
1829 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1830 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1831 : " reduced for these calculations.", &
1832 8444 : usage="ACCURACY_REFINEMENT", default_i_val=100)
1833 8444 : CALL section_add_keyword(section, keyword)
1834 8444 : CALL keyword_release(keyword)
1835 :
1836 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
1837 : description="Threshold after which McWeeny is terminated", &
1838 : usage="MCWEENY_EPS 0.00001", &
1839 8444 : default_r_val=0.0_dp)
1840 8444 : CALL section_add_keyword(section, keyword)
1841 8444 : CALL keyword_release(keyword)
1842 :
1843 8444 : NULLIFY (print_section)
1844 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
1845 : description="Section of possible print options for an RTP runs", &
1846 8444 : repeats=.FALSE.)
1847 :
1848 8444 : NULLIFY (print_key)
1849 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1850 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
1851 8444 : print_level=low_print_level, filename="__STD_OUT__")
1852 8444 : CALL section_add_subsection(print_section, print_key)
1853 8444 : CALL section_release(print_key)
1854 :
1855 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1856 : description="Controls the dumping of the MO restart file during rtp. "// &
1857 : "By default keeps a short history of three restarts. "// &
1858 : "See also RESTART_HISTORY. In density propagation this controls the printing of P.", &
1859 : print_level=low_print_level, common_iter_levels=3, &
1860 : each_iter_names=s2a("MD"), each_iter_values=(/20/), &
1861 8444 : add_last=add_last_numeric, filename="RESTART")
1862 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1863 : description="Specifies the maximum number of backup copies.", &
1864 : usage="BACKUP_COPIES {int}", &
1865 8444 : default_i_val=1)
1866 8444 : CALL section_add_keyword(print_key, keyword)
1867 8444 : CALL keyword_release(keyword)
1868 8444 : CALL section_add_subsection(print_section, print_key)
1869 8444 : CALL section_release(print_key)
1870 :
1871 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
1872 : description="Dumps unique MO restart files during the run keeping all of them. "// &
1873 : "In density propagation it dumps the density matrix instead", &
1874 : print_level=low_print_level, common_iter_levels=0, &
1875 : each_iter_names=s2a("MD"), &
1876 : each_iter_values=(/500/), &
1877 8444 : filename="RESTART")
1878 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1879 : description="Specifies the maximum number of backup copies.", &
1880 : usage="BACKUP_COPIES {int}", &
1881 8444 : default_i_val=1)
1882 8444 : CALL section_add_keyword(print_key, keyword)
1883 8444 : CALL keyword_release(keyword)
1884 8444 : CALL section_add_subsection(print_section, print_key)
1885 8444 : CALL section_release(print_key)
1886 :
1887 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
1888 : description="Print the time-dependent field applied during an EMD simulation in "// &
1889 : "atomic unit.", &
1890 : print_level=high_print_level, common_iter_levels=-1, &
1891 : each_iter_names=s2a("MD"), &
1892 : each_iter_values=(/1/), &
1893 8444 : filename="applied_field")
1894 8444 : CALL section_add_subsection(print_section, print_key)
1895 8444 : CALL section_release(print_key)
1896 :
1897 8444 : CALL create_projection_rtp_section(print_key)
1898 8444 : CALL section_add_subsection(print_section, print_key)
1899 8444 : CALL section_release(print_key)
1900 :
1901 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
1902 : description="Print the current during an EMD simulation to cube files.", &
1903 : print_level=high_print_level, common_iter_levels=0, &
1904 : each_iter_names=s2a("MD"), &
1905 : each_iter_values=(/20/), &
1906 8444 : filename="current")
1907 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1908 : description="Specifies the maximum number of backup copies.", &
1909 : usage="BACKUP_COPIES {int}", &
1910 8444 : default_i_val=1)
1911 8444 : CALL section_add_keyword(print_key, keyword)
1912 8444 : CALL keyword_release(keyword)
1913 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1914 : description="The stride (X,Y,Z) used to write the cube file "// &
1915 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1916 : " 1 number valid for all components.", &
1917 8444 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1918 8444 : CALL section_add_keyword(print_key, keyword)
1919 8444 : CALL keyword_release(keyword)
1920 :
1921 8444 : CALL section_add_subsection(print_section, print_key)
1922 8444 : CALL section_release(print_key)
1923 :
1924 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
1925 : description="Print the energy constituents (relevant to RTP) which make up "// &
1926 : "the Total Energy", &
1927 : print_level=high_print_level, common_iter_levels=1, &
1928 : each_iter_names=s2a("MD"), &
1929 : each_iter_values=(/1/), &
1930 8444 : filename="rtp")
1931 8444 : CALL section_add_subsection(print_section, print_key)
1932 8444 : CALL section_release(print_key)
1933 :
1934 8444 : CALL section_add_subsection(section, print_section)
1935 8444 : CALL section_release(print_section)
1936 :
1937 8444 : END SUBROUTINE create_rtp_section
1938 :
1939 : ! **************************************************************************************************
1940 : !> \brief Create CP2K input section for the SCCS model
1941 : !> \param section ...
1942 : !> \par History:
1943 : !> - Creation (10.10.2013,MK)
1944 : !> \author Matthias Krack (MK)
1945 : !> \version 1.0
1946 : ! **************************************************************************************************
1947 8444 : SUBROUTINE create_sccs_section(section)
1948 :
1949 : TYPE(section_type), POINTER :: section
1950 :
1951 : TYPE(keyword_type), POINTER :: keyword
1952 : TYPE(section_type), POINTER :: subsection
1953 :
1954 8444 : CPASSERT(.NOT. ASSOCIATED(section))
1955 :
1956 : CALL section_create(section, __LOCATION__, &
1957 : name="SCCS", &
1958 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
1959 : citations=(/Fattebert2002, Andreussi2012, Yin2017/), &
1960 : n_keywords=8, &
1961 : n_subsections=2, &
1962 33776 : repeats=.FALSE.)
1963 :
1964 8444 : NULLIFY (keyword)
1965 :
1966 : CALL keyword_create(keyword, __LOCATION__, &
1967 : name="_SECTION_PARAMETERS_", &
1968 : description="Controls the activation of the SCCS section", &
1969 : usage="&SCCS ON", &
1970 : default_l_val=.FALSE., &
1971 8444 : lone_keyword_l_val=.TRUE.)
1972 8444 : CALL section_add_keyword(section, keyword)
1973 8444 : CALL keyword_release(keyword)
1974 :
1975 : CALL keyword_create(keyword, __LOCATION__, &
1976 : name="ALPHA", &
1977 : description="Solvent specific tunable parameter for the calculation of "// &
1978 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
1979 : "where $S$ is the (quantum) surface of the cavity", &
1980 : repeats=.FALSE., &
1981 : n_var=1, &
1982 : type_of_var=real_t, &
1983 : default_r_val=0.0_dp, &
1984 8444 : unit_str="mN/m")
1985 8444 : CALL section_add_keyword(section, keyword)
1986 8444 : CALL keyword_release(keyword)
1987 :
1988 : CALL keyword_create(keyword, __LOCATION__, &
1989 : name="BETA", &
1990 : description="Solvent specific tunable parameter for the calculation of "// &
1991 : "the dispersion term $G^\text{dis} = \beta V$ "// &
1992 : "where $V$ is the (quantum) volume of the cavity", &
1993 : repeats=.FALSE., &
1994 : n_var=1, &
1995 : type_of_var=real_t, &
1996 : default_r_val=0.0_dp, &
1997 8444 : unit_str="GPa")
1998 8444 : CALL section_add_keyword(section, keyword)
1999 8444 : CALL keyword_release(keyword)
2000 :
2001 : CALL keyword_create(keyword, __LOCATION__, &
2002 : name="DELTA_RHO", &
2003 : description="Numerical increment for the calculation of the (quantum) "// &
2004 : "surface of the solute cavity", &
2005 : repeats=.FALSE., &
2006 : n_var=1, &
2007 : type_of_var=real_t, &
2008 8444 : default_r_val=2.0E-5_dp)
2009 8444 : CALL section_add_keyword(section, keyword)
2010 8444 : CALL keyword_release(keyword)
2011 :
2012 : CALL keyword_create(keyword, __LOCATION__, &
2013 : name="DERIVATIVE_METHOD", &
2014 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
2015 : usage="DERIVATIVE_METHOD cd5", &
2016 : repeats=.FALSE., &
2017 : n_var=1, &
2018 : default_i_val=sccs_derivative_fft, &
2019 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2020 : enum_i_vals=(/sccs_derivative_fft, &
2021 : sccs_derivative_cd3, &
2022 : sccs_derivative_cd5, &
2023 : sccs_derivative_cd7/), &
2024 : enum_desc=s2a("Fast Fourier transformation", &
2025 : "3-point stencil central differences", &
2026 : "5-point stencil central differences", &
2027 8444 : "7-point stencil central differences"))
2028 8444 : CALL section_add_keyword(section, keyword)
2029 8444 : CALL keyword_release(keyword)
2030 :
2031 : CALL keyword_create(keyword, __LOCATION__, &
2032 : name="RELATIVE_PERMITTIVITY", &
2033 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2034 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2035 : repeats=.FALSE., &
2036 : n_var=1, &
2037 : type_of_var=real_t, &
2038 : default_r_val=80.0_dp, &
2039 8444 : usage="RELATIVE_PERMITTIVITY 78.36")
2040 8444 : CALL section_add_keyword(section, keyword)
2041 8444 : CALL keyword_release(keyword)
2042 :
2043 : CALL keyword_create(keyword, __LOCATION__, &
2044 : name="EPS_SCCS", &
2045 : variants=s2a("EPS_ITER", "TAU_POL"), &
2046 : description="Tolerance for the convergence of the polarisation density, "// &
2047 : "i.e. requested accuracy for the SCCS iteration cycle", &
2048 : repeats=.FALSE., &
2049 : n_var=1, &
2050 : type_of_var=real_t, &
2051 : default_r_val=1.0E-6_dp, &
2052 8444 : usage="EPS_ITER 1.0E-7")
2053 8444 : CALL section_add_keyword(section, keyword)
2054 8444 : CALL keyword_release(keyword)
2055 :
2056 : CALL keyword_create(keyword, __LOCATION__, &
2057 : name="EPS_SCF", &
2058 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2059 : "is converged to this threshold value", &
2060 : repeats=.FALSE., &
2061 : n_var=1, &
2062 : type_of_var=real_t, &
2063 : default_r_val=0.5_dp, &
2064 8444 : usage="EPS_SCF 1.0E-2")
2065 8444 : CALL section_add_keyword(section, keyword)
2066 8444 : CALL keyword_release(keyword)
2067 :
2068 : CALL keyword_create(keyword, __LOCATION__, &
2069 : name="GAMMA", &
2070 : variants=s2a("SURFACE_TENSION"), &
2071 : description="Surface tension of the solvent used for the calculation of "// &
2072 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
2073 : "where $S$ is the (quantum) surface of the cavity", &
2074 : repeats=.FALSE., &
2075 : n_var=1, &
2076 : type_of_var=real_t, &
2077 : default_r_val=0.0_dp, &
2078 8444 : unit_str="mN/m")
2079 8444 : CALL section_add_keyword(section, keyword)
2080 8444 : CALL keyword_release(keyword)
2081 :
2082 : CALL keyword_create(keyword, __LOCATION__, &
2083 : name="MAX_ITER", &
2084 : description="Maximum number of SCCS iteration steps performed to converge "// &
2085 : "within the given tolerance", &
2086 : repeats=.FALSE., &
2087 : n_var=1, &
2088 : type_of_var=integer_t, &
2089 : default_i_val=100, &
2090 8444 : usage="MAX_ITER 50")
2091 8444 : CALL section_add_keyword(section, keyword)
2092 8444 : CALL keyword_release(keyword)
2093 :
2094 : CALL keyword_create(keyword, __LOCATION__, &
2095 : name="METHOD", &
2096 : description="Method used for the smoothing of the dielectric function", &
2097 : usage="METHOD Fattebert-Gygi", &
2098 : default_i_val=sccs_andreussi, &
2099 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2100 : enum_i_vals=(/sccs_andreussi, sccs_fattebert_gygi/), &
2101 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2102 8444 : "Smoothing function proposed by Fattebert and Gygi"))
2103 8444 : CALL section_add_keyword(section, keyword)
2104 8444 : CALL keyword_release(keyword)
2105 :
2106 : CALL keyword_create(keyword, __LOCATION__, &
2107 : name="MIXING", &
2108 : variants=(/"ETA"/), &
2109 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2110 : repeats=.FALSE., &
2111 : n_var=1, &
2112 : type_of_var=real_t, &
2113 : default_r_val=0.6_dp, &
2114 16888 : usage="MIXING 0.2")
2115 8444 : CALL section_add_keyword(section, keyword)
2116 8444 : CALL keyword_release(keyword)
2117 :
2118 8444 : NULLIFY (subsection)
2119 :
2120 : CALL section_create(subsection, __LOCATION__, &
2121 : name="ANDREUSSI", &
2122 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2123 : "Andreussi et al.", &
2124 : citations=(/Andreussi2012/), &
2125 : n_keywords=2, &
2126 : n_subsections=0, &
2127 16888 : repeats=.FALSE.)
2128 :
2129 : CALL keyword_create(keyword, __LOCATION__, &
2130 : name="RHO_MAX", &
2131 : description="Maximum density value used for the smoothing of the dielectric function", &
2132 : repeats=.FALSE., &
2133 : n_var=1, &
2134 : type_of_var=real_t, &
2135 : default_r_val=0.0035_dp, &
2136 8444 : usage="RHO_MAX 0.01")
2137 8444 : CALL section_add_keyword(subsection, keyword)
2138 8444 : CALL keyword_release(keyword)
2139 :
2140 : CALL keyword_create(keyword, __LOCATION__, &
2141 : name="RHO_MIN", &
2142 : description="Minimum density value used for the smoothing of the dielectric function", &
2143 : repeats=.FALSE., &
2144 : n_var=1, &
2145 : type_of_var=real_t, &
2146 : default_r_val=0.0001_dp, &
2147 8444 : usage="RHO_MIN 0.0003")
2148 8444 : CALL section_add_keyword(subsection, keyword)
2149 8444 : CALL keyword_release(keyword)
2150 :
2151 8444 : CALL section_add_subsection(section, subsection)
2152 8444 : CALL section_release(subsection)
2153 :
2154 : CALL section_create(subsection, __LOCATION__, &
2155 : name="FATTEBERT-GYGI", &
2156 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2157 : "Fattebert and Gygi", &
2158 : citations=(/Fattebert2002/), &
2159 : n_keywords=2, &
2160 : n_subsections=0, &
2161 16888 : repeats=.FALSE.)
2162 :
2163 : CALL keyword_create(keyword, __LOCATION__, &
2164 : name="BETA", &
2165 : description="Parameter β changes the width of the interface solute-solvent", &
2166 : repeats=.FALSE., &
2167 : n_var=1, &
2168 : type_of_var=real_t, &
2169 : default_r_val=1.7_dp, &
2170 8444 : usage="BETA 1.3")
2171 8444 : CALL section_add_keyword(subsection, keyword)
2172 8444 : CALL keyword_release(keyword)
2173 :
2174 : CALL keyword_create(keyword, __LOCATION__, &
2175 : name="RHO_ZERO", &
2176 : variants=(/"RHO0"/), &
2177 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
2178 : "of the interface solute-solvent", &
2179 : repeats=.FALSE., &
2180 : n_var=1, &
2181 : type_of_var=real_t, &
2182 : default_r_val=0.0006_dp, &
2183 16888 : usage="RHO_ZERO 0.0004")
2184 8444 : CALL section_add_keyword(subsection, keyword)
2185 8444 : CALL keyword_release(keyword)
2186 :
2187 8444 : CALL section_add_subsection(section, subsection)
2188 8444 : CALL section_release(subsection)
2189 :
2190 8444 : END SUBROUTINE create_sccs_section
2191 :
2192 : END MODULE input_cp2k_dft
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