Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the dft section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_dft
15 : USE basis_set_types, ONLY: basis_sort_default,&
16 : basis_sort_zet
17 : USE bibliography, ONLY: &
18 : Andermatt2016, Andreussi2012, Avezac2005, Bengtsson1999, Blochl1995, Brelaz1979, &
19 : Fattebert2002, Guidon2010, Iannuzzi2006, Kunert2003, Merlot2014, Perdew1981, &
20 : VandeVondele2005b, Yin2017
21 : USE cp_output_handling, ONLY: add_last_numeric,&
22 : cp_print_key_section_create,&
23 : high_print_level,&
24 : low_print_level,&
25 : medium_print_level,&
26 : silent_print_level
27 : USE cp_spline_utils, ONLY: pw_interp,&
28 : spline3_nopbc_interp,&
29 : spline3_pbc_interp
30 : USE cp_units, ONLY: cp_unit_to_cp2k
31 : USE input_constants, ONLY: &
32 : admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
33 : do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37 : do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38 : do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39 : do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40 : do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41 : do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
42 : do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
43 : kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
44 : numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, real_time_propagation, &
45 : rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, &
46 : rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
47 : rtp_bse_ham_g0w0, rtp_bse_ham_ks, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
48 : sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
49 : sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
50 : sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, &
51 : use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, weight_type_mass, &
52 : weight_type_unit
53 : USE input_cp2k_almo, ONLY: create_almo_scf_section
54 : USE input_cp2k_as, ONLY: create_active_space_section
55 : USE input_cp2k_ec, ONLY: create_ec_section
56 : USE input_cp2k_exstate, ONLY: create_exstate_section
57 : USE input_cp2k_external, ONLY: create_ext_den_section,&
58 : create_ext_pot_section,&
59 : create_ext_vxc_section
60 : USE input_cp2k_field, ONLY: create_efield_section,&
61 : create_per_efield_section
62 : USE input_cp2k_harris, ONLY: create_harris_section
63 : USE input_cp2k_kpoints, ONLY: create_kpoints_section
64 : USE input_cp2k_loc, ONLY: create_localize_section
65 : USE input_cp2k_ls, ONLY: create_ls_scf_section
66 : USE input_cp2k_poisson, ONLY: create_poisson_section
67 : USE input_cp2k_print_dft, ONLY: create_print_dft_section
68 : USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
69 : USE input_cp2k_qs, ONLY: create_lrigpw_section,&
70 : create_qs_section
71 : USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
72 : USE input_cp2k_scf, ONLY: create_scf_section
73 : USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
74 : USE input_cp2k_transport, ONLY: create_transport_section
75 : USE input_cp2k_xas, ONLY: create_xas_section,&
76 : create_xas_tdp_section
77 : USE input_cp2k_xc, ONLY: create_xc_section
78 : USE input_keyword_types, ONLY: keyword_create,&
79 : keyword_release,&
80 : keyword_type
81 : USE input_section_types, ONLY: section_add_keyword,&
82 : section_add_subsection,&
83 : section_create,&
84 : section_release,&
85 : section_type
86 : USE input_val_types, ONLY: char_t,&
87 : integer_t,&
88 : lchar_t,&
89 : real_t
90 : USE kinds, ONLY: dp
91 : USE physcon, ONLY: evolt,&
92 : femtoseconds
93 : USE pw_spline_utils, ONLY: no_precond,&
94 : precond_spl3_1,&
95 : precond_spl3_2,&
96 : precond_spl3_3,&
97 : precond_spl3_aint,&
98 : precond_spl3_aint2
99 : USE string_utilities, ONLY: s2a
100 : #include "./base/base_uses.f90"
101 :
102 : IMPLICIT NONE
103 : PRIVATE
104 :
105 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
106 :
107 : PUBLIC :: create_dft_section
108 : PUBLIC :: create_bsse_section
109 : PUBLIC :: create_interp_section
110 : PUBLIC :: create_mgrid_section
111 :
112 : CONTAINS
113 :
114 : ! **************************************************************************************************
115 : !> \brief creates the dft section
116 : !> \param section the section to be created
117 : !> \author fawzi
118 : ! **************************************************************************************************
119 9174 : SUBROUTINE create_dft_section(section)
120 : TYPE(section_type), POINTER :: section
121 :
122 : TYPE(keyword_type), POINTER :: keyword
123 : TYPE(section_type), POINTER :: subsection
124 :
125 9174 : CPASSERT(.NOT. ASSOCIATED(section))
126 : CALL section_create(section, __LOCATION__, name="DFT", &
127 : description="Parameter needed by LCAO DFT programs", &
128 9174 : n_keywords=3, n_subsections=4, repeats=.FALSE.)
129 :
130 9174 : NULLIFY (keyword)
131 : CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", &
132 : description="Name of the basis set file, may include a path", &
133 : usage="BASIS_SET_FILE_NAME <FILENAME>", &
134 : type_of_var=lchar_t, repeats=.TRUE., &
135 9174 : default_lc_val="BASIS_SET", n_var=1)
136 9174 : CALL section_add_keyword(section, keyword)
137 9174 : CALL keyword_release(keyword)
138 :
139 : CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
140 : description="Name of the pseudo potential file, may include a path", &
141 : usage="POTENTIAL_FILE_NAME <FILENAME>", &
142 9174 : default_lc_val="POTENTIAL")
143 9174 : CALL section_add_keyword(section, keyword)
144 9174 : CALL keyword_release(keyword)
145 :
146 : CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
147 : variants=(/"RESTART_FILE_NAME"/), &
148 : description="Name of the wavefunction restart file, may include a path."// &
149 : " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
150 : usage="WFN_RESTART_FILE_NAME <FILENAME>", &
151 18348 : type_of_var=lchar_t)
152 9174 : CALL section_add_keyword(section, keyword)
153 9174 : CALL keyword_release(keyword)
154 :
155 : CALL keyword_create(keyword, __LOCATION__, &
156 : name="UKS", &
157 : variants=s2a("UNRESTRICTED_KOHN_SHAM", &
158 : "LSD", &
159 : "SPIN_POLARIZED"), &
160 : description="Requests a spin-polarized calculation using alpha "// &
161 : "and beta orbitals, i.e. no spin restriction is applied", &
162 : usage="LSD", &
163 : default_l_val=.FALSE., &
164 9174 : lone_keyword_l_val=.TRUE.)
165 9174 : CALL section_add_keyword(section, keyword)
166 9174 : CALL keyword_release(keyword)
167 : CALL keyword_create(keyword, __LOCATION__, &
168 : name="ROKS", &
169 : variants=(/"RESTRICTED_OPEN_KOHN_SHAM"/), &
170 : description="Requests a restricted open Kohn-Sham calculation", &
171 : usage="ROKS", &
172 : default_l_val=.FALSE., &
173 18348 : lone_keyword_l_val=.TRUE.)
174 9174 : CALL section_add_keyword(section, keyword)
175 9174 : CALL keyword_release(keyword)
176 : CALL keyword_create(keyword, __LOCATION__, &
177 : name="MULTIPLICITY", &
178 : variants=(/"MULTIP"/), &
179 : description="Two times the total spin plus one. "// &
180 : "Specify 3 for a triplet, 4 for a quartet, "// &
181 : "and so on. Default is 1 (singlet) for an "// &
182 : "even number and 2 (doublet) for an odd number "// &
183 : "of electrons.", &
184 : usage="MULTIPLICITY 3", &
185 18348 : default_i_val=0) ! this default value is just a flag to get the above
186 9174 : CALL section_add_keyword(section, keyword)
187 9174 : CALL keyword_release(keyword)
188 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
189 : description="The total charge of the system", &
190 : usage="CHARGE -1", &
191 9174 : default_i_val=0)
192 9174 : CALL section_add_keyword(section, keyword)
193 9174 : CALL keyword_release(keyword)
194 :
195 : CALL keyword_create(keyword, __LOCATION__, &
196 : name="PLUS_U_METHOD", &
197 : description="Method employed for the calculation of the DFT+U contribution", &
198 : repeats=.FALSE., &
199 : enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
200 : enum_i_vals=(/plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges/), &
201 : enum_desc=s2a("Method based on Lowdin population analysis "// &
202 : "(computationally expensive, since the diagonalization of the "// &
203 : "overlap matrix is required, but possibly more robust than Mulliken)", &
204 : "Method based on Mulliken population analysis using the net AO and "// &
205 : "overlap populations (computationally cheap method)", &
206 : "Method based on Mulliken gross orbital populations (GOP)"), &
207 : n_var=1, &
208 : default_i_val=plus_u_mulliken, &
209 9174 : usage="PLUS_U_METHOD Lowdin")
210 9174 : CALL section_add_keyword(section, keyword)
211 9174 : CALL keyword_release(keyword)
212 :
213 : CALL keyword_create(keyword, __LOCATION__, &
214 : name="RELAX_MULTIPLICITY", &
215 : variants=(/"RELAX_MULTIP"/), &
216 : description="Tolerance in Hartrees. Do not enforce the occupation "// &
217 : "of alpha and beta MOs due to the initially "// &
218 : "defined multiplicity, but rather follow the Aufbau principle. "// &
219 : "A value greater than zero activates this option. "// &
220 : "Larger tolerance values increase the probability for a spin flip. "// &
221 : "This option is only valid for unrestricted (i.e. spin polarised) "// &
222 : "Kohn-Sham (UKS) calculations.", &
223 : usage="RELAX_MULTIPLICITY 0.00001", &
224 : repeats=.FALSE., &
225 18348 : default_r_val=0.0_dp)
226 9174 : CALL section_add_keyword(section, keyword)
227 9174 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
230 : description="Read the grid size for subcell generation in the construction of "// &
231 : "neighbor lists.", usage="SUBCELLS 1.5", &
232 9174 : n_var=1, default_r_val=2.0_dp)
233 9174 : CALL section_add_keyword(section, keyword)
234 9174 : CALL keyword_release(keyword)
235 :
236 : CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
237 : description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
238 : "Options={small,medium,large,huge}", &
239 : usage="AUTO_BASIS {basis_type} {basis_size}", &
240 27522 : type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))
241 9174 : CALL section_add_keyword(section, keyword)
242 9174 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, &
245 : name="SURFACE_DIPOLE_CORRECTION", &
246 : variants=s2a("SURFACE_DIPOLE", &
247 : "SURF_DIP"), &
248 : description="For slab calculations with asymmetric geometries, activate the correction of "// &
249 : "the electrostatic potential with "// &
250 : "by compensating for the surface dipole. Implemented only for slabs with normal "// &
251 : "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
252 : usage="SURF_DIP", &
253 : default_l_val=.FALSE., &
254 : lone_keyword_l_val=.TRUE., &
255 18348 : citations=(/Bengtsson1999/))
256 9174 : CALL section_add_keyword(section, keyword)
257 9174 : CALL keyword_release(keyword)
258 :
259 : CALL keyword_create(keyword, __LOCATION__, &
260 : name="SURF_DIP_DIR", &
261 : description="Cartesian axis parallel to surface normal.", &
262 : enum_c_vals=s2a("X", "Y", "Z"), &
263 : enum_i_vals=(/1, 2, 3/), &
264 : enum_desc=s2a("Along x", "Along y", "Along z"), &
265 : n_var=1, &
266 : default_i_val=3, &
267 9174 : usage="SURF_DIP_DIR Z")
268 9174 : CALL section_add_keyword(section, keyword)
269 9174 : CALL keyword_release(keyword)
270 :
271 : CALL keyword_create(keyword, __LOCATION__, &
272 : name="SURF_DIP_POS", &
273 : description="This keyword assigns an user defined position in Angstroms "// &
274 : "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
275 : "The default value is -1.0_dp which appplies the correction at a position "// &
276 : "that has minimum electron density on the grid.", &
277 : usage="SURF_DIP_POS -1.0_dp", &
278 9174 : default_r_val=-1.0_dp)
279 9174 : CALL section_add_keyword(section, keyword)
280 9174 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, &
283 : name="SURF_DIP_SWITCH", &
284 : description="WARNING: Experimental feature under development that will help the "// &
285 : "user to switch parameters to facilitate SCF convergence. In its current form the "// &
286 : "surface dipole correction is switched off if the calculation does not converge in "// &
287 : "(0.5*MAX_SCF + 1) outer_scf steps. "// &
288 : "The default value is .FALSE.", &
289 : usage="SURF_DIP_SWITCH .TRUE.", &
290 : default_l_val=.FALSE., &
291 9174 : lone_keyword_l_val=.TRUE.)
292 9174 : CALL section_add_keyword(section, keyword)
293 9174 : CALL keyword_release(keyword)
294 :
295 : CALL keyword_create(keyword, __LOCATION__, &
296 : name="CORE_CORR_DIP", &
297 : description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
298 : "correction is switched on, presence of this keyword will adjust electron "// &
299 : "density via MO occupation to reflect the total CORE_CORRECTION. "// &
300 : "The default value is .FALSE.", &
301 : usage="CORE_CORR_DIP .TRUE.", &
302 : default_l_val=.FALSE., &
303 9174 : lone_keyword_l_val=.TRUE.)
304 9174 : CALL section_add_keyword(section, keyword)
305 9174 : CALL keyword_release(keyword)
306 :
307 : CALL keyword_create(keyword, __LOCATION__, &
308 : name="SORT_BASIS", &
309 : description="Sort basis sets according to a certain criterion. ", &
310 : enum_c_vals=s2a("DEFAULT", "EXP"), &
311 : enum_i_vals=(/basis_sort_default, basis_sort_zet/), &
312 : enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
313 : default_i_val=basis_sort_default, &
314 9174 : usage="SORT_BASIS EXP")
315 9174 : CALL section_add_keyword(section, keyword)
316 9174 : CALL keyword_release(keyword)
317 :
318 9174 : NULLIFY (subsection)
319 9174 : CALL create_scf_section(subsection)
320 9174 : CALL section_add_subsection(section, subsection)
321 9174 : CALL section_release(subsection)
322 :
323 9174 : CALL create_ls_scf_section(subsection)
324 9174 : CALL section_add_subsection(section, subsection)
325 9174 : CALL section_release(subsection)
326 :
327 9174 : CALL create_almo_scf_section(subsection)
328 9174 : CALL section_add_subsection(section, subsection)
329 9174 : CALL section_release(subsection)
330 :
331 9174 : CALL create_kg_section(subsection)
332 9174 : CALL section_add_subsection(section, subsection)
333 9174 : CALL section_release(subsection)
334 :
335 9174 : CALL create_harris_section(subsection)
336 9174 : CALL section_add_subsection(section, subsection)
337 9174 : CALL section_release(subsection)
338 :
339 9174 : CALL create_ec_section(subsection)
340 9174 : CALL section_add_subsection(section, subsection)
341 9174 : CALL section_release(subsection)
342 :
343 9174 : CALL create_exstate_section(subsection)
344 9174 : CALL section_add_subsection(section, subsection)
345 9174 : CALL section_release(subsection)
346 :
347 9174 : CALL create_admm_section(subsection)
348 9174 : CALL section_add_subsection(section, subsection)
349 9174 : CALL section_release(subsection)
350 :
351 9174 : CALL create_qs_section(subsection)
352 9174 : CALL section_add_subsection(section, subsection)
353 9174 : CALL section_release(subsection)
354 :
355 9174 : CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
356 9174 : CALL section_add_subsection(section, subsection)
357 9174 : CALL section_release(subsection)
358 :
359 9174 : CALL create_xc_section(subsection)
360 9174 : CALL section_add_subsection(section, subsection)
361 9174 : CALL section_release(subsection)
362 :
363 9174 : CALL create_relativistic_section(subsection)
364 9174 : CALL section_add_subsection(section, subsection)
365 9174 : CALL section_release(subsection)
366 :
367 9174 : CALL create_sic_section(subsection)
368 9174 : CALL section_add_subsection(section, subsection)
369 9174 : CALL section_release(subsection)
370 :
371 9174 : CALL create_low_spin_roks_section(subsection)
372 9174 : CALL section_add_subsection(section, subsection)
373 9174 : CALL section_release(subsection)
374 :
375 9174 : CALL create_efield_section(subsection)
376 9174 : CALL section_add_subsection(section, subsection)
377 9174 : CALL section_release(subsection)
378 :
379 9174 : CALL create_per_efield_section(subsection)
380 9174 : CALL section_add_subsection(section, subsection)
381 9174 : CALL section_release(subsection)
382 :
383 9174 : CALL create_ext_pot_section(subsection)
384 9174 : CALL section_add_subsection(section, subsection)
385 9174 : CALL section_release(subsection)
386 :
387 9174 : CALL create_transport_section(subsection)
388 9174 : CALL section_add_subsection(section, subsection)
389 9174 : CALL section_release(subsection)
390 :
391 : ! ZMP sections to include the external density or v_xc potential
392 9174 : CALL create_ext_den_section(subsection)
393 9174 : CALL section_add_subsection(section, subsection)
394 9174 : CALL section_release(subsection)
395 :
396 9174 : CALL create_ext_vxc_section(subsection)
397 9174 : CALL section_add_subsection(section, subsection)
398 9174 : CALL section_release(subsection)
399 :
400 9174 : CALL create_poisson_section(subsection)
401 9174 : CALL section_add_subsection(section, subsection)
402 9174 : CALL section_release(subsection)
403 :
404 9174 : CALL create_kpoints_section(subsection)
405 9174 : CALL section_add_subsection(section, subsection)
406 9174 : CALL section_release(subsection)
407 :
408 9174 : CALL create_implicit_solv_section(subsection)
409 9174 : CALL section_add_subsection(section, subsection)
410 9174 : CALL section_release(subsection)
411 :
412 9174 : CALL create_density_fitting_section(subsection)
413 9174 : CALL section_add_subsection(section, subsection)
414 9174 : CALL section_release(subsection)
415 :
416 9174 : CALL create_xas_section(subsection)
417 9174 : CALL section_add_subsection(section, subsection)
418 9174 : CALL section_release(subsection)
419 :
420 9174 : CALL create_xas_tdp_section(subsection)
421 9174 : CALL section_add_subsection(section, subsection)
422 9174 : CALL section_release(subsection)
423 :
424 9174 : CALL create_localize_section(subsection)
425 9174 : CALL section_add_subsection(section, subsection)
426 9174 : CALL section_release(subsection)
427 :
428 9174 : CALL create_rtp_section(subsection)
429 9174 : CALL section_add_subsection(section, subsection)
430 9174 : CALL section_release(subsection)
431 :
432 9174 : CALL create_print_dft_section(subsection)
433 9174 : CALL section_add_subsection(section, subsection)
434 9174 : CALL section_release(subsection)
435 :
436 9174 : CALL create_sccs_section(subsection)
437 9174 : CALL section_add_subsection(section, subsection)
438 9174 : CALL section_release(subsection)
439 :
440 9174 : CALL create_active_space_section(subsection)
441 9174 : CALL section_add_subsection(section, subsection)
442 9174 : CALL section_release(subsection)
443 :
444 9174 : CALL create_dft_smeagol_section(subsection)
445 9174 : CALL section_add_subsection(section, subsection)
446 9174 : CALL section_release(subsection)
447 :
448 9174 : END SUBROUTINE create_dft_section
449 :
450 : ! **************************************************************************************************
451 : !> \brief Implicit Solvation Model
452 : !> \param section ...
453 : !> \author tlaino
454 : ! **************************************************************************************************
455 9174 : SUBROUTINE create_implicit_solv_section(section)
456 : TYPE(section_type), POINTER :: section
457 :
458 : TYPE(keyword_type), POINTER :: keyword
459 : TYPE(section_type), POINTER :: print_key, subsection
460 :
461 9174 : NULLIFY (keyword, subsection, print_key)
462 9174 : CPASSERT(.NOT. ASSOCIATED(section))
463 : CALL section_create(section, __LOCATION__, name="SCRF", &
464 : description="Adds an implicit solvation model to the DFT calculation."// &
465 : " Know also as Self Consistent Reaction Field.", &
466 9174 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
467 :
468 : CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
469 : description="Value of the dielectric constant outside the sphere", &
470 : usage="EPS_OUT <REAL>", &
471 9174 : default_r_val=1.0_dp)
472 9174 : CALL section_add_keyword(section, keyword)
473 9174 : CALL keyword_release(keyword)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
476 : description="Maximum value of L used in the multipole expansion", &
477 : usage="LMAX <INTEGER>", &
478 9174 : default_i_val=3)
479 9174 : CALL section_add_keyword(section, keyword)
480 9174 : CALL keyword_release(keyword)
481 :
482 9174 : CALL create_sphere_section(subsection)
483 9174 : CALL section_add_subsection(section, subsection)
484 9174 : CALL section_release(subsection)
485 :
486 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
487 : description="Controls the printing basic info about the method", &
488 9174 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
489 9174 : CALL section_add_subsection(section, print_key)
490 9174 : CALL section_release(print_key)
491 :
492 9174 : END SUBROUTINE create_implicit_solv_section
493 :
494 : ! **************************************************************************************************
495 : !> \brief Create Sphere cavity
496 : !> \param section ...
497 : !> \author tlaino
498 : ! **************************************************************************************************
499 9174 : SUBROUTINE create_sphere_section(section)
500 : TYPE(section_type), POINTER :: section
501 :
502 : TYPE(keyword_type), POINTER :: keyword
503 : TYPE(section_type), POINTER :: subsection
504 :
505 9174 : NULLIFY (keyword, subsection)
506 9174 : CPASSERT(.NOT. ASSOCIATED(section))
507 : CALL section_create(section, __LOCATION__, name="SPHERE", &
508 : description="Treats the implicit solvent environment like a sphere", &
509 9174 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
510 :
511 : CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
512 : description="Value of the spherical cavity in the dielectric medium", &
513 : usage="RADIUS <REAL>", &
514 : unit_str="angstrom", &
515 9174 : type_of_var=real_t)
516 9174 : CALL section_add_keyword(section, keyword)
517 9174 : CALL keyword_release(keyword)
518 :
519 9174 : CALL create_center_section(subsection)
520 9174 : CALL section_add_subsection(section, subsection)
521 9174 : CALL section_release(subsection)
522 :
523 9174 : END SUBROUTINE create_sphere_section
524 :
525 : ! **************************************************************************************************
526 : !> \brief ...
527 : !> \param section ...
528 : !> \author tlaino
529 : ! **************************************************************************************************
530 9174 : SUBROUTINE create_center_section(section)
531 : TYPE(section_type), POINTER :: section
532 :
533 : TYPE(keyword_type), POINTER :: keyword
534 :
535 9174 : NULLIFY (keyword)
536 9174 : CPASSERT(.NOT. ASSOCIATED(section))
537 : CALL section_create(section, __LOCATION__, name="CENTER", &
538 : description="Defines the center of the sphere.", &
539 9174 : n_keywords=0, n_subsections=0, repeats=.FALSE.)
540 : CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
541 : description="Coordinates of the center of the sphere", &
542 : usage="XYZ <REAL> <REAL> <REAL>", &
543 : unit_str="angstrom", &
544 9174 : type_of_var=real_t, n_var=3)
545 9174 : CALL section_add_keyword(section, keyword)
546 9174 : CALL keyword_release(keyword)
547 :
548 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
549 : description="Defines a list of atoms to define the center of the sphere", &
550 : usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
551 9174 : type_of_var=integer_t, n_var=-1)
552 9174 : CALL section_add_keyword(section, keyword)
553 9174 : CALL keyword_release(keyword)
554 :
555 : CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
556 : description="Defines the weight used to define the center of the sphere"// &
557 : " (if ATOM_LIST is provided)", &
558 : usage="WEIGHT_TYPE (UNIT|MASS)", &
559 : enum_c_vals=(/"UNIT", "MASS"/), &
560 : enum_i_vals=(/weight_type_unit, weight_type_mass/), &
561 27522 : default_i_val=weight_type_unit)
562 9174 : CALL section_add_keyword(section, keyword)
563 9174 : CALL keyword_release(keyword)
564 :
565 : CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
566 : description="Specify if the center of the sphere should be fixed or"// &
567 : " allowed to move", &
568 : usage="FIXED <LOGICAL>", &
569 9174 : default_l_val=.TRUE.)
570 9174 : CALL section_add_keyword(section, keyword)
571 9174 : CALL keyword_release(keyword)
572 :
573 9174 : END SUBROUTINE create_center_section
574 :
575 : ! **************************************************************************************************
576 : !> \brief ...
577 : !> \param section ...
578 : ! **************************************************************************************************
579 9174 : SUBROUTINE create_admm_section(section)
580 : TYPE(section_type), POINTER :: section
581 :
582 : TYPE(keyword_type), POINTER :: keyword
583 :
584 9174 : NULLIFY (keyword)
585 9174 : CPASSERT(.NOT. ASSOCIATED(section))
586 : CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
587 : description="Parameters needed for the ADMM method.", &
588 : n_keywords=1, n_subsections=1, repeats=.FALSE., &
589 18348 : citations=(/Guidon2010/))
590 :
591 : CALL keyword_create( &
592 : keyword, __LOCATION__, &
593 : name="ADMM_TYPE", &
594 : description="Type of ADMM (sort name) as refered in literature. "// &
595 : "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
596 : enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
597 : enum_desc=s2a("No short name is used, use specific definitions (default)", &
598 : "ADMM1 method from Guidon2010", &
599 : "ADMM2 method from Guidon2010", &
600 : "ADMMS method from Merlot2014", &
601 : "ADMMP method from Merlot2014", &
602 : "ADMMQ method from Merlot2014"), &
603 : enum_i_vals=(/no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type/), &
604 : default_i_val=no_admm_type, &
605 27522 : citations=(/Guidon2010, Merlot2014/))
606 9174 : CALL section_add_keyword(section, keyword)
607 9174 : CALL keyword_release(keyword)
608 :
609 : CALL keyword_create( &
610 : keyword, __LOCATION__, &
611 : name="ADMM_PURIFICATION_METHOD", &
612 : description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
613 : enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
614 : enum_i_vals=(/do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
615 : do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
616 : do_admm_purify_mcweeny, do_admm_purify_none_dm/), &
617 : enum_desc=s2a("Do not apply any purification", &
618 : "Perform purification via general Cauchy representation", &
619 : "Perform purification via Cauchy representation in occupied subspace", &
620 : "Calculate MO derivatives via Cauchy representation by diagonalization", &
621 : "Calculate MO derivatives via Cauchy representation by inversion", &
622 : "Perform original McWeeny purification via matrix multiplications", &
623 : "Do not apply any purification, works directly with density matrix"), &
624 9174 : default_i_val=do_admm_purify_mo_diag)
625 9174 : CALL section_add_keyword(section, keyword)
626 9174 : CALL keyword_release(keyword)
627 :
628 : CALL keyword_create( &
629 : keyword, __LOCATION__, &
630 : name="METHOD", &
631 : description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
632 : enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
633 : "CHARGE_CONSTRAINED_PROJECTION"), &
634 : enum_i_vals=(/do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
635 : do_admm_charge_constrained_projection/), &
636 : enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
637 : "Construct auxiliary density from a blocked Fock matrix,"// &
638 : " but use the original matrix for purification.", &
639 : "Construct auxiliary density from a blocked Fock matrix.", &
640 : "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
641 9174 : default_i_val=do_admm_basis_projection)
642 9174 : CALL section_add_keyword(section, keyword)
643 9174 : CALL keyword_release(keyword)
644 :
645 : CALL keyword_create( &
646 : keyword, __LOCATION__, &
647 : name="EXCH_SCALING_MODEL", &
648 : description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
649 : enum_c_vals=s2a("NONE", "MERLOT"), &
650 : enum_i_vals=(/do_admm_exch_scaling_none, do_admm_exch_scaling_merlot/), &
651 : enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
652 : "Exchange scaling according to Merlot (2014)"), &
653 9174 : default_i_val=do_admm_exch_scaling_none)
654 9174 : CALL section_add_keyword(section, keyword)
655 9174 : CALL keyword_release(keyword)
656 :
657 : CALL keyword_create( &
658 : keyword, __LOCATION__, &
659 : name="EXCH_CORRECTION_FUNC", &
660 : description="Exchange functional which is used for the ADMM correction. "// &
661 : "LibXC implementations require linking with LibXC", &
662 : enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
663 : "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
664 : enum_i_vals=(/do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
665 : do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
666 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
667 : do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
668 : do_admm_aux_exch_func_sx_libxc/), &
669 : enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
670 : "Use PBEX functional for exchange correction.", &
671 : "No correction: X(D)-x(d)-> 0.", &
672 : "Use OPTX functional for exchange correction.", &
673 : "Use Becke88X functional for exchange correction.", &
674 : "Use PBEX functional (LibXC implementation) for exchange correction.", &
675 : "Use Becke88X functional (LibXC implementation) for exchange correction.", &
676 : "Use OPTX functional (LibXC implementation) for exchange correction.", &
677 : "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
678 : "Use Slater X functional (LibXC where possible) for exchange correction."), &
679 9174 : default_i_val=do_admm_aux_exch_func_default)
680 9174 : CALL section_add_keyword(section, keyword)
681 9174 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create(keyword, __LOCATION__, name="optx_a1", &
684 : description="OPTX a1 coefficient", &
685 9174 : default_r_val=1.05151_dp)
686 9174 : CALL section_add_keyword(section, keyword)
687 9174 : CALL keyword_release(keyword)
688 : CALL keyword_create(keyword, __LOCATION__, name="optx_a2", &
689 : description="OPTX a2 coefficient", &
690 9174 : default_r_val=1.43169_dp)
691 9174 : CALL section_add_keyword(section, keyword)
692 9174 : CALL keyword_release(keyword)
693 : CALL keyword_create(keyword, __LOCATION__, name="optx_gamma", &
694 : description="OPTX gamma coefficient", &
695 9174 : default_r_val=0.006_dp)
696 9174 : CALL section_add_keyword(section, keyword)
697 9174 : CALL keyword_release(keyword)
698 :
699 : CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", &
700 : description="Specifies a list of atoms.", &
701 : usage="BLOCK_LIST {integer} {integer} .. {integer}", &
702 9174 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
703 9174 : CALL section_add_keyword(section, keyword)
704 9174 : CALL keyword_release(keyword)
705 :
706 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
707 : description="Define accuracy of DBCSR operations", &
708 9174 : usage="EPS_FILTER", default_r_val=0.0_dp)
709 9174 : CALL section_add_keyword(section, keyword)
710 9174 : CALL keyword_release(keyword)
711 :
712 9174 : END SUBROUTINE create_admm_section
713 :
714 : ! **************************************************************************************************
715 : !> \brief ...
716 : !> \param section ...
717 : ! **************************************************************************************************
718 9174 : SUBROUTINE create_density_fitting_section(section)
719 : TYPE(section_type), POINTER :: section
720 :
721 : TYPE(keyword_type), POINTER :: keyword
722 : TYPE(section_type), POINTER :: print_key
723 :
724 9174 : NULLIFY (keyword, print_key)
725 9174 : CPASSERT(.NOT. ASSOCIATED(section))
726 : CALL section_create(section, __LOCATION__, name="DENSITY_FITTING", &
727 : description="Setup parameters for density fitting (Bloechl charges or density derived "// &
728 : "atomic point charges (DDAPC) charges)", &
729 : n_keywords=7, n_subsections=0, repeats=.FALSE., &
730 18348 : citations=(/Blochl1995/))
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", &
733 : description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
734 : usage="NUM_GAUSS {integer}", &
735 9174 : n_var=1, type_of_var=integer_t, default_i_val=3)
736 9174 : CALL section_add_keyword(section, keyword)
737 9174 : CALL keyword_release(keyword)
738 :
739 : CALL keyword_create(keyword, __LOCATION__, name="PFACTOR", &
740 : description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
741 : usage="PFACTOR {real}", &
742 9174 : n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
743 9174 : CALL section_add_keyword(section, keyword)
744 9174 : CALL keyword_release(keyword)
745 :
746 : CALL keyword_create(keyword, __LOCATION__, name="MIN_RADIUS", &
747 : description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
748 : " obtained with the progression factor.", &
749 : usage="MIN_RADIUS {real}", &
750 9174 : unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
751 9174 : CALL section_add_keyword(section, keyword)
752 9174 : CALL keyword_release(keyword)
753 :
754 : CALL keyword_create(keyword, __LOCATION__, name="RADII", &
755 : description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
756 : " of this keyword disables all other keywords of this section.", &
757 : usage="RADII {real} {real} .. {real}", &
758 9174 : unit_str="angstrom", n_var=-1, type_of_var=real_t)
759 9174 : CALL section_add_keyword(section, keyword)
760 9174 : CALL keyword_release(keyword)
761 :
762 : CALL keyword_create(keyword, __LOCATION__, name="GCUT", &
763 : description="Cutoff for charge fit in G-space.", &
764 : usage="GCUT {real}", &
765 9174 : n_var=1, type_of_var=real_t, default_r_val=SQRT(6.0_dp))
766 9174 : CALL section_add_keyword(section, keyword)
767 9174 : CALL keyword_release(keyword)
768 :
769 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
770 : description="Controls the printing of basic information during the run", &
771 9174 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
772 :
773 : CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", &
774 : description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
775 : usage="CONDITION_NUMBER <LOGICAL>", &
776 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
777 9174 : CALL section_add_keyword(print_key, keyword)
778 9174 : CALL keyword_release(keyword)
779 :
780 9174 : CALL section_add_subsection(section, print_key)
781 9174 : CALL section_release(print_key)
782 :
783 9174 : END SUBROUTINE create_density_fitting_section
784 :
785 : ! **************************************************************************************************
786 : !> \brief creates the input section for the relativistic part
787 : !> \param section the section to create
788 : !> \author jens
789 : ! **************************************************************************************************
790 9174 : SUBROUTINE create_relativistic_section(section)
791 : TYPE(section_type), POINTER :: section
792 :
793 : TYPE(keyword_type), POINTER :: keyword
794 :
795 9174 : CPASSERT(.NOT. ASSOCIATED(section))
796 : CALL section_create(section, __LOCATION__, name="relativistic", &
797 : description="parameters needed and setup for relativistic calculations", &
798 9174 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
799 :
800 9174 : NULLIFY (keyword)
801 :
802 : CALL keyword_create(keyword, __LOCATION__, name="method", &
803 : description="type of relativistic correction used", &
804 : usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
805 : enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
806 : enum_i_vals=(/rel_none, rel_dkh, rel_zora/), &
807 : enum_desc=s2a("Use no relativistic correction", &
808 : "Use Douglas-Kroll-Hess method", &
809 9174 : "Use ZORA method"))
810 9174 : CALL section_add_keyword(section, keyword)
811 9174 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="DKH_order", &
814 : description="The order of the DKH transformation ", &
815 9174 : usage="DKH_order 2", default_i_val=2)
816 9174 : CALL section_add_keyword(section, keyword)
817 9174 : CALL keyword_release(keyword)
818 :
819 : CALL keyword_create(keyword, __LOCATION__, name="ZORA_type", &
820 : description="Type of ZORA method to be used", &
821 : usage="ZORA_type scMP", default_i_val=rel_zora_full, &
822 : enum_c_vals=s2a("FULL", "MP", "scMP"), &
823 : enum_desc=s2a("Full ZORA method (not implemented)", &
824 : "ZORA with atomic model potential", &
825 : "Scaled ZORA with atomic model potential"), &
826 9174 : enum_i_vals=(/rel_zora_full, rel_zora_mp, rel_sczora_mp/))
827 9174 : CALL section_add_keyword(section, keyword)
828 9174 : CALL keyword_release(keyword)
829 :
830 : CALL keyword_create(keyword, __LOCATION__, name="transformation", &
831 : description="Type of DKH transformation", &
832 : usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
833 : enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
834 : enum_i_vals=(/rel_trans_full, rel_trans_molecule, rel_trans_atom/), &
835 : enum_desc=s2a("Use full matrix transformation", &
836 : "Use transformation blocked by molecule", &
837 9174 : "Use atomic blocks"))
838 9174 : CALL section_add_keyword(section, keyword)
839 9174 : CALL keyword_release(keyword)
840 :
841 : CALL keyword_create(keyword, __LOCATION__, name="z_cutoff", &
842 : description="The minimal atomic number considered for atom transformation", &
843 9174 : usage="z_cutoff 50", default_i_val=1)
844 9174 : CALL section_add_keyword(section, keyword)
845 9174 : CALL keyword_release(keyword)
846 :
847 : CALL keyword_create(keyword, __LOCATION__, name="potential", &
848 : description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
849 : usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
850 : enum_c_vals=s2a("FULL", "ERFC"), &
851 9174 : enum_i_vals=(/rel_pot_full, rel_pot_erfc/))
852 9174 : CALL section_add_keyword(section, keyword)
853 9174 : CALL keyword_release(keyword)
854 :
855 9174 : END SUBROUTINE create_relativistic_section
856 :
857 : ! **************************************************************************************************
858 : !> \brief creates the KG section
859 : !> \param section ...
860 : !> \author Martin Haeufel [2012.07]
861 : ! **************************************************************************************************
862 9174 : SUBROUTINE create_kg_section(section)
863 : TYPE(section_type), POINTER :: section
864 :
865 : TYPE(keyword_type), POINTER :: keyword
866 : TYPE(section_type), POINTER :: print_key, subsection
867 :
868 9174 : CPASSERT(.NOT. ASSOCIATED(section))
869 : CALL section_create(section, __LOCATION__, name="KG_METHOD", &
870 : description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
871 : " into molecular subunits", &
872 : n_keywords=0, n_subsections=1, repeats=.FALSE., &
873 36696 : citations=(/Iannuzzi2006, Brelaz1979, Andermatt2016/))
874 :
875 9174 : NULLIFY (keyword, subsection, print_key)
876 :
877 : ! add a XC section
878 9174 : CALL create_xc_section(subsection)
879 9174 : CALL section_add_subsection(section, subsection)
880 9174 : CALL section_release(subsection)
881 :
882 : ! add LRI section
883 9174 : CALL create_lrigpw_section(subsection)
884 9174 : CALL section_add_subsection(section, subsection)
885 9174 : CALL section_release(subsection)
886 :
887 : CALL keyword_create(keyword, __LOCATION__, name="COLORING_METHOD", &
888 : description="Which algorithm to use for coloring.", &
889 : usage="COLORING_METHOD GREEDY", &
890 : default_i_val=kg_color_dsatur, &
891 : enum_c_vals=s2a("DSATUR", "GREEDY"), &
892 : enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
893 : "Greedy, fast coloring, less accurate"), &
894 9174 : enum_i_vals=(/kg_color_dsatur, kg_color_greedy/))
895 9174 : CALL section_add_keyword(section, keyword)
896 9174 : CALL keyword_release(keyword)
897 :
898 : CALL keyword_create(keyword, __LOCATION__, name="TNADD_METHOD", &
899 : description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
900 : usage="TNADD_METHOD ATOMIC", &
901 : default_i_val=kg_tnadd_embed, &
902 : enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
903 : enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
904 : "Use full embedding potential with RI density fitting", &
905 : "Use sum of atomic model potentials", &
906 : "Do not use kinetic energy embedding"), &
907 9174 : enum_i_vals=(/kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none/))
908 9174 : CALL section_add_keyword(section, keyword)
909 9174 : CALL keyword_release(keyword)
910 :
911 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_GRID", &
912 : description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
913 : usage="INTEGRATION_GRID MEDIUM", &
914 9174 : default_c_val="MEDIUM")
915 9174 : CALL section_add_keyword(section, keyword)
916 9174 : CALL keyword_release(keyword)
917 :
918 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
919 : description="Print section", &
920 9174 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
921 :
922 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
923 : description="Controls the printing of the neighbor lists.", &
924 9174 : print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
925 :
926 : CALL keyword_create(keyword, __LOCATION__, &
927 : name="SAB_ORB_FULL", &
928 : description="Activates the printing of the full orbital "// &
929 : "orbital neighbor lists.", &
930 : default_l_val=.FALSE., &
931 9174 : lone_keyword_l_val=.TRUE.)
932 9174 : CALL section_add_keyword(print_key, keyword)
933 9174 : CALL keyword_release(keyword)
934 :
935 : CALL keyword_create(keyword, __LOCATION__, &
936 : name="SAB_ORB_MOLECULAR", &
937 : description="Activates the printing of the orbital "// &
938 : "orbital neighbor lists for molecular subsets.", &
939 : default_l_val=.FALSE., &
940 9174 : lone_keyword_l_val=.TRUE.)
941 9174 : CALL section_add_keyword(print_key, keyword)
942 9174 : CALL keyword_release(keyword)
943 :
944 : CALL keyword_create(keyword, __LOCATION__, &
945 : name="SAC_KIN", &
946 : description="Activates the printing of the orbital "// &
947 : "atomic potential neighbor list.", &
948 : default_l_val=.FALSE., &
949 9174 : lone_keyword_l_val=.TRUE.)
950 9174 : CALL section_add_keyword(print_key, keyword)
951 9174 : CALL keyword_release(keyword)
952 :
953 9174 : CALL section_add_subsection(subsection, print_key)
954 9174 : CALL section_release(print_key)
955 :
956 9174 : CALL section_add_subsection(section, subsection)
957 9174 : CALL section_release(subsection)
958 :
959 9174 : END SUBROUTINE create_kg_section
960 :
961 : ! **************************************************************************************************
962 : !> \brief Create the BSSE section for counterpoise correction
963 : !> \param section the section to create
964 : !> \author teo
965 : ! **************************************************************************************************
966 9158 : SUBROUTINE create_bsse_section(section)
967 : TYPE(section_type), POINTER :: section
968 :
969 : TYPE(keyword_type), POINTER :: keyword
970 : TYPE(section_type), POINTER :: subsection
971 :
972 9158 : CPASSERT(.NOT. ASSOCIATED(section))
973 : CALL section_create(section, __LOCATION__, name="BSSE", &
974 : description="This section is used to set up the BSSE calculation. "// &
975 : "It also requires that for each atomic kind X a kind X_ghost is present, "// &
976 : "with the GHOST keyword specified, in addition to the other required fields.", &
977 9158 : n_keywords=3, n_subsections=1, repeats=.FALSE.)
978 :
979 9158 : NULLIFY (keyword, subsection)
980 : ! FRAGMENT SECTION
981 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT", &
982 : description="Specify the atom number belonging to this fragment.", &
983 9158 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
984 :
985 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
986 : description="Specifies a list of atoms.", &
987 : usage="LIST {integer} {integer} .. {integer}", &
988 9158 : repeats=.TRUE., n_var=-1, type_of_var=integer_t)
989 9158 : CALL section_add_keyword(subsection, keyword)
990 9158 : CALL keyword_release(keyword)
991 :
992 9158 : CALL section_add_subsection(section, subsection)
993 9158 : CALL section_release(subsection)
994 :
995 : ! CONFIGURATION SECTION
996 : CALL section_create(subsection, __LOCATION__, name="CONFIGURATION", &
997 : description="Specify additional parameters for the combinatorial configurations. "// &
998 : "Use this section to manually specify charge and multiplicity of the fragments "// &
999 : "and their combinations.", &
1000 9158 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1001 :
1002 : CALL keyword_create(keyword, __LOCATION__, name="GLB_CONF", &
1003 : description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1004 : "1 specifies the respective fragment as used, 0 as unused.", &
1005 : usage="GLB_CONF {integer} {integer} .. {integer}", &
1006 9158 : n_var=-1, type_of_var=integer_t)
1007 9158 : CALL section_add_keyword(subsection, keyword)
1008 9158 : CALL keyword_release(keyword)
1009 :
1010 : CALL keyword_create(keyword, __LOCATION__, name="SUB_CONF", &
1011 : description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1012 : "1 specifies the respective fragment as real, 0 as ghost.", &
1013 : usage="SUB_CONF {integer} {integer} .. {integer}", &
1014 9158 : n_var=-1, type_of_var=integer_t)
1015 9158 : CALL section_add_keyword(subsection, keyword)
1016 9158 : CALL keyword_release(keyword)
1017 :
1018 : CALL keyword_create(keyword, __LOCATION__, &
1019 : name="MULTIPLICITY", &
1020 : variants=(/"MULTIP"/), &
1021 : description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1022 : "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1023 : "even number and 2 (doublet) for an odd number of electrons.", &
1024 : usage="MULTIPLICITY 3", &
1025 18316 : default_i_val=0) ! this default value is just a flag to get the above
1026 9158 : CALL section_add_keyword(subsection, keyword)
1027 9158 : CALL keyword_release(keyword)
1028 :
1029 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
1030 : description="The total charge for each fragment.", &
1031 : usage="CHARGE -1", &
1032 9158 : default_i_val=0)
1033 9158 : CALL section_add_keyword(subsection, keyword)
1034 9158 : CALL keyword_release(keyword)
1035 9158 : CALL section_add_subsection(section, subsection)
1036 9158 : CALL section_release(subsection)
1037 :
1038 : CALL section_create(subsection, __LOCATION__, name="FRAGMENT_ENERGIES", &
1039 : description="This section contains the energies of the fragments already"// &
1040 : " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1041 9158 : n_keywords=2, n_subsections=0, repeats=.TRUE.)
1042 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
1043 : description="The energy computed for each fragment", repeats=.TRUE., &
1044 9158 : usage="{REAL}", type_of_var=real_t)
1045 9158 : CALL section_add_keyword(subsection, keyword)
1046 9158 : CALL keyword_release(keyword)
1047 9158 : CALL section_add_subsection(section, subsection)
1048 9158 : CALL section_release(subsection)
1049 :
1050 9158 : CALL create_print_bsse_section(subsection)
1051 9158 : CALL section_add_subsection(section, subsection)
1052 9158 : CALL section_release(subsection)
1053 :
1054 9158 : END SUBROUTINE create_bsse_section
1055 :
1056 : ! **************************************************************************************************
1057 : !> \brief Create the print bsse section
1058 : !> \param section the section to create
1059 : !> \author teo
1060 : ! **************************************************************************************************
1061 9158 : SUBROUTINE create_print_bsse_section(section)
1062 : TYPE(section_type), POINTER :: section
1063 :
1064 : TYPE(section_type), POINTER :: print_key
1065 :
1066 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1067 : CALL section_create(section, __LOCATION__, name="print", &
1068 : description="Section of possible print options in BSSE code.", &
1069 9158 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1070 :
1071 9158 : NULLIFY (print_key)
1072 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1073 : description="Controls the printing of information regarding the run.", &
1074 9158 : print_level=low_print_level, filename="__STD_OUT__")
1075 9158 : CALL section_add_subsection(section, print_key)
1076 9158 : CALL section_release(print_key)
1077 :
1078 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1079 : description="Controls the dumping of the restart file during BSSE runs. "// &
1080 : "By default the restart is updated after each configuration calculation is "// &
1081 : "completed.", &
1082 : print_level=silent_print_level, common_iter_levels=0, &
1083 9158 : add_last=add_last_numeric, filename="")
1084 9158 : CALL section_add_subsection(section, print_key)
1085 9158 : CALL section_release(print_key)
1086 :
1087 9158 : END SUBROUTINE create_print_bsse_section
1088 :
1089 : ! **************************************************************************************************
1090 : !> \brief input section for optional parameters for RIGPW
1091 : !> \param section the section to create
1092 : !> \author JGH [06.2017]
1093 : ! **************************************************************************************************
1094 0 : SUBROUTINE create_rigpw_section(section)
1095 : TYPE(section_type), POINTER :: section
1096 :
1097 0 : CPASSERT(.NOT. ASSOCIATED(section))
1098 : CALL section_create(section, __LOCATION__, name="RIGPW", &
1099 : description="This section specifies optional parameters for RIGPW.", &
1100 0 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1101 :
1102 : ! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1103 : ! description="Specifies whether to calculate the inverse or the "// &
1104 : ! "pseudoinverse of the overlap matrix of the auxiliary "// &
1105 : ! "basis set. Calculating the pseudoinverse is necessary "// &
1106 : ! "for very large auxiliary basis sets, but more expensive. "// &
1107 : ! "Using the pseudoinverse, consistent forces are not "// &
1108 : ! "guaranteed yet.", &
1109 : ! usage="RI_OVERLAP_MATRIX INVERSE", &
1110 : ! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1111 : ! "AUTOSELECT"), &
1112 : ! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1113 : ! "Calculate the pseuodinverse of the overlap matrix "// &
1114 : ! "using singular value decomposition.", &
1115 : ! "Calculate the pseudoinverse of the overlap matrix "// &
1116 : ! "by prior diagonalization.", &
1117 : ! "Choose automatically for each pair whether to "// &
1118 : ! "calculate the inverse or pseudoinverse based on the "// &
1119 : ! "condition number of the overlap matrix for each pair. "// &
1120 : ! "Calculating the pseudoinverse is much more expensive."), &
1121 : ! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1122 : ! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1123 : ! default_i_val=do_lri_inv)
1124 : ! CALL section_add_keyword(section, keyword)
1125 : ! CALL keyword_release(keyword)
1126 :
1127 0 : END SUBROUTINE create_rigpw_section
1128 :
1129 : ! **************************************************************************************************
1130 : !> \brief creates the multigrid
1131 : !> \param section input section to create
1132 : !> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1133 : !> should be created
1134 : !> \author fawzi
1135 : ! **************************************************************************************************
1136 18332 : SUBROUTINE create_mgrid_section(section, create_subsections)
1137 : TYPE(section_type), POINTER :: section
1138 : LOGICAL, INTENT(in) :: create_subsections
1139 :
1140 : TYPE(keyword_type), POINTER :: keyword
1141 : TYPE(section_type), POINTER :: subsection
1142 :
1143 18332 : CPASSERT(.NOT. ASSOCIATED(section))
1144 : CALL section_create(section, __LOCATION__, name="mgrid", &
1145 : description="multigrid information", &
1146 18332 : n_keywords=5, n_subsections=1, repeats=.FALSE.)
1147 18332 : NULLIFY (keyword)
1148 : CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", &
1149 : description="The number of multigrids to use", &
1150 18332 : usage="ngrids 1", default_i_val=4)
1151 18332 : CALL section_add_keyword(section, keyword)
1152 18332 : CALL keyword_release(keyword)
1153 :
1154 : CALL keyword_create(keyword, __LOCATION__, name="cutoff", &
1155 : description="The cutoff of the finest grid level. Default value for "// &
1156 : "SE or DFTB calculation is 1.0 [Ry].", &
1157 : usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
1158 18332 : unit_str="Ry"), n_var=1, unit_str="Ry")
1159 18332 : CALL section_add_keyword(section, keyword)
1160 18332 : CALL keyword_release(keyword)
1161 :
1162 : CALL keyword_create(keyword, __LOCATION__, name="progression_factor", &
1163 : description="Factor used to find the cutoff of the multigrids that"// &
1164 : " where not given explicitly", &
1165 18332 : usage="progression_factor <integer>", default_r_val=3._dp)
1166 18332 : CALL section_add_keyword(section, keyword)
1167 18332 : CALL keyword_release(keyword)
1168 :
1169 : CALL keyword_create(keyword, __LOCATION__, name="commensurate", &
1170 : description="If the grids should be commensurate. If true overrides "// &
1171 : "the progression factor and the cutoffs of the sub grids", &
1172 : usage="commensurate", default_l_val=.FALSE., &
1173 18332 : lone_keyword_l_val=.TRUE.)
1174 18332 : CALL section_add_keyword(section, keyword)
1175 18332 : CALL keyword_release(keyword)
1176 :
1177 : CALL keyword_create(keyword, __LOCATION__, name="realspace", &
1178 : description="If both rho and rho_gspace are needed ", &
1179 : usage="realspace", default_l_val=.FALSE., &
1180 18332 : lone_keyword_l_val=.TRUE.)
1181 18332 : CALL section_add_keyword(section, keyword)
1182 18332 : CALL keyword_release(keyword)
1183 :
1184 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
1185 : variants=(/"RELATIVE_CUTOFF"/), &
1186 : description="Determines the grid at which a Gaussian is mapped,"// &
1187 : " giving the cutoff used for a gaussian with alpha=1."// &
1188 : " A value 50+-10Ry might be required for highly accurate results,"// &
1189 : " Or for simulations with a variable cell."// &
1190 : " Versions prior to 2.3 used a default of 30Ry.", &
1191 : usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1192 36664 : unit_str="Ry")
1193 18332 : CALL section_add_keyword(section, keyword)
1194 18332 : CALL keyword_release(keyword)
1195 :
1196 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_SET", &
1197 : description="Activate a manual setting of the multigrids", &
1198 18332 : usage="MULTIGRID_SET", default_l_val=.FALSE.)
1199 18332 : CALL section_add_keyword(section, keyword)
1200 18332 : CALL keyword_release(keyword)
1201 :
1202 : CALL keyword_create(keyword, __LOCATION__, &
1203 : name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1204 : description="Skips load balancing on distributed multigrids. "// &
1205 : "Memory usage is O(p) so may be used "// &
1206 : "for all but the very largest runs.", &
1207 : usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1208 : default_l_val=.FALSE., &
1209 18332 : lone_keyword_l_val=.TRUE.)
1210 : ! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1211 : ! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1212 : ! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1213 : ! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1214 :
1215 18332 : CALL section_add_keyword(section, keyword)
1216 18332 : CALL keyword_release(keyword)
1217 :
1218 : CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", &
1219 : variants=(/"CUTOFF_LIST"/), &
1220 : description="List of cutoff values to set up multigrids manually", &
1221 : usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1222 : n_var=-1, &
1223 : type_of_var=real_t, &
1224 36664 : unit_str="Ry")
1225 18332 : CALL section_add_keyword(section, keyword)
1226 18332 : CALL keyword_release(keyword)
1227 :
1228 18332 : IF (create_subsections) THEN
1229 9174 : NULLIFY (subsection)
1230 9174 : CALL create_rsgrid_section(subsection)
1231 9174 : CALL section_add_subsection(section, subsection)
1232 9174 : CALL section_release(subsection)
1233 :
1234 9174 : NULLIFY (subsection)
1235 9174 : CALL create_interp_section(subsection)
1236 9174 : CALL section_add_subsection(section, subsection)
1237 9174 : CALL section_release(subsection)
1238 : END IF
1239 18332 : END SUBROUTINE create_mgrid_section
1240 :
1241 : ! **************************************************************************************************
1242 : !> \brief creates the interpolation section
1243 : !> \param section ...
1244 : !> \author tlaino
1245 : ! **************************************************************************************************
1246 73280 : SUBROUTINE create_interp_section(section)
1247 : TYPE(section_type), POINTER :: section
1248 :
1249 : TYPE(keyword_type), POINTER :: keyword
1250 : TYPE(section_type), POINTER :: print_key
1251 :
1252 73280 : CPASSERT(.NOT. ASSOCIATED(section))
1253 : CALL section_create(section, __LOCATION__, name="interpolator", &
1254 : description="kind of interpolation used between the multigrids", &
1255 73280 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
1256 :
1257 73280 : NULLIFY (keyword, print_key)
1258 :
1259 : CALL keyword_create(keyword, __LOCATION__, name="kind", &
1260 : description="the interpolator to use", &
1261 : usage="kind spline3", &
1262 : default_i_val=pw_interp, &
1263 : enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1264 : enum_i_vals=(/pw_interp, &
1265 73280 : spline3_nopbc_interp, spline3_pbc_interp/))
1266 73280 : CALL section_add_keyword(section, keyword)
1267 73280 : CALL keyword_release(keyword)
1268 :
1269 : CALL keyword_create(keyword, __LOCATION__, name="safe_computation", &
1270 : description="if a non unrolled calculation is to be performed in parallel", &
1271 : usage="safe_computation OFF", &
1272 : default_l_val=.FALSE., &
1273 73280 : lone_keyword_l_val=.TRUE.)
1274 73280 : CALL section_add_keyword(section, keyword)
1275 73280 : CALL keyword_release(keyword)
1276 :
1277 : CALL keyword_create(keyword, __LOCATION__, name="aint_precond", &
1278 : description="the approximate inverse to use to get the starting point"// &
1279 : " for the linear solver of the spline3 methods", &
1280 : usage="aint_precond copy", &
1281 : default_i_val=precond_spl3_aint, &
1282 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1283 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1284 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1285 73280 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1286 73280 : CALL section_add_keyword(section, keyword)
1287 73280 : CALL keyword_release(keyword)
1288 :
1289 : CALL keyword_create(keyword, __LOCATION__, name="precond", &
1290 : description="The preconditioner used"// &
1291 : " for the linear solver of the spline3 methods", &
1292 : usage="PRECOND copy", &
1293 : default_i_val=precond_spl3_3, &
1294 : enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1295 : "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1296 : enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1297 73280 : precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1298 73280 : CALL section_add_keyword(section, keyword)
1299 73280 : CALL keyword_release(keyword)
1300 :
1301 : CALL keyword_create(keyword, __LOCATION__, name="eps_x", &
1302 : description="accuracy on the solution for spline3 the interpolators", &
1303 73280 : usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1304 73280 : CALL section_add_keyword(section, keyword)
1305 73280 : CALL keyword_release(keyword)
1306 :
1307 : CALL keyword_create(keyword, __LOCATION__, name="eps_r", &
1308 : description="accuracy on the residual for spline3 the interpolators", &
1309 73280 : usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1310 73280 : CALL section_add_keyword(section, keyword)
1311 73280 : CALL keyword_release(keyword)
1312 :
1313 : CALL keyword_create(keyword, __LOCATION__, name="max_iter", &
1314 : variants=(/'maxiter'/), &
1315 : description="the maximum number of iterations", &
1316 146560 : usage="max_iter 200", default_i_val=100)
1317 73280 : CALL section_add_keyword(section, keyword)
1318 73280 : CALL keyword_release(keyword)
1319 :
1320 73280 : NULLIFY (print_key)
1321 : CALL cp_print_key_section_create(print_key, __LOCATION__, "conv_info", &
1322 : description="if convergence information about the linear solver"// &
1323 : " of the spline methods should be printed", &
1324 : print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1325 : each_iter_values=(/10/), filename="__STD_OUT__", &
1326 73280 : add_last=add_last_numeric)
1327 73280 : CALL section_add_subsection(section, print_key)
1328 73280 : CALL section_release(print_key)
1329 :
1330 73280 : END SUBROUTINE create_interp_section
1331 :
1332 : ! **************************************************************************************************
1333 : !> \brief creates the sic (self interaction correction) section
1334 : !> \param section ...
1335 : !> \author fawzi
1336 : ! **************************************************************************************************
1337 9174 : SUBROUTINE create_sic_section(section)
1338 : TYPE(section_type), POINTER :: section
1339 :
1340 : TYPE(keyword_type), POINTER :: keyword
1341 :
1342 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1343 : CALL section_create(section, __LOCATION__, name="sic", &
1344 : description="parameters for the self interaction correction", &
1345 : n_keywords=6, n_subsections=0, repeats=.FALSE., &
1346 36696 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
1347 :
1348 9174 : NULLIFY (keyword)
1349 :
1350 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", &
1351 : description="Scaling of the coulomb term in sic [experimental]", &
1352 : usage="SIC_SCALING_A 0.5", &
1353 : citations=(/VandeVondele2005b/), &
1354 18348 : default_r_val=1.0_dp)
1355 9174 : CALL section_add_keyword(section, keyword)
1356 9174 : CALL keyword_release(keyword)
1357 :
1358 : CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", &
1359 : description="Scaling of the xc term in sic [experimental]", &
1360 : usage="SIC_SCALING_B 0.5", &
1361 : citations=(/VandeVondele2005b/), &
1362 18348 : default_r_val=1.0_dp)
1363 9174 : CALL section_add_keyword(section, keyword)
1364 9174 : CALL keyword_release(keyword)
1365 :
1366 : CALL keyword_create(keyword, __LOCATION__, name="SIC_METHOD", &
1367 : description="Method used to remove the self interaction", &
1368 : usage="SIC_METHOD MAURI_US", &
1369 : default_i_val=sic_none, &
1370 : enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1371 : enum_i_vals=(/sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo/), &
1372 : enum_desc=s2a("Do not apply a sic correction", &
1373 : "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1374 : " on the spin density / doublet unpaired orbital", &
1375 : "Employ a (scaled) Perdew-Zunger expression"// &
1376 : " on the spin density / doublet unpaired orbital", &
1377 : "The average density correction", &
1378 : "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1379 36696 : citations=(/VandeVondele2005b, Perdew1981, Avezac2005/))
1380 9174 : CALL section_add_keyword(section, keyword)
1381 9174 : CALL keyword_release(keyword)
1382 :
1383 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SET", &
1384 : description="Type of orbitals treated with the SIC", &
1385 : usage="ORBITAL_SET ALL", &
1386 : default_i_val=sic_list_unpaired, &
1387 : enum_c_vals=s2a("UNPAIRED", "ALL"), &
1388 : enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1389 : "correction for all orbitals, requires a LSD or ROKS calculation"), &
1390 9174 : enum_i_vals=(/sic_list_unpaired, sic_list_all/))
1391 9174 : CALL section_add_keyword(section, keyword)
1392 9174 : CALL keyword_release(keyword)
1393 :
1394 9174 : END SUBROUTINE create_sic_section
1395 :
1396 : ! **************************************************************************************************
1397 : !> \brief creates the low spin roks section
1398 : !> \param section ...
1399 : !> \author Joost VandeVondele
1400 : ! **************************************************************************************************
1401 9174 : SUBROUTINE create_low_spin_roks_section(section)
1402 : TYPE(section_type), POINTER :: section
1403 :
1404 : TYPE(keyword_type), POINTER :: keyword
1405 :
1406 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1407 : CALL section_create(section, __LOCATION__, name="LOW_SPIN_ROKS", &
1408 : description="Specify the details of the low spin ROKS method. "// &
1409 : "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1410 : " with a energy scaling factor, and a prescription of the spin state.", &
1411 9174 : n_keywords=6, n_subsections=0, repeats=.FALSE.)
1412 :
1413 9174 : NULLIFY (keyword)
1414 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_SCALING", &
1415 : description="The scaling factors for each term added to the total energy. "// &
1416 : "This list should contain one number for each term added to the total energy.", &
1417 : usage="ENERGY_SCALING 1.0 -1.0 ", &
1418 9174 : n_var=-1, type_of_var=real_t, repeats=.FALSE.)
1419 9174 : CALL section_add_keyword(section, keyword)
1420 9174 : CALL keyword_release(keyword)
1421 : CALL keyword_create( &
1422 : keyword, __LOCATION__, name="SPIN_CONFIGURATION", &
1423 : description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1424 : "This keyword should be repeated, each repetition corresponding to an additional term.", &
1425 : usage="SPIN_CONFIGURATION 1 2", &
1426 9174 : n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
1427 9174 : CALL section_add_keyword(section, keyword)
1428 9174 : CALL keyword_release(keyword)
1429 :
1430 9174 : END SUBROUTINE create_low_spin_roks_section
1431 :
1432 : ! **************************************************************************************************
1433 : !> \brief ...
1434 : !> \param section ...
1435 : ! **************************************************************************************************
1436 9174 : SUBROUTINE create_rtp_section(section)
1437 : TYPE(section_type), POINTER :: section
1438 :
1439 : TYPE(keyword_type), POINTER :: keyword
1440 : TYPE(section_type), POINTER :: print_key, print_section, subsection
1441 :
1442 9174 : NULLIFY (keyword)
1443 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1444 : CALL section_create(section, __LOCATION__, name="REAL_TIME_PROPAGATION", &
1445 : description="Parameters needed to set up the real time propagation"// &
1446 : " for the electron dynamics. This currently works only in the NVE ensemble.", &
1447 : n_keywords=4, n_subsections=4, repeats=.FALSE., &
1448 27522 : citations=(/Kunert2003, Andermatt2016/))
1449 :
1450 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1451 : description="Maximal number of iterations for the self consistent propagator loop.", &
1452 : usage="MAX_ITER 10", &
1453 9174 : default_i_val=10)
1454 9174 : CALL section_add_keyword(section, keyword)
1455 9174 : CALL keyword_release(keyword)
1456 :
1457 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1458 : description="Convergence criterion for the self consistent propagator loop.", &
1459 : usage="EPS_ITER 1.0E-5", &
1460 9174 : default_r_val=1.0E-7_dp)
1461 9174 : CALL section_add_keyword(section, keyword)
1462 9174 : CALL keyword_release(keyword)
1463 :
1464 : CALL keyword_create(keyword, __LOCATION__, name="ASPC_ORDER", &
1465 : description="Speciefies how many steps will be used for extrapolation. "// &
1466 : "One will be always used which is means X(t+dt)=X(t)", &
1467 : usage="ASPC_ORDER 3", &
1468 9174 : default_i_val=3)
1469 9174 : CALL section_add_keyword(section, keyword)
1470 9174 : CALL keyword_release(keyword)
1471 :
1472 : CALL keyword_create(keyword, __LOCATION__, name="MAT_EXP", &
1473 : description="Which method should be used to calculate the exponential"// &
1474 : " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1475 : "and ARNOLDI otherwise.", &
1476 : usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1477 : enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1478 : enum_i_vals=(/do_taylor, do_pade, do_arnoldi, do_bch, do_exact/), &
1479 : enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1480 : " with a taylor expansion of the exponential.", &
1481 : "uses scaling and squaring together with the pade approximation", &
1482 : "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1483 : "combination with Crank Nicholson or density propagation", &
1484 : "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1485 : " only works for density propagation", &
1486 : "Uses diagonalisation of the exponent matrices to determine the "// &
1487 9174 : "matrix exponential exactly. Only implemented for GWBSE."))
1488 9174 : CALL section_add_keyword(section, keyword)
1489 9174 : CALL keyword_release(keyword)
1490 :
1491 : CALL keyword_create(keyword, __LOCATION__, name="DENSITY_PROPAGATION", &
1492 : description="The density matrix is propagated instead of the molecular orbitals. "// &
1493 : "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1494 : "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1495 : usage="DENSITY_PROPAGATION .TRUE.", &
1496 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1497 9174 : CALL section_add_keyword(section, keyword)
1498 9174 : CALL keyword_release(keyword)
1499 :
1500 : CALL keyword_create(keyword, __LOCATION__, name="SC_CHECK_START", &
1501 : description="Speciefies how many iteration steps will be done without "// &
1502 : "a check for self consistency. Can save some time in big calculations.", &
1503 : usage="SC_CHECK_START 3", &
1504 9174 : default_i_val=0)
1505 9174 : CALL section_add_keyword(section, keyword)
1506 9174 : CALL keyword_release(keyword)
1507 :
1508 : CALL keyword_create(keyword, __LOCATION__, name="EXP_ACCURACY", &
1509 : description="Accuracy for the taylor and pade approximation. "// &
1510 : "This is only an upper bound bound since the norm used for the guess "// &
1511 : "is an upper bound for the needed one.", &
1512 : usage="EXP_ACCURACY 1.0E-6", &
1513 9174 : default_r_val=1.0E-9_dp)
1514 9174 : CALL section_add_keyword(section, keyword)
1515 9174 : CALL keyword_release(keyword)
1516 :
1517 : CALL keyword_create(keyword, __LOCATION__, name="PROPAGATOR", &
1518 : description="Which propagator should be used for the orbitals", &
1519 : usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1520 : enum_c_vals=s2a("ETRS", "CN", "EM"), &
1521 : enum_i_vals=(/do_etrs, do_cn, do_em/), &
1522 : enum_desc=s2a("enforced time reversible symmetry", &
1523 : "Crank Nicholson propagator", &
1524 9174 : "Exponential midpoint propagator"))
1525 9174 : CALL section_add_keyword(section, keyword)
1526 9174 : CALL keyword_release(keyword)
1527 :
1528 : CALL keyword_create(keyword, __LOCATION__, name="INITIAL_WFN", &
1529 : description="Controls the initial WFN used for propagation. "// &
1530 : "Note that some energy contributions may not be "// &
1531 : "initialized in the restart cases, for instance "// &
1532 : "electronic entropy energy in the case of smearing.", &
1533 : usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1534 : enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1535 : enum_i_vals=(/use_scf_wfn, use_restart_wfn, use_rt_restart/), &
1536 : enum_desc=s2a("An SCF run is performed to get the initial state.", &
1537 : "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1538 : " if electronic constraints or restraints are used in the previous calculation, "// &
1539 : "since these do not work in the rtp scheme.", &
1540 9174 : "use the wavefunction of a real time propagation/ehrenfest run"))
1541 9174 : CALL section_add_keyword(section, keyword)
1542 9174 : CALL keyword_release(keyword)
1543 :
1544 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_WFN_MIX_INIT_RESTART", &
1545 : description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1546 : "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1547 : "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1548 : "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1549 : "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1550 : "apply the mixing defined in the WFN_MIX section. Default is False.", &
1551 : usage="APPLY_WFN_MIX_INIT_RESTART", &
1552 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1553 9174 : CALL section_add_keyword(section, keyword)
1554 9174 : CALL keyword_release(keyword)
1555 :
1556 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE", &
1557 : description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1558 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1559 : usage="APPLY_DELTA_PULSE", &
1560 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1561 9174 : CALL section_add_keyword(section, keyword)
1562 9174 : CALL keyword_release(keyword)
1563 :
1564 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_DELTA_PULSE_MAG", &
1565 : description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1566 : " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1567 : usage="APPLY_DELTA_PULSE_MAG", &
1568 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1569 9174 : CALL section_add_keyword(section, keyword)
1570 9174 : CALL keyword_release(keyword)
1571 :
1572 : CALL keyword_create(keyword, __LOCATION__, name="VELOCITY_GAUGE", &
1573 : description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1574 : " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1575 : " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1576 : usage="VELOCITY_GAUGE T", &
1577 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1578 9174 : CALL section_add_keyword(section, keyword)
1579 9174 : CALL keyword_release(keyword)
1580 :
1581 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG", &
1582 : description="Define gauge origin for magnetic perturbation", &
1583 : usage="GAUGE_ORIG COM", &
1584 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1585 : enum_desc=s2a("Use Center of Mass", &
1586 : "Use Center of Atomic Charges", &
1587 : "Use User Defined Point (Keyword:REF_POINT)", &
1588 : "Use Origin of Coordinate System"), &
1589 : enum_i_vals=(/use_mom_ref_com, &
1590 : use_mom_ref_coac, &
1591 : use_mom_ref_user, &
1592 : use_mom_ref_zero/), &
1593 9174 : default_i_val=use_mom_ref_com)
1594 9174 : CALL section_add_keyword(section, keyword)
1595 9174 : CALL keyword_release(keyword)
1596 :
1597 : CALL keyword_create(keyword, __LOCATION__, name="GAUGE_ORIG_MANUAL", &
1598 : description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1599 : usage="GAUGE_ORIG_MANUAL x y z", &
1600 : repeats=.FALSE., &
1601 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1602 : type_of_var=real_t, &
1603 9174 : unit_str='bohr')
1604 9174 : CALL section_add_keyword(section, keyword)
1605 9174 : CALL keyword_release(keyword)
1606 :
1607 : CALL keyword_create(keyword, __LOCATION__, name="VG_COM_NL", &
1608 : description="apply gauge transformed non-local potential term"// &
1609 : " only affects VELOCITY_GAUGE=.TRUE.", &
1610 : usage="VG_COM_NL T", &
1611 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1612 9174 : CALL section_add_keyword(section, keyword)
1613 9174 : CALL keyword_release(keyword)
1614 :
1615 : CALL keyword_create(keyword, __LOCATION__, name="COM_NL", &
1616 : description="Include non-local commutator for periodic delta pulse."// &
1617 : " only affects PERIODIC=.TRUE.", &
1618 : usage="COM_NL", &
1619 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1620 9174 : CALL section_add_keyword(section, keyword)
1621 9174 : CALL keyword_release(keyword)
1622 :
1623 : CALL keyword_create(keyword, __LOCATION__, name="LEN_REP", &
1624 : description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1625 : " This corresponds to a 1st order perturbation in the length gauge."// &
1626 : " Note that this is NOT compatible with a periodic calculation!"// &
1627 : " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1628 : usage="LEN_REP T", &
1629 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1630 9174 : CALL section_add_keyword(section, keyword)
1631 9174 : CALL keyword_release(keyword)
1632 :
1633 : CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
1634 : description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1635 : " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1636 : " the initial wfn with the velocity operator as perturbation."// &
1637 : " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1638 : " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1639 : " and not for restarts (RT_RESTART).", &
1640 : usage="PERIODIC", &
1641 9174 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1642 9174 : CALL section_add_keyword(section, keyword)
1643 9174 : CALL keyword_release(keyword)
1644 :
1645 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_DIRECTION", &
1646 : description="Direction of the applied electric field. The k vector is given as"// &
1647 : " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1648 : " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1649 : " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1650 : usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=(/1, 0, 0/), &
1651 9174 : type_of_var=integer_t)
1652 9174 : CALL section_add_keyword(section, keyword)
1653 9174 : CALL keyword_release(keyword)
1654 :
1655 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_PULSE_SCALE", &
1656 : description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1657 : " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1658 : " applied electric field in atomic units.", &
1659 9174 : usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1660 9174 : CALL section_add_keyword(section, keyword)
1661 9174 : CALL keyword_release(keyword)
1662 :
1663 : CALL keyword_create(keyword, __LOCATION__, name="HFX_BALANCE_IN_CORE", &
1664 : description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1665 : " of the integrals, balanced with respect to the in core steps.", &
1666 : usage="HFX_BALANCE_IN_CORE", &
1667 9174 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1668 9174 : CALL section_add_keyword(section, keyword)
1669 9174 : CALL keyword_release(keyword)
1670 :
1671 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_MAX_ITER", &
1672 : description="Determines the maximum amount of McWeeny steps used after each converged"// &
1673 : " step in density propagation", &
1674 9174 : usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1675 9174 : CALL section_add_keyword(section, keyword)
1676 9174 : CALL keyword_release(keyword)
1677 :
1678 : CALL keyword_create( &
1679 : keyword, __LOCATION__, name="ACCURACY_REFINEMENT", &
1680 : description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1681 : " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1682 : " reduced for these calculations.", &
1683 9174 : usage="ACCURACY_REFINEMENT", default_i_val=100)
1684 9174 : CALL section_add_keyword(section, keyword)
1685 9174 : CALL keyword_release(keyword)
1686 :
1687 : CALL keyword_create(keyword, __LOCATION__, name="MCWEENY_EPS", &
1688 : description="Threshold after which McWeeny is terminated", &
1689 : usage="MCWEENY_EPS 0.00001", &
1690 9174 : default_r_val=0.0_dp)
1691 9174 : CALL section_add_keyword(section, keyword)
1692 9174 : CALL keyword_release(keyword)
1693 :
1694 9174 : NULLIFY (print_section)
1695 : CALL section_create(print_section, __LOCATION__, name="PRINT", &
1696 : description="Section of possible print options for an RTP runs", &
1697 9174 : repeats=.FALSE.)
1698 :
1699 9174 : NULLIFY (print_key)
1700 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1701 : description="Controls the printing within real time propagation and Eherenfest dynamics", &
1702 9174 : print_level=low_print_level, filename="__STD_OUT__")
1703 9174 : CALL section_add_subsection(print_section, print_key)
1704 9174 : CALL section_release(print_key)
1705 :
1706 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
1707 : description="Controls the dumping of the MO restart file during rtp. "// &
1708 : "By default keeps a short history of three restarts. "// &
1709 : "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1710 : "density matrix.", &
1711 : print_level=low_print_level, common_iter_levels=3, &
1712 : each_iter_names=s2a("MD"), each_iter_values=(/20/), &
1713 9174 : add_last=add_last_numeric, filename="RESTART")
1714 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1715 : description="Specifies the maximum number of backup copies.", &
1716 : usage="BACKUP_COPIES {int}", &
1717 9174 : default_i_val=1)
1718 9174 : CALL section_add_keyword(print_key, keyword)
1719 9174 : CALL keyword_release(keyword)
1720 9174 : CALL section_add_subsection(print_section, print_key)
1721 9174 : CALL section_release(print_key)
1722 :
1723 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
1724 : description="Dumps unique MO restart files during the run keeping all of them. "// &
1725 : "In density propagation it dumps the density matrix instead", &
1726 : print_level=low_print_level, common_iter_levels=0, &
1727 : each_iter_names=s2a("MD"), &
1728 : each_iter_values=(/500/), &
1729 9174 : filename="RESTART")
1730 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1731 : description="Specifies the maximum number of backup copies.", &
1732 : usage="BACKUP_COPIES {int}", &
1733 9174 : default_i_val=1)
1734 9174 : CALL section_add_keyword(print_key, keyword)
1735 9174 : CALL keyword_release(keyword)
1736 9174 : CALL section_add_subsection(print_section, print_key)
1737 9174 : CALL section_release(print_key)
1738 :
1739 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FIELD", &
1740 : description="Print the time-dependent field applied during an EMD simulation in "// &
1741 : "atomic unit.", &
1742 : print_level=high_print_level, common_iter_levels=-1, &
1743 : each_iter_names=s2a("MD"), &
1744 : each_iter_values=(/1/), &
1745 9174 : filename="applied_field")
1746 9174 : CALL section_add_subsection(print_section, print_key)
1747 9174 : CALL section_release(print_key)
1748 :
1749 9174 : CALL create_projection_rtp_section(print_key)
1750 9174 : CALL section_add_subsection(print_section, print_key)
1751 9174 : CALL section_release(print_key)
1752 :
1753 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT_INT", &
1754 : description="Print the integral of the current density (only if the"// &
1755 : " imaginary part of the density is NOT zero.", &
1756 : print_level=high_print_level, common_iter_levels=1, &
1757 : each_iter_names=s2a("MD"), &
1758 : each_iter_values=(/1/), &
1759 9174 : filename="rtp_j_int")
1760 9174 : CALL section_add_subsection(print_section, print_key)
1761 9174 : CALL section_release(print_key)
1762 :
1763 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CURRENT", &
1764 : description="Print the current during an EMD simulation to cube files.", &
1765 : print_level=high_print_level, common_iter_levels=0, &
1766 : each_iter_names=s2a("MD"), &
1767 : each_iter_values=(/20/), &
1768 9174 : filename="current")
1769 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
1770 : description="Specifies the maximum number of backup copies.", &
1771 : usage="BACKUP_COPIES {int}", &
1772 9174 : default_i_val=1)
1773 9174 : CALL section_add_keyword(print_key, keyword)
1774 9174 : CALL keyword_release(keyword)
1775 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1776 : description="The stride (X,Y,Z) used to write the cube file "// &
1777 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1778 : " 1 number valid for all components.", &
1779 9174 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1780 9174 : CALL section_add_keyword(print_key, keyword)
1781 9174 : CALL keyword_release(keyword)
1782 :
1783 9174 : CALL section_add_subsection(print_section, print_key)
1784 9174 : CALL section_release(print_key)
1785 :
1786 : ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1787 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DENSITY_MATRIX", &
1788 : description="Prints the density matrix at iterations in clear text to a file", &
1789 : print_level=high_print_level, common_iter_levels=0, &
1790 : each_iter_names=s2a("MD"), &
1791 : each_iter_values=(/1/), &
1792 9174 : filename="rho")
1793 9174 : CALL section_add_subsection(print_section, print_key)
1794 9174 : CALL section_release(print_key)
1795 : ! Marek : Moments ASCII print
1796 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS", &
1797 : description="Prints the time-dependent electronic moments at "// &
1798 : "iterations in clear text to a file.", &
1799 : print_level=high_print_level, common_iter_levels=0, &
1800 : each_iter_names=s2a("MD"), &
1801 : each_iter_values=(/1/), &
1802 9174 : filename="__STD_OUT__")
1803 9174 : CALL section_add_subsection(print_section, print_key)
1804 9174 : CALL section_release(print_key)
1805 : ! Marek : Fourier transform of MOMENTS ASCII print
1806 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOMENTS_FT", &
1807 : description="Prints the calculated Fourier transform of "// &
1808 : "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1809 : "can be supplied with starting time.", &
1810 : print_level=medium_print_level, common_iter_levels=0, &
1811 : each_iter_names=s2a("MD"), &
1812 : each_iter_values=(/1/), &
1813 9174 : filename="MOMENTS_FT")
1814 9174 : CALL section_add_subsection(print_section, print_key)
1815 9174 : CALL section_release(print_key)
1816 : ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1817 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLARIZABILITY", &
1818 : description="Prints the chosen element of the energy dependent polarizability tensor "// &
1819 : "to a specified file. The tensor is calculated as ratio of "// &
1820 : "Fourier transform of the dipole "// &
1821 : "moment trace and Fourier transform of the applied field "// &
1822 : "(for delta kick, constant real field is applied.", &
1823 : print_level=medium_print_level, common_iter_levels=0, &
1824 : each_iter_names=s2a("MD"), &
1825 : each_iter_values=(/1/), &
1826 9174 : filename="POLARIZABILITY")
1827 : CALL keyword_create(keyword, __LOCATION__, "ELEMENT", &
1828 : description="Specifies the element of polarizability which is to be printed out "// &
1829 : "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1830 : "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1831 : "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1832 9174 : type_of_var=integer_t, default_i_vals=(/1, 1/), n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.)
1833 9174 : CALL section_add_keyword(print_key, keyword)
1834 9174 : CALL keyword_release(keyword)
1835 9174 : CALL section_add_subsection(print_section, print_key)
1836 9174 : CALL section_release(print_key)
1837 :
1838 : CALL cp_print_key_section_create(print_key, __LOCATION__, "E_CONSTITUENTS", &
1839 : description="Print the energy constituents (relevant to RTP) which make up "// &
1840 : "the Total Energy", &
1841 : print_level=high_print_level, common_iter_levels=1, &
1842 : each_iter_names=s2a("MD"), &
1843 : each_iter_values=(/1/), &
1844 9174 : filename="rtp")
1845 9174 : CALL section_add_subsection(print_section, print_key)
1846 9174 : CALL section_release(print_key)
1847 :
1848 9174 : CALL section_add_subsection(section, print_section)
1849 9174 : CALL section_release(print_section)
1850 :
1851 9174 : NULLIFY (subsection)
1852 9174 : CALL create_rtbse_section(subsection)
1853 9174 : CALL section_add_subsection(section, subsection)
1854 9174 : CALL section_release(subsection)
1855 :
1856 9174 : END SUBROUTINE create_rtp_section
1857 : ! **************************************************************************************************
1858 : !> \brief Creates the subsection for specialized options of RTBSE code
1859 : !> \param section The created RTBSE section
1860 : !> \author Stepan Marek
1861 : ! **************************************************************************************************
1862 9174 : SUBROUTINE create_rtbse_section(section)
1863 : TYPE(section_type), POINTER :: section
1864 :
1865 : TYPE(keyword_type), POINTER :: keyword
1866 : TYPE(section_type), POINTER :: subsection
1867 :
1868 9174 : NULLIFY (keyword)
1869 9174 : NULLIFY (subsection)
1870 9174 : CPASSERT(.NOT. ASSOCIATED(section))
1871 :
1872 : CALL section_create(section, __LOCATION__, name="RTBSE", &
1873 : description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
1874 : "Note that running RTBSE requires previous low-scaling "// &
1875 : "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
1876 : "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
1877 : "deallocation errors.", &
1878 9174 : repeats=.FALSE.)
1879 :
1880 : ! Marek : Controlling flow to RTBSE
1881 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1882 : description="Which method is used for the time propagation of electronic structure. "// &
1883 : "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
1884 : "Green's function instead of density matrix/molecular orbitals.", &
1885 : usage="&RTBSE TDDFT", &
1886 : default_i_val=rtp_method_tddft, &
1887 : lone_keyword_i_val=rtp_method_bse, &
1888 : enum_c_vals=s2a("TDDFT", "RTBSE"), &
1889 : enum_i_vals=(/rtp_method_tddft, rtp_method_bse/), &
1890 : enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
1891 9174 : "Use RT-BSE for Green's function propagation"))
1892 9174 : CALL section_add_keyword(section, keyword)
1893 9174 : CALL keyword_release(keyword)
1894 :
1895 : ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
1896 : CALL keyword_create(keyword, __LOCATION__, name="RTBSE_HAMILTONIAN", &
1897 : description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
1898 : " in the Green's propagator.", &
1899 : usage="RTBSE_HAMILTONIAN G0W0", &
1900 : default_i_val=rtp_bse_ham_g0w0, &
1901 : enum_c_vals=s2a("KS", "G0W0"), &
1902 : enum_i_vals=(/rtp_bse_ham_ks, rtp_bse_ham_g0w0/), &
1903 : enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
1904 9174 : "Use G0W0 Hamiltonian for Green's function propagation"))
1905 9174 : CALL section_add_keyword(section, keyword)
1906 9174 : CALL keyword_release(keyword)
1907 : ! Marek : Options for the Fourier transform
1908 : CALL keyword_create(keyword, __LOCATION__, "FT_DAMPING", &
1909 : description="Numerical Fourier transform (required for calculation of "// &
1910 : "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
1911 : "when the final values are far away from zero. "// &
1912 : "This keyword controls the exponential damping in the Fourier transform "// &
1913 : "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
1914 : "For negative values (the default), calculates the damping at the run time so that the last point "// &
1915 : "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
1916 : "the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
1917 : "the damping is not applied.", &
1918 : type_of_var=real_t, &
1919 : unit_str="fs", &
1920 9174 : default_r_val=-1.0_dp/femtoseconds)
1921 9174 : CALL section_add_keyword(section, keyword)
1922 9174 : CALL keyword_release(keyword)
1923 : CALL keyword_create(keyword, __LOCATION__, "FT_START_TIME", &
1924 : description="The starting time from which damping is applied and from which on the trace is "// &
1925 : "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
1926 : "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
1927 : "one can specify the center of the pulse as the starting point.", &
1928 : type_of_var=real_t, &
1929 : unit_str="fs", &
1930 9174 : default_r_val=0.0_dp)
1931 9174 : CALL section_add_keyword(section, keyword)
1932 9174 : CALL keyword_release(keyword)
1933 :
1934 : ! Padé FT refinement
1935 : ! TODO : Link MOMENTS_FT in documentation.
1936 : CALL section_create(subsection, __LOCATION__, name="PADE_FT", &
1937 : description="Options for the Padé approximant refinement of the Fourier transform. Uses GreenX "// &
1938 : "library to perform the analytic continuation and interpolation of the Fourier transform of "// &
1939 : "dipole moments. The resulting moments are printed into the MOMENTS_FT file.", &
1940 9174 : repeats=.FALSE.)
1941 :
1942 : CALL keyword_create(keyword, __LOCATION__, name="E_MIN", &
1943 : description="Minimal energy of the interpolated values.", &
1944 : unit_str="eV", &
1945 : type_of_var=real_t, &
1946 9174 : default_r_val=0.0_dp)
1947 9174 : CALL section_add_keyword(subsection, keyword)
1948 9174 : CALL keyword_release(keyword)
1949 :
1950 : CALL keyword_create(keyword, __LOCATION__, name="E_MAX", &
1951 : description="Maximal energy of the interpolated values.", &
1952 : unit_str="eV", &
1953 : type_of_var=real_t, &
1954 9174 : default_r_val=100.0_dp/evolt)
1955 9174 : CALL section_add_keyword(subsection, keyword)
1956 9174 : CALL keyword_release(keyword)
1957 :
1958 : CALL keyword_create(keyword, __LOCATION__, name="E_STEP", &
1959 : description="Energy resolution of the interpolated values.", &
1960 : unit_str="eV", &
1961 : type_of_var=real_t, &
1962 9174 : default_r_val=0.02_dp/evolt)
1963 9174 : CALL section_add_keyword(subsection, keyword)
1964 9174 : CALL keyword_release(keyword)
1965 :
1966 : CALL keyword_create(keyword, __LOCATION__, name="FIT_E_MIN", &
1967 : description="Minimum energy to be used in the fitting of Padé approximants. "// &
1968 : "Can be used to restrict the number of Padé parameters. "// &
1969 : "When not present, takes the value of E_MIN.", &
1970 : unit_str="eV", &
1971 : type_of_var=real_t, &
1972 9174 : default_r_val=0.0_dp)
1973 9174 : CALL section_add_keyword(subsection, keyword)
1974 9174 : CALL keyword_release(keyword)
1975 :
1976 : CALL keyword_create(keyword, __LOCATION__, name="FIT_E_MAX", &
1977 : description="Maximum energy to be used in the fitting of Padé approximants. "// &
1978 : "Can be used to restrict the number of Padé parameters. Negative energy is interpreted "// &
1979 : "as maximum available energy from the original Fourier transform. "// &
1980 : "When not present, takes the value of E_MAX.", &
1981 : unit_str="eV", &
1982 : type_of_var=real_t, &
1983 9174 : default_r_val=-1.0_dp/evolt)
1984 9174 : CALL section_add_keyword(subsection, keyword)
1985 9174 : CALL keyword_release(keyword)
1986 :
1987 9174 : CALL section_add_subsection(section, subsection)
1988 9174 : CALL section_release(subsection)
1989 :
1990 9174 : END SUBROUTINE create_rtbse_section
1991 :
1992 : ! **************************************************************************************************
1993 : !> \brief Create CP2K input section for the SCCS model
1994 : !> \param section ...
1995 : !> \par History:
1996 : !> - Creation (10.10.2013,MK)
1997 : !> \author Matthias Krack (MK)
1998 : !> \version 1.0
1999 : ! **************************************************************************************************
2000 9174 : SUBROUTINE create_sccs_section(section)
2001 :
2002 : TYPE(section_type), POINTER :: section
2003 :
2004 : TYPE(keyword_type), POINTER :: keyword
2005 : TYPE(section_type), POINTER :: subsection
2006 :
2007 9174 : CPASSERT(.NOT. ASSOCIATED(section))
2008 :
2009 : CALL section_create(section, __LOCATION__, &
2010 : name="SCCS", &
2011 : description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
2012 : citations=(/Fattebert2002, Andreussi2012, Yin2017/), &
2013 : n_keywords=8, &
2014 : n_subsections=2, &
2015 36696 : repeats=.FALSE.)
2016 :
2017 9174 : NULLIFY (keyword)
2018 :
2019 : CALL keyword_create(keyword, __LOCATION__, &
2020 : name="_SECTION_PARAMETERS_", &
2021 : description="Controls the activation of the SCCS section", &
2022 : usage="&SCCS ON", &
2023 : default_l_val=.FALSE., &
2024 9174 : lone_keyword_l_val=.TRUE.)
2025 9174 : CALL section_add_keyword(section, keyword)
2026 9174 : CALL keyword_release(keyword)
2027 :
2028 : CALL keyword_create(keyword, __LOCATION__, &
2029 : name="ALPHA", &
2030 : description="Solvent specific tunable parameter for the calculation of "// &
2031 : "the repulsion term $G^\text{rep} = \alpha S$ "// &
2032 : "where $S$ is the (quantum) surface of the cavity", &
2033 : repeats=.FALSE., &
2034 : n_var=1, &
2035 : type_of_var=real_t, &
2036 : default_r_val=0.0_dp, &
2037 9174 : unit_str="mN/m")
2038 9174 : CALL section_add_keyword(section, keyword)
2039 9174 : CALL keyword_release(keyword)
2040 :
2041 : CALL keyword_create(keyword, __LOCATION__, &
2042 : name="BETA", &
2043 : description="Solvent specific tunable parameter for the calculation of "// &
2044 : "the dispersion term $G^\text{dis} = \beta V$ "// &
2045 : "where $V$ is the (quantum) volume of the cavity", &
2046 : repeats=.FALSE., &
2047 : n_var=1, &
2048 : type_of_var=real_t, &
2049 : default_r_val=0.0_dp, &
2050 9174 : unit_str="GPa")
2051 9174 : CALL section_add_keyword(section, keyword)
2052 9174 : CALL keyword_release(keyword)
2053 :
2054 : CALL keyword_create(keyword, __LOCATION__, &
2055 : name="DELTA_RHO", &
2056 : description="Numerical increment for the calculation of the (quantum) "// &
2057 : "surface of the solute cavity", &
2058 : repeats=.FALSE., &
2059 : n_var=1, &
2060 : type_of_var=real_t, &
2061 9174 : default_r_val=2.0E-5_dp)
2062 9174 : CALL section_add_keyword(section, keyword)
2063 9174 : CALL keyword_release(keyword)
2064 :
2065 : CALL keyword_create(keyword, __LOCATION__, &
2066 : name="DERIVATIVE_METHOD", &
2067 : description="Method for the calculation of the numerical derivatives on the real-space grids", &
2068 : usage="DERIVATIVE_METHOD cd5", &
2069 : repeats=.FALSE., &
2070 : n_var=1, &
2071 : default_i_val=sccs_derivative_fft, &
2072 : enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2073 : enum_i_vals=(/sccs_derivative_fft, &
2074 : sccs_derivative_cd3, &
2075 : sccs_derivative_cd5, &
2076 : sccs_derivative_cd7/), &
2077 : enum_desc=s2a("Fast Fourier transformation", &
2078 : "3-point stencil central differences", &
2079 : "5-point stencil central differences", &
2080 9174 : "7-point stencil central differences"))
2081 9174 : CALL section_add_keyword(section, keyword)
2082 9174 : CALL keyword_release(keyword)
2083 :
2084 : CALL keyword_create(keyword, __LOCATION__, &
2085 : name="RELATIVE_PERMITTIVITY", &
2086 : variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2087 : description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2088 : repeats=.FALSE., &
2089 : n_var=1, &
2090 : type_of_var=real_t, &
2091 : default_r_val=80.0_dp, &
2092 9174 : usage="RELATIVE_PERMITTIVITY 78.36")
2093 9174 : CALL section_add_keyword(section, keyword)
2094 9174 : CALL keyword_release(keyword)
2095 :
2096 : CALL keyword_create(keyword, __LOCATION__, &
2097 : name="EPS_SCCS", &
2098 : variants=s2a("EPS_ITER", "TAU_POL"), &
2099 : description="Tolerance for the convergence of the polarisation density, "// &
2100 : "i.e. requested accuracy for the SCCS iteration cycle", &
2101 : repeats=.FALSE., &
2102 : n_var=1, &
2103 : type_of_var=real_t, &
2104 : default_r_val=1.0E-6_dp, &
2105 9174 : usage="EPS_ITER 1.0E-7")
2106 9174 : CALL section_add_keyword(section, keyword)
2107 9174 : CALL keyword_release(keyword)
2108 :
2109 : CALL keyword_create(keyword, __LOCATION__, &
2110 : name="EPS_SCF", &
2111 : description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2112 : "is converged to this threshold value", &
2113 : repeats=.FALSE., &
2114 : n_var=1, &
2115 : type_of_var=real_t, &
2116 : default_r_val=0.5_dp, &
2117 9174 : usage="EPS_SCF 1.0E-2")
2118 9174 : CALL section_add_keyword(section, keyword)
2119 9174 : CALL keyword_release(keyword)
2120 :
2121 : CALL keyword_create(keyword, __LOCATION__, &
2122 : name="GAMMA", &
2123 : variants=s2a("SURFACE_TENSION"), &
2124 : description="Surface tension of the solvent used for the calculation of "// &
2125 : "the cavitation term $G^\text{cav} = \gamma S$ "// &
2126 : "where $S$ is the (quantum) surface of the cavity", &
2127 : repeats=.FALSE., &
2128 : n_var=1, &
2129 : type_of_var=real_t, &
2130 : default_r_val=0.0_dp, &
2131 9174 : unit_str="mN/m")
2132 9174 : CALL section_add_keyword(section, keyword)
2133 9174 : CALL keyword_release(keyword)
2134 :
2135 : CALL keyword_create(keyword, __LOCATION__, &
2136 : name="MAX_ITER", &
2137 : description="Maximum number of SCCS iteration steps performed to converge "// &
2138 : "within the given tolerance", &
2139 : repeats=.FALSE., &
2140 : n_var=1, &
2141 : type_of_var=integer_t, &
2142 : default_i_val=100, &
2143 9174 : usage="MAX_ITER 50")
2144 9174 : CALL section_add_keyword(section, keyword)
2145 9174 : CALL keyword_release(keyword)
2146 :
2147 : CALL keyword_create(keyword, __LOCATION__, &
2148 : name="METHOD", &
2149 : description="Method used for the smoothing of the dielectric function", &
2150 : usage="METHOD Fattebert-Gygi", &
2151 : default_i_val=sccs_andreussi, &
2152 : enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2153 : enum_i_vals=(/sccs_andreussi, sccs_fattebert_gygi/), &
2154 : enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2155 9174 : "Smoothing function proposed by Fattebert and Gygi"))
2156 9174 : CALL section_add_keyword(section, keyword)
2157 9174 : CALL keyword_release(keyword)
2158 :
2159 : CALL keyword_create(keyword, __LOCATION__, &
2160 : name="MIXING", &
2161 : variants=(/"ETA"/), &
2162 : description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2163 : repeats=.FALSE., &
2164 : n_var=1, &
2165 : type_of_var=real_t, &
2166 : default_r_val=0.6_dp, &
2167 18348 : usage="MIXING 0.2")
2168 9174 : CALL section_add_keyword(section, keyword)
2169 9174 : CALL keyword_release(keyword)
2170 :
2171 9174 : NULLIFY (subsection)
2172 :
2173 : CALL section_create(subsection, __LOCATION__, &
2174 : name="ANDREUSSI", &
2175 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2176 : "Andreussi et al.", &
2177 : citations=(/Andreussi2012/), &
2178 : n_keywords=2, &
2179 : n_subsections=0, &
2180 18348 : repeats=.FALSE.)
2181 :
2182 : CALL keyword_create(keyword, __LOCATION__, &
2183 : name="RHO_MAX", &
2184 : description="Maximum density value used for the smoothing of the dielectric function", &
2185 : repeats=.FALSE., &
2186 : n_var=1, &
2187 : type_of_var=real_t, &
2188 : default_r_val=0.0035_dp, &
2189 9174 : usage="RHO_MAX 0.01")
2190 9174 : CALL section_add_keyword(subsection, keyword)
2191 9174 : CALL keyword_release(keyword)
2192 :
2193 : CALL keyword_create(keyword, __LOCATION__, &
2194 : name="RHO_MIN", &
2195 : description="Minimum density value used for the smoothing of the dielectric function", &
2196 : repeats=.FALSE., &
2197 : n_var=1, &
2198 : type_of_var=real_t, &
2199 : default_r_val=0.0001_dp, &
2200 9174 : usage="RHO_MIN 0.0003")
2201 9174 : CALL section_add_keyword(subsection, keyword)
2202 9174 : CALL keyword_release(keyword)
2203 :
2204 9174 : CALL section_add_subsection(section, subsection)
2205 9174 : CALL section_release(subsection)
2206 :
2207 : CALL section_create(subsection, __LOCATION__, &
2208 : name="FATTEBERT-GYGI", &
2209 : description="Define the parameters of the dielectric smoothing function proposed by "// &
2210 : "Fattebert and Gygi", &
2211 : citations=(/Fattebert2002/), &
2212 : n_keywords=2, &
2213 : n_subsections=0, &
2214 18348 : repeats=.FALSE.)
2215 :
2216 : CALL keyword_create(keyword, __LOCATION__, &
2217 : name="BETA", &
2218 : description="Parameter β changes the width of the interface solute-solvent", &
2219 : repeats=.FALSE., &
2220 : n_var=1, &
2221 : type_of_var=real_t, &
2222 : default_r_val=1.7_dp, &
2223 9174 : usage="BETA 1.3")
2224 9174 : CALL section_add_keyword(subsection, keyword)
2225 9174 : CALL keyword_release(keyword)
2226 :
2227 : CALL keyword_create(keyword, __LOCATION__, &
2228 : name="RHO_ZERO", &
2229 : variants=(/"RHO0"/), &
2230 : description="Parameter $\rho_0$ defines the critical density in the middle "// &
2231 : "of the interface solute-solvent", &
2232 : repeats=.FALSE., &
2233 : n_var=1, &
2234 : type_of_var=real_t, &
2235 : default_r_val=0.0006_dp, &
2236 18348 : usage="RHO_ZERO 0.0004")
2237 9174 : CALL section_add_keyword(subsection, keyword)
2238 9174 : CALL keyword_release(keyword)
2239 :
2240 9174 : CALL section_add_subsection(section, subsection)
2241 9174 : CALL section_release(subsection)
2242 :
2243 9174 : END SUBROUTINE create_sccs_section
2244 :
2245 : END MODULE input_cp2k_dft
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