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input_cp2k_dft.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the dft section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_dft
15 USE basis_set_types, ONLY: basis_sort_default,&
16 basis_sort_zet
17 USE bibliography, ONLY: &
18 andermatt2016, andreussi2012, avezac2005, bengtsson1999, blochl1995, brelaz1979, &
19 fattebert2002, guidon2010, iannuzzi2006, kunert2003, merlot2014, perdew1981, &
20 vandevondele2005b, yin2017
21 USE cp_output_handling, ONLY: add_last_numeric,&
22 cp_print_key_section_create,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_spline_utils, ONLY: pw_interp,&
28 spline3_nopbc_interp,&
29 spline3_pbc_interp
30 USE cp_units, ONLY: cp_unit_to_cp2k
31 USE input_constants, ONLY: &
32 admm1_type, admm2_type, admmp_type, admmq_type, admms_type, do_admm_aux_exch_func_bee, &
33 do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
34 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
35 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
36 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
37 do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
38 do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
39 do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
40 do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
41 do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, do_em, do_etrs, &
42 do_exact, do_pade, do_taylor, ehrenfest, gaussian, kg_color_dsatur, kg_color_greedy, &
43 kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, no_admm_type, &
44 numerical, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, real_time_propagation, &
45 rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, &
46 rel_trans_full, rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, &
47 rtp_bse_ham_g0w0, rtp_bse_ham_ks, rtp_method_bse, rtp_method_tddft, sccs_andreussi, &
48 sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
49 sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
50 sic_mauri_us, sic_none, slater, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, &
51 use_mom_ref_zero, use_restart_wfn, use_rt_restart, use_scf_wfn, weight_type_mass, &
52 weight_type_unit
53 USE input_cp2k_almo, ONLY: create_almo_scf_section
54 USE input_cp2k_as, ONLY: create_active_space_section
55 USE input_cp2k_ec, ONLY: create_ec_section
56 USE input_cp2k_exstate, ONLY: create_exstate_section
57 USE input_cp2k_external, ONLY: create_ext_den_section,&
58 create_ext_pot_section,&
59 create_ext_vxc_section
60 USE input_cp2k_field, ONLY: create_efield_section,&
61 create_per_efield_section
62 USE input_cp2k_harris, ONLY: create_harris_section
63 USE input_cp2k_kpoints, ONLY: create_kpoints_section
64 USE input_cp2k_loc, ONLY: create_localize_section
65 USE input_cp2k_ls, ONLY: create_ls_scf_section
66 USE input_cp2k_poisson, ONLY: create_poisson_section
67 USE input_cp2k_print_dft, ONLY: create_print_dft_section
68 USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
69 USE input_cp2k_qs, ONLY: create_lrigpw_section,&
70 create_qs_section
71 USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
72 USE input_cp2k_scf, ONLY: create_scf_section
73 USE input_cp2k_smeagol, ONLY: create_dft_smeagol_section
74 USE input_cp2k_transport, ONLY: create_transport_section
75 USE input_cp2k_xas, ONLY: create_xas_section,&
76 create_xas_tdp_section
77 USE input_cp2k_xc, ONLY: create_xc_section
78 USE input_keyword_types, ONLY: keyword_create,&
79 keyword_release,&
80 keyword_type
81 USE input_section_types, ONLY: section_add_keyword,&
82 section_add_subsection,&
83 section_create,&
84 section_release,&
85 section_type
86 USE input_val_types, ONLY: char_t,&
87 integer_t,&
88 lchar_t,&
89 real_t
90 USE kinds, ONLY: dp
91 USE physcon, ONLY: evolt,&
92 femtoseconds
93 USE pw_spline_utils, ONLY: no_precond,&
94 precond_spl3_1,&
95 precond_spl3_2,&
96 precond_spl3_3,&
97 precond_spl3_aint,&
98 precond_spl3_aint2
99 USE string_utilities, ONLY: s2a
100#include "./base/base_uses.f90"
101
102 IMPLICIT NONE
103 PRIVATE
104
105 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
106
107 PUBLIC :: create_dft_section
108 PUBLIC :: create_bsse_section
109 PUBLIC :: create_interp_section
110 PUBLIC :: create_mgrid_section
111
112CONTAINS
113
114! **************************************************************************************************
115!> \brief creates the dft section
116!> \param section the section to be created
117!> \author fawzi
118! **************************************************************************************************
119 SUBROUTINE create_dft_section(section)
120 TYPE(section_type), POINTER :: section
121
122 TYPE(keyword_type), POINTER :: keyword
123 TYPE(section_type), POINTER :: subsection
124
125 cpassert(.NOT. ASSOCIATED(section))
126 CALL section_create(section, __location__, name="DFT", &
127 description="Parameter needed by LCAO DFT programs", &
128 n_keywords=3, n_subsections=4, repeats=.false.)
129
130 NULLIFY (keyword)
131 CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
132 description="Name of the basis set file, may include a path", &
133 usage="BASIS_SET_FILE_NAME <FILENAME>", &
134 type_of_var=lchar_t, repeats=.true., &
135 default_lc_val="BASIS_SET", n_var=1)
136 CALL section_add_keyword(section, keyword)
137 CALL keyword_release(keyword)
138
139 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
140 description="Name of the pseudo potential file, may include a path", &
141 usage="POTENTIAL_FILE_NAME <FILENAME>", &
142 default_lc_val="POTENTIAL")
143 CALL section_add_keyword(section, keyword)
144 CALL keyword_release(keyword)
145
146 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
147 variants=(/"RESTART_FILE_NAME"/), &
148 description="Name of the wavefunction restart file, may include a path."// &
149 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
150 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
151 type_of_var=lchar_t)
152 CALL section_add_keyword(section, keyword)
153 CALL keyword_release(keyword)
154
155 CALL keyword_create(keyword, __location__, &
156 name="UKS", &
157 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
158 "LSD", &
159 "SPIN_POLARIZED"), &
160 description="Requests a spin-polarized calculation using alpha "// &
161 "and beta orbitals, i.e. no spin restriction is applied", &
162 usage="LSD", &
163 default_l_val=.false., &
164 lone_keyword_l_val=.true.)
165 CALL section_add_keyword(section, keyword)
166 CALL keyword_release(keyword)
167 CALL keyword_create(keyword, __location__, &
168 name="ROKS", &
169 variants=(/"RESTRICTED_OPEN_KOHN_SHAM"/), &
170 description="Requests a restricted open Kohn-Sham calculation", &
171 usage="ROKS", &
172 default_l_val=.false., &
173 lone_keyword_l_val=.true.)
174 CALL section_add_keyword(section, keyword)
175 CALL keyword_release(keyword)
176 CALL keyword_create(keyword, __location__, &
177 name="MULTIPLICITY", &
178 variants=(/"MULTIP"/), &
179 description="Two times the total spin plus one. "// &
180 "Specify 3 for a triplet, 4 for a quartet, "// &
181 "and so on. Default is 1 (singlet) for an "// &
182 "even number and 2 (doublet) for an odd number "// &
183 "of electrons.", &
184 usage="MULTIPLICITY 3", &
185 default_i_val=0) ! this default value is just a flag to get the above
186 CALL section_add_keyword(section, keyword)
187 CALL keyword_release(keyword)
188 CALL keyword_create(keyword, __location__, name="CHARGE", &
189 description="The total charge of the system", &
190 usage="CHARGE -1", &
191 default_i_val=0)
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL keyword_create(keyword, __location__, &
196 name="PLUS_U_METHOD", &
197 description="Method employed for the calculation of the DFT+U contribution", &
198 repeats=.false., &
199 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
200 enum_i_vals=(/plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges/), &
201 enum_desc=s2a("Method based on Lowdin population analysis "// &
202 "(computationally expensive, since the diagonalization of the "// &
203 "overlap matrix is required, but possibly more robust than Mulliken)", &
204 "Method based on Mulliken population analysis using the net AO and "// &
205 "overlap populations (computationally cheap method)", &
206 "Method based on Mulliken gross orbital populations (GOP)"), &
207 n_var=1, &
208 default_i_val=plus_u_mulliken, &
209 usage="PLUS_U_METHOD Lowdin")
210 CALL section_add_keyword(section, keyword)
211 CALL keyword_release(keyword)
212
213 CALL keyword_create(keyword, __location__, &
214 name="RELAX_MULTIPLICITY", &
215 variants=(/"RELAX_MULTIP"/), &
216 description="Tolerance in Hartrees. Do not enforce the occupation "// &
217 "of alpha and beta MOs due to the initially "// &
218 "defined multiplicity, but rather follow the Aufbau principle. "// &
219 "A value greater than zero activates this option. "// &
220 "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 default_r_val=0.0_dp)
226 CALL section_add_keyword(section, keyword)
227 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 n_var=1, default_r_val=2.0_dp)
233 CALL section_add_keyword(section, keyword)
234 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 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=(/"X", "X"/))
241 CALL section_add_keyword(section, keyword)
242 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 citations=(/bengtsson1999/))
256 CALL section_add_keyword(section, keyword)
257 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 usage="SURF_DIP_DIR Z")
268 CALL section_add_keyword(section, keyword)
269 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 default_r_val=-1.0_dp)
279 CALL section_add_keyword(section, keyword)
280 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 lone_keyword_l_val=.true.)
292 CALL section_add_keyword(section, keyword)
293 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 lone_keyword_l_val=.true.)
304 CALL section_add_keyword(section, keyword)
305 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 usage="SORT_BASIS EXP")
315 CALL section_add_keyword(section, keyword)
316 CALL keyword_release(keyword)
317
318 NULLIFY (subsection)
319 CALL create_scf_section(subsection)
320 CALL section_add_subsection(section, subsection)
321 CALL section_release(subsection)
322
323 CALL create_ls_scf_section(subsection)
324 CALL section_add_subsection(section, subsection)
325 CALL section_release(subsection)
326
327 CALL create_almo_scf_section(subsection)
328 CALL section_add_subsection(section, subsection)
329 CALL section_release(subsection)
330
331 CALL create_kg_section(subsection)
332 CALL section_add_subsection(section, subsection)
333 CALL section_release(subsection)
334
335 CALL create_harris_section(subsection)
336 CALL section_add_subsection(section, subsection)
337 CALL section_release(subsection)
338
339 CALL create_ec_section(subsection)
340 CALL section_add_subsection(section, subsection)
341 CALL section_release(subsection)
342
343 CALL create_exstate_section(subsection)
344 CALL section_add_subsection(section, subsection)
345 CALL section_release(subsection)
346
347 CALL create_admm_section(subsection)
348 CALL section_add_subsection(section, subsection)
349 CALL section_release(subsection)
350
351 CALL create_qs_section(subsection)
352 CALL section_add_subsection(section, subsection)
353 CALL section_release(subsection)
354
355 CALL create_mgrid_section(subsection, create_subsections=.true.)
356 CALL section_add_subsection(section, subsection)
357 CALL section_release(subsection)
358
359 CALL create_xc_section(subsection)
360 CALL section_add_subsection(section, subsection)
361 CALL section_release(subsection)
362
363 CALL create_relativistic_section(subsection)
364 CALL section_add_subsection(section, subsection)
365 CALL section_release(subsection)
366
367 CALL create_sic_section(subsection)
368 CALL section_add_subsection(section, subsection)
369 CALL section_release(subsection)
370
371 CALL create_low_spin_roks_section(subsection)
372 CALL section_add_subsection(section, subsection)
373 CALL section_release(subsection)
374
375 CALL create_efield_section(subsection)
376 CALL section_add_subsection(section, subsection)
377 CALL section_release(subsection)
378
379 CALL create_per_efield_section(subsection)
380 CALL section_add_subsection(section, subsection)
381 CALL section_release(subsection)
382
383 CALL create_ext_pot_section(subsection)
384 CALL section_add_subsection(section, subsection)
385 CALL section_release(subsection)
386
387 CALL create_transport_section(subsection)
388 CALL section_add_subsection(section, subsection)
389 CALL section_release(subsection)
390
391 ! ZMP sections to include the external density or v_xc potential
392 CALL create_ext_den_section(subsection)
393 CALL section_add_subsection(section, subsection)
394 CALL section_release(subsection)
395
396 CALL create_ext_vxc_section(subsection)
397 CALL section_add_subsection(section, subsection)
398 CALL section_release(subsection)
399
400 CALL create_poisson_section(subsection)
401 CALL section_add_subsection(section, subsection)
402 CALL section_release(subsection)
403
404 CALL create_kpoints_section(subsection)
405 CALL section_add_subsection(section, subsection)
406 CALL section_release(subsection)
407
408 CALL create_implicit_solv_section(subsection)
409 CALL section_add_subsection(section, subsection)
410 CALL section_release(subsection)
411
412 CALL create_density_fitting_section(subsection)
413 CALL section_add_subsection(section, subsection)
414 CALL section_release(subsection)
415
416 CALL create_xas_section(subsection)
417 CALL section_add_subsection(section, subsection)
418 CALL section_release(subsection)
419
420 CALL create_xas_tdp_section(subsection)
421 CALL section_add_subsection(section, subsection)
422 CALL section_release(subsection)
423
424 CALL create_localize_section(subsection)
425 CALL section_add_subsection(section, subsection)
426 CALL section_release(subsection)
427
428 CALL create_rtp_section(subsection)
429 CALL section_add_subsection(section, subsection)
430 CALL section_release(subsection)
431
432 CALL create_print_dft_section(subsection)
433 CALL section_add_subsection(section, subsection)
434 CALL section_release(subsection)
435
436 CALL create_sccs_section(subsection)
437 CALL section_add_subsection(section, subsection)
438 CALL section_release(subsection)
439
440 CALL create_active_space_section(subsection)
441 CALL section_add_subsection(section, subsection)
442 CALL section_release(subsection)
443
444 CALL create_dft_smeagol_section(subsection)
445 CALL section_add_subsection(section, subsection)
446 CALL section_release(subsection)
447
448 END SUBROUTINE create_dft_section
449
450! **************************************************************************************************
451!> \brief Implicit Solvation Model
452!> \param section ...
453!> \author tlaino
454! **************************************************************************************************
455 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 NULLIFY (keyword, subsection, print_key)
462 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 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 default_r_val=1.0_dp)
472 CALL section_add_keyword(section, keyword)
473 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 default_i_val=3)
479 CALL section_add_keyword(section, keyword)
480 CALL keyword_release(keyword)
481
482 CALL create_sphere_section(subsection)
483 CALL section_add_subsection(section, subsection)
484 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 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
489 CALL section_add_subsection(section, print_key)
490 CALL section_release(print_key)
491
492 END SUBROUTINE create_implicit_solv_section
493
494! **************************************************************************************************
495!> \brief Create Sphere cavity
496!> \param section ...
497!> \author tlaino
498! **************************************************************************************************
499 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 NULLIFY (keyword, subsection)
506 cpassert(.NOT. ASSOCIATED(section))
507 CALL section_create(section, __location__, name="SPHERE", &
508 description="Treats the implicit solvent environment like a sphere", &
509 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 type_of_var=real_t)
516 CALL section_add_keyword(section, keyword)
517 CALL keyword_release(keyword)
518
519 CALL create_center_section(subsection)
520 CALL section_add_subsection(section, subsection)
521 CALL section_release(subsection)
522
523 END SUBROUTINE create_sphere_section
524
525! **************************************************************************************************
526!> \brief ...
527!> \param section ...
528!> \author tlaino
529! **************************************************************************************************
530 SUBROUTINE create_center_section(section)
531 TYPE(section_type), POINTER :: section
532
533 TYPE(keyword_type), POINTER :: keyword
534
535 NULLIFY (keyword)
536 cpassert(.NOT. ASSOCIATED(section))
537 CALL section_create(section, __location__, name="CENTER", &
538 description="Defines the center of the sphere.", &
539 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 type_of_var=real_t, n_var=3)
545 CALL section_add_keyword(section, keyword)
546 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 type_of_var=integer_t, n_var=-1)
552 CALL section_add_keyword(section, keyword)
553 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 default_i_val=weight_type_unit)
562 CALL section_add_keyword(section, keyword)
563 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 default_l_val=.true.)
570 CALL section_add_keyword(section, keyword)
571 CALL keyword_release(keyword)
572
573 END SUBROUTINE create_center_section
574
575! **************************************************************************************************
576!> \brief ...
577!> \param section ...
578! **************************************************************************************************
579 SUBROUTINE create_admm_section(section)
580 TYPE(section_type), POINTER :: section
581
582 TYPE(keyword_type), POINTER :: keyword
583
584 NULLIFY (keyword)
585 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 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 citations=(/guidon2010, merlot2014/))
606 CALL section_add_keyword(section, keyword)
607 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 default_i_val=do_admm_purify_mo_diag)
625 CALL section_add_keyword(section, keyword)
626 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 default_i_val=do_admm_basis_projection)
642 CALL section_add_keyword(section, keyword)
643 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 default_i_val=do_admm_exch_scaling_none)
654 CALL section_add_keyword(section, keyword)
655 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 default_i_val=do_admm_aux_exch_func_default)
680 CALL section_add_keyword(section, keyword)
681 CALL keyword_release(keyword)
682
683 CALL keyword_create(keyword, __location__, name="optx_a1", &
684 description="OPTX a1 coefficient", &
685 default_r_val=1.05151_dp)
686 CALL section_add_keyword(section, keyword)
687 CALL keyword_release(keyword)
688 CALL keyword_create(keyword, __location__, name="optx_a2", &
689 description="OPTX a2 coefficient", &
690 default_r_val=1.43169_dp)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693 CALL keyword_create(keyword, __location__, name="optx_gamma", &
694 description="OPTX gamma coefficient", &
695 default_r_val=0.006_dp)
696 CALL section_add_keyword(section, keyword)
697 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 n_var=-1, type_of_var=integer_t, repeats=.true.)
703 CALL section_add_keyword(section, keyword)
704 CALL keyword_release(keyword)
705
706 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
707 description="Define accuracy of DBCSR operations", &
708 usage="EPS_FILTER", default_r_val=0.0_dp)
709 CALL section_add_keyword(section, keyword)
710 CALL keyword_release(keyword)
711
712 END SUBROUTINE create_admm_section
713
714! **************************************************************************************************
715!> \brief ...
716!> \param section ...
717! **************************************************************************************************
718 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 NULLIFY (keyword, print_key)
725 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 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 n_var=1, type_of_var=integer_t, default_i_val=3)
736 CALL section_add_keyword(section, keyword)
737 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 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
743 CALL section_add_keyword(section, keyword)
744 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 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
751 CALL section_add_keyword(section, keyword)
752 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 unit_str="angstrom", n_var=-1, type_of_var=real_t)
759 CALL section_add_keyword(section, keyword)
760 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 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
766 CALL section_add_keyword(section, keyword)
767 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 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 default_l_val=.false., lone_keyword_l_val=.true.)
777 CALL section_add_keyword(print_key, keyword)
778 CALL keyword_release(keyword)
779
780 CALL section_add_subsection(section, print_key)
781 CALL section_release(print_key)
782
783 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 SUBROUTINE create_relativistic_section(section)
791 TYPE(section_type), POINTER :: section
792
793 TYPE(keyword_type), POINTER :: keyword
794
795 cpassert(.NOT. ASSOCIATED(section))
796 CALL section_create(section, __location__, name="relativistic", &
797 description="parameters needed and setup for relativistic calculations", &
798 n_keywords=5, n_subsections=0, repeats=.false.)
799
800 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 "Use ZORA method"))
810 CALL section_add_keyword(section, keyword)
811 CALL keyword_release(keyword)
812
813 CALL keyword_create(keyword, __location__, name="DKH_order", &
814 description="The order of the DKH transformation ", &
815 usage="DKH_order 2", default_i_val=2)
816 CALL section_add_keyword(section, keyword)
817 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 enum_i_vals=(/rel_zora_full, rel_zora_mp, rel_sczora_mp/))
827 CALL section_add_keyword(section, keyword)
828 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 "Use atomic blocks"))
838 CALL section_add_keyword(section, keyword)
839 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 usage="z_cutoff 50", default_i_val=1)
844 CALL section_add_keyword(section, keyword)
845 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 enum_i_vals=(/rel_pot_full, rel_pot_erfc/))
852 CALL section_add_keyword(section, keyword)
853 CALL keyword_release(keyword)
854
855 END SUBROUTINE create_relativistic_section
856
857! **************************************************************************************************
858!> \brief creates the KG section
859!> \param section ...
860!> \author Martin Haeufel [2012.07]
861! **************************************************************************************************
862 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 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 citations=(/iannuzzi2006, brelaz1979, andermatt2016/))
874
875 NULLIFY (keyword, subsection, print_key)
876
877 ! add a XC section
878 CALL create_xc_section(subsection)
879 CALL section_add_subsection(section, subsection)
880 CALL section_release(subsection)
881
882 ! add LRI section
883 CALL create_lrigpw_section(subsection)
884 CALL section_add_subsection(section, subsection)
885 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 enum_i_vals=(/kg_color_dsatur, kg_color_greedy/))
895 CALL section_add_keyword(section, keyword)
896 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 enum_i_vals=(/kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none/))
908 CALL section_add_keyword(section, keyword)
909 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 default_c_val="MEDIUM")
915 CALL section_add_keyword(section, keyword)
916 CALL keyword_release(keyword)
917
918 CALL section_create(subsection, __location__, name="PRINT", &
919 description="Print section", &
920 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 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 lone_keyword_l_val=.true.)
932 CALL section_add_keyword(print_key, keyword)
933 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 lone_keyword_l_val=.true.)
941 CALL section_add_keyword(print_key, keyword)
942 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 lone_keyword_l_val=.true.)
950 CALL section_add_keyword(print_key, keyword)
951 CALL keyword_release(keyword)
952
953 CALL section_add_subsection(subsection, print_key)
954 CALL section_release(print_key)
955
956 CALL section_add_subsection(section, subsection)
957 CALL section_release(subsection)
958
959 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 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 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 n_keywords=3, n_subsections=1, repeats=.false.)
978
979 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 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 repeats=.true., n_var=-1, type_of_var=integer_t)
989 CALL section_add_keyword(subsection, keyword)
990 CALL keyword_release(keyword)
991
992 CALL section_add_subsection(section, subsection)
993 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 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 n_var=-1, type_of_var=integer_t)
1007 CALL section_add_keyword(subsection, keyword)
1008 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 n_var=-1, type_of_var=integer_t)
1015 CALL section_add_keyword(subsection, keyword)
1016 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 default_i_val=0) ! this default value is just a flag to get the above
1026 CALL section_add_keyword(subsection, keyword)
1027 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 default_i_val=0)
1033 CALL section_add_keyword(subsection, keyword)
1034 CALL keyword_release(keyword)
1035 CALL section_add_subsection(section, subsection)
1036 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 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 usage="{REAL}", type_of_var=real_t)
1045 CALL section_add_keyword(subsection, keyword)
1046 CALL keyword_release(keyword)
1047 CALL section_add_subsection(section, subsection)
1048 CALL section_release(subsection)
1049
1050 CALL create_print_bsse_section(subsection)
1051 CALL section_add_subsection(section, subsection)
1052 CALL section_release(subsection)
1053
1054 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 SUBROUTINE create_print_bsse_section(section)
1062 TYPE(section_type), POINTER :: section
1063
1064 TYPE(section_type), POINTER :: print_key
1065
1066 cpassert(.NOT. ASSOCIATED(section))
1067 CALL section_create(section, __location__, name="print", &
1068 description="Section of possible print options in BSSE code.", &
1069 n_keywords=0, n_subsections=1, repeats=.false.)
1070
1071 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 print_level=low_print_level, filename="__STD_OUT__")
1075 CALL section_add_subsection(section, print_key)
1076 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 add_last=add_last_numeric, filename="")
1084 CALL section_add_subsection(section, print_key)
1085 CALL section_release(print_key)
1086
1087 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 SUBROUTINE create_rigpw_section(section)
1095 TYPE(section_type), POINTER :: section
1096
1097 cpassert(.NOT. ASSOCIATED(section))
1098 CALL section_create(section, __location__, name="RIGPW", &
1099 description="This section specifies optional parameters for RIGPW.", &
1100 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 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 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 cpassert(.NOT. ASSOCIATED(section))
1144 CALL section_create(section, __location__, name="mgrid", &
1145 description="multigrid information", &
1146 n_keywords=5, n_subsections=1, repeats=.false.)
1147 NULLIFY (keyword)
1148 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1149 description="The number of multigrids to use", &
1150 usage="ngrids 1", default_i_val=4)
1151 CALL section_add_keyword(section, keyword)
1152 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 unit_str="Ry"), n_var=1, unit_str="Ry")
1159 CALL section_add_keyword(section, keyword)
1160 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 usage="progression_factor <integer>", default_r_val=3._dp)
1166 CALL section_add_keyword(section, keyword)
1167 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 lone_keyword_l_val=.true.)
1174 CALL section_add_keyword(section, keyword)
1175 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 lone_keyword_l_val=.true.)
1181 CALL section_add_keyword(section, keyword)
1182 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 unit_str="Ry")
1193 CALL section_add_keyword(section, keyword)
1194 CALL keyword_release(keyword)
1195
1196 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1197 description="Activate a manual setting of the multigrids", &
1198 usage="MULTIGRID_SET", default_l_val=.false.)
1199 CALL section_add_keyword(section, keyword)
1200 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 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 CALL section_add_keyword(section, keyword)
1216 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 unit_str="Ry")
1225 CALL section_add_keyword(section, keyword)
1226 CALL keyword_release(keyword)
1227
1228 IF (create_subsections) THEN
1229 NULLIFY (subsection)
1230 CALL create_rsgrid_section(subsection)
1231 CALL section_add_subsection(section, subsection)
1232 CALL section_release(subsection)
1233
1234 NULLIFY (subsection)
1235 CALL create_interp_section(subsection)
1236 CALL section_add_subsection(section, subsection)
1237 CALL section_release(subsection)
1238 END IF
1239 END SUBROUTINE create_mgrid_section
1240
1241! **************************************************************************************************
1242!> \brief creates the interpolation section
1243!> \param section ...
1244!> \author tlaino
1245! **************************************************************************************************
1246 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 cpassert(.NOT. ASSOCIATED(section))
1253 CALL section_create(section, __location__, name="interpolator", &
1254 description="kind of interpolation used between the multigrids", &
1255 n_keywords=5, n_subsections=0, repeats=.false.)
1256
1257 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 spline3_nopbc_interp, spline3_pbc_interp/))
1266 CALL section_add_keyword(section, keyword)
1267 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 lone_keyword_l_val=.true.)
1274 CALL section_add_keyword(section, keyword)
1275 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 precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1286 CALL section_add_keyword(section, keyword)
1287 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 precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1298 CALL section_add_keyword(section, keyword)
1299 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 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1304 CALL section_add_keyword(section, keyword)
1305 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 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1310 CALL section_add_keyword(section, keyword)
1311 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 usage="max_iter 200", default_i_val=100)
1317 CALL section_add_keyword(section, keyword)
1318 CALL keyword_release(keyword)
1319
1320 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 add_last=add_last_numeric)
1327 CALL section_add_subsection(section, print_key)
1328 CALL section_release(print_key)
1329
1330 END SUBROUTINE create_interp_section
1331
1332! **************************************************************************************************
1333!> \brief creates the sic (self interaction correction) section
1334!> \param section ...
1335!> \author fawzi
1336! **************************************************************************************************
1337 SUBROUTINE create_sic_section(section)
1338 TYPE(section_type), POINTER :: section
1339
1340 TYPE(keyword_type), POINTER :: keyword
1341
1342 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 citations=(/vandevondele2005b, perdew1981, avezac2005/))
1347
1348 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 default_r_val=1.0_dp)
1355 CALL section_add_keyword(section, keyword)
1356 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 default_r_val=1.0_dp)
1363 CALL section_add_keyword(section, keyword)
1364 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 citations=(/vandevondele2005b, perdew1981, avezac2005/))
1380 CALL section_add_keyword(section, keyword)
1381 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 enum_i_vals=(/sic_list_unpaired, sic_list_all/))
1391 CALL section_add_keyword(section, keyword)
1392 CALL keyword_release(keyword)
1393
1394 END SUBROUTINE create_sic_section
1395
1396! **************************************************************************************************
1397!> \brief creates the low spin roks section
1398!> \param section ...
1399!> \author Joost VandeVondele
1400! **************************************************************************************************
1401 SUBROUTINE create_low_spin_roks_section(section)
1402 TYPE(section_type), POINTER :: section
1403
1404 TYPE(keyword_type), POINTER :: keyword
1405
1406 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 n_keywords=6, n_subsections=0, repeats=.false.)
1412
1413 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 n_var=-1, type_of_var=real_t, repeats=.false.)
1419 CALL section_add_keyword(section, keyword)
1420 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 n_var=-1, type_of_var=integer_t, repeats=.true.)
1427 CALL section_add_keyword(section, keyword)
1428 CALL keyword_release(keyword)
1429
1430 END SUBROUTINE create_low_spin_roks_section
1431
1432! **************************************************************************************************
1433!> \brief ...
1434!> \param section ...
1435! **************************************************************************************************
1436 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 NULLIFY (keyword)
1443 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 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 default_i_val=10)
1454 CALL section_add_keyword(section, keyword)
1455 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 default_r_val=1.0e-7_dp)
1461 CALL section_add_keyword(section, keyword)
1462 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 default_i_val=3)
1469 CALL section_add_keyword(section, keyword)
1470 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 "matrix exponential exactly. Only implemented for GWBSE."))
1488 CALL section_add_keyword(section, keyword)
1489 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 default_l_val=.false., lone_keyword_l_val=.true.)
1497 CALL section_add_keyword(section, keyword)
1498 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 default_i_val=0)
1505 CALL section_add_keyword(section, keyword)
1506 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 default_r_val=1.0e-9_dp)
1514 CALL section_add_keyword(section, keyword)
1515 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 "Exponential midpoint propagator"))
1525 CALL section_add_keyword(section, keyword)
1526 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 "use the wavefunction of a real time propagation/ehrenfest run"))
1541 CALL section_add_keyword(section, keyword)
1542 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 default_l_val=.false., lone_keyword_l_val=.true.)
1553 CALL section_add_keyword(section, keyword)
1554 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 default_l_val=.false., lone_keyword_l_val=.true.)
1561 CALL section_add_keyword(section, keyword)
1562 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 default_l_val=.false., lone_keyword_l_val=.true.)
1569 CALL section_add_keyword(section, keyword)
1570 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 default_l_val=.false., lone_keyword_l_val=.true.)
1578 CALL section_add_keyword(section, keyword)
1579 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 default_i_val=use_mom_ref_com)
1594 CALL section_add_keyword(section, keyword)
1595 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 unit_str='bohr')
1604 CALL section_add_keyword(section, keyword)
1605 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 default_l_val=.true., lone_keyword_l_val=.true.)
1612 CALL section_add_keyword(section, keyword)
1613 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 default_l_val=.true., lone_keyword_l_val=.true.)
1620 CALL section_add_keyword(section, keyword)
1621 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 default_l_val=.false., lone_keyword_l_val=.true.)
1630 CALL section_add_keyword(section, keyword)
1631 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 default_l_val=.true., lone_keyword_l_val=.true.)
1642 CALL section_add_keyword(section, keyword)
1643 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 type_of_var=integer_t)
1652 CALL section_add_keyword(section, keyword)
1653 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 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1660 CALL section_add_keyword(section, keyword)
1661 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 default_l_val=.false., lone_keyword_l_val=.true.)
1668 CALL section_add_keyword(section, keyword)
1669 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 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1675 CALL section_add_keyword(section, keyword)
1676 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 usage="ACCURACY_REFINEMENT", default_i_val=100)
1684 CALL section_add_keyword(section, keyword)
1685 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 default_r_val=0.0_dp)
1691 CALL section_add_keyword(section, keyword)
1692 CALL keyword_release(keyword)
1693
1694 NULLIFY (print_section)
1695 CALL section_create(print_section, __location__, name="PRINT", &
1696 description="Section of possible print options for an RTP runs", &
1697 repeats=.false.)
1698
1699 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 print_level=low_print_level, filename="__STD_OUT__")
1703 CALL section_add_subsection(print_section, print_key)
1704 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 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 default_i_val=1)
1718 CALL section_add_keyword(print_key, keyword)
1719 CALL keyword_release(keyword)
1720 CALL section_add_subsection(print_section, print_key)
1721 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 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 default_i_val=1)
1734 CALL section_add_keyword(print_key, keyword)
1735 CALL keyword_release(keyword)
1736 CALL section_add_subsection(print_section, print_key)
1737 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 filename="applied_field")
1746 CALL section_add_subsection(print_section, print_key)
1747 CALL section_release(print_key)
1748
1749 CALL create_projection_rtp_section(print_key)
1750 CALL section_add_subsection(print_section, print_key)
1751 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 filename="rtp_j_int")
1760 CALL section_add_subsection(print_section, print_key)
1761 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 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 default_i_val=1)
1773 CALL section_add_keyword(print_key, keyword)
1774 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 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1780 CALL section_add_keyword(print_key, keyword)
1781 CALL keyword_release(keyword)
1782
1783 CALL section_add_subsection(print_section, print_key)
1784 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 filename="rho")
1793 CALL section_add_subsection(print_section, print_key)
1794 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 filename="__STD_OUT__")
1803 CALL section_add_subsection(print_section, print_key)
1804 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 filename="MOMENTS_FT")
1814 CALL section_add_subsection(print_section, print_key)
1815 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 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 type_of_var=integer_t, default_i_vals=(/1, 1/), n_var=2, usage="ELEMENT 1 1", repeats=.true.)
1833 CALL section_add_keyword(print_key, keyword)
1834 CALL keyword_release(keyword)
1835 CALL section_add_subsection(print_section, print_key)
1836 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 filename="rtp")
1845 CALL section_add_subsection(print_section, print_key)
1846 CALL section_release(print_key)
1847
1848 CALL section_add_subsection(section, print_section)
1849 CALL section_release(print_section)
1850
1851 NULLIFY (subsection)
1852 CALL create_rtbse_section(subsection)
1853 CALL section_add_subsection(section, subsection)
1854 CALL section_release(subsection)
1855
1856 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 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 NULLIFY (keyword)
1869 NULLIFY (subsection)
1870 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 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 "Use RT-BSE for Green's function propagation"))
1892 CALL section_add_keyword(section, keyword)
1893 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 "Use G0W0 Hamiltonian for Green's function propagation"))
1905 CALL section_add_keyword(section, keyword)
1906 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 default_r_val=-1.0_dp/femtoseconds)
1921 CALL section_add_keyword(section, keyword)
1922 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 default_r_val=0.0_dp)
1931 CALL section_add_keyword(section, keyword)
1932 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=é"Options for the Pad 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 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 default_r_val=0.0_dp)
1947 CALL section_add_keyword(subsection, keyword)
1948 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 default_r_val=100.0_dp/evolt)
1955 CALL section_add_keyword(subsection, keyword)
1956 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 default_r_val=0.02_dp/evolt)
1963 CALL section_add_keyword(subsection, keyword)
1964 CALL keyword_release(keyword)
1965
1966 CALL keyword_create(keyword, __location__, name="FIT_E_MIN", &
1967 description=é"Minimum energy to be used in the fitting of Pad approximants. "// &
1968 é"Can be used to restrict the number of Pad parameters. "// &
1969 "When not present, takes the value of E_MIN.", &
1970 unit_str="eV", &
1971 type_of_var=real_t, &
1972 default_r_val=0.0_dp)
1973 CALL section_add_keyword(subsection, keyword)
1974 CALL keyword_release(keyword)
1975
1976 CALL keyword_create(keyword, __location__, name="FIT_E_MAX", &
1977 description=é"Maximum energy to be used in the fitting of Pad approximants. "// &
1978 é"Can be used to restrict the number of Pad 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 default_r_val=-1.0_dp/evolt)
1984 CALL section_add_keyword(subsection, keyword)
1985 CALL keyword_release(keyword)
1986
1987 CALL section_add_subsection(section, subsection)
1988 CALL section_release(subsection)
1989
1990 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 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 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 repeats=.false.)
2016
2017 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 lone_keyword_l_val=.true.)
2025 CALL section_add_keyword(section, keyword)
2026 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 unit_str="mN/m")
2038 CALL section_add_keyword(section, keyword)
2039 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 unit_str="GPa")
2051 CALL section_add_keyword(section, keyword)
2052 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 default_r_val=2.0e-5_dp)
2062 CALL section_add_keyword(section, keyword)
2063 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 "7-point stencil central differences"))
2081 CALL section_add_keyword(section, keyword)
2082 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 usage="RELATIVE_PERMITTIVITY 78.36")
2093 CALL section_add_keyword(section, keyword)
2094 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 usage="EPS_ITER 1.0E-7")
2106 CALL section_add_keyword(section, keyword)
2107 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 usage="EPS_SCF 1.0E-2")
2118 CALL section_add_keyword(section, keyword)
2119 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 unit_str="mN/m")
2132 CALL section_add_keyword(section, keyword)
2133 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 usage="MAX_ITER 50")
2144 CALL section_add_keyword(section, keyword)
2145 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 "Smoothing function proposed by Fattebert and Gygi"))
2156 CALL section_add_keyword(section, keyword)
2157 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 usage="MIXING 0.2")
2168 CALL section_add_keyword(section, keyword)
2169 CALL keyword_release(keyword)
2170
2171 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 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 usage="RHO_MAX 0.01")
2190 CALL section_add_keyword(subsection, keyword)
2191 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 usage="RHO_MIN 0.0003")
2201 CALL section_add_keyword(subsection, keyword)
2202 CALL keyword_release(keyword)
2203
2204 CALL section_add_subsection(section, subsection)
2205 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 repeats=.false.)
2215
2216 CALL keyword_create(keyword, __location__, &
2217 name="BETA", &
2218 description="Parameter &beta; 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 usage="BETA 1.3")
2224 CALL section_add_keyword(subsection, keyword)
2225 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 usage="RHO_ZERO 0.0004")
2237 CALL section_add_keyword(subsection, keyword)
2238 CALL keyword_release(keyword)
2239
2240 CALL section_add_subsection(section, subsection)
2241 CALL section_release(subsection)
2242
2243 END SUBROUTINE create_sccs_section
2244
2245END MODULE input_cp2k_dft
string_utilities::s2a
Definition string_utilities.F:49
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::basis_sort_default
integer, parameter, public basis_sort_default
Definition basis_set_types.F:66
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2005b
integer, save, public vandevondele2005b
Definition bibliography.F:36
bibliography::blochl1995
integer, save, public blochl1995
Definition bibliography.F:36
bibliography::guidon2010
integer, save, public guidon2010
Definition bibliography.F:36
bibliography::bengtsson1999
integer, save, public bengtsson1999
Definition bibliography.F:36
bibliography::kunert2003
integer, save, public kunert2003
Definition bibliography.F:36
bibliography::yin2017
integer, save, public yin2017
Definition bibliography.F:36
bibliography::avezac2005
integer, save, public avezac2005
Definition bibliography.F:36
bibliography::andreussi2012
integer, save, public andreussi2012
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
bibliography::fattebert2002
integer, save, public fattebert2002
Definition bibliography.F:36
bibliography::andermatt2016
integer, save, public andermatt2016
Definition bibliography.F:36
bibliography::merlot2014
integer, save, public merlot2014
Definition bibliography.F:36
bibliography::perdew1981
integer, save, public perdew1981
Definition bibliography.F:36
bibliography::brelaz1979
integer, save, public brelaz1979
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_spline_utils
utils to manipulate splines on the regular grid of a pw
Definition cp_spline_utils.F:14
cp_spline_utils::pw_interp
integer, parameter, public pw_interp
Definition cp_spline_utils.F:38
cp_spline_utils::spline3_nopbc_interp
integer, parameter, public spline3_nopbc_interp
Definition cp_spline_utils.F:38
cp_spline_utils::spline3_pbc_interp
integer, parameter, public spline3_pbc_interp
Definition cp_spline_utils.F:38
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:497
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:575
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:570
input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:925
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:855
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:931
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:870
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:609
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:925
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:855
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:497
input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:615
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:855
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:497
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:122
input_constants::use_restart_wfn
integer, parameter, public use_restart_wfn
Definition input_constants.F:935
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:855
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:864
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:893
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1153
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:870
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:885
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:575
input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:931
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1153
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1153
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:570
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1198
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:870
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:609
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:893
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:935
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:885
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:606
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:864
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1153
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:864
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:870
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:855
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:893
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1150
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:870
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:885
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:870
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1150
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:870
input_constants::weight_type_unit
integer, parameter, public weight_type_unit
Definition input_constants.F:70
input_constants::rtp_method_bse
integer, parameter, public rtp_method_bse
Definition input_constants.F:944
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:885
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:864
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:606
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:855
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1194
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:612
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1198
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:612
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:612
input_constants::weight_type_mass
integer, parameter, public weight_type_mass
Definition input_constants.F:70
input_constants::use_rt_restart
integer, parameter, public use_rt_restart
Definition input_constants.F:935
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:925
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1198
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:497
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::rel_pot_erfc
integer, parameter, public rel_pot_erfc
Definition input_constants.F:615
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:944
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:606
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:947
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:925
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:855
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:931
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:570
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:570
input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:947
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1198
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:609
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:885
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1194
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:570
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:882
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:925
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:885
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:882
input_constants::real_time_propagation
integer, parameter, public real_time_propagation
Definition input_constants.F:122
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:153
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:870
input_constants::slater
integer, parameter, public slater
Definition input_constants.F:153
input_cp2k_almo
input for the ALMO SCF section
Definition input_cp2k_almo.F:12
input_cp2k_almo::create_almo_scf_section
subroutine, public create_almo_scf_section(section)
create the almo scf section
Definition input_cp2k_almo.F:66
input_cp2k_as
function that build the active space section of the input
Definition input_cp2k_as.F:15
input_cp2k_as::create_active_space_section
subroutine, public create_active_space_section(section)
Create CP2K input section for the calculation of an active space Hamiltonian.
Definition input_cp2k_as.F:62
input_cp2k_dft
function that build the dft section of the input
Definition input_cp2k_dft.F:14
input_cp2k_dft::create_bsse_section
subroutine, public create_bsse_section(section)
Create the BSSE section for counterpoise correction.
Definition input_cp2k_dft.F:967
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1137
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:120
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1247
input_cp2k_ec
function that build the dft section of the input
Definition input_cp2k_ec.F:14
input_cp2k_ec::create_ec_section
subroutine, public create_ec_section(section)
creates the ENERGY CORRECTION section
Definition input_cp2k_ec.F:63
input_cp2k_exstate
Excited state input section.
Definition input_cp2k_exstate.F:14
input_cp2k_exstate::create_exstate_section
subroutine, public create_exstate_section(section)
creates the EXCITED ENERGY section
Definition input_cp2k_exstate.F:43
input_cp2k_external
function that build the input sections for external [potential, density VXC]
Definition input_cp2k_external.F:15
input_cp2k_external::create_ext_pot_section
subroutine, public create_ext_pot_section(section)
Creates the section for applying an electrostatic external potential.
Definition input_cp2k_external.F:52
input_cp2k_external::create_ext_vxc_section
subroutine, public create_ext_vxc_section(section)
ZMP Creates the section for creating the external v_xc.
Definition input_cp2k_external.F:247
input_cp2k_external::create_ext_den_section
subroutine, public create_ext_den_section(section)
ZMP Creates the section for reading user supplied external density.
Definition input_cp2k_external.F:183
input_cp2k_field
function that build the field section of the input
Definition input_cp2k_field.F:14
input_cp2k_field::create_efield_section
subroutine, public create_efield_section(section)
creates the section for time dependent nonperiodic fields
Definition input_cp2k_field.F:148
input_cp2k_field::create_per_efield_section
subroutine, public create_per_efield_section(section)
creates the section for static periodic fields
Definition input_cp2k_field.F:52
input_cp2k_harris
Harris input section.
Definition input_cp2k_harris.F:11
input_cp2k_harris::create_harris_section
subroutine, public create_harris_section(section)
creates the HARRIS_METHOD section
Definition input_cp2k_harris.F:39
input_cp2k_kpoints
function that build the kpoints section of the input
Definition input_cp2k_kpoints.F:14
input_cp2k_kpoints::create_kpoints_section
subroutine, public create_kpoints_section(section)
Creates the Kpoints section SECTION: &kpoint... &end SCHEME [None, Gamma, Monkhorst-Pack,...
Definition input_cp2k_kpoints.F:63
input_cp2k_loc
Definition input_cp2k_loc.F:7
input_cp2k_loc::create_localize_section
subroutine, public create_localize_section(section)
parameters fo the localization of wavefunctions
Definition input_cp2k_loc.F:53
input_cp2k_ls
input for the linear scaling (LS) section
Definition input_cp2k_ls.F:12
input_cp2k_ls::create_ls_scf_section
subroutine, public create_ls_scf_section(section)
creates the linear scaling scf section
Definition input_cp2k_ls.F:59
input_cp2k_poisson
function that build the poisson section of the input
Definition input_cp2k_poisson.F:14
input_cp2k_poisson::create_poisson_section
subroutine, public create_poisson_section(section)
Creates the Poisson section.
Definition input_cp2k_poisson.F:104
input_cp2k_print_dft
function that build the print section of the dft input
Definition input_cp2k_print_dft.F:15
input_cp2k_print_dft::create_print_dft_section
subroutine, public create_print_dft_section(section)
Create the print dft section.
Definition input_cp2k_print_dft.F:183
input_cp2k_projection_rtp
function that builds the projection of MO in RTP section of the input
Definition input_cp2k_projection_rtp.F:12
input_cp2k_projection_rtp::create_projection_rtp_section
subroutine, public create_projection_rtp_section(section)
creates the section for time dependent projection of the MOs
Definition input_cp2k_projection_rtp.F:43
input_cp2k_qs
function that build the QS section of the input
Definition input_cp2k_qs.F:15
input_cp2k_qs::create_qs_section
subroutine, public create_qs_section(section)
creates the input section for the qs part
Definition input_cp2k_qs.F:78
input_cp2k_qs::create_lrigpw_section
subroutine, public create_lrigpw_section(section)
input section for optional parameters for LRIGPW LRI: local resolution of identity
Definition input_cp2k_qs.F:703
input_cp2k_rsgrid
Definition input_cp2k_rsgrid.F:13
input_cp2k_rsgrid::create_rsgrid_section
subroutine, public create_rsgrid_section(section)
...
Definition input_cp2k_rsgrid.F:44
input_cp2k_scf
function that build the scf section of the input
Definition input_cp2k_scf.F:15
input_cp2k_scf::create_scf_section
subroutine, public create_scf_section(section)
creates the structure of the section with the DFT SCF parameters
Definition input_cp2k_scf.F:85
input_cp2k_smeagol
Functions that build SMEAGOL input section.
Definition input_cp2k_smeagol.F:14
input_cp2k_smeagol::create_dft_smeagol_section
subroutine, public create_dft_smeagol_section(section)
Create SMEAGOL input section.
Definition input_cp2k_smeagol.F:63
input_cp2k_transport
input section for NEGF based quantum transport calculations (integration with the quantum transport c...
Definition input_cp2k_transport.F:16
input_cp2k_transport::create_transport_section
subroutine, public create_transport_section(section)
creates the TRANSPORT section
Definition input_cp2k_transport.F:55
input_cp2k_xas
function that build the XAS section of the input
Definition input_cp2k_xas.F:15
input_cp2k_xas::create_xas_section
subroutine, public create_xas_section(section)
makes the input section for core-level spectroscopy simulations
Definition input_cp2k_xas.F:67
input_cp2k_xas::create_xas_tdp_section
subroutine, public create_xas_tdp_section(section)
makes the input section for core-level spectroscopy simulations using linear response TDDFT
Definition input_cp2k_xas.F:373
input_cp2k_xc
function that build the xc section of the input
Definition input_cp2k_xc.F:14
input_cp2k_xc::create_xc_section
subroutine, public create_xc_section(section)
creates the input section for the xc part
Definition input_cp2k_xc.F:1285
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::femtoseconds
real(kind=dp), parameter, public femtoseconds
Definition physcon.F:153
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
pw_spline_utils
different utils that are useful to manipulate splines on the regular grid of a pw
Definition pw_spline_utils.F:18
pw_spline_utils::precond_spl3_3
integer, parameter, public precond_spl3_3
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint
integer, parameter, public precond_spl3_aint
Definition pw_spline_utils.F:44
pw_spline_utils::no_precond
integer, parameter, public no_precond
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_2
integer, parameter, public precond_spl3_2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_aint2
integer, parameter, public precond_spl3_aint2
Definition pw_spline_utils.F:44
pw_spline_utils::precond_spl3_1
integer, parameter, public precond_spl3_1
Definition pw_spline_utils.F:44
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102