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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: femtoseconds
92 USE pw_spline_utils, ONLY: no_precond,&
93 precond_spl3_1,&
94 precond_spl3_2,&
95 precond_spl3_3,&
96 precond_spl3_aint,&
97 precond_spl3_aint2
98 USE string_utilities, ONLY: s2a
99#include "./base/base_uses.f90"
100
101 IMPLICIT NONE
102 PRIVATE
103
104 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
105
106 PUBLIC :: create_dft_section
107 PUBLIC :: create_bsse_section
108 PUBLIC :: create_interp_section
109 PUBLIC :: create_mgrid_section
110
111CONTAINS
112
113! **************************************************************************************************
114!> \brief creates the dft section
115!> \param section the section to be created
116!> \author fawzi
117! **************************************************************************************************
118 SUBROUTINE create_dft_section(section)
119 TYPE(section_type), POINTER :: section
120
121 TYPE(keyword_type), POINTER :: keyword
122 TYPE(section_type), POINTER :: subsection
123
124 cpassert(.NOT. ASSOCIATED(section))
125 CALL section_create(section, __location__, name="DFT", &
126 description="Parameter needed by LCAO DFT programs", &
127 n_keywords=3, n_subsections=4, repeats=.false.)
128
129 NULLIFY (keyword)
130 CALL keyword_create(keyword, __location__, name="BASIS_SET_FILE_NAME", &
131 description="Name of the basis set file, may include a path", &
132 usage="BASIS_SET_FILE_NAME <FILENAME>", &
133 type_of_var=lchar_t, repeats=.true., &
134 default_lc_val="BASIS_SET", n_var=1)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL keyword_create(keyword, __location__, name="POTENTIAL_FILE_NAME", &
139 description="Name of the pseudo potential file, may include a path", &
140 usage="POTENTIAL_FILE_NAME <FILENAME>", &
141 default_lc_val="POTENTIAL")
142 CALL section_add_keyword(section, keyword)
143 CALL keyword_release(keyword)
144
145 CALL keyword_create(keyword, __location__, name="WFN_RESTART_FILE_NAME", &
146 variants=(/"RESTART_FILE_NAME"/), &
147 description="Name of the wavefunction restart file, may include a path."// &
148 " If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
149 usage="WFN_RESTART_FILE_NAME <FILENAME>", &
150 type_of_var=lchar_t)
151 CALL section_add_keyword(section, keyword)
152 CALL keyword_release(keyword)
153
154 CALL keyword_create(keyword, __location__, &
155 name="UKS", &
156 variants=s2a("UNRESTRICTED_KOHN_SHAM", &
157 "LSD", &
158 "SPIN_POLARIZED"), &
159 description="Requests a spin-polarized calculation using alpha "// &
160 "and beta orbitals, i.e. no spin restriction is applied", &
161 usage="LSD", &
162 default_l_val=.false., &
163 lone_keyword_l_val=.true.)
164 CALL section_add_keyword(section, keyword)
165 CALL keyword_release(keyword)
166 CALL keyword_create(keyword, __location__, &
167 name="ROKS", &
168 variants=(/"RESTRICTED_OPEN_KOHN_SHAM"/), &
169 description="Requests a restricted open Kohn-Sham calculation", &
170 usage="ROKS", &
171 default_l_val=.false., &
172 lone_keyword_l_val=.true.)
173 CALL section_add_keyword(section, keyword)
174 CALL keyword_release(keyword)
175 CALL keyword_create(keyword, __location__, &
176 name="MULTIPLICITY", &
177 variants=(/"MULTIP"/), &
178 description="Two times the total spin plus one. "// &
179 "Specify 3 for a triplet, 4 for a quartet, "// &
180 "and so on. Default is 1 (singlet) for an "// &
181 "even number and 2 (doublet) for an odd number "// &
182 "of electrons.", &
183 usage="MULTIPLICITY 3", &
184 default_i_val=0) ! this default value is just a flag to get the above
185 CALL section_add_keyword(section, keyword)
186 CALL keyword_release(keyword)
187 CALL keyword_create(keyword, __location__, name="CHARGE", &
188 description="The total charge of the system", &
189 usage="CHARGE -1", &
190 default_i_val=0)
191 CALL section_add_keyword(section, keyword)
192 CALL keyword_release(keyword)
193
194 CALL keyword_create(keyword, __location__, &
195 name="PLUS_U_METHOD", &
196 description="Method employed for the calculation of the DFT+U contribution", &
197 repeats=.false., &
198 enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
199 enum_i_vals=(/plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges/), &
200 enum_desc=s2a("Method based on Lowdin population analysis "// &
201 "(computationally expensive, since the diagonalization of the "// &
202 "overlap matrix is required, but possibly more robust than Mulliken)", &
203 "Method based on Mulliken population analysis using the net AO and "// &
204 "overlap populations (computationally cheap method)", &
205 "Method based on Mulliken gross orbital populations (GOP)"), &
206 n_var=1, &
207 default_i_val=plus_u_mulliken, &
208 usage="PLUS_U_METHOD Lowdin")
209 CALL section_add_keyword(section, keyword)
210 CALL keyword_release(keyword)
211
212 CALL keyword_create(keyword, __location__, &
213 name="RELAX_MULTIPLICITY", &
214 variants=(/"RELAX_MULTIP"/), &
215 description="Tolerance in Hartrees. Do not enforce the occupation "// &
216 "of alpha and beta MOs due to the initially "// &
217 "defined multiplicity, but rather follow the Aufbau principle. "// &
218 "A value greater than zero activates this option. "// &
219 "Larger tolerance values increase the probability for a spin flip. "// &
220 "This option is only valid for unrestricted (i.e. spin polarised) "// &
221 "Kohn-Sham (UKS) calculations.", &
222 usage="RELAX_MULTIPLICITY 0.00001", &
223 repeats=.false., &
224 default_r_val=0.0_dp)
225 CALL section_add_keyword(section, keyword)
226 CALL keyword_release(keyword)
227
228 CALL keyword_create(keyword, __location__, name="SUBCELLS", &
229 description="Read the grid size for subcell generation in the construction of "// &
230 "neighbor lists.", usage="SUBCELLS 1.5", &
231 n_var=1, default_r_val=2.0_dp)
232 CALL section_add_keyword(section, keyword)
233 CALL keyword_release(keyword)
234
235 CALL keyword_create(keyword, __location__, name="AUTO_BASIS", &
236 description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
237 "Options={small,medium,large,huge}", &
238 usage="AUTO_BASIS {basis_type} {basis_size}", &
239 type_of_var=char_t, repeats=.true., n_var=-1, default_c_vals=(/"X", "X"/))
240 CALL section_add_keyword(section, keyword)
241 CALL keyword_release(keyword)
242
243 CALL keyword_create(keyword, __location__, &
244 name="SURFACE_DIPOLE_CORRECTION", &
245 variants=s2a("SURFACE_DIPOLE", &
246 "SURF_DIP"), &
247 description="For slab calculations with asymmetric geometries, activate the correction of "// &
248 "the electrostatic potential with "// &
249 "by compensating for the surface dipole. Implemented only for slabs with normal "// &
250 "parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR", &
251 usage="SURF_DIP", &
252 default_l_val=.false., &
253 lone_keyword_l_val=.true., &
254 citations=(/bengtsson1999/))
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 CALL keyword_create(keyword, __location__, &
259 name="SURF_DIP_DIR", &
260 description="Cartesian axis parallel to surface normal.", &
261 enum_c_vals=s2a("X", "Y", "Z"), &
262 enum_i_vals=(/1, 2, 3/), &
263 enum_desc=s2a("Along x", "Along y", "Along z"), &
264 n_var=1, &
265 default_i_val=3, &
266 usage="SURF_DIP_DIR Z")
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 CALL keyword_create(keyword, __location__, &
271 name="SURF_DIP_POS", &
272 description="This keyword assigns an user defined position in Angstroms "// &
273 "in the direction normal to the surface (given by SURF_DIP_DIR). "// &
274 "The default value is -1.0_dp which appplies the correction at a position "// &
275 "that has minimum electron density on the grid.", &
276 usage="SURF_DIP_POS -1.0_dp", &
277 default_r_val=-1.0_dp)
278 CALL section_add_keyword(section, keyword)
279 CALL keyword_release(keyword)
280
281 CALL keyword_create(keyword, __location__, &
282 name="SURF_DIP_SWITCH", &
283 description="WARNING: Experimental feature under development that will help the "// &
284 "user to switch parameters to facilitate SCF convergence. In its current form the "// &
285 "surface dipole correction is switched off if the calculation does not converge in "// &
286 "(0.5*MAX_SCF + 1) outer_scf steps. "// &
287 "The default value is .FALSE.", &
288 usage="SURF_DIP_SWITCH .TRUE.", &
289 default_l_val=.false., &
290 lone_keyword_l_val=.true.)
291 CALL section_add_keyword(section, keyword)
292 CALL keyword_release(keyword)
293
294 CALL keyword_create(keyword, __location__, &
295 name="CORE_CORR_DIP", &
296 description="If the total CORE_CORRECTION is non-zero and surface dipole "// &
297 "correction is switched on, presence of this keyword will adjust electron "// &
298 "density via MO occupation to reflect the total CORE_CORRECTION. "// &
299 "The default value is .FALSE.", &
300 usage="CORE_CORR_DIP .TRUE.", &
301 default_l_val=.false., &
302 lone_keyword_l_val=.true.)
303 CALL section_add_keyword(section, keyword)
304 CALL keyword_release(keyword)
305
306 CALL keyword_create(keyword, __location__, &
307 name="SORT_BASIS", &
308 description="Sort basis sets according to a certain criterion. ", &
309 enum_c_vals=s2a("DEFAULT", "EXP"), &
310 enum_i_vals=(/basis_sort_default, basis_sort_zet/), &
311 enum_desc=s2a("don't sort", "sort w.r.t. exponent"), &
312 default_i_val=basis_sort_default, &
313 usage="SORT_BASIS EXP")
314 CALL section_add_keyword(section, keyword)
315 CALL keyword_release(keyword)
316
317 NULLIFY (subsection)
318 CALL create_scf_section(subsection)
319 CALL section_add_subsection(section, subsection)
320 CALL section_release(subsection)
321
322 CALL create_ls_scf_section(subsection)
323 CALL section_add_subsection(section, subsection)
324 CALL section_release(subsection)
325
326 CALL create_almo_scf_section(subsection)
327 CALL section_add_subsection(section, subsection)
328 CALL section_release(subsection)
329
330 CALL create_kg_section(subsection)
331 CALL section_add_subsection(section, subsection)
332 CALL section_release(subsection)
333
334 CALL create_harris_section(subsection)
335 CALL section_add_subsection(section, subsection)
336 CALL section_release(subsection)
337
338 CALL create_ec_section(subsection)
339 CALL section_add_subsection(section, subsection)
340 CALL section_release(subsection)
341
342 CALL create_exstate_section(subsection)
343 CALL section_add_subsection(section, subsection)
344 CALL section_release(subsection)
345
346 CALL create_admm_section(subsection)
347 CALL section_add_subsection(section, subsection)
348 CALL section_release(subsection)
349
350 CALL create_qs_section(subsection)
351 CALL section_add_subsection(section, subsection)
352 CALL section_release(subsection)
353
354 CALL create_mgrid_section(subsection, create_subsections=.true.)
355 CALL section_add_subsection(section, subsection)
356 CALL section_release(subsection)
357
358 CALL create_xc_section(subsection)
359 CALL section_add_subsection(section, subsection)
360 CALL section_release(subsection)
361
362 CALL create_relativistic_section(subsection)
363 CALL section_add_subsection(section, subsection)
364 CALL section_release(subsection)
365
366 CALL create_sic_section(subsection)
367 CALL section_add_subsection(section, subsection)
368 CALL section_release(subsection)
369
370 CALL create_low_spin_roks_section(subsection)
371 CALL section_add_subsection(section, subsection)
372 CALL section_release(subsection)
373
374 CALL create_efield_section(subsection)
375 CALL section_add_subsection(section, subsection)
376 CALL section_release(subsection)
377
378 CALL create_per_efield_section(subsection)
379 CALL section_add_subsection(section, subsection)
380 CALL section_release(subsection)
381
382 CALL create_ext_pot_section(subsection)
383 CALL section_add_subsection(section, subsection)
384 CALL section_release(subsection)
385
386 CALL create_transport_section(subsection)
387 CALL section_add_subsection(section, subsection)
388 CALL section_release(subsection)
389
390 ! ZMP sections to include the external density or v_xc potential
391 CALL create_ext_den_section(subsection)
392 CALL section_add_subsection(section, subsection)
393 CALL section_release(subsection)
394
395 CALL create_ext_vxc_section(subsection)
396 CALL section_add_subsection(section, subsection)
397 CALL section_release(subsection)
398
399 CALL create_poisson_section(subsection)
400 CALL section_add_subsection(section, subsection)
401 CALL section_release(subsection)
402
403 CALL create_kpoints_section(subsection)
404 CALL section_add_subsection(section, subsection)
405 CALL section_release(subsection)
406
407 CALL create_implicit_solv_section(subsection)
408 CALL section_add_subsection(section, subsection)
409 CALL section_release(subsection)
410
411 CALL create_density_fitting_section(subsection)
412 CALL section_add_subsection(section, subsection)
413 CALL section_release(subsection)
414
415 CALL create_xas_section(subsection)
416 CALL section_add_subsection(section, subsection)
417 CALL section_release(subsection)
418
419 CALL create_xas_tdp_section(subsection)
420 CALL section_add_subsection(section, subsection)
421 CALL section_release(subsection)
422
423 CALL create_localize_section(subsection)
424 CALL section_add_subsection(section, subsection)
425 CALL section_release(subsection)
426
427 CALL create_rtp_section(subsection)
428 CALL section_add_subsection(section, subsection)
429 CALL section_release(subsection)
430
431 CALL create_print_dft_section(subsection)
432 CALL section_add_subsection(section, subsection)
433 CALL section_release(subsection)
434
435 CALL create_sccs_section(subsection)
436 CALL section_add_subsection(section, subsection)
437 CALL section_release(subsection)
438
439 CALL create_active_space_section(subsection)
440 CALL section_add_subsection(section, subsection)
441 CALL section_release(subsection)
442
443 CALL create_dft_smeagol_section(subsection)
444 CALL section_add_subsection(section, subsection)
445 CALL section_release(subsection)
446
447 END SUBROUTINE create_dft_section
448
449! **************************************************************************************************
450!> \brief Implicit Solvation Model
451!> \param section ...
452!> \author tlaino
453! **************************************************************************************************
454 SUBROUTINE create_implicit_solv_section(section)
455 TYPE(section_type), POINTER :: section
456
457 TYPE(keyword_type), POINTER :: keyword
458 TYPE(section_type), POINTER :: print_key, subsection
459
460 NULLIFY (keyword, subsection, print_key)
461 cpassert(.NOT. ASSOCIATED(section))
462 CALL section_create(section, __location__, name="SCRF", &
463 description="Adds an implicit solvation model to the DFT calculation."// &
464 " Know also as Self Consistent Reaction Field.", &
465 n_keywords=0, n_subsections=0, repeats=.false.)
466
467 CALL keyword_create(keyword, __location__, name="EPS_OUT", &
468 description="Value of the dielectric constant outside the sphere", &
469 usage="EPS_OUT <REAL>", &
470 default_r_val=1.0_dp)
471 CALL section_add_keyword(section, keyword)
472 CALL keyword_release(keyword)
473
474 CALL keyword_create(keyword, __location__, name="LMAX", &
475 description="Maximum value of L used in the multipole expansion", &
476 usage="LMAX <INTEGER>", &
477 default_i_val=3)
478 CALL section_add_keyword(section, keyword)
479 CALL keyword_release(keyword)
480
481 CALL create_sphere_section(subsection)
482 CALL section_add_subsection(section, subsection)
483 CALL section_release(subsection)
484
485 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
486 description="Controls the printing basic info about the method", &
487 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
488 CALL section_add_subsection(section, print_key)
489 CALL section_release(print_key)
490
491 END SUBROUTINE create_implicit_solv_section
492
493! **************************************************************************************************
494!> \brief Create Sphere cavity
495!> \param section ...
496!> \author tlaino
497! **************************************************************************************************
498 SUBROUTINE create_sphere_section(section)
499 TYPE(section_type), POINTER :: section
500
501 TYPE(keyword_type), POINTER :: keyword
502 TYPE(section_type), POINTER :: subsection
503
504 NULLIFY (keyword, subsection)
505 cpassert(.NOT. ASSOCIATED(section))
506 CALL section_create(section, __location__, name="SPHERE", &
507 description="Treats the implicit solvent environment like a sphere", &
508 n_keywords=0, n_subsections=0, repeats=.false.)
509
510 CALL keyword_create(keyword, __location__, name="RADIUS", &
511 description="Value of the spherical cavity in the dielectric medium", &
512 usage="RADIUS <REAL>", &
513 unit_str="angstrom", &
514 type_of_var=real_t)
515 CALL section_add_keyword(section, keyword)
516 CALL keyword_release(keyword)
517
518 CALL create_center_section(subsection)
519 CALL section_add_subsection(section, subsection)
520 CALL section_release(subsection)
521
522 END SUBROUTINE create_sphere_section
523
524! **************************************************************************************************
525!> \brief ...
526!> \param section ...
527!> \author tlaino
528! **************************************************************************************************
529 SUBROUTINE create_center_section(section)
530 TYPE(section_type), POINTER :: section
531
532 TYPE(keyword_type), POINTER :: keyword
533
534 NULLIFY (keyword)
535 cpassert(.NOT. ASSOCIATED(section))
536 CALL section_create(section, __location__, name="CENTER", &
537 description="Defines the center of the sphere.", &
538 n_keywords=0, n_subsections=0, repeats=.false.)
539 CALL keyword_create(keyword, __location__, name="XYZ", &
540 description="Coordinates of the center of the sphere", &
541 usage="XYZ <REAL> <REAL> <REAL>", &
542 unit_str="angstrom", &
543 type_of_var=real_t, n_var=3)
544 CALL section_add_keyword(section, keyword)
545 CALL keyword_release(keyword)
546
547 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
548 description="Defines a list of atoms to define the center of the sphere", &
549 usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
550 type_of_var=integer_t, n_var=-1)
551 CALL section_add_keyword(section, keyword)
552 CALL keyword_release(keyword)
553
554 CALL keyword_create(keyword, __location__, name="WEIGHT_TYPE", &
555 description="Defines the weight used to define the center of the sphere"// &
556 " (if ATOM_LIST is provided)", &
557 usage="WEIGHT_TYPE (UNIT|MASS)", &
558 enum_c_vals=(/"UNIT", "MASS"/), &
559 enum_i_vals=(/weight_type_unit, weight_type_mass/), &
560 default_i_val=weight_type_unit)
561 CALL section_add_keyword(section, keyword)
562 CALL keyword_release(keyword)
563
564 CALL keyword_create(keyword, __location__, name="FIXED", &
565 description="Specify if the center of the sphere should be fixed or"// &
566 " allowed to move", &
567 usage="FIXED <LOGICAL>", &
568 default_l_val=.true.)
569 CALL section_add_keyword(section, keyword)
570 CALL keyword_release(keyword)
571
572 END SUBROUTINE create_center_section
573
574! **************************************************************************************************
575!> \brief ...
576!> \param section ...
577! **************************************************************************************************
578 SUBROUTINE create_admm_section(section)
579 TYPE(section_type), POINTER :: section
580
581 TYPE(keyword_type), POINTER :: keyword
582
583 NULLIFY (keyword)
584 cpassert(.NOT. ASSOCIATED(section))
585 CALL section_create(section, __location__, name="AUXILIARY_DENSITY_MATRIX_METHOD", &
586 description="Parameters needed for the ADMM method.", &
587 n_keywords=1, n_subsections=1, repeats=.false., &
588 citations=(/guidon2010/))
589
590 CALL keyword_create( &
591 keyword, __location__, &
592 name="ADMM_TYPE", &
593 description="Type of ADMM (sort name) as refered in literature. "// &
594 "This sets values for METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL", &
595 enum_c_vals=s2a("NONE", "ADMM1", "ADMM2", "ADMMS", "ADMMP", "ADMMQ"), &
596 enum_desc=s2a("No short name is used, use specific definitions (default)", &
597 "ADMM1 method from Guidon2010", &
598 "ADMM2 method from Guidon2010", &
599 "ADMMS method from Merlot2014", &
600 "ADMMP method from Merlot2014", &
601 "ADMMQ method from Merlot2014"), &
602 enum_i_vals=(/no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type/), &
603 default_i_val=no_admm_type, &
604 citations=(/guidon2010, merlot2014/))
605 CALL section_add_keyword(section, keyword)
606 CALL keyword_release(keyword)
607
608 CALL keyword_create( &
609 keyword, __location__, &
610 name="ADMM_PURIFICATION_METHOD", &
611 description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", &
612 enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), &
613 enum_i_vals=(/do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
614 do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
615 do_admm_purify_mcweeny, do_admm_purify_none_dm/), &
616 enum_desc=s2a("Do not apply any purification", &
617 "Perform purification via general Cauchy representation", &
618 "Perform purification via Cauchy representation in occupied subspace", &
619 "Calculate MO derivatives via Cauchy representation by diagonalization", &
620 "Calculate MO derivatives via Cauchy representation by inversion", &
621 "Perform original McWeeny purification via matrix multiplications", &
622 "Do not apply any purification, works directly with density matrix"), &
623 default_i_val=do_admm_purify_mo_diag)
624 CALL section_add_keyword(section, keyword)
625 CALL keyword_release(keyword)
626
627 CALL keyword_create( &
628 keyword, __location__, &
629 name="METHOD", &
630 description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", &
631 enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", &
632 "CHARGE_CONSTRAINED_PROJECTION"), &
633 enum_i_vals=(/do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, &
634 do_admm_charge_constrained_projection/), &
635 enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", &
636 "Construct auxiliary density from a blocked Fock matrix,"// &
637 " but use the original matrix for purification.", &
638 "Construct auxiliary density from a blocked Fock matrix.", &
639 "Construct auxiliary density from auxiliary basis enforcing charge constrain."), &
640 default_i_val=do_admm_basis_projection)
641 CALL section_add_keyword(section, keyword)
642 CALL keyword_release(keyword)
643
644 CALL keyword_create( &
645 keyword, __location__, &
646 name="EXCH_SCALING_MODEL", &
647 description="Scaling of the exchange correction calculated by the auxiliary density matrix.", &
648 enum_c_vals=s2a("NONE", "MERLOT"), &
649 enum_i_vals=(/do_admm_exch_scaling_none, do_admm_exch_scaling_merlot/), &
650 enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", &
651 "Exchange scaling according to Merlot (2014)"), &
652 default_i_val=do_admm_exch_scaling_none)
653 CALL section_add_keyword(section, keyword)
654 CALL keyword_release(keyword)
655
656 CALL keyword_create( &
657 keyword, __location__, &
658 name="EXCH_CORRECTION_FUNC", &
659 description="Exchange functional which is used for the ADMM correction. "// &
660 "LibXC implementations require linking with LibXC", &
661 enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", &
662 "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), &
663 enum_i_vals=(/do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, &
664 do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, &
665 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, &
666 do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, &
667 do_admm_aux_exch_func_sx_libxc/), &
668 enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", &
669 "Use PBEX functional for exchange correction.", &
670 "No correction: X(D)-x(d)-> 0.", &
671 "Use OPTX functional for exchange correction.", &
672 "Use Becke88X functional for exchange correction.", &
673 "Use PBEX functional (LibXC implementation) for exchange correction.", &
674 "Use Becke88X functional (LibXC implementation) for exchange correction.", &
675 "Use OPTX functional (LibXC implementation) for exchange correction.", &
676 "Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.", &
677 "Use Slater X functional (LibXC where possible) for exchange correction."), &
678 default_i_val=do_admm_aux_exch_func_default)
679 CALL section_add_keyword(section, keyword)
680 CALL keyword_release(keyword)
681
682 CALL keyword_create(keyword, __location__, name="optx_a1", &
683 description="OPTX a1 coefficient", &
684 default_r_val=1.05151_dp)
685 CALL section_add_keyword(section, keyword)
686 CALL keyword_release(keyword)
687 CALL keyword_create(keyword, __location__, name="optx_a2", &
688 description="OPTX a2 coefficient", &
689 default_r_val=1.43169_dp)
690 CALL section_add_keyword(section, keyword)
691 CALL keyword_release(keyword)
692 CALL keyword_create(keyword, __location__, name="optx_gamma", &
693 description="OPTX gamma coefficient", &
694 default_r_val=0.006_dp)
695 CALL section_add_keyword(section, keyword)
696 CALL keyword_release(keyword)
697
698 CALL keyword_create(keyword, __location__, name="BLOCK_LIST", &
699 description="Specifies a list of atoms.", &
700 usage="BLOCK_LIST {integer} {integer} .. {integer}", &
701 n_var=-1, type_of_var=integer_t, repeats=.true.)
702 CALL section_add_keyword(section, keyword)
703 CALL keyword_release(keyword)
704
705 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
706 description="Define accuracy of DBCSR operations", &
707 usage="EPS_FILTER", default_r_val=0.0_dp)
708 CALL section_add_keyword(section, keyword)
709 CALL keyword_release(keyword)
710
711 END SUBROUTINE create_admm_section
712
713! **************************************************************************************************
714!> \brief ...
715!> \param section ...
716! **************************************************************************************************
717 SUBROUTINE create_density_fitting_section(section)
718 TYPE(section_type), POINTER :: section
719
720 TYPE(keyword_type), POINTER :: keyword
721 TYPE(section_type), POINTER :: print_key
722
723 NULLIFY (keyword, print_key)
724 cpassert(.NOT. ASSOCIATED(section))
725 CALL section_create(section, __location__, name="DENSITY_FITTING", &
726 description="Setup parameters for density fitting (Bloechl charges or density derived "// &
727 "atomic point charges (DDAPC) charges)", &
728 n_keywords=7, n_subsections=0, repeats=.false., &
729 citations=(/blochl1995/))
730
731 CALL keyword_create(keyword, __location__, name="NUM_GAUSS", &
732 description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", &
733 usage="NUM_GAUSS {integer}", &
734 n_var=1, type_of_var=integer_t, default_i_val=3)
735 CALL section_add_keyword(section, keyword)
736 CALL keyword_release(keyword)
737
738 CALL keyword_create(keyword, __location__, name="PFACTOR", &
739 description="Specifies the progression factor for the gaussian exponent for each atomic site.", &
740 usage="PFACTOR {real}", &
741 n_var=1, type_of_var=real_t, default_r_val=1.5_dp)
742 CALL section_add_keyword(section, keyword)
743 CALL keyword_release(keyword)
744
745 CALL keyword_create(keyword, __location__, name="MIN_RADIUS", &
746 description="Specifies the smallest radius of the gaussian used in the fit. All other radius are"// &
747 " obtained with the progression factor.", &
748 usage="MIN_RADIUS {real}", &
749 unit_str="angstrom", n_var=1, type_of_var=real_t, default_r_val=0.5_dp)
750 CALL section_add_keyword(section, keyword)
751 CALL keyword_release(keyword)
752
753 CALL keyword_create(keyword, __location__, name="RADII", &
754 description="Specifies all the radius of the gaussian used in the fit for each atomic site. The use"// &
755 " of this keyword disables all other keywords of this section.", &
756 usage="RADII {real} {real} .. {real}", &
757 unit_str="angstrom", n_var=-1, type_of_var=real_t)
758 CALL section_add_keyword(section, keyword)
759 CALL keyword_release(keyword)
760
761 CALL keyword_create(keyword, __location__, name="GCUT", &
762 description="Cutoff for charge fit in G-space.", &
763 usage="GCUT {real}", &
764 n_var=1, type_of_var=real_t, default_r_val=sqrt(6.0_dp))
765 CALL section_add_keyword(section, keyword)
766 CALL keyword_release(keyword)
767
768 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
769 description="Controls the printing of basic information during the run", &
770 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
771
772 CALL keyword_create(keyword, __location__, name="CONDITION_NUMBER", &
773 description="Prints information regarding the condition numbers of the A matrix (to be inverted)", &
774 usage="CONDITION_NUMBER <LOGICAL>", &
775 default_l_val=.false., lone_keyword_l_val=.true.)
776 CALL section_add_keyword(print_key, keyword)
777 CALL keyword_release(keyword)
778
779 CALL section_add_subsection(section, print_key)
780 CALL section_release(print_key)
781
782 END SUBROUTINE create_density_fitting_section
783
784! **************************************************************************************************
785!> \brief creates the input section for the relativistic part
786!> \param section the section to create
787!> \author jens
788! **************************************************************************************************
789 SUBROUTINE create_relativistic_section(section)
790 TYPE(section_type), POINTER :: section
791
792 TYPE(keyword_type), POINTER :: keyword
793
794 cpassert(.NOT. ASSOCIATED(section))
795 CALL section_create(section, __location__, name="relativistic", &
796 description="parameters needed and setup for relativistic calculations", &
797 n_keywords=5, n_subsections=0, repeats=.false.)
798
799 NULLIFY (keyword)
800
801 CALL keyword_create(keyword, __location__, name="method", &
802 description="type of relativistic correction used", &
803 usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, &
804 enum_c_vals=s2a("NONE", "DKH", "ZORA"), &
805 enum_i_vals=(/rel_none, rel_dkh, rel_zora/), &
806 enum_desc=s2a("Use no relativistic correction", &
807 "Use Douglas-Kroll-Hess method", &
808 "Use ZORA method"))
809 CALL section_add_keyword(section, keyword)
810 CALL keyword_release(keyword)
811
812 CALL keyword_create(keyword, __location__, name="DKH_order", &
813 description="The order of the DKH transformation ", &
814 usage="DKH_order 2", default_i_val=2)
815 CALL section_add_keyword(section, keyword)
816 CALL keyword_release(keyword)
817
818 CALL keyword_create(keyword, __location__, name="ZORA_type", &
819 description="Type of ZORA method to be used", &
820 usage="ZORA_type scMP", default_i_val=rel_zora_full, &
821 enum_c_vals=s2a("FULL", "MP", "scMP"), &
822 enum_desc=s2a("Full ZORA method (not implemented)", &
823 "ZORA with atomic model potential", &
824 "Scaled ZORA with atomic model potential"), &
825 enum_i_vals=(/rel_zora_full, rel_zora_mp, rel_sczora_mp/))
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="transformation", &
830 description="Type of DKH transformation", &
831 usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, &
832 enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), &
833 enum_i_vals=(/rel_trans_full, rel_trans_molecule, rel_trans_atom/), &
834 enum_desc=s2a("Use full matrix transformation", &
835 "Use transformation blocked by molecule", &
836 "Use atomic blocks"))
837 CALL section_add_keyword(section, keyword)
838 CALL keyword_release(keyword)
839
840 CALL keyword_create(keyword, __location__, name="z_cutoff", &
841 description="The minimal atomic number considered for atom transformation", &
842 usage="z_cutoff 50", default_i_val=1)
843 CALL section_add_keyword(section, keyword)
844 CALL keyword_release(keyword)
845
846 CALL keyword_create(keyword, __location__, name="potential", &
847 description="External potential used in DKH transformation, full 1/r or erfc(r)/r", &
848 usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, &
849 enum_c_vals=s2a("FULL", "ERFC"), &
850 enum_i_vals=(/rel_pot_full, rel_pot_erfc/))
851 CALL section_add_keyword(section, keyword)
852 CALL keyword_release(keyword)
853
854 END SUBROUTINE create_relativistic_section
855
856! **************************************************************************************************
857!> \brief creates the KG section
858!> \param section ...
859!> \author Martin Haeufel [2012.07]
860! **************************************************************************************************
861 SUBROUTINE create_kg_section(section)
862 TYPE(section_type), POINTER :: section
863
864 TYPE(keyword_type), POINTER :: keyword
865 TYPE(section_type), POINTER :: print_key, subsection
866
867 cpassert(.NOT. ASSOCIATED(section))
868 CALL section_create(section, __location__, name="KG_METHOD", &
869 description="Specifies the parameters for a Kim-Gordon-like partitioning"// &
870 " into molecular subunits", &
871 n_keywords=0, n_subsections=1, repeats=.false., &
872 citations=(/iannuzzi2006, brelaz1979, andermatt2016/))
873
874 NULLIFY (keyword, subsection, print_key)
875
876 ! add a XC section
877 CALL create_xc_section(subsection)
878 CALL section_add_subsection(section, subsection)
879 CALL section_release(subsection)
880
881 ! add LRI section
882 CALL create_lrigpw_section(subsection)
883 CALL section_add_subsection(section, subsection)
884 CALL section_release(subsection)
885
886 CALL keyword_create(keyword, __location__, name="COLORING_METHOD", &
887 description="Which algorithm to use for coloring.", &
888 usage="COLORING_METHOD GREEDY", &
889 default_i_val=kg_color_dsatur, &
890 enum_c_vals=s2a("DSATUR", "GREEDY"), &
891 enum_desc=s2a("Maximum degree of saturation, relatively accurate", &
892 "Greedy, fast coloring, less accurate"), &
893 enum_i_vals=(/kg_color_dsatur, kg_color_greedy/))
894 CALL section_add_keyword(section, keyword)
895 CALL keyword_release(keyword)
896
897 CALL keyword_create(keyword, __location__, name="TNADD_METHOD", &
898 description="Algorithm to use for the calculation of the nonadditive kinetic energy.", &
899 usage="TNADD_METHOD ATOMIC", &
900 default_i_val=kg_tnadd_embed, &
901 enum_c_vals=s2a("EMBEDDING", "RI_EMBEDDING", "ATOMIC", "NONE"), &
902 enum_desc=s2a("Use full embedding potential (see Iannuzzi et al)", &
903 "Use full embedding potential with RI density fitting", &
904 "Use sum of atomic model potentials", &
905 "Do not use kinetic energy embedding"), &
906 enum_i_vals=(/kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none/))
907 CALL section_add_keyword(section, keyword)
908 CALL keyword_release(keyword)
909
910 CALL keyword_create(keyword, __location__, name="INTEGRATION_GRID", &
911 description="Grid [small,medium,large,huge]to be used for the TNADD integration.", &
912 usage="INTEGRATION_GRID MEDIUM", &
913 default_c_val="MEDIUM")
914 CALL section_add_keyword(section, keyword)
915 CALL keyword_release(keyword)
916
917 CALL section_create(subsection, __location__, name="PRINT", &
918 description="Print section", &
919 n_keywords=0, n_subsections=1, repeats=.false.)
920
921 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
922 description="Controls the printing of the neighbor lists.", &
923 print_level=low_print_level, filename="__STD_OUT__", unit_str="angstrom")
924
925 CALL keyword_create(keyword, __location__, &
926 name="SAB_ORB_FULL", &
927 description="Activates the printing of the full orbital "// &
928 "orbital neighbor lists.", &
929 default_l_val=.false., &
930 lone_keyword_l_val=.true.)
931 CALL section_add_keyword(print_key, keyword)
932 CALL keyword_release(keyword)
933
934 CALL keyword_create(keyword, __location__, &
935 name="SAB_ORB_MOLECULAR", &
936 description="Activates the printing of the orbital "// &
937 "orbital neighbor lists for molecular subsets.", &
938 default_l_val=.false., &
939 lone_keyword_l_val=.true.)
940 CALL section_add_keyword(print_key, keyword)
941 CALL keyword_release(keyword)
942
943 CALL keyword_create(keyword, __location__, &
944 name="SAC_KIN", &
945 description="Activates the printing of the orbital "// &
946 "atomic potential neighbor list.", &
947 default_l_val=.false., &
948 lone_keyword_l_val=.true.)
949 CALL section_add_keyword(print_key, keyword)
950 CALL keyword_release(keyword)
951
952 CALL section_add_subsection(subsection, print_key)
953 CALL section_release(print_key)
954
955 CALL section_add_subsection(section, subsection)
956 CALL section_release(subsection)
957
958 END SUBROUTINE create_kg_section
959
960! **************************************************************************************************
961!> \brief Create the BSSE section for counterpoise correction
962!> \param section the section to create
963!> \author teo
964! **************************************************************************************************
965 SUBROUTINE create_bsse_section(section)
966 TYPE(section_type), POINTER :: section
967
968 TYPE(keyword_type), POINTER :: keyword
969 TYPE(section_type), POINTER :: subsection
970
971 cpassert(.NOT. ASSOCIATED(section))
972 CALL section_create(section, __location__, name="BSSE", &
973 description="This section is used to set up the BSSE calculation. "// &
974 "It also requires that for each atomic kind X a kind X_ghost is present, "// &
975 "with the GHOST keyword specified, in addition to the other required fields.", &
976 n_keywords=3, n_subsections=1, repeats=.false.)
977
978 NULLIFY (keyword, subsection)
979 ! FRAGMENT SECTION
980 CALL section_create(subsection, __location__, name="FRAGMENT", &
981 description="Specify the atom number belonging to this fragment.", &
982 n_keywords=2, n_subsections=0, repeats=.true.)
983
984 CALL keyword_create(keyword, __location__, name="LIST", &
985 description="Specifies a list of atoms.", &
986 usage="LIST {integer} {integer} .. {integer}", &
987 repeats=.true., n_var=-1, type_of_var=integer_t)
988 CALL section_add_keyword(subsection, keyword)
989 CALL keyword_release(keyword)
990
991 CALL section_add_subsection(section, subsection)
992 CALL section_release(subsection)
993
994 ! CONFIGURATION SECTION
995 CALL section_create(subsection, __location__, name="CONFIGURATION", &
996 description="Specify additional parameters for the combinatorial configurations. "// &
997 "Use this section to manually specify charge and multiplicity of the fragments "// &
998 "and their combinations.", &
999 n_keywords=2, n_subsections=0, repeats=.true.)
1000
1001 CALL keyword_create(keyword, __location__, name="GLB_CONF", &
1002 description="Specifies the global configuration using 1 or 0 for each fragment. "// &
1003 "1 specifies the respective fragment as used, 0 as unused.", &
1004 usage="GLB_CONF {integer} {integer} .. {integer}", &
1005 n_var=-1, type_of_var=integer_t)
1006 CALL section_add_keyword(subsection, keyword)
1007 CALL keyword_release(keyword)
1008
1009 CALL keyword_create(keyword, __location__, name="SUB_CONF", &
1010 description="Specifies the subconfiguration using 1 or 0 belonging to the global configuration. "// &
1011 "1 specifies the respective fragment as real, 0 as ghost.", &
1012 usage="SUB_CONF {integer} {integer} .. {integer}", &
1013 n_var=-1, type_of_var=integer_t)
1014 CALL section_add_keyword(subsection, keyword)
1015 CALL keyword_release(keyword)
1016
1017 CALL keyword_create(keyword, __location__, &
1018 name="MULTIPLICITY", &
1019 variants=(/"MULTIP"/), &
1020 description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// &
1021 "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// &
1022 "even number and 2 (doublet) for an odd number of electrons.", &
1023 usage="MULTIPLICITY 3", &
1024 default_i_val=0) ! this default value is just a flag to get the above
1025 CALL section_add_keyword(subsection, keyword)
1026 CALL keyword_release(keyword)
1027
1028 CALL keyword_create(keyword, __location__, name="CHARGE", &
1029 description="The total charge for each fragment.", &
1030 usage="CHARGE -1", &
1031 default_i_val=0)
1032 CALL section_add_keyword(subsection, keyword)
1033 CALL keyword_release(keyword)
1034 CALL section_add_subsection(section, subsection)
1035 CALL section_release(subsection)
1036
1037 CALL section_create(subsection, __location__, name="FRAGMENT_ENERGIES", &
1038 description="This section contains the energies of the fragments already"// &
1039 " computed. It is useful as a summary and specifically for restarting BSSE runs.", &
1040 n_keywords=2, n_subsections=0, repeats=.true.)
1041 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
1042 description="The energy computed for each fragment", repeats=.true., &
1043 usage="{REAL}", type_of_var=real_t)
1044 CALL section_add_keyword(subsection, keyword)
1045 CALL keyword_release(keyword)
1046 CALL section_add_subsection(section, subsection)
1047 CALL section_release(subsection)
1048
1049 CALL create_print_bsse_section(subsection)
1050 CALL section_add_subsection(section, subsection)
1051 CALL section_release(subsection)
1052
1053 END SUBROUTINE create_bsse_section
1054
1055! **************************************************************************************************
1056!> \brief Create the print bsse section
1057!> \param section the section to create
1058!> \author teo
1059! **************************************************************************************************
1060 SUBROUTINE create_print_bsse_section(section)
1061 TYPE(section_type), POINTER :: section
1062
1063 TYPE(section_type), POINTER :: print_key
1064
1065 cpassert(.NOT. ASSOCIATED(section))
1066 CALL section_create(section, __location__, name="print", &
1067 description="Section of possible print options in BSSE code.", &
1068 n_keywords=0, n_subsections=1, repeats=.false.)
1069
1070 NULLIFY (print_key)
1071 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1072 description="Controls the printing of information regarding the run.", &
1073 print_level=low_print_level, filename="__STD_OUT__")
1074 CALL section_add_subsection(section, print_key)
1075 CALL section_release(print_key)
1076
1077 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1078 description="Controls the dumping of the restart file during BSSE runs. "// &
1079 "By default the restart is updated after each configuration calculation is "// &
1080 "completed.", &
1081 print_level=silent_print_level, common_iter_levels=0, &
1082 add_last=add_last_numeric, filename="")
1083 CALL section_add_subsection(section, print_key)
1084 CALL section_release(print_key)
1085
1086 END SUBROUTINE create_print_bsse_section
1087
1088! **************************************************************************************************
1089!> \brief input section for optional parameters for RIGPW
1090!> \param section the section to create
1091!> \author JGH [06.2017]
1092! **************************************************************************************************
1093 SUBROUTINE create_rigpw_section(section)
1094 TYPE(section_type), POINTER :: section
1095
1096 cpassert(.NOT. ASSOCIATED(section))
1097 CALL section_create(section, __location__, name="RIGPW", &
1098 description="This section specifies optional parameters for RIGPW.", &
1099 n_keywords=1, n_subsections=0, repeats=.false.)
1100
1101! CALL keyword_create(keyword, __LOCATION__, name="RI_OVERLAP_MATRIX", &
1102! description="Specifies whether to calculate the inverse or the "// &
1103! "pseudoinverse of the overlap matrix of the auxiliary "// &
1104! "basis set. Calculating the pseudoinverse is necessary "// &
1105! "for very large auxiliary basis sets, but more expensive. "// &
1106! "Using the pseudoinverse, consistent forces are not "// &
1107! "guaranteed yet.", &
1108! usage="RI_OVERLAP_MATRIX INVERSE", &
1109! enum_c_vals=s2a("INVERSE", "PSEUDO_INVERSE_SVD", "PSEUDO_INVERSE_DIAG", &
1110! "AUTOSELECT"), &
1111! enum_desc=s2a("Calculate inverse of the overlap matrix.", &
1112! "Calculate the pseuodinverse of the overlap matrix "// &
1113! "using singular value decomposition.", &
1114! "Calculate the pseudoinverse of the overlap matrix "// &
1115! "by prior diagonalization.", &
1116! "Choose automatically for each pair whether to "// &
1117! "calculate the inverse or pseudoinverse based on the "// &
1118! "condition number of the overlap matrix for each pair. "// &
1119! "Calculating the pseudoinverse is much more expensive."), &
1120! enum_i_vals=(/do_lri_inv, do_lri_pseudoinv_svd, &
1121! do_lri_pseudoinv_diag, do_lri_inv_auto/), &
1122! default_i_val=do_lri_inv)
1123! CALL section_add_keyword(section, keyword)
1124! CALL keyword_release(keyword)
1125
1126 END SUBROUTINE create_rigpw_section
1127
1128! **************************************************************************************************
1129!> \brief creates the multigrid
1130!> \param section input section to create
1131!> \param create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID
1132!> should be created
1133!> \author fawzi
1134! **************************************************************************************************
1135 SUBROUTINE create_mgrid_section(section, create_subsections)
1136 TYPE(section_type), POINTER :: section
1137 LOGICAL, INTENT(in) :: create_subsections
1138
1139 TYPE(keyword_type), POINTER :: keyword
1140 TYPE(section_type), POINTER :: subsection
1141
1142 cpassert(.NOT. ASSOCIATED(section))
1143 CALL section_create(section, __location__, name="mgrid", &
1144 description="multigrid information", &
1145 n_keywords=5, n_subsections=1, repeats=.false.)
1146 NULLIFY (keyword)
1147 CALL keyword_create(keyword, __location__, name="NGRIDS", &
1148 description="The number of multigrids to use", &
1149 usage="ngrids 1", default_i_val=4)
1150 CALL section_add_keyword(section, keyword)
1151 CALL keyword_release(keyword)
1152
1153 CALL keyword_create(keyword, __location__, name="cutoff", &
1154 description="The cutoff of the finest grid level. Default value for "// &
1155 "SE or DFTB calculation is 1.0 [Ry].", &
1156 usage="cutoff 300", default_r_val=cp_unit_to_cp2k(value=280.0_dp, &
1157 unit_str="Ry"), n_var=1, unit_str="Ry")
1158 CALL section_add_keyword(section, keyword)
1159 CALL keyword_release(keyword)
1160
1161 CALL keyword_create(keyword, __location__, name="progression_factor", &
1162 description="Factor used to find the cutoff of the multigrids that"// &
1163 " where not given explicitly", &
1164 usage="progression_factor <integer>", default_r_val=3._dp)
1165 CALL section_add_keyword(section, keyword)
1166 CALL keyword_release(keyword)
1167
1168 CALL keyword_create(keyword, __location__, name="commensurate", &
1169 description="If the grids should be commensurate. If true overrides "// &
1170 "the progression factor and the cutoffs of the sub grids", &
1171 usage="commensurate", default_l_val=.false., &
1172 lone_keyword_l_val=.true.)
1173 CALL section_add_keyword(section, keyword)
1174 CALL keyword_release(keyword)
1175
1176 CALL keyword_create(keyword, __location__, name="realspace", &
1177 description="If both rho and rho_gspace are needed ", &
1178 usage="realspace", default_l_val=.false., &
1179 lone_keyword_l_val=.true.)
1180 CALL section_add_keyword(section, keyword)
1181 CALL keyword_release(keyword)
1182
1183 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
1184 variants=(/"RELATIVE_CUTOFF"/), &
1185 description="Determines the grid at which a Gaussian is mapped,"// &
1186 " giving the cutoff used for a gaussian with alpha=1."// &
1187 " A value 50+-10Ry might be required for highly accurate results,"// &
1188 " Or for simulations with a variable cell."// &
1189 " Versions prior to 2.3 used a default of 30Ry.", &
1190 usage="RELATIVE_CUTOFF real", default_r_val=20.0_dp, &
1191 unit_str="Ry")
1192 CALL section_add_keyword(section, keyword)
1193 CALL keyword_release(keyword)
1194
1195 CALL keyword_create(keyword, __location__, name="MULTIGRID_SET", &
1196 description="Activate a manual setting of the multigrids", &
1197 usage="MULTIGRID_SET", default_l_val=.false.)
1198 CALL section_add_keyword(section, keyword)
1199 CALL keyword_release(keyword)
1200
1201 CALL keyword_create(keyword, __location__, &
1202 name="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1203 description="Skips load balancing on distributed multigrids. "// &
1204 "Memory usage is O(p) so may be used "// &
1205 "for all but the very largest runs.", &
1206 usage="SKIP_LOAD_BALANCE_DISTRIBUTED", &
1207 default_l_val=.false., &
1208 lone_keyword_l_val=.true.)
1209! CALL keyword_create(keyword, __LOCATION__, name="SKIP_LOAD_BALANCE_DISTRIBUTED",&
1210! description="Skip load balancing on distributed multigrids, which might be memory intensive."//&
1211! "If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.",&
1212! usage="SKIP_LOAD_BALANCE_DISTRIBUTED", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1213
1214 CALL section_add_keyword(section, keyword)
1215 CALL keyword_release(keyword)
1216
1217 CALL keyword_create(keyword, __location__, name="MULTIGRID_CUTOFF", &
1218 variants=(/"CUTOFF_LIST"/), &
1219 description="List of cutoff values to set up multigrids manually", &
1220 usage="MULTIGRID_CUTOFF 200.0 100.0 ", &
1221 n_var=-1, &
1222 type_of_var=real_t, &
1223 unit_str="Ry")
1224 CALL section_add_keyword(section, keyword)
1225 CALL keyword_release(keyword)
1226
1227 IF (create_subsections) THEN
1228 NULLIFY (subsection)
1229 CALL create_rsgrid_section(subsection)
1230 CALL section_add_subsection(section, subsection)
1231 CALL section_release(subsection)
1232
1233 NULLIFY (subsection)
1234 CALL create_interp_section(subsection)
1235 CALL section_add_subsection(section, subsection)
1236 CALL section_release(subsection)
1237 END IF
1238 END SUBROUTINE create_mgrid_section
1239
1240! **************************************************************************************************
1241!> \brief creates the interpolation section
1242!> \param section ...
1243!> \author tlaino
1244! **************************************************************************************************
1245 SUBROUTINE create_interp_section(section)
1246 TYPE(section_type), POINTER :: section
1247
1248 TYPE(keyword_type), POINTER :: keyword
1249 TYPE(section_type), POINTER :: print_key
1250
1251 cpassert(.NOT. ASSOCIATED(section))
1252 CALL section_create(section, __location__, name="interpolator", &
1253 description="kind of interpolation used between the multigrids", &
1254 n_keywords=5, n_subsections=0, repeats=.false.)
1255
1256 NULLIFY (keyword, print_key)
1257
1258 CALL keyword_create(keyword, __location__, name="kind", &
1259 description="the interpolator to use", &
1260 usage="kind spline3", &
1261 default_i_val=pw_interp, &
1262 enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), &
1263 enum_i_vals=(/pw_interp, &
1264 spline3_nopbc_interp, spline3_pbc_interp/))
1265 CALL section_add_keyword(section, keyword)
1266 CALL keyword_release(keyword)
1267
1268 CALL keyword_create(keyword, __location__, name="safe_computation", &
1269 description="if a non unrolled calculation is to be performed in parallel", &
1270 usage="safe_computation OFF", &
1271 default_l_val=.false., &
1272 lone_keyword_l_val=.true.)
1273 CALL section_add_keyword(section, keyword)
1274 CALL keyword_release(keyword)
1275
1276 CALL keyword_create(keyword, __location__, name="aint_precond", &
1277 description="the approximate inverse to use to get the starting point"// &
1278 " for the linear solver of the spline3 methods", &
1279 usage="aint_precond copy", &
1280 default_i_val=precond_spl3_aint, &
1281 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1282 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1283 enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1284 precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1285 CALL section_add_keyword(section, keyword)
1286 CALL keyword_release(keyword)
1287
1288 CALL keyword_create(keyword, __location__, name="precond", &
1289 description="The preconditioner used"// &
1290 " for the linear solver of the spline3 methods", &
1291 usage="PRECOND copy", &
1292 default_i_val=precond_spl3_3, &
1293 enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", &
1294 "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), &
1295 enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, &
1296 precond_spl3_1, precond_spl3_2, precond_spl3_3/))
1297 CALL section_add_keyword(section, keyword)
1298 CALL keyword_release(keyword)
1299
1300 CALL keyword_create(keyword, __location__, name="eps_x", &
1301 description="accuracy on the solution for spline3 the interpolators", &
1302 usage="eps_x 1.e-15", default_r_val=1.e-10_dp)
1303 CALL section_add_keyword(section, keyword)
1304 CALL keyword_release(keyword)
1305
1306 CALL keyword_create(keyword, __location__, name="eps_r", &
1307 description="accuracy on the residual for spline3 the interpolators", &
1308 usage="eps_r 1.e-15", default_r_val=1.e-10_dp)
1309 CALL section_add_keyword(section, keyword)
1310 CALL keyword_release(keyword)
1311
1312 CALL keyword_create(keyword, __location__, name="max_iter", &
1313 variants=(/'maxiter'/), &
1314 description="the maximum number of iterations", &
1315 usage="max_iter 200", default_i_val=100)
1316 CALL section_add_keyword(section, keyword)
1317 CALL keyword_release(keyword)
1318
1319 NULLIFY (print_key)
1320 CALL cp_print_key_section_create(print_key, __location__, "conv_info", &
1321 description="if convergence information about the linear solver"// &
1322 " of the spline methods should be printed", &
1323 print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), &
1324 each_iter_values=(/10/), filename="__STD_OUT__", &
1325 add_last=add_last_numeric)
1326 CALL section_add_subsection(section, print_key)
1327 CALL section_release(print_key)
1328
1329 END SUBROUTINE create_interp_section
1330
1331! **************************************************************************************************
1332!> \brief creates the sic (self interaction correction) section
1333!> \param section ...
1334!> \author fawzi
1335! **************************************************************************************************
1336 SUBROUTINE create_sic_section(section)
1337 TYPE(section_type), POINTER :: section
1338
1339 TYPE(keyword_type), POINTER :: keyword
1340
1341 cpassert(.NOT. ASSOCIATED(section))
1342 CALL section_create(section, __location__, name="sic", &
1343 description="parameters for the self interaction correction", &
1344 n_keywords=6, n_subsections=0, repeats=.false., &
1345 citations=(/vandevondele2005b, perdew1981, avezac2005/))
1346
1347 NULLIFY (keyword)
1348
1349 CALL keyword_create(keyword, __location__, name="SIC_SCALING_A", &
1350 description="Scaling of the coulomb term in sic [experimental]", &
1351 usage="SIC_SCALING_A 0.5", &
1352 citations=(/vandevondele2005b/), &
1353 default_r_val=1.0_dp)
1354 CALL section_add_keyword(section, keyword)
1355 CALL keyword_release(keyword)
1356
1357 CALL keyword_create(keyword, __location__, name="SIC_SCALING_B", &
1358 description="Scaling of the xc term in sic [experimental]", &
1359 usage="SIC_SCALING_B 0.5", &
1360 citations=(/vandevondele2005b/), &
1361 default_r_val=1.0_dp)
1362 CALL section_add_keyword(section, keyword)
1363 CALL keyword_release(keyword)
1364
1365 CALL keyword_create(keyword, __location__, name="SIC_METHOD", &
1366 description="Method used to remove the self interaction", &
1367 usage="SIC_METHOD MAURI_US", &
1368 default_i_val=sic_none, &
1369 enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), &
1370 enum_i_vals=(/sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo/), &
1371 enum_desc=s2a("Do not apply a sic correction", &
1372 "Employ a (scaled) correction proposed by Mauri and co-workers"// &
1373 " on the spin density / doublet unpaired orbital", &
1374 "Employ a (scaled) Perdew-Zunger expression"// &
1375 " on the spin density / doublet unpaired orbital", &
1376 "The average density correction", &
1377 "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), &
1378 citations=(/vandevondele2005b, perdew1981, avezac2005/))
1379 CALL section_add_keyword(section, keyword)
1380 CALL keyword_release(keyword)
1381
1382 CALL keyword_create(keyword, __location__, name="ORBITAL_SET", &
1383 description="Type of orbitals treated with the SIC", &
1384 usage="ORBITAL_SET ALL", &
1385 default_i_val=sic_list_unpaired, &
1386 enum_c_vals=s2a("UNPAIRED", "ALL"), &
1387 enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", &
1388 "correction for all orbitals, requires a LSD or ROKS calculation"), &
1389 enum_i_vals=(/sic_list_unpaired, sic_list_all/))
1390 CALL section_add_keyword(section, keyword)
1391 CALL keyword_release(keyword)
1392
1393 END SUBROUTINE create_sic_section
1394
1395! **************************************************************************************************
1396!> \brief creates the low spin roks section
1397!> \param section ...
1398!> \author Joost VandeVondele
1399! **************************************************************************************************
1400 SUBROUTINE create_low_spin_roks_section(section)
1401 TYPE(section_type), POINTER :: section
1402
1403 TYPE(keyword_type), POINTER :: keyword
1404
1405 cpassert(.NOT. ASSOCIATED(section))
1406 CALL section_create(section, __location__, name="LOW_SPIN_ROKS", &
1407 description="Specify the details of the low spin ROKS method. "// &
1408 "In particular, one can specify various terms added to the energy of the high spin roks configuration"// &
1409 " with a energy scaling factor, and a prescription of the spin state.", &
1410 n_keywords=6, n_subsections=0, repeats=.false.)
1411
1412 NULLIFY (keyword)
1413 CALL keyword_create(keyword, __location__, name="ENERGY_SCALING", &
1414 description="The scaling factors for each term added to the total energy. "// &
1415 "This list should contain one number for each term added to the total energy.", &
1416 usage="ENERGY_SCALING 1.0 -1.0 ", &
1417 n_var=-1, type_of_var=real_t, repeats=.false.)
1418 CALL section_add_keyword(section, keyword)
1419 CALL keyword_release(keyword)
1420 CALL keyword_create( &
1421 keyword, __location__, name="SPIN_CONFIGURATION", &
1422 description="For each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbital. "// &
1423 "This keyword should be repeated, each repetition corresponding to an additional term.", &
1424 usage="SPIN_CONFIGURATION 1 2", &
1425 n_var=-1, type_of_var=integer_t, repeats=.true.)
1426 CALL section_add_keyword(section, keyword)
1427 CALL keyword_release(keyword)
1428
1429 END SUBROUTINE create_low_spin_roks_section
1430
1431! **************************************************************************************************
1432!> \brief ...
1433!> \param section ...
1434! **************************************************************************************************
1435 SUBROUTINE create_rtp_section(section)
1436 TYPE(section_type), POINTER :: section
1437
1438 TYPE(keyword_type), POINTER :: keyword
1439 TYPE(section_type), POINTER :: print_key, print_section, subsection
1440
1441 NULLIFY (keyword)
1442 cpassert(.NOT. ASSOCIATED(section))
1443 CALL section_create(section, __location__, name="REAL_TIME_PROPAGATION", &
1444 description="Parameters needed to set up the real time propagation"// &
1445 " for the electron dynamics. This currently works only in the NVE ensemble.", &
1446 n_keywords=4, n_subsections=4, repeats=.false., &
1447 citations=(/kunert2003, andermatt2016/))
1448
1449 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1450 description="Maximal number of iterations for the self consistent propagator loop.", &
1451 usage="MAX_ITER 10", &
1452 default_i_val=10)
1453 CALL section_add_keyword(section, keyword)
1454 CALL keyword_release(keyword)
1455
1456 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1457 description="Convergence criterion for the self consistent propagator loop.", &
1458 usage="EPS_ITER 1.0E-5", &
1459 default_r_val=1.0e-7_dp)
1460 CALL section_add_keyword(section, keyword)
1461 CALL keyword_release(keyword)
1462
1463 CALL keyword_create(keyword, __location__, name="ASPC_ORDER", &
1464 description="Speciefies how many steps will be used for extrapolation. "// &
1465 "One will be always used which is means X(t+dt)=X(t)", &
1466 usage="ASPC_ORDER 3", &
1467 default_i_val=3)
1468 CALL section_add_keyword(section, keyword)
1469 CALL keyword_release(keyword)
1470
1471 CALL keyword_create(keyword, __location__, name="MAT_EXP", &
1472 description="Which method should be used to calculate the exponential"// &
1473 " in the propagator. It is recommended to use BCH when employing density_propagation "// &
1474 "and ARNOLDI otherwise.", &
1475 usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, &
1476 enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), &
1477 enum_i_vals=(/do_taylor, do_pade, do_arnoldi, do_bch, do_exact/), &
1478 enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// &
1479 " with a taylor expansion of the exponential.", &
1480 "uses scaling and squaring together with the pade approximation", &
1481 "uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in "// &
1482 "combination with Crank Nicholson or density propagation", &
1483 "Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix,"// &
1484 " only works for density propagation", &
1485 "Uses diagonalisation of the exponent matrices to determine the "// &
1486 "matrix exponential exactly. Only implemented for GWBSE."))
1487 CALL section_add_keyword(section, keyword)
1488 CALL keyword_release(keyword)
1489
1490 CALL keyword_create(keyword, __location__, name="DENSITY_PROPAGATION", &
1491 description="The density matrix is propagated instead of the molecular orbitals. "// &
1492 "This can allow a linear scaling simulation. The density matrix is filtered with "// &
1493 "the threshold based on the EPS_FILTER keyword from the LS_SCF section", &
1494 usage="DENSITY_PROPAGATION .TRUE.", &
1495 default_l_val=.false., lone_keyword_l_val=.true.)
1496 CALL section_add_keyword(section, keyword)
1497 CALL keyword_release(keyword)
1498
1499 CALL keyword_create(keyword, __location__, name="SC_CHECK_START", &
1500 description="Speciefies how many iteration steps will be done without "// &
1501 "a check for self consistency. Can save some time in big calculations.", &
1502 usage="SC_CHECK_START 3", &
1503 default_i_val=0)
1504 CALL section_add_keyword(section, keyword)
1505 CALL keyword_release(keyword)
1506
1507 CALL keyword_create(keyword, __location__, name="EXP_ACCURACY", &
1508 description="Accuracy for the taylor and pade approximation. "// &
1509 "This is only an upper bound bound since the norm used for the guess "// &
1510 "is an upper bound for the needed one.", &
1511 usage="EXP_ACCURACY 1.0E-6", &
1512 default_r_val=1.0e-9_dp)
1513 CALL section_add_keyword(section, keyword)
1514 CALL keyword_release(keyword)
1515
1516 CALL keyword_create(keyword, __location__, name="PROPAGATOR", &
1517 description="Which propagator should be used for the orbitals", &
1518 usage="PROPAGATOR ETRS", default_i_val=do_etrs, &
1519 enum_c_vals=s2a("ETRS", "CN", "EM"), &
1520 enum_i_vals=(/do_etrs, do_cn, do_em/), &
1521 enum_desc=s2a("enforced time reversible symmetry", &
1522 "Crank Nicholson propagator", &
1523 "Exponential midpoint propagator"))
1524 CALL section_add_keyword(section, keyword)
1525 CALL keyword_release(keyword)
1526
1527 CALL keyword_create(keyword, __location__, name="INITIAL_WFN", &
1528 description="Controls the initial WFN used for propagation. "// &
1529 "Note that some energy contributions may not be "// &
1530 "initialized in the restart cases, for instance "// &
1531 "electronic entropy energy in the case of smearing.", &
1532 usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, &
1533 enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), &
1534 enum_i_vals=(/use_scf_wfn, use_restart_wfn, use_rt_restart/), &
1535 enum_desc=s2a("An SCF run is performed to get the initial state.", &
1536 "A wavefunction from a previous SCF is propagated. Especially useful,"// &
1537 " if electronic constraints or restraints are used in the previous calculation, "// &
1538 "since these do not work in the rtp scheme.", &
1539 "use the wavefunction of a real time propagation/ehrenfest run"))
1540 CALL section_add_keyword(section, keyword)
1541 CALL keyword_release(keyword)
1542
1543 CALL keyword_create(keyword, __location__, name="APPLY_WFN_MIX_INIT_RESTART", &
1544 description="If set to True and in the case of INITIAL_WFN=RESTART_WFN, call the "// &
1545 "DFT%PRINT%WFN_MIX section to mix the read initial wfn. The starting wave-function of the "// &
1546 "RTP will be the mixed one. Setting this to True without a defined WFN_MIX section will "// &
1547 "not do anything as defining a WFN_MIX section without this keyword for RTP run with "// &
1548 "INITIAL_WFN=RESTART_WFN. Note that if INITIAL_WFN=SCF_WFN, this keyword is not needed to "// &
1549 "apply the mixing defined in the WFN_MIX section. Default is False.", &
1550 usage="APPLY_WFN_MIX_INIT_RESTART", &
1551 default_l_val=.false., lone_keyword_l_val=.true.)
1552 CALL section_add_keyword(section, keyword)
1553 CALL keyword_release(keyword)
1554
1555 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE", &
1556 description="Applies a delta kick to the initial wfn (only RTP for now - the EMD"// &
1557 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1558 usage="APPLY_DELTA_PULSE", &
1559 default_l_val=.false., lone_keyword_l_val=.true.)
1560 CALL section_add_keyword(section, keyword)
1561 CALL keyword_release(keyword)
1562
1563 CALL keyword_create(keyword, __location__, name="APPLY_DELTA_PULSE_MAG", &
1564 description="Applies a magnetic delta kick to the initial wfn (only RTP for now - the EMD"// &
1565 " case is not yet implemented). Only work for INITIAL_WFN=SCF_WFN", &
1566 usage="APPLY_DELTA_PULSE_MAG", &
1567 default_l_val=.false., lone_keyword_l_val=.true.)
1568 CALL section_add_keyword(section, keyword)
1569 CALL keyword_release(keyword)
1570
1571 CALL keyword_create(keyword, __location__, name="VELOCITY_GAUGE", &
1572 description="Perform propagation in the velocity gauge using the explicit vector potential"// &
1573 " only a constant vector potential as of now (corresonding to a delta-pulse)."// &
1574 " uses DELTA_PULSE_SCALE and DELTA_PULSE_DIRECTION to define the vector potential", &
1575 usage="VELOCITY_GAUGE T", &
1576 default_l_val=.false., lone_keyword_l_val=.true.)
1577 CALL section_add_keyword(section, keyword)
1578 CALL keyword_release(keyword)
1579
1580 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG", &
1581 description="Define gauge origin for magnetic perturbation", &
1582 usage="GAUGE_ORIG COM", &
1583 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
1584 enum_desc=s2a("Use Center of Mass", &
1585 "Use Center of Atomic Charges", &
1586 "Use User Defined Point (Keyword:REF_POINT)", &
1587 "Use Origin of Coordinate System"), &
1588 enum_i_vals=(/use_mom_ref_com, &
1589 use_mom_ref_coac, &
1590 use_mom_ref_user, &
1591 use_mom_ref_zero/), &
1592 default_i_val=use_mom_ref_com)
1593 CALL section_add_keyword(section, keyword)
1594 CALL keyword_release(keyword)
1595
1596 CALL keyword_create(keyword, __location__, name="GAUGE_ORIG_MANUAL", &
1597 description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", &
1598 usage="GAUGE_ORIG_MANUAL x y z", &
1599 repeats=.false., &
1600 n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
1601 type_of_var=real_t, &
1602 unit_str='bohr')
1603 CALL section_add_keyword(section, keyword)
1604 CALL keyword_release(keyword)
1605
1606 CALL keyword_create(keyword, __location__, name="VG_COM_NL", &
1607 description="apply gauge transformed non-local potential term"// &
1608 " only affects VELOCITY_GAUGE=.TRUE.", &
1609 usage="VG_COM_NL T", &
1610 default_l_val=.true., lone_keyword_l_val=.true.)
1611 CALL section_add_keyword(section, keyword)
1612 CALL keyword_release(keyword)
1613
1614 CALL keyword_create(keyword, __location__, name="COM_NL", &
1615 description="Include non-local commutator for periodic delta pulse."// &
1616 " only affects PERIODIC=.TRUE.", &
1617 usage="COM_NL", &
1618 default_l_val=.true., lone_keyword_l_val=.true.)
1619 CALL section_add_keyword(section, keyword)
1620 CALL keyword_release(keyword)
1621
1622 CALL keyword_create(keyword, __location__, name="LEN_REP", &
1623 description="Use length representation delta pulse (in conjunction with PERIODIC T)."// &
1624 " This corresponds to a 1st order perturbation in the length gauge."// &
1625 " Note that this is NOT compatible with a periodic calculation!"// &
1626 " Uses the reference point defined in DFT%PRINT%MOMENTS ", &
1627 usage="LEN_REP T", &
1628 default_l_val=.false., lone_keyword_l_val=.true.)
1629 CALL section_add_keyword(section, keyword)
1630 CALL keyword_release(keyword)
1631
1632 CALL keyword_create(keyword, __location__, name="PERIODIC", &
1633 description="Apply a delta-kick that is compatible with periodic boundary conditions"// &
1634 " for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of"// &
1635 " the initial wfn with the velocity operator as perturbation."// &
1636 " If LEN_REP is .FALSE. this corresponds to a first order velocity gauge."// &
1637 " Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN,"// &
1638 " and not for restarts (RT_RESTART).", &
1639 usage="PERIODIC", &
1640 default_l_val=.true., lone_keyword_l_val=.true.)
1641 CALL section_add_keyword(section, keyword)
1642 CALL keyword_release(keyword)
1643
1644 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_DIRECTION", &
1645 description="Direction of the applied electric field. The k vector is given as"// &
1646 " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// &
1647 " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// &
1648 " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", &
1649 usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=(/1, 0, 0/), &
1650 type_of_var=integer_t)
1651 CALL section_add_keyword(section, keyword)
1652 CALL keyword_release(keyword)
1653
1654 CALL keyword_create(keyword, __location__, name="DELTA_PULSE_SCALE", &
1655 description="Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no"// &
1656 " longer being periodic with the unit cell. The norm of k is the strength of the"// &
1657 " applied electric field in atomic units.", &
1658 usage="DELTA_PULSE_SCALE 0.01 ", n_var=1, default_r_val=0.001_dp)
1659 CALL section_add_keyword(section, keyword)
1660 CALL keyword_release(keyword)
1661
1662 CALL keyword_create(keyword, __location__, name="HFX_BALANCE_IN_CORE", &
1663 description="If HFX is used, this keyword forces a redistribution/recalculation"// &
1664 " of the integrals, balanced with respect to the in core steps.", &
1665 usage="HFX_BALANCE_IN_CORE", &
1666 default_l_val=.false., lone_keyword_l_val=.true.)
1667 CALL section_add_keyword(section, keyword)
1668 CALL keyword_release(keyword)
1669
1670 CALL keyword_create(keyword, __location__, name="MCWEENY_MAX_ITER", &
1671 description="Determines the maximum amount of McWeeny steps used after each converged"// &
1672 " step in density propagation", &
1673 usage="MCWEENY_MAX_ITER 2", default_i_val=1)
1674 CALL section_add_keyword(section, keyword)
1675 CALL keyword_release(keyword)
1676
1677 CALL keyword_create( &
1678 keyword, __location__, name="ACCURACY_REFINEMENT", &
1679 description="If using density propagation some parts should be calculated with a higher accuracy than the rest"// &
1680 " to reduce numerical noise. This factor determines by how much the filtering threshold is"// &
1681 " reduced for these calculations.", &
1682 usage="ACCURACY_REFINEMENT", default_i_val=100)
1683 CALL section_add_keyword(section, keyword)
1684 CALL keyword_release(keyword)
1685
1686 CALL keyword_create(keyword, __location__, name="MCWEENY_EPS", &
1687 description="Threshold after which McWeeny is terminated", &
1688 usage="MCWEENY_EPS 0.00001", &
1689 default_r_val=0.0_dp)
1690 CALL section_add_keyword(section, keyword)
1691 CALL keyword_release(keyword)
1692
1693 NULLIFY (print_section)
1694 CALL section_create(print_section, __location__, name="PRINT", &
1695 description="Section of possible print options for an RTP runs", &
1696 repeats=.false.)
1697
1698 NULLIFY (print_key)
1699 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1700 description="Controls the printing within real time propagation and Eherenfest dynamics", &
1701 print_level=low_print_level, filename="__STD_OUT__")
1702 CALL section_add_subsection(print_section, print_key)
1703 CALL section_release(print_key)
1704
1705 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
1706 description="Controls the dumping of the MO restart file during rtp. "// &
1707 "By default keeps a short history of three restarts. "// &
1708 "See also RESTART_HISTORY. In density propagation this controls the printing of "// &
1709 "density matrix.", &
1710 print_level=low_print_level, common_iter_levels=3, &
1711 each_iter_names=s2a("MD"), each_iter_values=(/20/), &
1712 add_last=add_last_numeric, filename="RESTART")
1713 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1714 description="Specifies the maximum number of backup copies.", &
1715 usage="BACKUP_COPIES {int}", &
1716 default_i_val=1)
1717 CALL section_add_keyword(print_key, keyword)
1718 CALL keyword_release(keyword)
1719 CALL section_add_subsection(print_section, print_key)
1720 CALL section_release(print_key)
1721
1722 CALL cp_print_key_section_create(print_key, __location__, "RESTART_HISTORY", &
1723 description="Dumps unique MO restart files during the run keeping all of them. "// &
1724 "In density propagation it dumps the density matrix instead", &
1725 print_level=low_print_level, common_iter_levels=0, &
1726 each_iter_names=s2a("MD"), &
1727 each_iter_values=(/500/), &
1728 filename="RESTART")
1729 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1730 description="Specifies the maximum number of backup copies.", &
1731 usage="BACKUP_COPIES {int}", &
1732 default_i_val=1)
1733 CALL section_add_keyword(print_key, keyword)
1734 CALL keyword_release(keyword)
1735 CALL section_add_subsection(print_section, print_key)
1736 CALL section_release(print_key)
1737
1738 CALL cp_print_key_section_create(print_key, __location__, "FIELD", &
1739 description="Print the time-dependent field applied during an EMD simulation in "// &
1740 "atomic unit.", &
1741 print_level=high_print_level, common_iter_levels=-1, &
1742 each_iter_names=s2a("MD"), &
1743 each_iter_values=(/1/), &
1744 filename="applied_field")
1745 CALL section_add_subsection(print_section, print_key)
1746 CALL section_release(print_key)
1747
1748 CALL create_projection_rtp_section(print_key)
1749 CALL section_add_subsection(print_section, print_key)
1750 CALL section_release(print_key)
1751
1752 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
1753 description="Print the current during an EMD simulation to cube files.", &
1754 print_level=high_print_level, common_iter_levels=0, &
1755 each_iter_names=s2a("MD"), &
1756 each_iter_values=(/20/), &
1757 filename="current")
1758 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
1759 description="Specifies the maximum number of backup copies.", &
1760 usage="BACKUP_COPIES {int}", &
1761 default_i_val=1)
1762 CALL section_add_keyword(print_key, keyword)
1763 CALL keyword_release(keyword)
1764 CALL keyword_create(keyword, __location__, name="STRIDE", &
1765 description="The stride (X,Y,Z) used to write the cube file "// &
1766 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1767 " 1 number valid for all components.", &
1768 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1769 CALL section_add_keyword(print_key, keyword)
1770 CALL keyword_release(keyword)
1771
1772 CALL section_add_subsection(print_section, print_key)
1773 CALL section_release(print_key)
1774
1775 ! Marek : Add print option for ASCII density files - DEVELPMENT ONLY?
1776 CALL cp_print_key_section_create(print_key, __location__, "DENSITY_MATRIX", &
1777 description="Prints the density matrix at iterations in clear text to a file", &
1778 print_level=high_print_level, common_iter_levels=0, &
1779 each_iter_names=s2a("MD"), &
1780 each_iter_values=(/1/), &
1781 filename="rho")
1782 CALL section_add_subsection(print_section, print_key)
1783 CALL section_release(print_key)
1784 ! Marek : Moments ASCII print
1785 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS", &
1786 description="Prints the time-dependent electronic moments at "// &
1787 "iterations in clear text to a file.", &
1788 print_level=high_print_level, common_iter_levels=0, &
1789 each_iter_names=s2a("MD"), &
1790 each_iter_values=(/1/), &
1791 filename="__STD_OUT__")
1792 CALL section_add_subsection(print_section, print_key)
1793 CALL section_release(print_key)
1794 ! Marek : Fourier transform of MOMENTS ASCII print
1795 CALL cp_print_key_section_create(print_key, __location__, "MOMENTS_FT", &
1796 description="Prints the calculated Fourier transform of "// &
1797 "time-dependent moments. For calculations with real time pulse (not delta kick) "// &
1798 "can be supplied with starting time.", &
1799 print_level=medium_print_level, common_iter_levels=0, &
1800 each_iter_names=s2a("MD"), &
1801 each_iter_values=(/1/), &
1802 filename="MOMENTS_FT")
1803 CALL section_add_subsection(print_section, print_key)
1804 CALL section_release(print_key)
1805 ! Marek : Chosen element of (Fourier transformed) polarizability tensor (energy dependent) - text format
1806 CALL cp_print_key_section_create(print_key, __location__, "POLARIZABILITY", &
1807 description="Prints the chosen element of the energy dependent polarizability tensor "// &
1808 "to a specified file. The tensor is calculated as ratio of "// &
1809 "Fourier transform of the dipole "// &
1810 "moment trace and Fourier transform of the applied field "// &
1811 "(for delta kick, constant real field is applied.", &
1812 print_level=medium_print_level, common_iter_levels=0, &
1813 each_iter_names=s2a("MD"), &
1814 each_iter_values=(/1/), &
1815 filename="POLARIZABILITY")
1816 CALL keyword_create(keyword, __location__, "ELEMENT", &
1817 description="Specifies the element of polarizability which is to be printed out "// &
1818 "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// &
1819 "the optimal values - for applied electric field (both delta pulse and RT field) "// &
1820 "with only a single non-zero cartesian component, prints the 3 trivially available elements.", &
1821 type_of_var=integer_t, default_i_vals=(/1, 1/), n_var=2, usage="ELEMENT 1 1", repeats=.true.)
1822 CALL section_add_keyword(print_key, keyword)
1823 CALL keyword_release(keyword)
1824 CALL section_add_subsection(print_section, print_key)
1825 CALL section_release(print_key)
1826
1827 CALL cp_print_key_section_create(print_key, __location__, "E_CONSTITUENTS", &
1828 description="Print the energy constituents (relevant to RTP) which make up "// &
1829 "the Total Energy", &
1830 print_level=high_print_level, common_iter_levels=1, &
1831 each_iter_names=s2a("MD"), &
1832 each_iter_values=(/1/), &
1833 filename="rtp")
1834 CALL section_add_subsection(print_section, print_key)
1835 CALL section_release(print_key)
1836
1837 CALL section_add_subsection(section, print_section)
1838 CALL section_release(print_section)
1839
1840 NULLIFY (subsection)
1841 CALL create_rtbse_section(subsection)
1842 CALL section_add_subsection(section, subsection)
1843 CALL section_release(subsection)
1844
1845 END SUBROUTINE create_rtp_section
1846! **************************************************************************************************
1847!> \brief Creates the subsection for specialized options of RTBSE code
1848!> \param section The created RTBSE section
1849!> \author Stepan Marek
1850! **************************************************************************************************
1851 SUBROUTINE create_rtbse_section(section)
1852 TYPE(section_type), POINTER :: section
1853
1854 TYPE(keyword_type), POINTER :: keyword
1855
1856 NULLIFY (keyword)
1857 cpassert(.NOT. ASSOCIATED(section))
1858
1859 CALL section_create(section, __location__, name="RTBSE", &
1860 description="Controls options for the real-time Bethe-Salpeter (RTBSE) propagation. "// &
1861 "Note that running RTBSE requires previous low-scaling "// &
1862 "[GW](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.BANDSTRUCTURE.GW) calculation. Also note that "// &
1863 "designating this section as RTBSE run but choosing run type ENERGY leads to potential "// &
1864 "deallocation errors.", &
1865 repeats=.false.)
1866
1867 ! Marek : Controlling flow to RTBSE
1868 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1869 description="Which method is used for the time propagation of electronic structure. "// &
1870 "By default, use the TDDFT method. Can also choose RT-BSE method, which propagates the lesser "// &
1871 "Green's function instead of density matrix/molecular orbitals.", &
1872 usage="&RTBSE TDDFT", &
1873 default_i_val=rtp_method_tddft, &
1874 lone_keyword_i_val=rtp_method_bse, &
1875 enum_c_vals=s2a("TDDFT", "RTBSE"), &
1876 enum_i_vals=(/rtp_method_tddft, rtp_method_bse/), &
1877 enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", &
1878 "Use RT-BSE for Green's function propagation"))
1879 CALL section_add_keyword(section, keyword)
1880 CALL keyword_release(keyword)
1881
1882 ! Marek : Development option - run GWBSE starting from the KS Hamiltonian
1883 CALL keyword_create(keyword, __location__, name="RTBSE_HAMILTONIAN", &
1884 description="Which Hamiltonian to use as the single-particle Hamiltonian"// &
1885 " in the Green's propagator.", &
1886 usage="RTBSE_HAMILTONIAN G0W0", &
1887 default_i_val=rtp_bse_ham_g0w0, &
1888 enum_c_vals=s2a("KS", "G0W0"), &
1889 enum_i_vals=(/rtp_bse_ham_ks, rtp_bse_ham_g0w0/), &
1890 enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", &
1891 "Use G0W0 Hamiltonian for Green's function propagation"))
1892 CALL section_add_keyword(section, keyword)
1893 CALL keyword_release(keyword)
1894 ! Marek : Options for the Fourier transform
1895 CALL keyword_create(keyword, __location__, "FT_DAMPING", &
1896 description="Numerical Fourier transform (required for calculation of "// &
1897 "MOMENTS_FT and POLARIZABILITY) can oscillate "// &
1898 "when the final values are far away from zero. "// &
1899 "This keyword controls the exponential damping in the Fourier transform "// &
1900 "(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
1901 "For negative values (the default), calculates the damping at the run time so that the last point "// &
1902 "in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
1903 "the moments trace is reduced by factor of e^(-1).", &
1904 type_of_var=real_t, &
1905 unit_str="fs", &
1906 default_r_val=-1.0_dp/femtoseconds)
1907 CALL section_add_keyword(section, keyword)
1908 CALL keyword_release(keyword)
1909 CALL keyword_create(keyword, __location__, "FT_START_TIME", &
1910 description="The starting time from which damping is applied and from which on the trace is "// &
1911 "considered for the Fourier transform (Fourier transform is used for the calculation of "// &
1912 "MOMENTS_FT and POLARIZABILITY). Useful for real-time pulse - "// &
1913 "one can specify the center of the pulse as the starting point.", &
1914 type_of_var=real_t, &
1915 unit_str="fs", &
1916 default_r_val=0.0_dp)
1917 CALL section_add_keyword(section, keyword)
1918 CALL keyword_release(keyword)
1919
1920 END SUBROUTINE create_rtbse_section
1921
1922! **************************************************************************************************
1923!> \brief Create CP2K input section for the SCCS model
1924!> \param section ...
1925!> \par History:
1926!> - Creation (10.10.2013,MK)
1927!> \author Matthias Krack (MK)
1928!> \version 1.0
1929! **************************************************************************************************
1930 SUBROUTINE create_sccs_section(section)
1931
1932 TYPE(section_type), POINTER :: section
1933
1934 TYPE(keyword_type), POINTER :: keyword
1935 TYPE(section_type), POINTER :: subsection
1936
1937 cpassert(.NOT. ASSOCIATED(section))
1938
1939 CALL section_create(section, __location__, &
1940 name="SCCS", &
1941 description="Define the parameters for self-consistent continuum solvation (SCCS) model", &
1942 citations=(/fattebert2002, andreussi2012, yin2017/), &
1943 n_keywords=8, &
1944 n_subsections=2, &
1945 repeats=.false.)
1946
1947 NULLIFY (keyword)
1948
1949 CALL keyword_create(keyword, __location__, &
1950 name="_SECTION_PARAMETERS_", &
1951 description="Controls the activation of the SCCS section", &
1952 usage="&SCCS ON", &
1953 default_l_val=.false., &
1954 lone_keyword_l_val=.true.)
1955 CALL section_add_keyword(section, keyword)
1956 CALL keyword_release(keyword)
1957
1958 CALL keyword_create(keyword, __location__, &
1959 name="ALPHA", &
1960 description="Solvent specific tunable parameter for the calculation of "// &
1961 "the repulsion term $G^\text{rep} = \alpha S$ "// &
1962 "where $S$ is the (quantum) surface of the cavity", &
1963 repeats=.false., &
1964 n_var=1, &
1965 type_of_var=real_t, &
1966 default_r_val=0.0_dp, &
1967 unit_str="mN/m")
1968 CALL section_add_keyword(section, keyword)
1969 CALL keyword_release(keyword)
1970
1971 CALL keyword_create(keyword, __location__, &
1972 name="BETA", &
1973 description="Solvent specific tunable parameter for the calculation of "// &
1974 "the dispersion term $G^\text{dis} = \beta V$ "// &
1975 "where $V$ is the (quantum) volume of the cavity", &
1976 repeats=.false., &
1977 n_var=1, &
1978 type_of_var=real_t, &
1979 default_r_val=0.0_dp, &
1980 unit_str="GPa")
1981 CALL section_add_keyword(section, keyword)
1982 CALL keyword_release(keyword)
1983
1984 CALL keyword_create(keyword, __location__, &
1985 name="DELTA_RHO", &
1986 description="Numerical increment for the calculation of the (quantum) "// &
1987 "surface of the solute cavity", &
1988 repeats=.false., &
1989 n_var=1, &
1990 type_of_var=real_t, &
1991 default_r_val=2.0e-5_dp)
1992 CALL section_add_keyword(section, keyword)
1993 CALL keyword_release(keyword)
1994
1995 CALL keyword_create(keyword, __location__, &
1996 name="DERIVATIVE_METHOD", &
1997 description="Method for the calculation of the numerical derivatives on the real-space grids", &
1998 usage="DERIVATIVE_METHOD cd5", &
1999 repeats=.false., &
2000 n_var=1, &
2001 default_i_val=sccs_derivative_fft, &
2002 enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), &
2003 enum_i_vals=(/sccs_derivative_fft, &
2004 sccs_derivative_cd3, &
2005 sccs_derivative_cd5, &
2006 sccs_derivative_cd7/), &
2007 enum_desc=s2a("Fast Fourier transformation", &
2008 "3-point stencil central differences", &
2009 "5-point stencil central differences", &
2010 "7-point stencil central differences"))
2011 CALL section_add_keyword(section, keyword)
2012 CALL keyword_release(keyword)
2013
2014 CALL keyword_create(keyword, __location__, &
2015 name="RELATIVE_PERMITTIVITY", &
2016 variants=s2a("DIELECTRIC_CONSTANT", "EPSILON_RELATIVE", "EPSILON_SOLVENT"), &
2017 description="Relative permittivity (dielectric constant) of the solvent (medium)", &
2018 repeats=.false., &
2019 n_var=1, &
2020 type_of_var=real_t, &
2021 default_r_val=80.0_dp, &
2022 usage="RELATIVE_PERMITTIVITY 78.36")
2023 CALL section_add_keyword(section, keyword)
2024 CALL keyword_release(keyword)
2025
2026 CALL keyword_create(keyword, __location__, &
2027 name="EPS_SCCS", &
2028 variants=s2a("EPS_ITER", "TAU_POL"), &
2029 description="Tolerance for the convergence of the polarisation density, "// &
2030 "i.e. requested accuracy for the SCCS iteration cycle", &
2031 repeats=.false., &
2032 n_var=1, &
2033 type_of_var=real_t, &
2034 default_r_val=1.0e-6_dp, &
2035 usage="EPS_ITER 1.0E-7")
2036 CALL section_add_keyword(section, keyword)
2037 CALL keyword_release(keyword)
2038
2039 CALL keyword_create(keyword, __location__, &
2040 name="EPS_SCF", &
2041 description="The SCCS iteration cycle is activated only if the SCF iteration cycle "// &
2042 "is converged to this threshold value", &
2043 repeats=.false., &
2044 n_var=1, &
2045 type_of_var=real_t, &
2046 default_r_val=0.5_dp, &
2047 usage="EPS_SCF 1.0E-2")
2048 CALL section_add_keyword(section, keyword)
2049 CALL keyword_release(keyword)
2050
2051 CALL keyword_create(keyword, __location__, &
2052 name="GAMMA", &
2053 variants=s2a("SURFACE_TENSION"), &
2054 description="Surface tension of the solvent used for the calculation of "// &
2055 "the cavitation term $G^\text{cav} = \gamma S$ "// &
2056 "where $S$ is the (quantum) surface of the cavity", &
2057 repeats=.false., &
2058 n_var=1, &
2059 type_of_var=real_t, &
2060 default_r_val=0.0_dp, &
2061 unit_str="mN/m")
2062 CALL section_add_keyword(section, keyword)
2063 CALL keyword_release(keyword)
2064
2065 CALL keyword_create(keyword, __location__, &
2066 name="MAX_ITER", &
2067 description="Maximum number of SCCS iteration steps performed to converge "// &
2068 "within the given tolerance", &
2069 repeats=.false., &
2070 n_var=1, &
2071 type_of_var=integer_t, &
2072 default_i_val=100, &
2073 usage="MAX_ITER 50")
2074 CALL section_add_keyword(section, keyword)
2075 CALL keyword_release(keyword)
2076
2077 CALL keyword_create(keyword, __location__, &
2078 name="METHOD", &
2079 description="Method used for the smoothing of the dielectric function", &
2080 usage="METHOD Fattebert-Gygi", &
2081 default_i_val=sccs_andreussi, &
2082 enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), &
2083 enum_i_vals=(/sccs_andreussi, sccs_fattebert_gygi/), &
2084 enum_desc=s2a("Smoothing function proposed by Andreussi et al.", &
2085 "Smoothing function proposed by Fattebert and Gygi"))
2086 CALL section_add_keyword(section, keyword)
2087 CALL keyword_release(keyword)
2088
2089 CALL keyword_create(keyword, __location__, &
2090 name="MIXING", &
2091 variants=(/"ETA"/), &
2092 description="Mixing parameter (Hartree damping) employed during the iteration procedure", &
2093 repeats=.false., &
2094 n_var=1, &
2095 type_of_var=real_t, &
2096 default_r_val=0.6_dp, &
2097 usage="MIXING 0.2")
2098 CALL section_add_keyword(section, keyword)
2099 CALL keyword_release(keyword)
2100
2101 NULLIFY (subsection)
2102
2103 CALL section_create(subsection, __location__, &
2104 name="ANDREUSSI", &
2105 description="Define the parameters of the dielectric smoothing function proposed by "// &
2106 "Andreussi et al.", &
2107 citations=(/andreussi2012/), &
2108 n_keywords=2, &
2109 n_subsections=0, &
2110 repeats=.false.)
2111
2112 CALL keyword_create(keyword, __location__, &
2113 name="RHO_MAX", &
2114 description="Maximum density value used for the smoothing of the dielectric function", &
2115 repeats=.false., &
2116 n_var=1, &
2117 type_of_var=real_t, &
2118 default_r_val=0.0035_dp, &
2119 usage="RHO_MAX 0.01")
2120 CALL section_add_keyword(subsection, keyword)
2121 CALL keyword_release(keyword)
2122
2123 CALL keyword_create(keyword, __location__, &
2124 name="RHO_MIN", &
2125 description="Minimum density value used for the smoothing of the dielectric function", &
2126 repeats=.false., &
2127 n_var=1, &
2128 type_of_var=real_t, &
2129 default_r_val=0.0001_dp, &
2130 usage="RHO_MIN 0.0003")
2131 CALL section_add_keyword(subsection, keyword)
2132 CALL keyword_release(keyword)
2133
2134 CALL section_add_subsection(section, subsection)
2135 CALL section_release(subsection)
2136
2137 CALL section_create(subsection, __location__, &
2138 name="FATTEBERT-GYGI", &
2139 description="Define the parameters of the dielectric smoothing function proposed by "// &
2140 "Fattebert and Gygi", &
2141 citations=(/fattebert2002/), &
2142 n_keywords=2, &
2143 n_subsections=0, &
2144 repeats=.false.)
2145
2146 CALL keyword_create(keyword, __location__, &
2147 name="BETA", &
2148 description="Parameter &beta; changes the width of the interface solute-solvent", &
2149 repeats=.false., &
2150 n_var=1, &
2151 type_of_var=real_t, &
2152 default_r_val=1.7_dp, &
2153 usage="BETA 1.3")
2154 CALL section_add_keyword(subsection, keyword)
2155 CALL keyword_release(keyword)
2156
2157 CALL keyword_create(keyword, __location__, &
2158 name="RHO_ZERO", &
2159 variants=(/"RHO0"/), &
2160 description="Parameter $\rho_0$ defines the critical density in the middle "// &
2161 "of the interface solute-solvent", &
2162 repeats=.false., &
2163 n_var=1, &
2164 type_of_var=real_t, &
2165 default_r_val=0.0006_dp, &
2166 usage="RHO_ZERO 0.0004")
2167 CALL section_add_keyword(subsection, keyword)
2168 CALL keyword_release(keyword)
2169
2170 CALL section_add_subsection(section, subsection)
2171 CALL section_release(subsection)
2172
2173 END SUBROUTINE create_sccs_section
2174
2175END 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:574
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:569
input_constants::do_bch
integer, parameter, public do_bch
Definition input_constants.F:924
input_constants::do_admm_purify_mo_no_diag
integer, parameter, public do_admm_purify_mo_no_diag
Definition input_constants.F:854
input_constants::do_etrs
integer, parameter, public do_etrs
Definition input_constants.F:930
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:869
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:608
input_constants::do_pade
integer, parameter, public do_pade
Definition input_constants.F:924
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:854
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:614
input_constants::do_admm_purify_none_dm
integer, parameter, public do_admm_purify_none_dm
Definition input_constants.F:854
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:934
input_constants::do_admm_purify_mcweeny
integer, parameter, public do_admm_purify_mcweeny
Definition input_constants.F:854
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:863
input_constants::plus_u_lowdin
integer, parameter, public plus_u_lowdin
Definition input_constants.F:892
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1152
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:869
input_constants::admm2_type
integer, parameter, public admm2_type
Definition input_constants.F:884
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:574
input_constants::do_cn
integer, parameter, public do_cn
Definition input_constants.F:930
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1152
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1152
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:569
input_constants::sccs_derivative_cd5
integer, parameter, public sccs_derivative_cd5
Definition input_constants.F:1197
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:869
input_constants::rel_zora_mp
integer, parameter, public rel_zora_mp
Definition input_constants.F:608
input_constants::plus_u_mulliken_charges
integer, parameter, public plus_u_mulliken_charges
Definition input_constants.F:892
input_constants::use_scf_wfn
integer, parameter, public use_scf_wfn
Definition input_constants.F:934
input_constants::no_admm_type
integer, parameter, public no_admm_type
Definition input_constants.F:884
input_constants::rel_zora
integer, parameter, public rel_zora
Definition input_constants.F:605
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:863
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1152
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:863
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:869
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:869
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:869
input_constants::do_admm_purify_cauchy_subspace
integer, parameter, public do_admm_purify_cauchy_subspace
Definition input_constants.F:854
input_constants::plus_u_mulliken
integer, parameter, public plus_u_mulliken
Definition input_constants.F:892
input_constants::kg_color_greedy
integer, parameter, public kg_color_greedy
Definition input_constants.F:1149
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:869
input_constants::admm1_type
integer, parameter, public admm1_type
Definition input_constants.F:884
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:869
input_constants::kg_color_dsatur
integer, parameter, public kg_color_dsatur
Definition input_constants.F:1149
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:869
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:943
input_constants::admms_type
integer, parameter, public admms_type
Definition input_constants.F:884
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:863
input_constants::rel_dkh
integer, parameter, public rel_dkh
Definition input_constants.F:605
input_constants::do_admm_purify_cauchy
integer, parameter, public do_admm_purify_cauchy
Definition input_constants.F:854
input_constants::sccs_fattebert_gygi
integer, parameter, public sccs_fattebert_gygi
Definition input_constants.F:1193
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:611
input_constants::sccs_derivative_cd7
integer, parameter, public sccs_derivative_cd7
Definition input_constants.F:1197
input_constants::rel_trans_molecule
integer, parameter, public rel_trans_molecule
Definition input_constants.F:611
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:611
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:934
input_constants::do_exact
integer, parameter, public do_exact
Definition input_constants.F:924
input_constants::sccs_derivative_fft
integer, parameter, public sccs_derivative_fft
Definition input_constants.F:1197
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:614
input_constants::rtp_method_tddft
integer, parameter, public rtp_method_tddft
Definition input_constants.F:943
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:605
input_constants::rtp_bse_ham_g0w0
integer, parameter, public rtp_bse_ham_g0w0
Definition input_constants.F:946
input_constants::do_taylor
integer, parameter, public do_taylor
Definition input_constants.F:924
input_constants::do_admm_purify_mo_diag
integer, parameter, public do_admm_purify_mo_diag
Definition input_constants.F:854
input_constants::do_em
integer, parameter, public do_em
Definition input_constants.F:930
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:569
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:569
input_constants::rtp_bse_ham_ks
integer, parameter, public rtp_bse_ham_ks
Definition input_constants.F:946
input_constants::sccs_derivative_cd3
integer, parameter, public sccs_derivative_cd3
Definition input_constants.F:1197
input_constants::rel_sczora_mp
integer, parameter, public rel_sczora_mp
Definition input_constants.F:608
input_constants::admmq_type
integer, parameter, public admmq_type
Definition input_constants.F:884
input_constants::sccs_andreussi
integer, parameter, public sccs_andreussi
Definition input_constants.F:1193
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:569
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:881
input_constants::do_arnoldi
integer, parameter, public do_arnoldi
Definition input_constants.F:924
input_constants::admmp_type
integer, parameter, public admmp_type
Definition input_constants.F:884
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:881
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:869
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:966
input_cp2k_dft::create_mgrid_section
subroutine, public create_mgrid_section(section, create_subsections)
creates the multigrid
Definition input_cp2k_dft.F:1136
input_cp2k_dft::create_dft_section
subroutine, public create_dft_section(section)
creates the dft section
Definition input_cp2k_dft.F:119
input_cp2k_dft::create_interp_section
subroutine, public create_interp_section(section)
creates the interpolation section
Definition input_cp2k_dft.F:1246
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:184
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
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