(git:419edc0)
Loading...
Searching...
No Matches
input_cp2k_scf.F
Go to the documentation of this file.
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 scf section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> 07.2024 moved out of input_cp2k_dft [JGH]
13!> \author fawzi
14! **************************************************************************************************
15MODULE input_cp2k_scf
16 USE bibliography, ONLY: becke1988b,&
17 holmberg2017,&
18 holmberg2018,&
19 schiffmann2015,&
20 stewart1982,&
21 vandevondele2003,&
22 vandevondele2005a,&
23 weber2008
24 USE cp_output_handling, ONLY: add_last_numeric,&
25 cp_print_key_section_create,&
26 high_print_level,&
27 low_print_level
28 USE cp_units, ONLY: cp_unit_to_cp2k
29 USE input_constants, ONLY: &
30 atomic_guess, becke_cutoff_element, becke_cutoff_global, broyden_type_1, &
31 broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
32 broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
33 cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
34 cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
35 cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
36 diag_filter_matrix, diag_ot, diag_standard, eht_guess, gaussian, general_roks, &
37 high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, &
38 jacobian_fd2, jacobian_fd2_backward, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, &
39 mopac_guess, no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, &
40 ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, &
41 ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
42 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
43 ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
44 ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
45 outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
46 outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
47 outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
48 outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
49 outer_scf_s2_constraint, radius_covalent, radius_default, radius_single, radius_user, &
50 radius_vdw, random_guess, restart_guess, shape_function_density, shape_function_gaussian, &
51 smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess
52 USE input_keyword_types, ONLY: keyword_create,&
53 keyword_release,&
54 keyword_type
55 USE input_section_types, ONLY: section_add_keyword,&
56 section_add_subsection,&
57 section_create,&
58 section_release,&
59 section_type
60 USE input_val_types, ONLY: integer_t,&
61 real_t
62 USE kinds, ONLY: dp
63 USE qs_density_mixing_types, ONLY: create_mixing_section
64 USE qs_fb_input, ONLY: create_filtermatrix_section
65 USE qs_mom_types, ONLY: create_mom_section
66 USE string_utilities, ONLY: newline,&
67 s2a
68#include "./base/base_uses.f90"
69
70 IMPLICIT NONE
71 PRIVATE
72
73 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_scf'
74
75 PUBLIC :: create_scf_section, create_cdft_control_section
76
77CONTAINS
78
79! **************************************************************************************************
80!> \brief creates the structure of the section with the DFT SCF parameters
81!> \param section will contain the SCF section
82!> \author fawzi
83! **************************************************************************************************
84 SUBROUTINE create_scf_section(section)
85 TYPE(section_type), POINTER :: section
86
87 TYPE(keyword_type), POINTER :: keyword
88 TYPE(section_type), POINTER :: print_key, subsection
89
90 NULLIFY (print_key)
91
92 cpassert(.NOT. ASSOCIATED(section))
93 CALL section_create(section, __location__, name="scf", &
94 description="Parameters needed to perform an SCF run.", &
95 n_keywords=18, n_subsections=7, repeats=.false.)
96
97 NULLIFY (subsection)
98
99 CALL create_ot_section(subsection)
100 CALL section_add_subsection(section, subsection)
101 CALL section_release(subsection)
102
103 CALL create_diagonalization_section(subsection)
104 CALL section_add_subsection(section, subsection)
105 CALL section_release(subsection)
106
107 CALL create_outer_scf_section(subsection)
108 CALL section_add_subsection(section, subsection)
109 CALL section_release(subsection)
110
111 CALL create_smear_section(subsection)
112 CALL section_add_subsection(section, subsection)
113 CALL section_release(subsection)
114
115 CALL create_mixing_section(subsection)
116 CALL section_add_subsection(section, subsection)
117 CALL section_release(subsection)
118
119 CALL create_mom_section(subsection)
120 CALL section_add_subsection(section, subsection)
121 CALL section_release(subsection)
122
123 NULLIFY (keyword)
124
125 CALL keyword_create(keyword, __location__, name="MAX_ITER_LUMO", &
126 variants=(/"MAX_ITER_LUMOS"/), &
127 description="Maximum number of iterations for the calculation of the LUMO energies "// &
128 "with the OT eigensolver.", &
129 usage="MAX_ITER_LUMO 100", default_i_val=299)
130 CALL section_add_keyword(section, keyword)
131 CALL keyword_release(keyword)
132
133 CALL keyword_create(keyword, __location__, name="EPS_LUMO", &
134 variants=(/"EPS_LUMOS"/), &
135 description="Target accuracy for the calculation of the LUMO energies with the OT eigensolver.", &
136 usage="EPS_LUMO 1.0E-6", default_r_val=1.0e-5_dp)
137 CALL section_add_keyword(section, keyword)
138 CALL keyword_release(keyword)
139
140 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
141 description="Maximum number of SCF iteration to be performed for one optimization", &
142 usage="MAX_SCF 200", default_i_val=50)
143 CALL section_add_keyword(section, keyword)
144 CALL keyword_release(keyword)
145
146 CALL keyword_create(keyword, __location__, name="MAX_SCF_HISTORY", variants=(/"MAX_SCF_HIST"/), &
147 description="Maximum number of SCF iterations after the history pipeline is filled", &
148 usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
149 CALL section_add_keyword(section, keyword)
150 CALL keyword_release(keyword)
151
152 CALL keyword_create(keyword, __location__, name="MAX_DIIS", &
153 variants=(/"MAX_DIIS_BUFFER_SIZE"/), &
154 description="Maximum number of DIIS vectors to be used", &
155 usage="MAX_DIIS 3", default_i_val=4)
156 CALL section_add_keyword(section, keyword)
157 CALL keyword_release(keyword)
158
159 CALL keyword_create(keyword, __location__, name="LEVEL_SHIFT", &
160 variants=(/"LSHIFT"/), &
161 description="Use level shifting to improve convergence", &
162 unit_str="au_e", &
163 usage="LEVEL_SHIFT 0.1", &
164 default_r_val=0.0_dp)
165 CALL section_add_keyword(section, keyword)
166 CALL keyword_release(keyword)
167
168 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
169 description="Target accuracy for the SCF convergence.", &
170 usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
171 CALL section_add_keyword(section, keyword)
172 CALL keyword_release(keyword)
173
174 CALL keyword_create(keyword, __location__, name="EPS_SCF_HISTORY", variants=(/"EPS_SCF_HIST"/), &
175 description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
176 usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 CALL keyword_create(keyword, __location__, name="CHOLESKY", &
181 description="If the cholesky method should be used for computing "// &
182 "the inverse of S, and in this case calling which Lapack routines", &
183 usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
184 enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
185 enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
186 "Reduce is replaced by two restore", &
187 "Restore uses operator multiply by inverse of the triangular matrix", &
188 "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
189 enum_i_vals=(/cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr/))
190 CALL section_add_keyword(section, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="EPS_EIGVAL", &
194 description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
195 usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
196 CALL section_add_keyword(section, keyword)
197 CALL keyword_release(keyword)
198
199 CALL keyword_create(keyword, __location__, name="EPS_DIIS", &
200 description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// &
201 " Default for OT/DIIS is never to switch.", &
202 usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
203 CALL section_add_keyword(section, keyword)
204 CALL keyword_release(keyword)
205
206 CALL keyword_create( &
207 keyword, __location__, name="SCF_GUESS", &
208 description="Change the initial guess for the wavefunction.", &
209 usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
210 enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
211 "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
212 enum_desc=s2a("Generate an atomic density using the atomic code", &
213 "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
214 "Use random wavefunction coefficients.", &
215 "Diagonalize the core hamiltonian for an initial guess.", &
216 "Extrapolated from previous RESTART files.", &
217 "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
218 "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
219 "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
220 "Skip initial guess (only for non-self consistent methods)."), &
221 enum_i_vals=(/atomic_guess, restart_guess, random_guess, core_guess, &
222 history_guess, mopac_guess, eht_guess, sparse_guess, no_guess/))
223 CALL section_add_keyword(section, keyword)
224 CALL keyword_release(keyword)
225
226 CALL keyword_create(keyword, __location__, name="NROW_BLOCK", &
227 description="sets the number of rows in a scalapack block", &
228 usage="NROW_BLOCK 31", default_i_val=32)
229 CALL section_add_keyword(section, keyword)
230 CALL keyword_release(keyword)
231
232 CALL keyword_create(keyword, __location__, name="NCOL_BLOCK", &
233 description="Sets the number of columns in a scalapack block", &
234 usage="NCOL_BLOCK 31", default_i_val=32)
235 CALL section_add_keyword(section, keyword)
236 CALL keyword_release(keyword)
237
238 CALL keyword_create(keyword, __location__, name="ADDED_MOS", &
239 description="Number of additional MOS added for each spin. Use -1 to add all available. "// &
240 "alpha/beta spin can be specified independently (if spin-polarized calculation requested).", &
241 usage="ADDED_MOS", default_i_val=0, n_var=-1)
242 CALL section_add_keyword(section, keyword)
243 CALL keyword_release(keyword)
244
245 CALL keyword_create(keyword, __location__, &
246 name="ROKS_SCHEME", &
247 description="Selects the ROKS scheme when ROKS is applied.", &
248 usage="ROKS_SCHEME HIGH-SPIN", &
249 repeats=.false., &
250 n_var=1, &
251 enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
252 enum_i_vals=(/general_roks, high_spin_roks/), &
253 default_i_val=high_spin_roks)
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 CALL keyword_create(keyword, __location__, &
258 name="ROKS_F", &
259 variants=(/"F_ROKS"/), &
260 description="Allows to define the parameter f for the "// &
261 "general ROKS scheme.", &
262 usage="ROKS_F 1/2", &
263 repeats=.false., &
264 n_var=1, &
265 type_of_var=real_t, &
266 default_r_val=0.5_dp)
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 CALL keyword_create(keyword, __location__, &
271 name="ROKS_PARAMETERS", &
272 variants=(/"ROKS_PARAMETER"/), &
273 description="Allows to define all parameters for the high-spin "// &
274 "ROKS scheme explicitly. "// &
275 "The full set of 6 parameters has to be specified "// &
276 "in the order acc, bcc, aoo, boo, avv, bvv", &
277 usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
278 repeats=.false., &
279 n_var=6, &
280 type_of_var=real_t, &
281 default_r_vals=(/-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp/))
282 CALL section_add_keyword(section, keyword)
283 CALL keyword_release(keyword)
284
285 CALL keyword_create(keyword, __location__, name="IGNORE_CONVERGENCE_FAILURE", &
286 description="If true, only a warning is issued if an SCF "// &
287 "iteration has not converged. By default, a run is aborted "// &
288 "if the required convergence criteria have not been achieved.", &
289 usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
290 default_l_val=.false., &
291 lone_keyword_l_val=.true.)
292 CALL section_add_keyword(section, keyword)
293 CALL keyword_release(keyword)
294
295 CALL keyword_create(keyword, __location__, name="FORCE_SCF_CALCULATION", &
296 description="Request a SCF type solution even for nonSCF methods. ", &
297 usage="FORCE_SCF_CALCULATION logical_value", &
298 default_l_val=.false., &
299 lone_keyword_l_val=.true.)
300 CALL section_add_keyword(section, keyword)
301 CALL keyword_release(keyword)
302
303 CALL section_create(subsection, __location__, name="PRINT", &
304 description="Printing of information during the SCF.", repeats=.false.)
305
306 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
307 description="Controls the dumping of the MO restart file during SCF. "// &
308 "By default keeps a short history of three restarts. "// &
309 "See also RESTART_HISTORY", &
310 print_level=low_print_level, common_iter_levels=3, &
311 each_iter_names=s2a("QS_SCF"), each_iter_values=(/20/), &
312 add_last=add_last_numeric, filename="RESTART")
313 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
314 description="Specifies the maximum number of backup copies.", &
315 usage="BACKUP_COPIES {int}", &
316 default_i_val=1)
317 CALL section_add_keyword(print_key, keyword)
318 CALL keyword_release(keyword)
319 CALL section_add_subsection(subsection, print_key)
320 CALL section_release(print_key)
321
322 CALL cp_print_key_section_create( &
323 print_key, __location__, "RESTART_HISTORY", &
324 description="Dumps unique MO restart files during the run keeping all of them.", &
325 print_level=low_print_level, common_iter_levels=0, &
326 each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
327 each_iter_values=(/500, 500, 500, 500, 500, 500, 500/), &
328 filename="RESTART")
329 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
330 description="Specifies the maximum number of backup copies.", &
331 usage="BACKUP_COPIES {int}", &
332 default_i_val=1)
333 CALL section_add_keyword(print_key, keyword)
334 CALL keyword_release(keyword)
335 CALL section_add_subsection(subsection, print_key)
336 CALL section_release(print_key)
337
338 CALL cp_print_key_section_create(print_key, __location__, "iteration_info", &
339 description="Controls the printing of basic iteration information during the SCF.", &
340 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
341 CALL keyword_create(keyword, __location__, name="time_cumul", &
342 description="If the printkey is activated switches the printing of timings"// &
343 " to cumulative (over the SCF).", &
344 default_l_val=.false., lone_keyword_l_val=.true.)
345 CALL section_add_keyword(print_key, keyword)
346 CALL keyword_release(keyword)
347 CALL section_add_subsection(subsection, print_key)
348 CALL section_release(print_key)
349
350 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
351 description="Controls the printing of basic information during the SCF.", &
352 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
353 CALL section_add_subsection(subsection, print_key)
354 CALL section_release(print_key)
355
356 CALL cp_print_key_section_create(print_key, __location__, "MO_ORTHONORMALITY", &
357 description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
358 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
359 CALL section_add_subsection(subsection, print_key)
360 CALL section_release(print_key)
361
362 CALL cp_print_key_section_create(print_key, __location__, "MO_MAGNITUDE", &
363 description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
364 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
365 CALL section_add_subsection(subsection, print_key)
366 CALL section_release(print_key)
367
368 CALL cp_print_key_section_create(print_key, __location__, "detailed_energy", &
369 description="Controls the printing of detailed energy information.", &
370 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
371 CALL section_add_subsection(subsection, print_key)
372 CALL section_release(print_key)
373
374 CALL cp_print_key_section_create(print_key, __location__, "diis_info", &
375 description="Controls the printing of DIIS information.", &
376 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
377 CALL section_add_subsection(subsection, print_key)
378 CALL section_release(print_key)
379
380 CALL cp_print_key_section_create(print_key, __location__, "total_densities", &
381 description="Controls the printing of total densities.", &
382 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
383 CALL section_add_subsection(subsection, print_key)
384 CALL section_release(print_key)
385
386 CALL cp_print_key_section_create(print_key, __location__, "Lanczos", &
387 description="Controls the printing of information on Lanczos refinement iterations.", &
388 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
389 CALL section_add_subsection(subsection, print_key)
390 CALL section_release(print_key)
391
392 CALL cp_print_key_section_create( &
393 print_key, __location__, "DIAG_SUB_SCF", &
394 description="Controls the printing of information on subspace diagonalization internal loop. ", &
395 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
396 CALL section_add_subsection(subsection, print_key)
397 CALL section_release(print_key)
398
399 CALL cp_print_key_section_create(print_key, __location__, "Davidson", &
400 description="Controls the printing of information on Davidson iterations.", &
401 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
402 CALL section_add_subsection(subsection, print_key)
403 CALL section_release(print_key)
404
405 CALL cp_print_key_section_create(print_key, __location__, "FILTER_MATRIX", &
406 description="Controls the printing of information on Filter Matrix method.", &
407 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
408 CALL section_add_subsection(subsection, print_key)
409 CALL section_release(print_key)
410
411 CALL keyword_create(keyword, __location__, name="DM_RESTART_WRITE", &
412 description="Write the density matrix into a binary file at the end of the SCF.", &
413 usage="DM_RESTART_WRITE", default_l_val=.false., lone_keyword_l_val=.true.)
414 CALL section_add_keyword(subsection, keyword)
415 CALL keyword_release(keyword)
416
417 CALL section_add_subsection(section, subsection)
418 CALL section_release(subsection)
419
420 END SUBROUTINE create_scf_section
421
422! **************************************************************************************************
423!> \brief creates the structure of the section with SCF parameters
424!> controlling an other loop
425!> \param section will contain the SCF section
426!> \author Joost VandeVondele [2006.03]
427! **************************************************************************************************
428 SUBROUTINE create_outer_scf_section(section)
429 TYPE(section_type), POINTER :: section
430
431 TYPE(keyword_type), POINTER :: keyword
432 TYPE(section_type), POINTER :: subsection
433
434 cpassert(.NOT. ASSOCIATED(section))
435 CALL section_create(section, __location__, name="OUTER_SCF", &
436 description="parameters controlling the outer SCF loop", &
437 n_keywords=13, n_subsections=1, repeats=.false.)
438
439 NULLIFY (keyword)
440
441 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
442 description="controls the activation of the outer SCF loop", &
443 usage="&OUTER_SCF ON", default_l_val=.false., lone_keyword_l_val=.true.)
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 ! add CDFT_OPT section
448 NULLIFY (subsection)
449 CALL create_cdft_opt_section(subsection)
450 CALL section_add_subsection(section, subsection)
451 CALL section_release(subsection)
452
453 CALL keyword_create(keyword, __location__, name="TYPE", &
454 description="Specifies which kind of outer SCF should be employed", &
455 usage="TYPE DDAPC_CONSTRAINT ", &
456 default_i_val=outer_scf_none, &
457 enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
458 "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
459 enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
460 "Enforce a constraint on the S2, requires the corresponding section", &
461 "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
462 "are defined", &
463 "Enforce a constraint on a generic CDFT weight population. "// &
464 "Requires the corresponding section QS&CDFT"// &
465 " which determines the type of weight used.", &
466 "Do nothing in the outer loop, useful for resetting the inner loop,"), &
467 enum_i_vals=(/outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
468 outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none/))
469 CALL section_add_keyword(section, keyword)
470 CALL keyword_release(keyword)
471
472 CALL keyword_create(keyword, __location__, name="OPTIMIZER", &
473 description="Method used to bring the outer loop to a stationary point", &
474 usage="OPTIMIZER SD", &
475 default_i_val=outer_scf_optimizer_none, &
476 enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
477 enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
478 "Uses a Direct Inversion in the Iterative Subspace method", &
479 "Do nothing, useful only with the none type", &
480 "Bisection of the gradient, useful for difficult one dimensional cases", &
481 "Broyden's method. Variant defined in BROYDEN_TYPE.", &
482 "Newton's method. Only compatible with CDFT constraints.", &
483 "Secant method. Only for one dimensional cases. See Broyden for "// &
484 "multidimensional cases.", &
485 "Newton's method with backtracking line search to find the optimal step size. "// &
486 "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
487 "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
488 "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
489 "each iteration performs a full SCF calculation."), &
490 enum_i_vals=(/outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
491 outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
492 outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
493 outer_scf_optimizer_newton_ls/))
494 CALL section_add_keyword(section, keyword)
495 CALL keyword_release(keyword)
496
497 CALL keyword_create(keyword, __location__, name="BISECT_TRUST_COUNT", &
498 description="Maximum number of times the same point will be used in bisection,"// &
499 " a small number guards against the effect of wrongly converged states.", &
500 usage="BISECT_TRUST_COUNT 5", default_i_val=10)
501 CALL section_add_keyword(section, keyword)
502 CALL keyword_release(keyword)
503
504 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
505 description="The target gradient of the outer SCF variables. "// &
506 "Notice that the EPS_SCF of the inner loop also determines "// &
507 "the value that can be reached in the outer loop, "// &
508 "typically EPS_SCF of the outer loop must be smaller "// &
509 "than or equal to EPS_SCF of the inner loop.", &
510 usage="EPS_SCF 1.0E-6 ", default_r_val=1.0e-5_dp)
511 CALL section_add_keyword(section, keyword)
512 CALL keyword_release(keyword)
513
514 CALL keyword_create(keyword, __location__, name="DIIS_BUFFER_LENGTH", &
515 description="Maximum number of DIIS vectors used ", &
516 usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
517 CALL section_add_keyword(section, keyword)
518 CALL keyword_release(keyword)
519
520 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
521 description="Number of past states used in the extrapolation of the variables during e.g. MD", &
522 usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
523 CALL section_add_keyword(section, keyword)
524 CALL keyword_release(keyword)
525
526 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
527 description="The maximum number of outer loops ", &
528 usage="MAX_SCF 20", default_i_val=50)
529 CALL section_add_keyword(section, keyword)
530 CALL keyword_release(keyword)
531
532 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
533 description="The initial step_size used in the optimizer (currently steepest descent). "// &
534 "Note that in cases where a sadle point is sought for (constrained DFT),"// &
535 " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
536 "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
537 "optimizer.", &
538 usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
539 CALL section_add_keyword(section, keyword)
540 CALL keyword_release(keyword)
541
542 END SUBROUTINE create_outer_scf_section
543
544! **************************************************************************************************
545!> \brief makes the orbital transformation section
546!> \param section ...
547!> \par History
548!> 11.2004 created [Joost VandeVondele]
549! **************************************************************************************************
550 SUBROUTINE create_ot_section(section)
551 TYPE(section_type), POINTER :: section
552
553 TYPE(keyword_type), POINTER :: keyword
554
555 cpassert(.NOT. ASSOCIATED(section))
556 CALL section_create(section, __location__, name="OT", &
557 description="Sets the various options for the orbital transformation (OT) method. "// &
558 "Default settings already provide an efficient, yet robust method. "// &
559 "Most systems benefit from using the FULL_ALL preconditioner "// &
560 "combined with a small value (0.001) of ENERGY_GAP. "// &
561 "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
562 "**Advantages:** "// &
563 "It's fast, because no expensive diagonalisation is performed. "// &
564 "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
565 "**Disadvantages:** "// &
566 "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
567 "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
568 n_keywords=27, n_subsections=0, repeats=.false., &
569 citations=(/vandevondele2003, weber2008/))
570
571 NULLIFY (keyword)
572
573 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
574 description="controls the activation of the ot method", &
575 usage="&OT T", &
576 default_l_val=.false., &
577 lone_keyword_l_val=.true.)
578 CALL section_add_keyword(section, keyword)
579 CALL keyword_release(keyword)
580
581 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
582 description="Algorithm to be used for OT", &
583 usage="ALGORITHM STRICT", &
584 default_i_val=ot_algo_taylor_or_diag, &
585 enum_c_vals=s2a("STRICT", "IRAC"), &
586 enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
587 "Orbital Transformation based Iterative Refinement "// &
588 "of the Approximative Congruence transformation (OT/IR)."), &
589 enum_i_vals=(/ot_algo_taylor_or_diag, ot_algo_irac/), &
590 citations=(/vandevondele2003, vandevondele2005a, weber2008/))
591 CALL section_add_keyword(section, keyword)
592 CALL keyword_release(keyword)
593
594 CALL keyword_create(keyword, __location__, name="IRAC_DEGREE", &
595 description="The refinement polynomial degree (2, 3 or 4).", &
596 usage="IRAC_DEGREE 4", &
597 default_i_val=4)
598 CALL section_add_keyword(section, keyword)
599 CALL keyword_release(keyword)
600
601 CALL keyword_create(keyword, __location__, name="MAX_IRAC", &
602 description="Maximum allowed refinement iteration.", &
603 usage="MAX_IRAC 5", &
604 default_i_val=50)
605 CALL section_add_keyword(section, keyword)
606 CALL keyword_release(keyword)
607
608 CALL keyword_create(keyword, __location__, name="ORTHO_IRAC", &
609 description="The orthogonality method.", &
610 usage="ORTHO_IRAC POLY", &
611 default_i_val=ot_chol_irac, &
612 enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
613 enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
614 enum_i_vals=(/ot_chol_irac, ot_poly_irac, ot_lwdn_irac/))
615 CALL section_add_keyword(section, keyword)
616 CALL keyword_release(keyword)
617
618 CALL keyword_create(keyword, __location__, name="EPS_IRAC_FILTER_MATRIX", &
619 description="Sets the threshold for filtering the matrices.", &
620 usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
621 default_r_val=0.0_dp)
622 CALL section_add_keyword(section, keyword)
623 CALL keyword_release(keyword)
624
625 CALL keyword_create(keyword, __location__, name="EPS_IRAC", &
626 description="Targeted accuracy during the refinement iteration.", &
627 usage="EPS_IRAC 1.0E-5", &
628 default_r_val=1.0e-10_dp)
629 CALL section_add_keyword(section, keyword)
630 CALL keyword_release(keyword)
631
632 CALL keyword_create(keyword, __location__, name="EPS_IRAC_QUICK_EXIT", &
633 description="Only one extra refinement iteration is "// &
634 "done when the norm is below this value.", &
635 usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
636 default_r_val=1.0e-5_dp)
637 CALL section_add_keyword(section, keyword)
638 CALL keyword_release(keyword)
639
640 CALL keyword_create(keyword, __location__, name="EPS_IRAC_SWITCH", &
641 description="The algorithm switches to the polynomial "// &
642 "refinement when the norm is below this value.", &
643 usage="EPS_IRAC_SWITCH 1.0E-3", &
644 default_r_val=1.0e-2_dp)
645 CALL section_add_keyword(section, keyword)
646 CALL keyword_release(keyword)
647
648 CALL keyword_create(keyword, __location__, name="ON_THE_FLY_LOC", &
649 description="On the fly localization of the molecular orbitals. "// &
650 "Can only be used with OT/IRAC.", &
651 usage="ON_THE_FLY_LOC T", &
652 default_l_val=.false.)
653 CALL section_add_keyword(section, keyword)
654 CALL keyword_release(keyword)
655
656 CALL keyword_create( &
657 keyword, __location__, name="MINIMIZER", &
658 description="Minimizer to be used with the OT method", &
659 usage="MINIMIZER DIIS", &
660 default_i_val=ot_mini_cg, &
661 enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
662 enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
663 " The total energy should decrease at every OT CG step if the line search is appropriate.", &
664 "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
665 "Broyden mixing approximating the inverse Hessian"), &
666 enum_i_vals=(/ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden/))
667 CALL section_add_keyword(section, keyword)
668 CALL keyword_release(keyword)
669
670 CALL keyword_create(keyword, __location__, name="SAFE_DIIS", &
671 variants=(/"SAFER_DIIS"/), &
672 description="Reject DIIS steps if they point away from the"// &
673 " minimum, do SD in that case.", &
674 usage="SAFE_DIIS ON", default_l_val=.true.)
675 CALL section_add_keyword(section, keyword)
676 CALL keyword_release(keyword)
677
678 CALL keyword_create(keyword, __location__, name="MAX_SCF_DIIS", &
679 description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
680 " SCF cycles after a switch to DIIS (see eps_diis).", &
681 usage="MAX_SCF_DIIS 20", &
682 default_i_val=0)
683 CALL section_add_keyword(section, keyword)
684 CALL keyword_release(keyword)
685
686 CALL keyword_create(keyword, __location__, name="N_HISTORY_VEC", &
687 variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
688 description="Number of history vectors to be used with DIIS or BROYDEN", &
689 usage="N_DIIS 4", &
690 default_i_val=7)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="BROYDEN_BETA", &
695 description="Underrelaxation for the broyden mixer", &
696 usage="BROYDEN_BETA 0.9", &
697 default_r_val=0.9_dp)
698 CALL section_add_keyword(section, keyword)
699 CALL keyword_release(keyword)
700
701 CALL keyword_create(keyword, __location__, name="BROYDEN_GAMMA", &
702 description="Backtracking parameter", &
703 usage="BROYDEN_GAMMA 0.5", &
704 default_r_val=0.5_dp)
705 CALL section_add_keyword(section, keyword)
706 CALL keyword_release(keyword)
707
708 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA", &
709 description="Curvature of energy functional.", &
710 usage="BROYDEN_SIGMA 0.25", &
711 default_r_val=0.25_dp)
712 CALL section_add_keyword(section, keyword)
713 CALL keyword_release(keyword)
714
715 CALL keyword_create(keyword, __location__, name="BROYDEN_ETA", &
716 description="Dampening of estimated energy curvature.", &
717 usage="BROYDEN_ETA 0.7", &
718 default_r_val=0.7_dp)
719 CALL section_add_keyword(section, keyword)
720 CALL keyword_release(keyword)
721
722 CALL keyword_create(keyword, __location__, name="BROYDEN_OMEGA", &
723 description="Growth limit of curvature.", &
724 usage="BROYDEN_OMEGA 1.1", &
725 default_r_val=1.1_dp)
726 CALL section_add_keyword(section, keyword)
727 CALL keyword_release(keyword)
728
729 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_DECREASE", &
730 description="Reduction of curvature on bad approximation.", &
731 usage="BROYDEN_SIGMA_DECREASE 0.7", &
732 default_r_val=0.7_dp)
733 CALL section_add_keyword(section, keyword)
734 CALL keyword_release(keyword)
735
736 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_MIN", &
737 description="Minimum adaptive curvature.", &
738 usage="BROYDEN_SIGMA_MIN 0.05", &
739 default_r_val=0.05_dp)
740 CALL section_add_keyword(section, keyword)
741 CALL keyword_release(keyword)
742
743 CALL keyword_create(keyword, __location__, name="BROYDEN_FORGET_HISTORY", &
744 description="Forget history on bad approximation", &
745 usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.false., &
746 lone_keyword_l_val=.true.)
747 CALL section_add_keyword(section, keyword)
748 CALL keyword_release(keyword)
749
750 CALL keyword_create(keyword, __location__, name="BROYDEN_ADAPTIVE_SIGMA", &
751 description="Enable adaptive curvature estimation", &
752 usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.true., &
753 lone_keyword_l_val=.true.)
754 CALL section_add_keyword(section, keyword)
755 CALL keyword_release(keyword)
756
757 CALL keyword_create(keyword, __location__, name="BROYDEN_ENABLE_FLIP", &
758 description="Ensure positive definite update", &
759 usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.true., &
760 lone_keyword_l_val=.true.)
761 CALL section_add_keyword(section, keyword)
762 CALL keyword_release(keyword)
763
764 CALL keyword_create(keyword, __location__, name="LINESEARCH", &
765 variants=(/"LINE_SEARCH"/), &
766 description="1D line search algorithm to be used with the OT minimizer,"// &
767 " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
768 " LINESEARCH GOLD should always find an electronic minimum."// &
769 " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
770 " in which successive OT CG steps do not decrease the total energy.", &
771 usage="LINESEARCH GOLD", &
772 default_i_val=ls_2pnt, &
773 enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
774 enum_desc=s2a("extrapolates usually based on 3 points,"// &
775 " uses additional points on demand, very robust.", &
776 "always take steps of fixed length", &
777 "extrapolate based on 3 points", &
778 "extrapolate based on 2 points", &
779 "perform 1D golden section search of the minimum (very expensive)"), &
780 enum_i_vals=(/ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold/))
781 CALL section_add_keyword(section, keyword)
782 CALL keyword_release(keyword)
783
784 CALL keyword_create( &
785 keyword, __location__, name="STEPSIZE", &
786 description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
787 " or to improve the CG behavior in the first few steps."// &
788 " The optimal value depends on the quality of the preconditioner."// &
789 " A negative values leaves the choice to CP2K depending on the preconditioner.", &
790 usage="STEPSIZE 0.4", &
791 default_r_val=-1.0_dp)
792 CALL section_add_keyword(section, keyword)
793 CALL keyword_release(keyword)
794
795 CALL keyword_create(keyword, __location__, name="GOLD_TARGET", &
796 description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
797 usage="GOLD_TARGET 0.1", &
798 default_r_val=0.01_dp)
799 CALL section_add_keyword(section, keyword)
800 CALL keyword_release(keyword)
801
802 CALL keyword_create( &
803 keyword, __location__, name="PRECONDITIONER", &
804 description="Type of preconditioner to be used with all minimization schemes. "// &
805 "They differ in effectiveness, cost of construction, cost of application. "// &
806 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
807 usage="PRECONDITIONER FULL_ALL", &
808 default_i_val=ot_precond_full_kinetic, &
809 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
810 "NONE"), &
811 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
812 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
813 "This preconditioner is recommended for almost all systems, except very large systems where "// &
814 "make_preconditioner would dominate the total computational cost.", &
815 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
816 "but cheaper to construct, "// &
817 "might be somewhat less robust. Recommended for large systems.", &
818 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
819 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
820 "use for very large systems.", &
821 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
822 "skip preconditioning"), &
823 enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
824 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/), &
825 citations=(/vandevondele2003, weber2008, schiffmann2015/))
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="CHOLESKY", &
830 description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
831 "Options on the algorithm to be used.", &
832 usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
833 enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
834 enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
835 "Reduce is replaced by two restore", &
836 "Restore uses operator multiply by inverse of the triangular matrix", &
837 "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
838 enum_i_vals=(/cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr/))
839 CALL section_add_keyword(section, keyword)
840 CALL keyword_release(keyword)
841
842 CALL keyword_create( &
843 keyword, __location__, name="PRECOND_SOLVER", &
844 description="How the preconditioner is applied to the residual.", &
845 usage="PRECOND_SOLVER DIRECT", &
846 default_i_val=ot_precond_solver_default, &
847 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
848 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
849 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
850 "Cholesky decomposition followed by explicit inversion "// &
851 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
852 "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
853 "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
854 enum_i_vals=(/ot_precond_solver_default, &
855 ot_precond_solver_direct, &
856 ot_precond_solver_inv_chol, &
857 ot_precond_solver_update/))
858 CALL section_add_keyword(section, keyword)
859 CALL keyword_release(keyword)
860
861 CALL keyword_create( &
862 keyword, __location__, name="ENERGY_GAP", &
863 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
864 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
865 "of the gap (can be a small number, e.g. 0.002)."// &
866 " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
867 " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
868 " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
869 usage="ENERGY_GAP 0.001", &
870 default_r_val=-1.0_dp)
871 CALL section_add_keyword(section, keyword)
872 CALL keyword_release(keyword)
873
874 CALL keyword_create( &
875 keyword, __location__, name="EPS_TAYLOR", &
876 variants=(/"EPSTAYLOR"/), &
877 description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
878 usage="EPS_TAYLOR 1.0E-15", &
879 default_r_val=1.0e-16_dp)
880 CALL section_add_keyword(section, keyword)
881 CALL keyword_release(keyword)
882
883 CALL keyword_create( &
884 keyword, __location__, name="MAX_TAYLOR", &
885 description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
886 " a slightly higher order could sometimes result in a small speedup.", &
887 usage="MAX_TAYLOR 5", &
888 default_i_val=4)
889 CALL section_add_keyword(section, keyword)
890 CALL keyword_release(keyword)
891
892 CALL keyword_create(keyword, __location__, name="ROTATION", &
893 description="Introduce additional variables so that rotations of the occupied"// &
894 " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
895 " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
896 " or fractional occupations.", &
897 usage="ROTATION", lone_keyword_l_val=.true., &
898 default_l_val=.false.)
899 CALL section_add_keyword(section, keyword)
900 CALL keyword_release(keyword)
901
902 CALL keyword_create(keyword, __location__, name="ENERGIES", &
903 description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
904 "(requires ROTATION and FD smearing to be active).", &
905 usage="ENERGIES", lone_keyword_l_val=.true., &
906 default_l_val=.false.)
907 CALL section_add_keyword(section, keyword)
908 CALL keyword_release(keyword)
909
910 CALL keyword_create(keyword, __location__, name="OCCUPATION_PRECONDITIONER", &
911 description="Preconditioner with the occupation numbers (FD smearing)", &
912 usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.true., &
913 default_l_val=.false.)
914 CALL section_add_keyword(section, keyword)
915 CALL keyword_release(keyword)
916
917 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY", &
918 description="Add a non-diagonal energy penalty (FD smearing)", &
919 usage="NONDIAG_ENERGY", lone_keyword_l_val=.true., &
920 default_l_val=.false.)
921 CALL section_add_keyword(section, keyword)
922 CALL keyword_release(keyword)
923
924 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY_STRENGTH", &
925 description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
926 usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
927 CALL section_add_keyword(section, keyword)
928 CALL keyword_release(keyword)
929
930 END SUBROUTINE create_ot_section
931
932! **************************************************************************************************
933!> \brief creates the diagonalization section
934!> \param section ...
935!> \par History
936!> 10.2008 created [JGH]
937! **************************************************************************************************
938 SUBROUTINE create_diagonalization_section(section)
939 TYPE(section_type), POINTER :: section
940
941 TYPE(keyword_type), POINTER :: keyword
942 TYPE(section_type), POINTER :: subsection
943
944 cpassert(.NOT. ASSOCIATED(section))
945 CALL section_create(section, __location__, name="DIAGONALIZATION", &
946 description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
947 n_keywords=0, n_subsections=1, repeats=.false.)
948
949 NULLIFY (keyword)
950
951 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
952 description="controls the activation of the diagonalization method", &
953 usage="&DIAGONALIZATION T", &
954 default_l_val=.false., &
955 lone_keyword_l_val=.true.)
956 CALL section_add_keyword(section, keyword)
957 CALL keyword_release(keyword)
958
959 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
960 description="Algorithm to be used for diagonalization", &
961 usage="ALGORITHM STANDARD", &
962 default_i_val=diag_standard, &
963 enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
964 enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
965 "Iterative diagonalization using OT method", &
966 "Block Krylov-space approach to self-consistent diagonalisation", &
967 "Preconditioned blocked Davidson", &
968 "Filter matrix diagonalization"), &
969 enum_i_vals=(/diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
970 diag_filter_matrix/))
971 CALL section_add_keyword(section, keyword)
972 CALL keyword_release(keyword)
973
974 CALL keyword_create(keyword, __location__, name="JACOBI_THRESHOLD", &
975 description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
976 usage="JACOBI_THRESHOLD 1.0E-6", &
977 default_r_val=1.0e-7_dp, &
978 citations=(/stewart1982/))
979 CALL section_add_keyword(section, keyword)
980 CALL keyword_release(keyword)
981
982 CALL keyword_create(keyword, __location__, name="EPS_JACOBI", &
983 description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
984 "method using Jacobi rotations is activated. This method is much faster than a "// &
985 "real diagonalization and it is even speeding up while achieving full convergence. "// &
986 "However, it needs a pre-converged wavefunction obtained by at least one real "// &
987 "diagonalization which is further optimized while keeping the original eigenvalue "// &
988 "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
989 "up calculations for large systems e.g. using a semi-empirical method.", &
990 usage="EPS_JACOBI 1.0E-5", &
991 default_r_val=0.0_dp, &
992 citations=(/stewart1982/))
993 CALL section_add_keyword(section, keyword)
994 CALL keyword_release(keyword)
995
996 CALL keyword_create(keyword, __location__, name="EPS_ADAPT", &
997 description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
998 usage="EPS_ADAPT 0.01", &
999 default_r_val=0._dp)
1000 CALL section_add_keyword(section, keyword)
1001 CALL keyword_release(keyword)
1002
1003 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1004 description="Maximum number of iterations in iterative diagonalization", &
1005 usage="MAX_ITER 20", &
1006 default_i_val=2)
1007 CALL section_add_keyword(section, keyword)
1008 CALL keyword_release(keyword)
1009
1010 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1011 description="Required accuracy in iterative diagonalization", &
1012 usage="EPS_ITER 1.e-8", &
1013 default_r_val=1.e-8_dp)
1014 CALL section_add_keyword(section, keyword)
1015 CALL keyword_release(keyword)
1016
1017 NULLIFY (subsection)
1018 CALL create_ot_section(subsection)
1019 CALL section_add_subsection(section, subsection)
1020 CALL section_release(subsection)
1021
1022 NULLIFY (subsection)
1023 CALL create_krylov_section(subsection)
1024 CALL section_add_subsection(section, subsection)
1025 CALL section_release(subsection)
1026
1027 NULLIFY (subsection)
1028 CALL create_diag_subspace_section(subsection)
1029 CALL section_add_subsection(section, subsection)
1030 CALL section_release(subsection)
1031
1032 NULLIFY (subsection)
1033 CALL create_davidson_section(subsection)
1034 CALL section_add_subsection(section, subsection)
1035 CALL section_release(subsection)
1036
1037 NULLIFY (subsection)
1038 CALL create_filtermatrix_section(subsection)
1039 CALL section_add_subsection(section, subsection)
1040 CALL section_release(subsection)
1041
1042 END SUBROUTINE create_diagonalization_section
1043
1044! **************************************************************************************************
1045!> \brief ...
1046!> \param section ...
1047! **************************************************************************************************
1048 SUBROUTINE create_davidson_section(section)
1049 TYPE(section_type), POINTER :: section
1050
1051 TYPE(keyword_type), POINTER :: keyword
1052
1053 cpassert(.NOT. ASSOCIATED(section))
1054 CALL section_create(section, __location__, name="DAVIDSON", &
1055 description=" ", &
1056 n_keywords=2, n_subsections=0, repeats=.false.)
1057
1058 NULLIFY (keyword)
1059
1060 CALL keyword_create( &
1061 keyword, __location__, name="PRECONDITIONER", &
1062 description="Type of preconditioner to be used with all minimization schemes. ", &
1063 usage="PRECONDITIONER FULL_ALL", &
1064 default_i_val=ot_precond_full_all, &
1065 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1066 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1067 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1068 "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1069 "skip preconditioning"), &
1070 enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none/), &
1071 citations=(/vandevondele2003/))
1072 CALL section_add_keyword(section, keyword)
1073 CALL keyword_release(keyword)
1074
1075 CALL keyword_create(keyword, __location__, name="PRECOND_SOLVER", &
1076 description="How the preconditioner is applied to the residual.", &
1077 usage="PRECOND_SOLVER DIRECT", &
1078 default_i_val=ot_precond_solver_default, &
1079 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1080 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1081 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1082 "Cholesky decomposition followed by explicit inversion "// &
1083 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1084 enum_i_vals=(/ot_precond_solver_default, &
1085 ot_precond_solver_direct, &
1086 ot_precond_solver_inv_chol/))
1087 CALL section_add_keyword(section, keyword)
1088 CALL keyword_release(keyword)
1089
1090 CALL keyword_create( &
1091 keyword, __location__, name="ENERGY_GAP", &
1092 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1093 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1094 "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1095 " will tame the preconditioner in case of poor initial guesses.", &
1096 usage="ENERGY_GAP 0.001", &
1097 default_r_val=0.2_dp)
1098 CALL section_add_keyword(section, keyword)
1099 CALL keyword_release(keyword)
1100
1101 CALL keyword_create(keyword, __location__, name="NEW_PREC_EACH", &
1102 description="Number of SCF iterations after which a new Preconditioner is computed", &
1103 usage="NEW_PREC_EACH 10", default_i_val=20)
1104 CALL section_add_keyword(section, keyword)
1105 CALL keyword_release(keyword)
1106
1107 CALL keyword_create(keyword, __location__, name="FIRST_PREC", &
1108 description="First SCF iteration at which a Preconditioner is employed", &
1109 usage="FIRST_PREC 1", default_i_val=1)
1110 CALL section_add_keyword(section, keyword)
1111 CALL keyword_release(keyword)
1112
1113 CALL keyword_create(keyword, __location__, name="CONV_MOS_PERCENT", &
1114 description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1115 " before the SCF iteration is completed and a new Hamiltonian is computed", &
1116 usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1117 CALL section_add_keyword(section, keyword)
1118 CALL keyword_release(keyword)
1119
1120 CALL keyword_create(keyword, __location__, name="SPARSE_MOS", &
1121 description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1122 usage="SPARSE_MOS", default_l_val=.true., &
1123 lone_keyword_l_val=.true.)
1124 CALL section_add_keyword(section, keyword)
1125 CALL keyword_release(keyword)
1126
1127 END SUBROUTINE create_davidson_section
1128
1129! **************************************************************************************************
1130!> \brief ...
1131!> \param section ...
1132! **************************************************************************************************
1133 SUBROUTINE create_krylov_section(section)
1134 TYPE(section_type), POINTER :: section
1135
1136 TYPE(keyword_type), POINTER :: keyword
1137
1138 cpassert(.NOT. ASSOCIATED(section))
1139 CALL section_create(section, __location__, name="KRYLOV", &
1140 description=" ", &
1141 n_keywords=2, n_subsections=0, repeats=.false.)
1142
1143 NULLIFY (keyword)
1144
1145 CALL keyword_create(keyword, __location__, name="NKRYLOV", &
1146 description="Dimension of the Krylov space used for the Lanczos refinement", &
1147 usage="NKRYLOV 20", &
1148 default_i_val=4)
1149 CALL section_add_keyword(section, keyword)
1150 CALL keyword_release(keyword)
1151
1152 CALL keyword_create(keyword, __location__, name="NBLOCK", &
1153 description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1154 usage="NBLOCK 1", &
1155 default_i_val=32)
1156 CALL section_add_keyword(section, keyword)
1157 CALL keyword_release(keyword)
1158
1159 CALL keyword_create(keyword, __location__, name="EPS_KRYLOV", &
1160 description="Convergence criterion for the MOs", &
1161 usage="EPS_KRYLOV 0.00001", &
1162 default_r_val=0.0000001_dp)
1163 CALL section_add_keyword(section, keyword)
1164 CALL keyword_release(keyword)
1165
1166 CALL keyword_create(keyword, __location__, name="EPS_STD_DIAG", &
1167 description="Level of convergence to be reached before starting the Lanczos procedure."// &
1168 " Above this threshold a standard diagonalization method is used."// &
1169 " If negative Lanczos is started at the first iteration", &
1170 usage="EPS_STD_DIAG 0.001", &
1171 default_r_val=-1.0_dp)
1172 CALL section_add_keyword(section, keyword)
1173 CALL keyword_release(keyword)
1174
1175 CALL keyword_create(keyword, __location__, name="CHECK_MOS_CONV", &
1176 description="This requires to check the convergence of MOS also when standard "// &
1177 "diagonalization steps are performed, if the block krylov approach is active.", &
1178 usage="CHECK_MOS_CONV T", &
1179 default_l_val=.false., &
1180 lone_keyword_l_val=.true.)
1181 CALL section_add_keyword(section, keyword)
1182 CALL keyword_release(keyword)
1183
1184 END SUBROUTINE create_krylov_section
1185
1186! **************************************************************************************************
1187!> \brief ...
1188!> \param section ...
1189! **************************************************************************************************
1190 SUBROUTINE create_diag_subspace_section(section)
1191 TYPE(section_type), POINTER :: section
1192
1193 TYPE(keyword_type), POINTER :: keyword
1194 TYPE(section_type), POINTER :: subsection
1195
1196 cpassert(.NOT. ASSOCIATED(section))
1197 CALL section_create(section, __location__, name="DIAG_SUB_SCF", &
1198 description="Activation of self-consistenf subspace refinement by diagonalization "// &
1199 "of H by adjusting the occupation but keeping the MOS unchanged.", &
1200 n_keywords=2, n_subsections=1, repeats=.false.)
1201
1202 NULLIFY (keyword, subsection)
1203
1204 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1205 description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1206 usage="&DIAG_SUB_SCF T", &
1207 default_l_val=.false., &
1208 lone_keyword_l_val=.true.)
1209 CALL section_add_keyword(section, keyword)
1210 CALL keyword_release(keyword)
1211
1212 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1213 description="Maximum number of iterations for the SCF inner loop", &
1214 usage="MAX_ITER 20", &
1215 default_i_val=2)
1216 CALL section_add_keyword(section, keyword)
1217 CALL keyword_release(keyword)
1218
1219 CALL keyword_create(keyword, __location__, name="EPS_ENE", &
1220 description="Required energy accuracy for convergence of subspace diagonalization", &
1221 usage="EPS_ENE 1.e-8", &
1222 default_r_val=1.e-4_dp)
1223 CALL section_add_keyword(section, keyword)
1224 CALL keyword_release(keyword)
1225
1226 CALL keyword_create(keyword, __location__, name="EPS_ADAPT_SCF", &
1227 description="Required density matrix accuracy as compared to current SCF convergence", &
1228 usage="EPS_ADAPT_SCF 1.e-1", &
1229 default_r_val=1._dp)
1230 CALL section_add_keyword(section, keyword)
1231 CALL keyword_release(keyword)
1232
1233 CALL keyword_create( &
1234 keyword, __location__, name="EPS_SKIP_SUB_DIAG", &
1235 description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1236 " Above this threshold only the outer diagonalization method is used."// &
1237 " If negative the subspace rotation is started at the first iteration", &
1238 usage="EPS_SKIP_SUB_DIAG 0.001", &
1239 default_r_val=-1.0_dp)
1240 CALL section_add_keyword(section, keyword)
1241 CALL keyword_release(keyword)
1242
1243 CALL create_mixing_section(subsection)
1244 CALL section_add_subsection(section, subsection)
1245 CALL section_release(subsection)
1246 END SUBROUTINE create_diag_subspace_section
1247
1248! **************************************************************************************************
1249!> \brief Create CP2K input section for the smearing of occupation numbers
1250!> \param section ...
1251!> \date 27.08.2008
1252!> \author Matthias Krack (MK)
1253!> \version 1.0
1254! **************************************************************************************************
1255 SUBROUTINE create_smear_section(section)
1256
1257 TYPE(section_type), POINTER :: section
1258
1259 TYPE(keyword_type), POINTER :: keyword
1260
1261 cpassert(.NOT. ASSOCIATED(section))
1262
1263 CALL section_create(section, __location__, &
1264 name="SMEAR", &
1265 description="Define the smearing of the MO occupation numbers", &
1266 n_keywords=6, &
1267 n_subsections=0, &
1268 repeats=.false.)
1269
1270 NULLIFY (keyword)
1271
1272 CALL keyword_create(keyword, __location__, &
1273 name="_SECTION_PARAMETERS_", &
1274 description="Controls the activation of smearing", &
1275 usage="&SMEAR ON", &
1276 default_l_val=.false., &
1277 lone_keyword_l_val=.true.)
1278 CALL section_add_keyword(section, keyword)
1279 CALL keyword_release(keyword)
1280
1281 CALL keyword_create(keyword, __location__, &
1282 name="METHOD", &
1283 description="Smearing method to be applied", &
1284 usage="METHOD Fermi_Dirac", &
1285 default_i_val=smear_energy_window, &
1286 enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST"), &
1287 enum_i_vals=(/smear_fermi_dirac, smear_energy_window, smear_list/), &
1288 enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE", &
1289 "Energy window defined by the keyword WINDOW_SIZE", &
1290 "Use a fixed list of occupations"))
1291 CALL section_add_keyword(section, keyword)
1292 CALL keyword_release(keyword)
1293
1294 CALL keyword_create(keyword, __location__, &
1295 name="LIST", &
1296 description="A list of fractional occupations to use. Must match the number of states "// &
1297 "and sum up to the correct number of electrons", &
1298 repeats=.false., &
1299 n_var=-1, &
1300 type_of_var=real_t, &
1301 usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1302 CALL section_add_keyword(section, keyword)
1303 CALL keyword_release(keyword)
1304
1305 CALL keyword_create(keyword, __location__, &
1306 name="ELECTRONIC_TEMPERATURE", &
1307 variants=s2a("ELEC_TEMP", "TELEC"), &
1308 description="Electronic temperature in the case of Fermi-Dirac smearing", &
1309 repeats=.false., &
1310 n_var=1, &
1311 type_of_var=real_t, &
1312 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1313 unit_str="K", &
1314 usage="ELECTRONIC_TEMPERATURE [K] 300")
1315 CALL section_add_keyword(section, keyword)
1316 CALL keyword_release(keyword)
1317
1318 CALL keyword_create(keyword, __location__, &
1319 name="EPS_FERMI_DIRAC", &
1320 description="Accuracy checks on occupation numbers use this as a tolerance", &
1321 repeats=.false., &
1322 n_var=1, &
1323 type_of_var=real_t, &
1324 default_r_val=1.0e-10_dp, &
1325 usage="EPS_FERMI_DIRAC 1.0E-6")
1326 CALL section_add_keyword(section, keyword)
1327 CALL keyword_release(keyword)
1328
1329 CALL keyword_create(keyword, __location__, &
1330 name="WINDOW_SIZE", &
1331 description="Size of the energy window centred at the Fermi level", &
1332 repeats=.false., &
1333 n_var=1, &
1334 type_of_var=real_t, &
1335 default_r_val=0.0_dp, &
1336 unit_str="au_e", &
1337 usage="WINDOW_SIZE [eV] 0.3")
1338 CALL section_add_keyword(section, keyword)
1339 CALL keyword_release(keyword)
1340
1341 CALL keyword_create(keyword, __location__, name="FIXED_MAGNETIC_MOMENT", &
1342 description="Imposed difference between the numbers of electrons of spin up "// &
1343 "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1344 "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1345 "number of spin up and spin down electrons.", &
1346 repeats=.false., &
1347 n_var=1, &
1348 type_of_var=real_t, &
1349 default_r_val=-100.0_dp, &
1350 usage="FIXED_MAGNETIC_MOMENT 1.5")
1351 CALL section_add_keyword(section, keyword)
1352 CALL keyword_release(keyword)
1353
1354 END SUBROUTINE create_smear_section
1355
1356! **************************************************************************************************
1357!> \brief Creates the input section for defining CDFT constraints.
1358!> \param section the section to create
1359! **************************************************************************************************
1360 SUBROUTINE create_cdft_control_section(section)
1361 TYPE(section_type), POINTER :: section
1362
1363 TYPE(keyword_type), POINTER :: keyword
1364 TYPE(section_type), POINTER :: group_section, print_key, subsection
1365
1366 NULLIFY (keyword, subsection, group_section, print_key)
1367
1368 cpassert(.NOT. ASSOCIATED(section))
1369 CALL section_create(section, __location__, name="CDFT", &
1370 description="Parameters needed to set up a constrained DFT calculation."// &
1371 " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1372 " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1373 " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1374 " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1375 repeats=.false., citations=(/holmberg2017, holmberg2018/))
1376
1377 NULLIFY (subsection, keyword)
1378 CALL create_outer_scf_section(subsection)
1379 CALL section_add_subsection(section, subsection)
1380 CALL section_release(subsection)
1381
1382 CALL create_becke_constraint_section(subsection)
1383 CALL section_add_subsection(section, subsection)
1384 CALL section_release(subsection)
1385
1386 CALL create_hirshfeld_constraint_section(subsection)
1387 CALL section_add_subsection(section, subsection)
1388 CALL section_release(subsection)
1389
1390 CALL keyword_create(keyword, __location__, name="TYPE_OF_CONSTRAINT", &
1391 description="Specifies the type of constraint used.", &
1392 usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1393 enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1394 enum_i_vals=(/outer_scf_none, outer_scf_hirshfeld_constraint, &
1395 outer_scf_becke_constraint/), &
1396 enum_desc=s2a("No constraint (disables section).", &
1397 "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1398 "Requires corresponding section. Not as extensively tested.", &
1399 "Becke constraint. Requires corresponding section."), &
1400 citations=(/becke1988b/), &
1401 default_i_val=outer_scf_none)
1402 CALL section_add_keyword(section, keyword)
1403 CALL keyword_release(keyword)
1404
1405 CALL keyword_create(keyword, __location__, name="STRENGTH", &
1406 description="Constraint force constants (Lagrange multipliers). "// &
1407 "Give one value per constraint group.", &
1408 type_of_var=real_t, n_var=-1, &
1409 default_r_val=0.0_dp)
1410 CALL section_add_keyword(section, keyword)
1411 CALL keyword_release(keyword)
1412
1413 CALL keyword_create(keyword, __location__, name="TARGET", &
1414 description="Constraint target values. Give one value per constraint group. "// &
1415 "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1416 "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1417 "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1418 "Note that core charges are not subtracted from the target value.", &
1419 usage="TARGET {real}", repeats=.false., &
1420 type_of_var=real_t, n_var=-1, &
1421 default_r_val=0.0_dp)
1422 CALL section_add_keyword(section, keyword)
1423 CALL keyword_release(keyword)
1424
1425 CALL keyword_create(keyword, __location__, name="ATOMIC_CHARGES", &
1426 description="Calculate atomic CDFT charges with selected weight function"// &
1427 " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1428 " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1429 " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1430 " default pw_pool max cache, calculation of atomic CDFT charges"// &
1431 " will prompt harmless warnings during deallocation of atomic grids.", &
1432 usage="ATOMIC_CHARGES", &
1433 default_l_val=.false., lone_keyword_l_val=.true.)
1434 CALL section_add_keyword(section, keyword)
1435 CALL keyword_release(keyword)
1436
1437 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_FILE_NAME", variants=(/"FRAGMENT_A_FILE"/), &
1438 description="Name of the reference total electron density cube file for fragment A."// &
1439 " May include a path. The reference electron density needs to be outputted"// &
1440 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1441 usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1442 default_lc_val="fragment_a.cube")
1443 CALL section_add_keyword(section, keyword)
1444 CALL keyword_release(keyword)
1445
1446 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_FILE_NAME", variants=(/"FRAGMENT_B_FILE"/), &
1447 description="Name of the reference total electron density cube file for fragment B."// &
1448 " May include a path. The reference electron density needs to be outputted"// &
1449 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1450 usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1451 default_lc_val="fragment_b.cube")
1452 CALL section_add_keyword(section, keyword)
1453 CALL keyword_release(keyword)
1454
1455 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_SPIN_FILE", &
1456 variants=(/"FRAGMENT_A_SPIN_FILE_NAME"/), &
1457 description="Name of the reference spin density cube file for fragment A."// &
1458 " May include a path. The reference spin density needs to be outputted"// &
1459 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1460 usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1461 default_lc_val="fragment_a_spin.cube")
1462 CALL section_add_keyword(section, keyword)
1463 CALL keyword_release(keyword)
1464
1465 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_SPIN_FILE", &
1466 variants=(/"FRAGMENT_B_SPIN_FILE_NAME"/), &
1467 description="Name of the reference spin density cube file for fragment B."// &
1468 " May include a path. The reference spin density needs to be outputted"// &
1469 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1470 usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1471 default_lc_val="fragment_b_spin.cube")
1472 CALL section_add_keyword(section, keyword)
1473 CALL keyword_release(keyword)
1474
1475 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_A", &
1476 description="Logical which determines if the reference spin difference density "// &
1477 "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1478 "value, the fragment is constrained to have more alpha than beta electrons "// &
1479 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1480 "FLIP_FRAGMENT_B.", &
1481 usage="FLIP_FRAGMENT_A", &
1482 default_l_val=.false., lone_keyword_l_val=.true.)
1483 CALL section_add_keyword(section, keyword)
1484 CALL keyword_release(keyword)
1485
1486 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_B", &
1487 description="Logical which determines if the reference spin difference density "// &
1488 "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1489 "value, the fragment is constrained to have more alpha than beta electrons "// &
1490 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1491 "FLIP_FRAGMENT_A.", &
1492 usage="FLIP_FRAGMENT_B", &
1493 default_l_val=.false., lone_keyword_l_val=.true.)
1494 CALL section_add_keyword(section, keyword)
1495 CALL keyword_release(keyword)
1496
1497 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1498 description="Controls the printing of basic info about the method.", &
1499 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1500
1501 CALL section_create(subsection, __location__, name="WEIGHT_FUNCTION", &
1502 description="Controls the printing of cube files with "// &
1503 "the CDFT weight function(s). Intended for single-point testing. "// &
1504 "In multistep simulations, generated cube files are overwritten each step.", &
1505 n_keywords=1, n_subsections=0, repeats=.false.)
1506
1507 CALL keyword_create(keyword, __location__, name="STRIDE", &
1508 description="The stride (X,Y,Z) used to write the cube file "// &
1509 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1510 " 1 number valid for all components.", &
1511 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1512 CALL section_add_keyword(subsection, keyword)
1513 CALL keyword_release(keyword)
1514
1515 CALL section_add_subsection(print_key, subsection)
1516 CALL section_release(subsection)
1517
1518 CALL section_add_subsection(section, print_key)
1519 CALL section_release(print_key)
1520
1521 CALL section_create(group_section, __location__, name="ATOM_GROUP", &
1522 description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1523 "this section creates a new constraint.", &
1524 n_keywords=4, n_subsections=0, repeats=.true.)
1525
1526 CALL keyword_create(keyword, __location__, name="ATOMS", &
1527 description="Specifies the list of atoms that are included in the constraint group.", &
1528 usage="ATOMS {integer} {integer} .. {integer}", &
1529 n_var=-1, type_of_var=integer_t)
1530 CALL section_add_keyword(group_section, keyword)
1531 CALL keyword_release(keyword)
1532
1533 CALL keyword_create(keyword, __location__, name="COEFF", &
1534 description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1535 usage="COEFF 1.0 -1.0", repeats=.true., &
1536 type_of_var=real_t, n_var=-1)
1537 CALL section_add_keyword(group_section, keyword)
1538 CALL keyword_release(keyword)
1539
1540 CALL keyword_create(keyword, __location__, name="CONSTRAINT_TYPE ", &
1541 description="Determines what type of constraint to apply. ", &
1542 usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1543 enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1544 enum_i_vals=(/cdft_charge_constraint, cdft_magnetization_constraint, &
1545 cdft_alpha_constraint, cdft_beta_constraint/), &
1546 enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1547 "Magnetization density constraint (rho_alpha - rho_beta).", &
1548 "Alpha spin density constraint.", &
1549 "Beta spin density constraint."), &
1550 default_i_val=cdft_charge_constraint)
1551 CALL section_add_keyword(group_section, keyword)
1552 CALL keyword_release(keyword)
1553
1554 CALL keyword_create(keyword, __location__, name="FRAGMENT_CONSTRAINT", &
1555 description="Use a fragment based constraint. "// &
1556 "Takes as input the electron densities of two isolated fragments in the "// &
1557 "same geometry that they have in the full system. "// &
1558 "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1559 "For magnetization density constraints, additional files containing the spin difference "// &
1560 "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1561 "With this keyword active, the target value of the constraint is calculated from the "// &
1562 "the superposition of the isolated fragment densities. Supports only static calculations.", &
1563 usage="FRAGMENT_CONSTRAINT", &
1564 default_l_val=.false., lone_keyword_l_val=.true.)
1565 CALL section_add_keyword(group_section, keyword)
1566 CALL keyword_release(keyword)
1567
1568 CALL section_add_subsection(section, group_section)
1569 CALL section_release(group_section)
1570
1571 CALL section_create(group_section, __location__, name="DUMMY_ATOMS", &
1572 description="Define an extra group of atoms for which only atomic CDFT charges "// &
1573 "should be computed. The section cannot contain any constraint "// &
1574 "atoms that were included in section ATOM_GROUP.", &
1575 n_keywords=1, n_subsections=0, repeats=.true.)
1576
1577 CALL keyword_create(keyword, __location__, name="ATOMS", &
1578 description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1579 usage="ATOMS {integer} {integer} .. {integer}", &
1580 n_var=-1, type_of_var=integer_t)
1581 CALL section_add_keyword(group_section, keyword)
1582 CALL keyword_release(keyword)
1583
1584 CALL section_add_subsection(section, group_section)
1585 CALL section_release(group_section)
1586
1587 CALL keyword_create(keyword, __location__, name="REUSE_PRECOND", &
1588 description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1589 "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1590 "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1591 usage="REUSE_PRECOND yes", repeats=.false., n_var=1, &
1592 default_l_val=.false., lone_keyword_l_val=.true.)
1593 CALL section_add_keyword(section, keyword)
1594 CALL keyword_release(keyword)
1595
1596 CALL keyword_create(keyword, __location__, name="PRECOND_FREQ", &
1597 description="See REUSE_PRECOND.", &
1598 usage="PRECOND_FREQ {int}", default_i_val=0)
1599 CALL section_add_keyword(section, keyword)
1600 CALL keyword_release(keyword)
1601
1602 CALL keyword_create(keyword, __location__, name="MAX_REUSE", &
1603 description="Determines how many times a previously built preconditioner can be reused.", &
1604 usage="MAX_REUSE {int}", default_i_val=0)
1605 CALL section_add_keyword(section, keyword)
1606 CALL keyword_release(keyword)
1607
1608 CALL keyword_create(keyword, __location__, name="PURGE_HISTORY", &
1609 description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1610 " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1611 " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1612 " MD steps have passed since the last purge."// &
1613 " The counter is zeroed after each purge.", &
1614 usage="PURGE_HISTORY yes", repeats=.false., n_var=1, &
1615 default_l_val=.false., lone_keyword_l_val=.true.)
1616 CALL section_add_keyword(section, keyword)
1617 CALL keyword_release(keyword)
1618
1619 CALL keyword_create(keyword, __location__, name="PURGE_FREQ", &
1620 description="See PURGE_HISTORY.", &
1621 usage="PURGE_FREQ {int} ", default_i_val=1)
1622 CALL section_add_keyword(section, keyword)
1623 CALL keyword_release(keyword)
1624
1625 CALL keyword_create(keyword, __location__, name="PURGE_OFFSET", &
1626 description="See PURGE_HISTORY.", &
1627 usage="PURGE_OFFSET {int} ", default_i_val=1)
1628 CALL section_add_keyword(section, keyword)
1629 CALL keyword_release(keyword)
1630
1631 CALL keyword_create(keyword, __location__, name="COUNTER", &
1632 description="A counter to track the total number of energy evaluations. Needed by"// &
1633 " some optimizers to print information. Useful mainly for restarts.", &
1634 usage="COUNTER {int} ", default_i_val=0)
1635 CALL section_add_keyword(section, keyword)
1636 CALL keyword_release(keyword)
1637
1638 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1639 description="Precompute gradients due to constraint during"// &
1640 " initial formation of constraint and store them in memory. Does"// &
1641 " nothing if forces are not calculated.", &
1642 usage="IN_MEMORY", &
1643 default_l_val=.false., lone_keyword_l_val=.true.)
1644 CALL section_add_keyword(section, keyword)
1645 CALL keyword_release(keyword)
1646
1647 END SUBROUTINE create_cdft_control_section
1648
1649! **************************************************************************************************
1650!> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1651!> \param section the section to create
1652! **************************************************************************************************
1653 SUBROUTINE create_hirshfeld_constraint_section(section)
1654 TYPE(section_type), POINTER :: section
1655
1656 TYPE(keyword_type), POINTER :: keyword
1657
1658 NULLIFY (keyword)
1659
1660 cpassert(.NOT. ASSOCIATED(section))
1661 CALL section_create(section, __location__, name="HIRSHFELD_CONSTRAINT", &
1662 description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1663 n_keywords=11, n_subsections=0, repeats=.false.)
1664
1665 CALL keyword_create(keyword, __location__, name="SHAPE_FUNCTION", &
1666 description="Type of shape function used for Hirshfeld partitioning.", &
1667 usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.false., n_var=1, &
1668 default_i_val=shape_function_gaussian, &
1669 enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1670 enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1671 "Atomic density expanded in terms of multiple Gaussians."), &
1672 enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1673 CALL section_add_keyword(section, keyword)
1674 CALL keyword_release(keyword)
1675
1676 CALL keyword_create(keyword, __location__, name="GAUSSIAN_SHAPE", &
1677 description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1678 usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1679 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1680 enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
1681 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1682 " 1.0_dp radius for elements with a radius larger than this value.", &
1683 "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1684 "Use van der Waals radii to construct Gaussians.", &
1685 "Use covalent radii to construct Gaussians.", &
1686 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1687 default_i_val=radius_default)
1688 CALL section_add_keyword(section, keyword)
1689 CALL keyword_release(keyword)
1690
1691 CALL keyword_create(keyword, __location__, name="GAUSSIAN_RADIUS", &
1692 description="Radius parameter controlling the creation of Gaussians.", &
1693 usage="GAUSSIAN_RADIUS <REAL>", &
1694 unit_str="angstrom", &
1695 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1696 type_of_var=real_t, n_var=1)
1697 CALL section_add_keyword(section, keyword)
1698 CALL keyword_release(keyword)
1699
1700 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1701 description="Defines custom radii to setup the spherical Gaussians. "// &
1702 "Give one value per element in the same order as they "// &
1703 "appear in the input coordinates.", &
1704 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1705 unit_str="angstrom", &
1706 type_of_var=real_t, n_var=-1)
1707 CALL section_add_keyword(section, keyword)
1708 CALL keyword_release(keyword)
1709
1710 CALL keyword_create(keyword, __location__, name="USE_BOHR", &
1711 description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1712 "Gaussian than without unit conversion.", &
1713 usage="USE_BOHR .TRUE.", &
1714 default_l_val=.false., lone_keyword_l_val=.true.)
1715 CALL section_add_keyword(section, keyword)
1716 CALL keyword_release(keyword)
1717
1718 CALL keyword_create(keyword, __location__, name="PRINT_DENSITY", &
1719 description="Logical to control printing of Hirshfeld densities to .cube file.", &
1720 usage="PRINT_DENSITY TRUE", &
1721 default_l_val=.false., lone_keyword_l_val=.true.)
1722 CALL section_add_keyword(section, keyword)
1723 CALL keyword_release(keyword)
1724
1725 CALL keyword_create(keyword, __location__, name="ATOMS_MEMORY", &
1726 description="Number of atomic gradients to store in memory.", &
1727 usage="ATOMS_MEMORY", &
1728 n_var=1, type_of_var=integer_t, &
1729 default_i_val=80)
1730 CALL section_add_keyword(section, keyword)
1731 CALL keyword_release(keyword)
1732
1733 CALL keyword_create(keyword, __location__, name="USE_ATOMIC_CUTOFF", &
1734 description="Logical to control use of ATOMIC_CUTOFF.", &
1735 usage="USE_ATOMIC_CUTOFF TRUE", &
1736 default_l_val=.true., lone_keyword_l_val=.true.)
1737 CALL section_add_keyword(section, keyword)
1738 CALL keyword_release(keyword)
1739
1740 CALL keyword_create(keyword, __location__, name="EPS_CUTOFF", &
1741 description="Numerical cutoff for calculation of weight function.", &
1742 usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1743 CALL section_add_keyword(section, keyword)
1744 CALL keyword_release(keyword)
1745
1746 CALL keyword_create(keyword, __location__, name="ATOMIC_CUTOFF", &
1747 description="Numerical cutoff for calculation of Hirshfeld densities.", &
1748 usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1749 CALL section_add_keyword(section, keyword)
1750 CALL keyword_release(keyword)
1751
1752 END SUBROUTINE create_hirshfeld_constraint_section
1753
1754! **************************************************************************************************
1755!> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1756!> \param section the section to create
1757! **************************************************************************************************
1758 SUBROUTINE create_becke_constraint_section(section)
1759 TYPE(section_type), POINTER :: section
1760
1761 TYPE(keyword_type), POINTER :: keyword
1762
1763 NULLIFY (keyword)
1764 cpassert(.NOT. ASSOCIATED(section))
1765 CALL section_create(section, __location__, name="BECKE_CONSTRAINT", &
1766 description="Define settings influencing the construction of the Becke weight function.", &
1767 n_keywords=13, repeats=.false., citations=(/becke1988b/))
1768
1769 CALL keyword_create(keyword, __location__, name="ADJUST_SIZE", &
1770 description="Adjust Becke cell boundaries with atomic"// &
1771 " radii to generate a heteronuclear cutoff profile. These"// &
1772 " radii are defined with the keyword ATOMIC_RADII.", &
1773 usage="ADJUST_SIZE", &
1774 default_l_val=.false., lone_keyword_l_val=.true.)
1775 CALL section_add_keyword(section, keyword)
1776 CALL keyword_release(keyword)
1777
1778 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1779 description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1780 " Give one value per element in the same order as they"// &
1781 " appear in the input coordinates.", &
1782 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1783 unit_str="angstrom", &
1784 type_of_var=real_t, n_var=-1)
1785 CALL section_add_keyword(section, keyword)
1786 CALL keyword_release(keyword)
1787
1788 CALL keyword_create(keyword, __location__, name="SHOULD_SKIP", &
1789 description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1790 "move directly to next grid point, thus saving computational resources.", &
1791 usage="SHOULD_SKIP", &
1792 default_l_val=.false., lone_keyword_l_val=.true.)
1793 CALL section_add_keyword(section, keyword)
1794 CALL keyword_release(keyword)
1795
1796 CALL keyword_create(keyword, __location__, name="CAVITY_CONFINE", &
1797 description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1798 "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1799 usage="CAVITY_CONFINE", &
1800 default_l_val=.false., lone_keyword_l_val=.true.)
1801 CALL section_add_keyword(section, keyword)
1802 CALL keyword_release(keyword)
1803
1804 CALL keyword_create(keyword, __location__, name="CAVITY_SHAPE", &
1805 description="Specifies the type of Gaussian cavity used.", &
1806 usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1807 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1808 enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
1809 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1810 " 1.0_dp radius for elements with a radius larger than this value.", &
1811 "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1812 "Use van der Waals radii to construct Gaussians.", &
1813 "Use covalent radii to construct Gaussians.", &
1814 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1815 default_i_val=radius_default)
1816 CALL section_add_keyword(section, keyword)
1817 CALL keyword_release(keyword)
1818
1819 CALL keyword_create(keyword, __location__, name="CAVITY_USE_BOHR", &
1820 description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1821 " confinement cavity than without unit conversion.", &
1822 usage="CAVITY_USE_BOHR TRUE", &
1823 default_l_val=.false., lone_keyword_l_val=.true.)
1824 CALL section_add_keyword(section, keyword)
1825 CALL keyword_release(keyword)
1826
1827 CALL keyword_create(keyword, __location__, name="CAVITY_PRINT", &
1828 description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1829 " are hardcoded.", &
1830 usage="CAVITY_PRINT", &
1831 default_l_val=.false., lone_keyword_l_val=.true.)
1832 CALL section_add_keyword(section, keyword)
1833 CALL keyword_release(keyword)
1834
1835 CALL keyword_create(keyword, __location__, name="CAVITY_RADIUS", &
1836 description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1837 usage="CAVITY_RADIUS <REAL>", &
1838 unit_str="angstrom", &
1839 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1840 type_of_var=real_t, n_var=1)
1841 CALL section_add_keyword(section, keyword)
1842 CALL keyword_release(keyword)
1843
1844 CALL keyword_create(keyword, __location__, name="EPS_CAVITY", &
1845 description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1846 " density falls below the threshold are ignored.", &
1847 usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1848 CALL section_add_keyword(section, keyword)
1849 CALL keyword_release(keyword)
1850
1851 CALL keyword_create(keyword, __location__, name="CUTOFF_TYPE", &
1852 description="Specifies the type of cutoff used when building the Becke weight function.", &
1853 usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1854 enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1855 enum_i_vals=(/becke_cutoff_global, becke_cutoff_element/), &
1856 enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1857 "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1858 default_i_val=becke_cutoff_global)
1859 CALL section_add_keyword(section, keyword)
1860 CALL keyword_release(keyword)
1861
1862 CALL keyword_create(keyword, __location__, name="GLOBAL_CUTOFF", &
1863 description="Parameter used to select which atoms contribute to the"// &
1864 " weight function at each real space grid point.", &
1865 usage="GLOBAL_CUTOFF <REAL>", &
1866 unit_str="angstrom", &
1867 default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1868 type_of_var=real_t, n_var=1)
1869 CALL section_add_keyword(section, keyword)
1870 CALL keyword_release(keyword)
1871
1872 CALL keyword_create(keyword, __location__, name="ELEMENT_CUTOFF", &
1873 description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1874 " weight function at each real space grid point. Give one value per element in the same"// &
1875 " order as they appear in the coordinates.", &
1876 usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.false., &
1877 unit_str="angstrom", &
1878 type_of_var=real_t, n_var=-1)
1879 CALL section_add_keyword(section, keyword)
1880 CALL keyword_release(keyword)
1881
1882 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1883 description="Precompute gradients due to Becke constraint during"// &
1884 " initial formation of constraint and store them in memory. Useful"// &
1885 " in combination with confinement, memory intensive otherwise. Does"// &
1886 " nothing if forces are not calculated.", &
1887 usage="IN_MEMORY", &
1888 default_l_val=.false., lone_keyword_l_val=.true.)
1889 CALL section_add_keyword(section, keyword)
1890 CALL keyword_release(keyword)
1891
1892 END SUBROUTINE create_becke_constraint_section
1893
1894! **************************************************************************************************
1895!> \brief creates the input section for parameters related to CDFT specific optimizers
1896!> \param section the section to be created
1897!> \par History
1898!> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1899!> \author Nico Holmberg
1900! **************************************************************************************************
1901 SUBROUTINE create_cdft_opt_section(section)
1902 TYPE(section_type), POINTER :: section
1903
1904 TYPE(keyword_type), POINTER :: keyword
1905
1906 cpassert(.NOT. ASSOCIATED(section))
1907 CALL section_create(section, __location__, name="CDFT_OPT", &
1908 description="Parameters controlling optimization methods that are compatible "// &
1909 "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1910 "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1911 "section.", &
1912 n_keywords=10, n_subsections=0, repeats=.false.)
1913
1914 NULLIFY (keyword)
1915
1916 CALL keyword_create(keyword, __location__, name="BROYDEN_TYPE", &
1917 description="Specifies the Broyden optimizer variant to use.", &
1918 usage="BROYDEN_TYPE BT1", &
1919 default_i_val=broyden_type_1, &
1920 enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1921 "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1922 enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1923 " is built from MD history if available. Otherwise switches to SD for one"// &
1924 " SCF iteration until a Jacobian can be built from the SCF history.", &
1925 "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1926 "Requires a CDFT SCF procedure to be active.", &
1927 "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1928 "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1929 "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1930 "(see optimizer NEWTON_LS).", &
1931 "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1932 "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1933 "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1934 enum_i_vals=(/broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1935 broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1936 broyden_type_2_ls, broyden_type_2_explicit_ls/))
1937 CALL section_add_keyword(section, keyword)
1938 CALL keyword_release(keyword)
1939
1940 CALL keyword_create(keyword, __location__, name="JACOBIAN_TYPE", &
1941 description="Finite difference method used to calculate the inverse Jacobian "// &
1942 "needed by some optimizers. Compatible only with CDFT constraints.", &
1943 usage="JACOBIAN_TYPE FD1", &
1944 default_i_val=jacobian_fd1, &
1945 enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1946 enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1947 "First order backward difference (one extra energy evaluation per constraint).", &
1948 "Second order forward difference (two extra energy evaluations per constraint).", &
1949 "Second order backward difference (two extra energy evaluations per constraint).", &
1950 "First order central difference (two extra energy evaluations per constraint)."), &
1951 enum_i_vals=(/jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1952 jacobian_fd2_backward, jacobian_fd1_central/))
1953 CALL section_add_keyword(section, keyword)
1954 CALL keyword_release(keyword)
1955
1956 CALL keyword_create(keyword, __location__, name="JACOBIAN_STEP", &
1957 description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1958 "Expects one value for all constraints, or one value per constraint.", &
1959 usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0e-3_dp)
1960 CALL section_add_keyword(section, keyword)
1961 CALL keyword_release(keyword)
1962
1963 CALL keyword_create(keyword, __location__, name="JACOBIAN_FREQ", &
1964 description="Defines parameters that control how often the explicit Jacobian is built,"// &
1965 " which is needed by some optimizers. Expects two values. The first value"// &
1966 " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
1967 " whereas the latter how many MD steps. The values can be zero (meaning never"// &
1968 " rebuild) or positive. Both values cannot be zero.", &
1969 usage="JACOBIAN_FREQ 1 1", n_var=2, &
1970 default_i_vals=(/1, 1/), type_of_var=integer_t)
1971 CALL section_add_keyword(section, keyword)
1972 CALL keyword_release(keyword)
1973
1974 CALL keyword_create(keyword, __location__, name="JACOBIAN_RESTART", &
1975 description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
1976 usage="JACOBIAN_RESTART TRUE", &
1977 default_l_val=.false., lone_keyword_l_val=.true.)
1978 CALL section_add_keyword(section, keyword)
1979 CALL keyword_release(keyword)
1980
1981 CALL keyword_create(keyword, __location__, name="JACOBIAN_VECTOR", &
1982 description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
1983 "Expects n^2 values where n is the total number of constraints. "// &
1984 "The matrix should be given in row major order.", &
1985 usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
1986 CALL section_add_keyword(section, keyword)
1987 CALL keyword_release(keyword)
1988
1989 CALL keyword_create(keyword, __location__, name="MAX_LS", &
1990 description="The maximum number of backtracking line search steps to perform.", &
1991 usage="MAX_LS 5", default_i_val=5)
1992 CALL section_add_keyword(section, keyword)
1993 CALL keyword_release(keyword)
1994
1995 CALL keyword_create(keyword, __location__, name="FACTOR_LS", &
1996 description="Control parameter for backtracking line search. The step size is reduced by "// &
1997 "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
1998 usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
1999 CALL section_add_keyword(section, keyword)
2000 CALL keyword_release(keyword)
2001
2002 CALL keyword_create(keyword, __location__, name="CONTINUE_LS", &
2003 description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2004 "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2005 "line search procedure on the first step that the gradient decreases.", &
2006 usage="CONTINUE_LS TRUE", &
2007 default_l_val=.false., lone_keyword_l_val=.true.)
2008 CALL section_add_keyword(section, keyword)
2009 CALL keyword_release(keyword)
2010
2011 END SUBROUTINE create_cdft_opt_section
2012
2013END MODULE input_cp2k_scf
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:36
bibliography::holmberg2017
integer, save, public holmberg2017
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::schiffmann2015
integer, save, public schiffmann2015
Definition bibliography.F:36
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:36
bibliography::holmberg2018
integer, save, public holmberg2018
Definition bibliography.F:36
bibliography::becke1988b
integer, save, public becke1988b
Definition bibliography.F:36
bibliography::stewart1982
integer, save, public stewart1982
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::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::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_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::jacobian_fd1_central
integer, parameter, public jacobian_fd1_central
Definition input_constants.F:754
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:898
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:201
input_constants::mopac_guess
integer, parameter, public mopac_guess
Definition input_constants.F:201
input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:513
input_constants::radius_vdw
integer, parameter, public radius_vdw
Definition input_constants.F:637
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:734
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:195
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:512
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:773
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:744
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:773
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:734
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:734
input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:898
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:513
input_constants::diag_block_krylov
integer, parameter, public diag_block_krylov
Definition input_constants.F:527
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:765
input_constants::outer_scf_cdft_constraint
integer, parameter, public outer_scf_cdft_constraint
Definition input_constants.F:725
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:744
input_constants::no_guess
integer, parameter, public no_guess
Definition input_constants.F:201
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:744
input_constants::jacobian_fd2
integer, parameter, public jacobian_fd2
Definition input_constants.F:754
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:744
input_constants::radius_default
integer, parameter, public radius_default
Definition input_constants.F:637
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:734
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:201
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:744
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:511
input_constants::outer_scf_basis_center_opt
integer, parameter, public outer_scf_basis_center_opt
Definition input_constants.F:725
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:195
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:744
input_constants::outer_scf_s2_constraint
integer, parameter, public outer_scf_s2_constraint
Definition input_constants.F:725
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:511
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:512
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:201
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:195
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:773
input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:898
input_constants::jacobian_fd1
integer, parameter, public jacobian_fd1
Definition input_constants.F:754
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:744
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:510
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:515
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:195
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:784
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:195
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:510
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:527
input_constants::outer_scf_ddapc_constraint
integer, parameter, public outer_scf_ddapc_constraint
Definition input_constants.F:725
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:522
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:725
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:637
input_constants::random_guess
integer, parameter, public random_guess
Definition input_constants.F:201
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:515
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:522
input_constants::shape_function_density
integer, parameter, public shape_function_density
Definition input_constants.F:633
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:725
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:637
input_constants::jacobian_fd1_backward
integer, parameter, public jacobian_fd1_backward
Definition input_constants.F:754
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:515
input_constants::jacobian_fd2_backward
integer, parameter, public jacobian_fd2_backward
Definition input_constants.F:754
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:513
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:513
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:515
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:512
input_constants::diag_filter_matrix
integer, parameter, public diag_filter_matrix
Definition input_constants.F:527
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:513
input_constants::sparse_guess
integer, parameter, public sparse_guess
Definition input_constants.F:201
input_constants::diag_block_davidson
integer, parameter, public diag_block_davidson
Definition input_constants.F:527
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:633
input_constants::radius_single
integer, parameter, public radius_single
Definition input_constants.F:637
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:734
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::outer_scf_optimizer_none
integer, parameter, public outer_scf_optimizer_none
Definition input_constants.F:734
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:734
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:784
input_constants::outer_scf_none
integer, parameter, public outer_scf_none
Definition input_constants.F:725
input_constants::diag_standard
integer, parameter, public diag_standard
Definition input_constants.F:527
input_constants::becke_cutoff_global
integer, parameter, public becke_cutoff_global
Definition input_constants.F:765
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:773
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:744
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:201
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:515
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:510
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:522
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:734
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:510
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:153
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:515
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:522
input_constants::eht_guess
integer, parameter, public eht_guess
Definition input_constants.F:201
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_scf::create_cdft_control_section
subroutine, public create_cdft_control_section(section)
Creates the input section for defining CDFT constraints.
Definition input_cp2k_scf.F:1361
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::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
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::create_mixing_section
subroutine, public create_mixing_section(section, ls_scf)
Create CP2K input section for the mixing of the density matrix to be used only with diagonalization m...
Definition qs_density_mixing_types.F:436
qs_fb_input
Definition qs_fb_input.F:8
qs_fb_input::create_filtermatrix_section
subroutine, public create_filtermatrix_section(section)
Input section for filter matrix diagonalisation method.
Definition qs_fb_input.F:37
qs_mom_types
manage control variables for the maximum overlap method
Definition qs_mom_types.F:11
qs_mom_types::create_mom_section
subroutine, public create_mom_section(section)
Create CP2K input section for variable occupancy using the Maximum Overlap Method....
Definition qs_mom_types.F:52
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
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