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input_cp2k_scf.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the 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_gold, ls_none, mopac_guess, &
39 no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, ot_lwdn_irac, &
40 ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, ot_precond_full_all, &
41 ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
42 ot_precond_none, ot_precond_s_inverse, ot_precond_solver_default, &
43 ot_precond_solver_direct, ot_precond_solver_inv_chol, ot_precond_solver_update, &
44 outer_scf_basis_center_opt, outer_scf_becke_constraint, outer_scf_cdft_constraint, &
45 outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, outer_scf_none, &
46 outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, outer_scf_optimizer_diis, &
47 outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, &
48 outer_scf_optimizer_sd, outer_scf_optimizer_secant, outer_scf_s2_constraint, &
49 radius_covalent, radius_default, radius_single, radius_user, radius_vdw, random_guess, &
50 restart_guess, shape_function_density, shape_function_gaussian, smear_energy_window, &
51 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", &
201 usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
202 CALL section_add_keyword(section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create( &
206 keyword, __location__, name="SCF_GUESS", &
207 description="Change the initial guess for the wavefunction.", &
208 usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
209 enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
210 "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
211 enum_desc=s2a("Generate an atomic density using the atomic code", &
212 "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
213 "Use random wavefunction coefficients.", &
214 "Diagonalize the core hamiltonian for an initial guess.", &
215 "Extrapolated from previous RESTART files.", &
216 "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
217 "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
218 "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
219 "Skip initial guess (only for non-self consistent methods)."), &
220 enum_i_vals=(/atomic_guess, restart_guess, random_guess, core_guess, &
221 history_guess, mopac_guess, eht_guess, sparse_guess, no_guess/))
222 CALL section_add_keyword(section, keyword)
223 CALL keyword_release(keyword)
224
225 CALL keyword_create(keyword, __location__, name="NROW_BLOCK", &
226 description="sets the number of rows in a scalapack block", &
227 usage="NROW_BLOCK 31", default_i_val=32)
228 CALL section_add_keyword(section, keyword)
229 CALL keyword_release(keyword)
230
231 CALL keyword_create(keyword, __location__, name="NCOL_BLOCK", &
232 description="Sets the number of columns in a scalapack block", &
233 usage="NCOL_BLOCK 31", default_i_val=32)
234 CALL section_add_keyword(section, keyword)
235 CALL keyword_release(keyword)
236
237 CALL keyword_create(keyword, __location__, name="ADDED_MOS", &
238 description="Number of additional MOS added for each spin. Use -1 to add all available. "// &
239 "alpha/beta spin can be specified independently (if spin-polarized calculation requested).", &
240 usage="ADDED_MOS", default_i_val=0, n_var=-1)
241 CALL section_add_keyword(section, keyword)
242 CALL keyword_release(keyword)
243
244 CALL keyword_create(keyword, __location__, &
245 name="ROKS_SCHEME", &
246 description="Selects the ROKS scheme when ROKS is applied.", &
247 usage="ROKS_SCHEME HIGH-SPIN", &
248 repeats=.false., &
249 n_var=1, &
250 enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
251 enum_i_vals=(/general_roks, high_spin_roks/), &
252 default_i_val=high_spin_roks)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, &
257 name="ROKS_F", &
258 variants=(/"F_ROKS"/), &
259 description="Allows to define the parameter f for the "// &
260 "general ROKS scheme.", &
261 usage="ROKS_F 1/2", &
262 repeats=.false., &
263 n_var=1, &
264 type_of_var=real_t, &
265 default_r_val=0.5_dp)
266 CALL section_add_keyword(section, keyword)
267 CALL keyword_release(keyword)
268
269 CALL keyword_create(keyword, __location__, &
270 name="ROKS_PARAMETERS", &
271 variants=(/"ROKS_PARAMETER"/), &
272 description="Allows to define all parameters for the high-spin "// &
273 "ROKS scheme explicitly. "// &
274 "The full set of 6 parameters has to be specified "// &
275 "in the order acc, bcc, aoo, boo, avv, bvv", &
276 usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
277 repeats=.false., &
278 n_var=6, &
279 type_of_var=real_t, &
280 default_r_vals=(/-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp/))
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="IGNORE_CONVERGENCE_FAILURE", &
285 description="If true, only a warning is issued if an SCF "// &
286 "iteration has not converged. By default, a run is aborted "// &
287 "if the required convergence criteria have not been achieved.", &
288 usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
289 default_l_val=.false., &
290 lone_keyword_l_val=.true.)
291 CALL section_add_keyword(section, keyword)
292 CALL keyword_release(keyword)
293
294 CALL keyword_create(keyword, __location__, name="FORCE_SCF_CALCULATION", &
295 description="Request a SCF type solution even for nonSCF methods. ", &
296 usage="FORCE_SCF_CALCULATION logical_value", &
297 default_l_val=.false., &
298 lone_keyword_l_val=.true.)
299 CALL section_add_keyword(section, keyword)
300 CALL keyword_release(keyword)
301
302 CALL section_create(subsection, __location__, name="PRINT", &
303 description="Printing of information during the SCF.", repeats=.false.)
304
305 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
306 description="Controls the dumping of the MO restart file during SCF. "// &
307 "By default keeps a short history of three restarts. "// &
308 "See also RESTART_HISTORY", &
309 print_level=low_print_level, common_iter_levels=3, &
310 each_iter_names=s2a("QS_SCF"), each_iter_values=(/20/), &
311 add_last=add_last_numeric, filename="RESTART")
312 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
313 description="Specifies the maximum number of backup copies.", &
314 usage="BACKUP_COPIES {int}", &
315 default_i_val=1)
316 CALL section_add_keyword(print_key, keyword)
317 CALL keyword_release(keyword)
318 CALL section_add_subsection(subsection, print_key)
319 CALL section_release(print_key)
320
321 CALL cp_print_key_section_create( &
322 print_key, __location__, "RESTART_HISTORY", &
323 description="Dumps unique MO restart files during the run keeping all of them.", &
324 print_level=low_print_level, common_iter_levels=0, &
325 each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
326 each_iter_values=(/500, 500, 500, 500, 500, 500, 500/), &
327 filename="RESTART")
328 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
329 description="Specifies the maximum number of backup copies.", &
330 usage="BACKUP_COPIES {int}", &
331 default_i_val=1)
332 CALL section_add_keyword(print_key, keyword)
333 CALL keyword_release(keyword)
334 CALL section_add_subsection(subsection, print_key)
335 CALL section_release(print_key)
336
337 CALL cp_print_key_section_create(print_key, __location__, "iteration_info", &
338 description="Controls the printing of basic iteration information during the SCF.", &
339 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
340 CALL keyword_create(keyword, __location__, name="time_cumul", &
341 description="If the printkey is activated switches the printing of timings"// &
342 " to cumulative (over the SCF).", &
343 default_l_val=.false., lone_keyword_l_val=.true.)
344 CALL section_add_keyword(print_key, keyword)
345 CALL keyword_release(keyword)
346 CALL section_add_subsection(subsection, print_key)
347 CALL section_release(print_key)
348
349 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
350 description="Controls the printing of basic information during the SCF.", &
351 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
352 CALL section_add_subsection(subsection, print_key)
353 CALL section_release(print_key)
354
355 CALL cp_print_key_section_create(print_key, __location__, "MO_ORTHONORMALITY", &
356 description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
357 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
358 CALL section_add_subsection(subsection, print_key)
359 CALL section_release(print_key)
360
361 CALL cp_print_key_section_create(print_key, __location__, "MO_MAGNITUDE", &
362 description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
363 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
364 CALL section_add_subsection(subsection, print_key)
365 CALL section_release(print_key)
366
367 CALL cp_print_key_section_create(print_key, __location__, "detailed_energy", &
368 description="Controls the printing of detailed energy information.", &
369 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
370 CALL section_add_subsection(subsection, print_key)
371 CALL section_release(print_key)
372
373 CALL cp_print_key_section_create(print_key, __location__, "diis_info", &
374 description="Controls the printing of DIIS information.", &
375 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
376 CALL section_add_subsection(subsection, print_key)
377 CALL section_release(print_key)
378
379 CALL cp_print_key_section_create(print_key, __location__, "total_densities", &
380 description="Controls the printing of total densities.", &
381 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
382 CALL section_add_subsection(subsection, print_key)
383 CALL section_release(print_key)
384
385 CALL cp_print_key_section_create(print_key, __location__, "Lanczos", &
386 description="Controls the printing of information on Lanczos refinement iterations.", &
387 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
388 CALL section_add_subsection(subsection, print_key)
389 CALL section_release(print_key)
390
391 CALL cp_print_key_section_create( &
392 print_key, __location__, "DIAG_SUB_SCF", &
393 description="Controls the printing of information on subspace diagonalization internal loop. ", &
394 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
395 CALL section_add_subsection(subsection, print_key)
396 CALL section_release(print_key)
397
398 CALL cp_print_key_section_create(print_key, __location__, "Davidson", &
399 description="Controls the printing of information on Davidson iterations.", &
400 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
401 CALL section_add_subsection(subsection, print_key)
402 CALL section_release(print_key)
403
404 CALL cp_print_key_section_create(print_key, __location__, "FILTER_MATRIX", &
405 description="Controls the printing of information on Filter Matrix method.", &
406 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
407 CALL section_add_subsection(subsection, print_key)
408 CALL section_release(print_key)
409
410 CALL keyword_create(keyword, __location__, name="DM_RESTART_WRITE", &
411 description="Write the density matrix into a binary file at the end of the SCF.", &
412 usage="DM_RESTART_WRITE", default_l_val=.false., lone_keyword_l_val=.true.)
413 CALL section_add_keyword(subsection, keyword)
414 CALL keyword_release(keyword)
415
416 CALL section_add_subsection(section, subsection)
417 CALL section_release(subsection)
418
419 END SUBROUTINE create_scf_section
420
421! **************************************************************************************************
422!> \brief creates the structure of the section with SCF parameters
423!> controlling an other loop
424!> \param section will contain the SCF section
425!> \author Joost VandeVondele [2006.03]
426! **************************************************************************************************
427 SUBROUTINE create_outer_scf_section(section)
428 TYPE(section_type), POINTER :: section
429
430 TYPE(keyword_type), POINTER :: keyword
431 TYPE(section_type), POINTER :: subsection
432
433 cpassert(.NOT. ASSOCIATED(section))
434 CALL section_create(section, __location__, name="OUTER_SCF", &
435 description="parameters controlling the outer SCF loop", &
436 n_keywords=13, n_subsections=1, repeats=.false.)
437
438 NULLIFY (keyword)
439
440 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
441 description="controls the activation of the outer SCF loop", &
442 usage="&OUTER_SCF ON", default_l_val=.false., lone_keyword_l_val=.true.)
443 CALL section_add_keyword(section, keyword)
444 CALL keyword_release(keyword)
445
446 ! add CDFT_OPT section
447 NULLIFY (subsection)
448 CALL create_cdft_opt_section(subsection)
449 CALL section_add_subsection(section, subsection)
450 CALL section_release(subsection)
451
452 CALL keyword_create(keyword, __location__, name="TYPE", &
453 description="Specifies which kind of outer SCF should be employed", &
454 usage="TYPE DDAPC_CONSTRAINT ", &
455 default_i_val=outer_scf_none, &
456 enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
457 "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
458 enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
459 "Enforce a constraint on the S2, requires the corresponding section", &
460 "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
461 "are defined", &
462 "Enforce a constraint on a generic CDFT weight population. "// &
463 "Requires the corresponding section QS&CDFT"// &
464 " which determines the type of weight used.", &
465 "Do nothing in the outer loop, useful for resetting the inner loop,"), &
466 enum_i_vals=(/outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
467 outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none/))
468 CALL section_add_keyword(section, keyword)
469 CALL keyword_release(keyword)
470
471 CALL keyword_create(keyword, __location__, name="OPTIMIZER", &
472 description="Method used to bring the outer loop to a stationary point", &
473 usage="OPTIMIZER SD", &
474 default_i_val=outer_scf_optimizer_none, &
475 enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
476 enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
477 "Uses a Direct Inversion in the Iterative Subspace method", &
478 "Do nothing, useful only with the none type", &
479 "Bisection of the gradient, useful for difficult one dimensional cases", &
480 "Broyden's method. Variant defined in BROYDEN_TYPE.", &
481 "Newton's method. Only compatible with CDFT constraints.", &
482 "Secant method. Only for one dimensional cases. See Broyden for "// &
483 "multidimensional cases.", &
484 "Newton's method with backtracking line search to find the optimal step size. "// &
485 "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
486 "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
487 "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
488 "each iteration performs a full SCF calculation."), &
489 enum_i_vals=(/outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
490 outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
491 outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
492 outer_scf_optimizer_newton_ls/))
493 CALL section_add_keyword(section, keyword)
494 CALL keyword_release(keyword)
495
496 CALL keyword_create(keyword, __location__, name="BISECT_TRUST_COUNT", &
497 description="Maximum number of times the same point will be used in bisection,"// &
498 " a small number guards against the effect of wrongly converged states.", &
499 usage="BISECT_TRUST_COUNT 5", default_i_val=10)
500 CALL section_add_keyword(section, keyword)
501 CALL keyword_release(keyword)
502
503 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
504 description="The target gradient of the outer SCF variables. "// &
505 "Notice that the EPS_SCF of the inner loop also determines "// &
506 "the value that can be reached in the outer loop, "// &
507 "typically EPS_SCF of the outer loop must be smaller "// &
508 "than or equal to EPS_SCF of the inner loop.", &
509 usage="EPS_SCF 1.0E-6 ", default_r_val=1.0e-5_dp)
510 CALL section_add_keyword(section, keyword)
511 CALL keyword_release(keyword)
512
513 CALL keyword_create(keyword, __location__, name="DIIS_BUFFER_LENGTH", &
514 description="Maximum number of DIIS vectors used ", &
515 usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
516 CALL section_add_keyword(section, keyword)
517 CALL keyword_release(keyword)
518
519 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
520 description="Number of past states used in the extrapolation of the variables during e.g. MD", &
521 usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
522 CALL section_add_keyword(section, keyword)
523 CALL keyword_release(keyword)
524
525 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
526 description="The maximum number of outer loops ", &
527 usage="MAX_SCF 20", default_i_val=50)
528 CALL section_add_keyword(section, keyword)
529 CALL keyword_release(keyword)
530
531 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
532 description="The initial step_size used in the optimizer (currently steepest descent). "// &
533 "Note that in cases where a sadle point is sought for (constrained DFT),"// &
534 " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
535 "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
536 "optimizer.", &
537 usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
538 CALL section_add_keyword(section, keyword)
539 CALL keyword_release(keyword)
540
541 END SUBROUTINE create_outer_scf_section
542
543! **************************************************************************************************
544!> \brief makes the orbital transformation section
545!> \param section ...
546!> \par History
547!> 11.2004 created [Joost VandeVondele]
548! **************************************************************************************************
549 SUBROUTINE create_ot_section(section)
550 TYPE(section_type), POINTER :: section
551
552 TYPE(keyword_type), POINTER :: keyword
553
554 cpassert(.NOT. ASSOCIATED(section))
555 CALL section_create(section, __location__, name="OT", &
556 description="Sets the various options for the orbital transformation (OT) method. "// &
557 "Default settings already provide an efficient, yet robust method. "// &
558 "Most systems benefit from using the FULL_ALL preconditioner "// &
559 "combined with a small value (0.001) of ENERGY_GAP. "// &
560 "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
561 "**Advantages:** "// &
562 "It's fast, because no expensive diagonalisation is performed. "// &
563 "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
564 "**Disadvantages:** "// &
565 "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
566 "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
567 n_keywords=27, n_subsections=0, repeats=.false., &
568 citations=(/vandevondele2003, weber2008/))
569
570 NULLIFY (keyword)
571
572 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
573 description="controls the activation of the ot method", &
574 usage="&OT T", &
575 default_l_val=.false., &
576 lone_keyword_l_val=.true.)
577 CALL section_add_keyword(section, keyword)
578 CALL keyword_release(keyword)
579
580 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
581 description="Algorithm to be used for OT", &
582 usage="ALGORITHM STRICT", &
583 default_i_val=ot_algo_taylor_or_diag, &
584 enum_c_vals=s2a("STRICT", "IRAC"), &
585 enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
586 "Orbital Transformation based Iterative Refinement "// &
587 "of the Approximative Congruence transformation (OT/IR)."), &
588 enum_i_vals=(/ot_algo_taylor_or_diag, ot_algo_irac/), &
589 citations=(/vandevondele2003, vandevondele2005a, weber2008/))
590 CALL section_add_keyword(section, keyword)
591 CALL keyword_release(keyword)
592
593 CALL keyword_create(keyword, __location__, name="IRAC_DEGREE", &
594 description="The refinement polynomial degree (2, 3 or 4).", &
595 usage="IRAC_DEGREE 4", &
596 default_i_val=4)
597 CALL section_add_keyword(section, keyword)
598 CALL keyword_release(keyword)
599
600 CALL keyword_create(keyword, __location__, name="MAX_IRAC", &
601 description="Maximum allowed refinement iteration.", &
602 usage="MAX_IRAC 5", &
603 default_i_val=50)
604 CALL section_add_keyword(section, keyword)
605 CALL keyword_release(keyword)
606
607 CALL keyword_create(keyword, __location__, name="ORTHO_IRAC", &
608 description="The orthogonality method.", &
609 usage="ORTHO_IRAC POLY", &
610 default_i_val=ot_chol_irac, &
611 enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
612 enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
613 enum_i_vals=(/ot_chol_irac, ot_poly_irac, ot_lwdn_irac/))
614 CALL section_add_keyword(section, keyword)
615 CALL keyword_release(keyword)
616
617 CALL keyword_create(keyword, __location__, name="EPS_IRAC_FILTER_MATRIX", &
618 description="Sets the threshold for filtering the matrices.", &
619 usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
620 default_r_val=0.0_dp)
621 CALL section_add_keyword(section, keyword)
622 CALL keyword_release(keyword)
623
624 CALL keyword_create(keyword, __location__, name="EPS_IRAC", &
625 description="Targeted accuracy during the refinement iteration.", &
626 usage="EPS_IRAC 1.0E-5", &
627 default_r_val=1.0e-10_dp)
628 CALL section_add_keyword(section, keyword)
629 CALL keyword_release(keyword)
630
631 CALL keyword_create(keyword, __location__, name="EPS_IRAC_QUICK_EXIT", &
632 description="Only one extra refinement iteration is "// &
633 "done when the norm is below this value.", &
634 usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
635 default_r_val=1.0e-5_dp)
636 CALL section_add_keyword(section, keyword)
637 CALL keyword_release(keyword)
638
639 CALL keyword_create(keyword, __location__, name="EPS_IRAC_SWITCH", &
640 description="The algorithm switches to the polynomial "// &
641 "refinement when the norm is below this value.", &
642 usage="EPS_IRAC_SWITCH 1.0E-3", &
643 default_r_val=1.0e-2_dp)
644 CALL section_add_keyword(section, keyword)
645 CALL keyword_release(keyword)
646
647 CALL keyword_create(keyword, __location__, name="ON_THE_FLY_LOC", &
648 description="On the fly localization of the molecular orbitals. "// &
649 "Can only be used with OT/IRAC.", &
650 usage="ON_THE_FLY_LOC T", &
651 default_l_val=.false.)
652 CALL section_add_keyword(section, keyword)
653 CALL keyword_release(keyword)
654
655 CALL keyword_create( &
656 keyword, __location__, name="MINIMIZER", &
657 description="Minimizer to be used with the OT method", &
658 usage="MINIMIZER DIIS", &
659 default_i_val=ot_mini_cg, &
660 enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
661 enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
662 " The total energy should decrease at every OT CG step if the line search is appropriate.", &
663 "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
664 "Broyden mixing approximating the inverse Hessian"), &
665 enum_i_vals=(/ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden/))
666 CALL section_add_keyword(section, keyword)
667 CALL keyword_release(keyword)
668
669 CALL keyword_create(keyword, __location__, name="SAFE_DIIS", &
670 variants=(/"SAFER_DIIS"/), &
671 description="Reject DIIS steps if they point away from the"// &
672 " minimum, do SD in that case.", &
673 usage="SAFE_DIIS ON", default_l_val=.true.)
674 CALL section_add_keyword(section, keyword)
675 CALL keyword_release(keyword)
676
677 CALL keyword_create(keyword, __location__, name="N_HISTORY_VEC", &
678 variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
679 description="Number of history vectors to be used with DIIS or BROYDEN", &
680 usage="N_DIIS 4", &
681 default_i_val=7)
682 CALL section_add_keyword(section, keyword)
683 CALL keyword_release(keyword)
684
685 CALL keyword_create(keyword, __location__, name="BROYDEN_BETA", &
686 description="Underrelaxation for the broyden mixer", &
687 usage="BROYDEN_BETA 0.9", &
688 default_r_val=0.9_dp)
689 CALL section_add_keyword(section, keyword)
690 CALL keyword_release(keyword)
691
692 CALL keyword_create(keyword, __location__, name="BROYDEN_GAMMA", &
693 description="Backtracking parameter", &
694 usage="BROYDEN_GAMMA 0.5", &
695 default_r_val=0.5_dp)
696 CALL section_add_keyword(section, keyword)
697 CALL keyword_release(keyword)
698
699 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA", &
700 description="Curvature of energy functional.", &
701 usage="BROYDEN_SIGMA 0.25", &
702 default_r_val=0.25_dp)
703 CALL section_add_keyword(section, keyword)
704 CALL keyword_release(keyword)
705
706 CALL keyword_create(keyword, __location__, name="BROYDEN_ETA", &
707 description="Dampening of estimated energy curvature.", &
708 usage="BROYDEN_ETA 0.7", &
709 default_r_val=0.7_dp)
710 CALL section_add_keyword(section, keyword)
711 CALL keyword_release(keyword)
712
713 CALL keyword_create(keyword, __location__, name="BROYDEN_OMEGA", &
714 description="Growth limit of curvature.", &
715 usage="BROYDEN_OMEGA 1.1", &
716 default_r_val=1.1_dp)
717 CALL section_add_keyword(section, keyword)
718 CALL keyword_release(keyword)
719
720 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_DECREASE", &
721 description="Reduction of curvature on bad approximation.", &
722 usage="BROYDEN_SIGMA_DECREASE 0.7", &
723 default_r_val=0.7_dp)
724 CALL section_add_keyword(section, keyword)
725 CALL keyword_release(keyword)
726
727 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_MIN", &
728 description="Minimum adaptive curvature.", &
729 usage="BROYDEN_SIGMA_MIN 0.05", &
730 default_r_val=0.05_dp)
731 CALL section_add_keyword(section, keyword)
732 CALL keyword_release(keyword)
733
734 CALL keyword_create(keyword, __location__, name="BROYDEN_FORGET_HISTORY", &
735 description="Forget history on bad approximation", &
736 usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.false., &
737 lone_keyword_l_val=.true.)
738 CALL section_add_keyword(section, keyword)
739 CALL keyword_release(keyword)
740
741 CALL keyword_create(keyword, __location__, name="BROYDEN_ADAPTIVE_SIGMA", &
742 description="Enable adaptive curvature estimation", &
743 usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.true., &
744 lone_keyword_l_val=.true.)
745 CALL section_add_keyword(section, keyword)
746 CALL keyword_release(keyword)
747
748 CALL keyword_create(keyword, __location__, name="BROYDEN_ENABLE_FLIP", &
749 description="Ensure positive definite update", &
750 usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.true., &
751 lone_keyword_l_val=.true.)
752 CALL section_add_keyword(section, keyword)
753 CALL keyword_release(keyword)
754
755 CALL keyword_create(keyword, __location__, name="LINESEARCH", &
756 variants=(/"LINE_SEARCH"/), &
757 description="1D line search algorithm to be used with the OT minimizer,"// &
758 " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
759 " LINESEARCH GOLD should always find an electronic minimum."// &
760 " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
761 " in which successive OT CG steps do not decrease the total energy.", &
762 usage="LINESEARCH GOLD", &
763 default_i_val=ls_2pnt, &
764 enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD"), &
765 enum_desc=s2a("take fixed length steps", "extrapolate based on 2 points", &
766 "... or on 3 points", "perform 1D golden section search of the minimum (very expensive)"), &
767 enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold/))
768 CALL section_add_keyword(section, keyword)
769 CALL keyword_release(keyword)
770
771 CALL keyword_create( &
772 keyword, __location__, name="STEPSIZE", &
773 description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
774 " or to improve the CG behavior in the first few steps."// &
775 " The optimal value depends on the quality of the preconditioner."// &
776 " A negative values leaves the choice to CP2K depending on the preconditioner.", &
777 usage="STEPSIZE 0.4", &
778 default_r_val=-1.0_dp)
779 CALL section_add_keyword(section, keyword)
780 CALL keyword_release(keyword)
781
782 CALL keyword_create(keyword, __location__, name="GOLD_TARGET", &
783 description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
784 usage="GOLD_TARGET 0.1", &
785 default_r_val=0.01_dp)
786 CALL section_add_keyword(section, keyword)
787 CALL keyword_release(keyword)
788
789 CALL keyword_create( &
790 keyword, __location__, name="PRECONDITIONER", &
791 description="Type of preconditioner to be used with all minimization schemes. "// &
792 "They differ in effectiveness, cost of construction, cost of application. "// &
793 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
794 usage="PRECONDITIONER FULL_ALL", &
795 default_i_val=ot_precond_full_kinetic, &
796 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
797 "NONE"), &
798 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
799 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
800 "This preconditioner is recommended for almost all systems, except very large systems where "// &
801 "make_preconditioner would dominate the total computational cost.", &
802 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
803 "but cheaper to construct, "// &
804 "might be somewhat less robust. Recommended for large systems.", &
805 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
806 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
807 "use for very large systems.", &
808 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
809 "skip preconditioning"), &
810 enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
811 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/), &
812 citations=(/vandevondele2003, weber2008, schiffmann2015/))
813 CALL section_add_keyword(section, keyword)
814 CALL keyword_release(keyword)
815
816 CALL keyword_create(keyword, __location__, name="CHOLESKY", &
817 description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
818 "Options on the algorithm to be used.", &
819 usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
820 enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
821 enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
822 "Reduce is replaced by two restore", &
823 "Restore uses operator multiply by inverse of the triangular matrix", &
824 "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
825 enum_i_vals=(/cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr/))
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create( &
830 keyword, __location__, name="PRECOND_SOLVER", &
831 description="How the preconditioner is applied to the residual.", &
832 usage="PRECOND_SOLVER DIRECT", &
833 default_i_val=ot_precond_solver_default, &
834 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
835 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
836 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
837 "Cholesky decomposition followed by explicit inversion "// &
838 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
839 "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
840 "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
841 enum_i_vals=(/ot_precond_solver_default, &
842 ot_precond_solver_direct, &
843 ot_precond_solver_inv_chol, &
844 ot_precond_solver_update/))
845 CALL section_add_keyword(section, keyword)
846 CALL keyword_release(keyword)
847
848 CALL keyword_create( &
849 keyword, __location__, name="ENERGY_GAP", &
850 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
851 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
852 "of the gap (can be a small number, e.g. 0.002)."// &
853 " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
854 " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
855 " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
856 usage="ENERGY_GAP 0.001", &
857 default_r_val=-1.0_dp)
858 CALL section_add_keyword(section, keyword)
859 CALL keyword_release(keyword)
860
861 CALL keyword_create( &
862 keyword, __location__, name="EPS_TAYLOR", &
863 variants=(/"EPSTAYLOR"/), &
864 description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
865 usage="EPS_TAYLOR 1.0E-15", &
866 default_r_val=1.0e-16_dp)
867 CALL section_add_keyword(section, keyword)
868 CALL keyword_release(keyword)
869
870 CALL keyword_create( &
871 keyword, __location__, name="MAX_TAYLOR", &
872 description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
873 " a slightly higher order could sometimes result in a small speedup.", &
874 usage="MAX_TAYLOR 5", &
875 default_i_val=4)
876 CALL section_add_keyword(section, keyword)
877 CALL keyword_release(keyword)
878
879 CALL keyword_create(keyword, __location__, name="ROTATION", &
880 description="Introduce additional variables so that rotations of the occupied"// &
881 " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
882 " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
883 " or fractional occupations.", &
884 usage="ROTATION", lone_keyword_l_val=.true., &
885 default_l_val=.false.)
886 CALL section_add_keyword(section, keyword)
887 CALL keyword_release(keyword)
888
889 CALL keyword_create(keyword, __location__, name="ENERGIES", &
890 description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
891 "(requires ROTATION and FD smearing to be active).", &
892 usage="ENERGIES", lone_keyword_l_val=.true., &
893 default_l_val=.false.)
894 CALL section_add_keyword(section, keyword)
895 CALL keyword_release(keyword)
896
897 CALL keyword_create(keyword, __location__, name="OCCUPATION_PRECONDITIONER", &
898 description="Preconditioner with the occupation numbers (FD smearing)", &
899 usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.true., &
900 default_l_val=.false.)
901 CALL section_add_keyword(section, keyword)
902 CALL keyword_release(keyword)
903
904 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY", &
905 description="Add a non-diagonal energy penalty (FD smearing)", &
906 usage="NONDIAG_ENERGY", lone_keyword_l_val=.true., &
907 default_l_val=.false.)
908 CALL section_add_keyword(section, keyword)
909 CALL keyword_release(keyword)
910
911 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY_STRENGTH", &
912 description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
913 usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
914 CALL section_add_keyword(section, keyword)
915 CALL keyword_release(keyword)
916
917 END SUBROUTINE create_ot_section
918
919! **************************************************************************************************
920!> \brief creates the diagonalization section
921!> \param section ...
922!> \par History
923!> 10.2008 created [JGH]
924! **************************************************************************************************
925 SUBROUTINE create_diagonalization_section(section)
926 TYPE(section_type), POINTER :: section
927
928 TYPE(keyword_type), POINTER :: keyword
929 TYPE(section_type), POINTER :: subsection
930
931 cpassert(.NOT. ASSOCIATED(section))
932 CALL section_create(section, __location__, name="DIAGONALIZATION", &
933 description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
934 n_keywords=0, n_subsections=1, repeats=.false.)
935
936 NULLIFY (keyword)
937
938 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
939 description="controls the activation of the diagonalization method", &
940 usage="&DIAGONALIZATION T", &
941 default_l_val=.false., &
942 lone_keyword_l_val=.true.)
943 CALL section_add_keyword(section, keyword)
944 CALL keyword_release(keyword)
945
946 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
947 description="Algorithm to be used for diagonalization", &
948 usage="ALGORITHM STANDARD", &
949 default_i_val=diag_standard, &
950 enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
951 enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
952 "Iterative diagonalization using OT method", &
953 "Block Krylov-space approach to self-consistent diagonalisation", &
954 "Preconditioned blocked Davidson", &
955 "Filter matrix diagonalization"), &
956 enum_i_vals=(/diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
957 diag_filter_matrix/))
958 CALL section_add_keyword(section, keyword)
959 CALL keyword_release(keyword)
960
961 CALL keyword_create(keyword, __location__, name="JACOBI_THRESHOLD", &
962 description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
963 usage="JACOBI_THRESHOLD 1.0E-6", &
964 default_r_val=1.0e-7_dp, &
965 citations=(/stewart1982/))
966 CALL section_add_keyword(section, keyword)
967 CALL keyword_release(keyword)
968
969 CALL keyword_create(keyword, __location__, name="EPS_JACOBI", &
970 description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
971 "method using Jacobi rotations is activated. This method is much faster than a "// &
972 "real diagonalization and it is even speeding up while achieving full convergence. "// &
973 "However, it needs a pre-converged wavefunction obtained by at least one real "// &
974 "diagonalization which is further optimized while keeping the original eigenvalue "// &
975 "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
976 "up calculations for large systems e.g. using a semi-empirical method.", &
977 usage="EPS_JACOBI 1.0E-5", &
978 default_r_val=0.0_dp, &
979 citations=(/stewart1982/))
980 CALL section_add_keyword(section, keyword)
981 CALL keyword_release(keyword)
982
983 CALL keyword_create(keyword, __location__, name="EPS_ADAPT", &
984 description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
985 usage="EPS_ADAPT 0.01", &
986 default_r_val=0._dp)
987 CALL section_add_keyword(section, keyword)
988 CALL keyword_release(keyword)
989
990 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
991 description="Maximum number of iterations in iterative diagonalization", &
992 usage="MAX_ITER 20", &
993 default_i_val=2)
994 CALL section_add_keyword(section, keyword)
995 CALL keyword_release(keyword)
996
997 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
998 description="Required accuracy in iterative diagonalization", &
999 usage="EPS_ITER 1.e-8", &
1000 default_r_val=1.e-8_dp)
1001 CALL section_add_keyword(section, keyword)
1002 CALL keyword_release(keyword)
1003
1004 NULLIFY (subsection)
1005 CALL create_ot_section(subsection)
1006 CALL section_add_subsection(section, subsection)
1007 CALL section_release(subsection)
1008
1009 NULLIFY (subsection)
1010 CALL create_krylov_section(subsection)
1011 CALL section_add_subsection(section, subsection)
1012 CALL section_release(subsection)
1013
1014 NULLIFY (subsection)
1015 CALL create_diag_subspace_section(subsection)
1016 CALL section_add_subsection(section, subsection)
1017 CALL section_release(subsection)
1018
1019 NULLIFY (subsection)
1020 CALL create_davidson_section(subsection)
1021 CALL section_add_subsection(section, subsection)
1022 CALL section_release(subsection)
1023
1024 NULLIFY (subsection)
1025 CALL create_filtermatrix_section(subsection)
1026 CALL section_add_subsection(section, subsection)
1027 CALL section_release(subsection)
1028
1029 END SUBROUTINE create_diagonalization_section
1030
1031! **************************************************************************************************
1032!> \brief ...
1033!> \param section ...
1034! **************************************************************************************************
1035 SUBROUTINE create_davidson_section(section)
1036 TYPE(section_type), POINTER :: section
1037
1038 TYPE(keyword_type), POINTER :: keyword
1039
1040 cpassert(.NOT. ASSOCIATED(section))
1041 CALL section_create(section, __location__, name="DAVIDSON", &
1042 description=" ", &
1043 n_keywords=2, n_subsections=0, repeats=.false.)
1044
1045 NULLIFY (keyword)
1046
1047 CALL keyword_create( &
1048 keyword, __location__, name="PRECONDITIONER", &
1049 description="Type of preconditioner to be used with all minimization schemes. ", &
1050 usage="PRECONDITIONER FULL_ALL", &
1051 default_i_val=ot_precond_full_all, &
1052 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1053 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1054 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1055 "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1056 "skip preconditioning"), &
1057 enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none/), &
1058 citations=(/vandevondele2003/))
1059 CALL section_add_keyword(section, keyword)
1060 CALL keyword_release(keyword)
1061
1062 CALL keyword_create(keyword, __location__, name="PRECOND_SOLVER", &
1063 description="How the preconditioner is applied to the residual.", &
1064 usage="PRECOND_SOLVER DIRECT", &
1065 default_i_val=ot_precond_solver_default, &
1066 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1067 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1068 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1069 "Cholesky decomposition followed by explicit inversion "// &
1070 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1071 enum_i_vals=(/ot_precond_solver_default, &
1072 ot_precond_solver_direct, &
1073 ot_precond_solver_inv_chol/))
1074 CALL section_add_keyword(section, keyword)
1075 CALL keyword_release(keyword)
1076
1077 CALL keyword_create( &
1078 keyword, __location__, name="ENERGY_GAP", &
1079 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1080 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1081 "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1082 " will tame the preconditioner in case of poor initial guesses.", &
1083 usage="ENERGY_GAP 0.001", &
1084 default_r_val=0.2_dp)
1085 CALL section_add_keyword(section, keyword)
1086 CALL keyword_release(keyword)
1087
1088 CALL keyword_create(keyword, __location__, name="NEW_PREC_EACH", &
1089 description="Number of SCF iterations after which a new Preconditioner is computed", &
1090 usage="NEW_PREC_EACH 10", default_i_val=20)
1091 CALL section_add_keyword(section, keyword)
1092 CALL keyword_release(keyword)
1093
1094 CALL keyword_create(keyword, __location__, name="FIRST_PREC", &
1095 description="First SCF iteration at which a Preconditioner is employed", &
1096 usage="FIRST_PREC 1", default_i_val=1)
1097 CALL section_add_keyword(section, keyword)
1098 CALL keyword_release(keyword)
1099
1100 CALL keyword_create(keyword, __location__, name="CONV_MOS_PERCENT", &
1101 description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1102 " before the SCF iteration is completed and a new Hamiltonian is computed", &
1103 usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1104 CALL section_add_keyword(section, keyword)
1105 CALL keyword_release(keyword)
1106
1107 CALL keyword_create(keyword, __location__, name="SPARSE_MOS", &
1108 description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1109 usage="SPARSE_MOS", default_l_val=.true., &
1110 lone_keyword_l_val=.true.)
1111 CALL section_add_keyword(section, keyword)
1112 CALL keyword_release(keyword)
1113
1114 END SUBROUTINE create_davidson_section
1115
1116! **************************************************************************************************
1117!> \brief ...
1118!> \param section ...
1119! **************************************************************************************************
1120 SUBROUTINE create_krylov_section(section)
1121 TYPE(section_type), POINTER :: section
1122
1123 TYPE(keyword_type), POINTER :: keyword
1124
1125 cpassert(.NOT. ASSOCIATED(section))
1126 CALL section_create(section, __location__, name="KRYLOV", &
1127 description=" ", &
1128 n_keywords=2, n_subsections=0, repeats=.false.)
1129
1130 NULLIFY (keyword)
1131
1132 CALL keyword_create(keyword, __location__, name="NKRYLOV", &
1133 description="Dimension of the Krylov space used for the Lanczos refinement", &
1134 usage="NKRYLOV 20", &
1135 default_i_val=4)
1136 CALL section_add_keyword(section, keyword)
1137 CALL keyword_release(keyword)
1138
1139 CALL keyword_create(keyword, __location__, name="NBLOCK", &
1140 description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1141 usage="NBLOCK 1", &
1142 default_i_val=32)
1143 CALL section_add_keyword(section, keyword)
1144 CALL keyword_release(keyword)
1145
1146 CALL keyword_create(keyword, __location__, name="EPS_KRYLOV", &
1147 description="Convergence criterion for the MOs", &
1148 usage="EPS_KRYLOV 0.00001", &
1149 default_r_val=0.0000001_dp)
1150 CALL section_add_keyword(section, keyword)
1151 CALL keyword_release(keyword)
1152
1153 CALL keyword_create(keyword, __location__, name="EPS_STD_DIAG", &
1154 description="Level of convergence to be reached before starting the Lanczos procedure."// &
1155 " Above this threshold a standard diagonalization method is used."// &
1156 " If negative Lanczos is started at the first iteration", &
1157 usage="EPS_STD_DIAG 0.001", &
1158 default_r_val=-1.0_dp)
1159 CALL section_add_keyword(section, keyword)
1160 CALL keyword_release(keyword)
1161
1162 CALL keyword_create(keyword, __location__, name="CHECK_MOS_CONV", &
1163 description="This requires to check the convergence of MOS also when standard "// &
1164 "diagonalization steps are performed, if the block krylov approach is active.", &
1165 usage="CHECK_MOS_CONV T", &
1166 default_l_val=.false., &
1167 lone_keyword_l_val=.true.)
1168 CALL section_add_keyword(section, keyword)
1169 CALL keyword_release(keyword)
1170
1171 END SUBROUTINE create_krylov_section
1172
1173! **************************************************************************************************
1174!> \brief ...
1175!> \param section ...
1176! **************************************************************************************************
1177 SUBROUTINE create_diag_subspace_section(section)
1178 TYPE(section_type), POINTER :: section
1179
1180 TYPE(keyword_type), POINTER :: keyword
1181 TYPE(section_type), POINTER :: subsection
1182
1183 cpassert(.NOT. ASSOCIATED(section))
1184 CALL section_create(section, __location__, name="DIAG_SUB_SCF", &
1185 description="Activation of self-consistenf subspace refinement by diagonalization "// &
1186 "of H by adjusting the occupation but keeping the MOS unchanged.", &
1187 n_keywords=2, n_subsections=1, repeats=.false.)
1188
1189 NULLIFY (keyword, subsection)
1190
1191 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1192 description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1193 usage="&DIAG_SUB_SCF T", &
1194 default_l_val=.false., &
1195 lone_keyword_l_val=.true.)
1196 CALL section_add_keyword(section, keyword)
1197 CALL keyword_release(keyword)
1198
1199 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1200 description="Maximum number of iterations for the SCF inner loop", &
1201 usage="MAX_ITER 20", &
1202 default_i_val=2)
1203 CALL section_add_keyword(section, keyword)
1204 CALL keyword_release(keyword)
1205
1206 CALL keyword_create(keyword, __location__, name="EPS_ENE", &
1207 description="Required energy accuracy for convergence of subspace diagonalization", &
1208 usage="EPS_ENE 1.e-8", &
1209 default_r_val=1.e-4_dp)
1210 CALL section_add_keyword(section, keyword)
1211 CALL keyword_release(keyword)
1212
1213 CALL keyword_create(keyword, __location__, name="EPS_ADAPT_SCF", &
1214 description="Required density matrix accuracy as compared to current SCF convergence", &
1215 usage="EPS_ADAPT_SCF 1.e-1", &
1216 default_r_val=1._dp)
1217 CALL section_add_keyword(section, keyword)
1218 CALL keyword_release(keyword)
1219
1220 CALL keyword_create( &
1221 keyword, __location__, name="EPS_SKIP_SUB_DIAG", &
1222 description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1223 " Above this threshold only the outer diagonalization method is used."// &
1224 " If negative the subspace rotation is started at the first iteration", &
1225 usage="EPS_SKIP_SUB_DIAG 0.001", &
1226 default_r_val=-1.0_dp)
1227 CALL section_add_keyword(section, keyword)
1228 CALL keyword_release(keyword)
1229
1230 CALL create_mixing_section(subsection)
1231 CALL section_add_subsection(section, subsection)
1232 CALL section_release(subsection)
1233 END SUBROUTINE create_diag_subspace_section
1234
1235! **************************************************************************************************
1236!> \brief Create CP2K input section for the smearing of occupation numbers
1237!> \param section ...
1238!> \date 27.08.2008
1239!> \author Matthias Krack (MK)
1240!> \version 1.0
1241! **************************************************************************************************
1242 SUBROUTINE create_smear_section(section)
1243
1244 TYPE(section_type), POINTER :: section
1245
1246 TYPE(keyword_type), POINTER :: keyword
1247
1248 cpassert(.NOT. ASSOCIATED(section))
1249
1250 CALL section_create(section, __location__, &
1251 name="SMEAR", &
1252 description="Define the smearing of the MO occupation numbers", &
1253 n_keywords=6, &
1254 n_subsections=0, &
1255 repeats=.false.)
1256
1257 NULLIFY (keyword)
1258
1259 CALL keyword_create(keyword, __location__, &
1260 name="_SECTION_PARAMETERS_", &
1261 description="Controls the activation of smearing", &
1262 usage="&SMEAR ON", &
1263 default_l_val=.false., &
1264 lone_keyword_l_val=.true.)
1265 CALL section_add_keyword(section, keyword)
1266 CALL keyword_release(keyword)
1267
1268 CALL keyword_create(keyword, __location__, &
1269 name="METHOD", &
1270 description="Smearing method to be applied", &
1271 usage="METHOD Fermi_Dirac", &
1272 default_i_val=smear_energy_window, &
1273 enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST"), &
1274 enum_i_vals=(/smear_fermi_dirac, smear_energy_window, smear_list/), &
1275 enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE", &
1276 "Energy window defined by the keyword WINDOW_SIZE", &
1277 "Use a fixed list of occupations"))
1278 CALL section_add_keyword(section, keyword)
1279 CALL keyword_release(keyword)
1280
1281 CALL keyword_create(keyword, __location__, &
1282 name="LIST", &
1283 description="A list of fractional occupations to use. Must match the number of states "// &
1284 "and sum up to the correct number of electrons", &
1285 repeats=.false., &
1286 n_var=-1, &
1287 type_of_var=real_t, &
1288 usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1289 CALL section_add_keyword(section, keyword)
1290 CALL keyword_release(keyword)
1291
1292 CALL keyword_create(keyword, __location__, &
1293 name="ELECTRONIC_TEMPERATURE", &
1294 variants=s2a("ELEC_TEMP", "TELEC"), &
1295 description="Electronic temperature in the case of Fermi-Dirac smearing", &
1296 repeats=.false., &
1297 n_var=1, &
1298 type_of_var=real_t, &
1299 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1300 unit_str="K", &
1301 usage="ELECTRONIC_TEMPERATURE [K] 300")
1302 CALL section_add_keyword(section, keyword)
1303 CALL keyword_release(keyword)
1304
1305 CALL keyword_create(keyword, __location__, &
1306 name="EPS_FERMI_DIRAC", &
1307 description="Accuracy checks on occupation numbers use this as a tolerance", &
1308 repeats=.false., &
1309 n_var=1, &
1310 type_of_var=real_t, &
1311 default_r_val=1.0e-10_dp, &
1312 usage="EPS_FERMI_DIRAC 1.0E-6")
1313 CALL section_add_keyword(section, keyword)
1314 CALL keyword_release(keyword)
1315
1316 CALL keyword_create(keyword, __location__, &
1317 name="WINDOW_SIZE", &
1318 description="Size of the energy window centred at the Fermi level", &
1319 repeats=.false., &
1320 n_var=1, &
1321 type_of_var=real_t, &
1322 default_r_val=0.0_dp, &
1323 unit_str="au_e", &
1324 usage="WINDOW_SIZE [eV] 0.3")
1325 CALL section_add_keyword(section, keyword)
1326 CALL keyword_release(keyword)
1327
1328 CALL keyword_create(keyword, __location__, name="FIXED_MAGNETIC_MOMENT", &
1329 description="Imposed difference between the numbers of electrons of spin up "// &
1330 "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1331 "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1332 "number of spin up and spin down electrons.", &
1333 repeats=.false., &
1334 n_var=1, &
1335 type_of_var=real_t, &
1336 default_r_val=-100.0_dp, &
1337 usage="FIXED_MAGNETIC_MOMENT 1.5")
1338 CALL section_add_keyword(section, keyword)
1339 CALL keyword_release(keyword)
1340
1341 END SUBROUTINE create_smear_section
1342
1343! **************************************************************************************************
1344!> \brief Creates the input section for defining CDFT constraints.
1345!> \param section the section to create
1346! **************************************************************************************************
1347 SUBROUTINE create_cdft_control_section(section)
1348 TYPE(section_type), POINTER :: section
1349
1350 TYPE(keyword_type), POINTER :: keyword
1351 TYPE(section_type), POINTER :: group_section, print_key, subsection
1352
1353 NULLIFY (keyword, subsection, group_section, print_key)
1354
1355 cpassert(.NOT. ASSOCIATED(section))
1356 CALL section_create(section, __location__, name="CDFT", &
1357 description="Parameters needed to set up a constrained DFT calculation."// &
1358 " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1359 " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1360 " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1361 " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1362 repeats=.false., citations=(/holmberg2017, holmberg2018/))
1363
1364 NULLIFY (subsection, keyword)
1365 CALL create_outer_scf_section(subsection)
1366 CALL section_add_subsection(section, subsection)
1367 CALL section_release(subsection)
1368
1369 CALL create_becke_constraint_section(subsection)
1370 CALL section_add_subsection(section, subsection)
1371 CALL section_release(subsection)
1372
1373 CALL create_hirshfeld_constraint_section(subsection)
1374 CALL section_add_subsection(section, subsection)
1375 CALL section_release(subsection)
1376
1377 CALL keyword_create(keyword, __location__, name="TYPE_OF_CONSTRAINT", &
1378 description="Specifies the type of constraint used.", &
1379 usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1380 enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1381 enum_i_vals=(/outer_scf_none, outer_scf_hirshfeld_constraint, &
1382 outer_scf_becke_constraint/), &
1383 enum_desc=s2a("No constraint (disables section).", &
1384 "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1385 "Requires corresponding section. Not as extensively tested.", &
1386 "Becke constraint. Requires corresponding section."), &
1387 citations=(/becke1988b/), &
1388 default_i_val=outer_scf_none)
1389 CALL section_add_keyword(section, keyword)
1390 CALL keyword_release(keyword)
1391
1392 CALL keyword_create(keyword, __location__, name="STRENGTH", &
1393 description="Constraint force constants (Lagrange multipliers). "// &
1394 "Give one value per constraint group.", &
1395 type_of_var=real_t, n_var=-1, &
1396 default_r_val=0.0_dp)
1397 CALL section_add_keyword(section, keyword)
1398 CALL keyword_release(keyword)
1399
1400 CALL keyword_create(keyword, __location__, name="TARGET", &
1401 description="Constraint target values. Give one value per constraint group. "// &
1402 "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1403 "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1404 "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1405 "Note that core charges are not subtracted from the target value.", &
1406 usage="TARGET {real}", repeats=.false., &
1407 type_of_var=real_t, n_var=-1, &
1408 default_r_val=0.0_dp)
1409 CALL section_add_keyword(section, keyword)
1410 CALL keyword_release(keyword)
1411
1412 CALL keyword_create(keyword, __location__, name="ATOMIC_CHARGES", &
1413 description="Calculate atomic CDFT charges with selected weight function"// &
1414 " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1415 " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1416 " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1417 " default pw_pool max cache, calculation of atomic CDFT charges"// &
1418 " will prompt harmless warnings during deallocation of atomic grids.", &
1419 usage="ATOMIC_CHARGES", &
1420 default_l_val=.false., lone_keyword_l_val=.true.)
1421 CALL section_add_keyword(section, keyword)
1422 CALL keyword_release(keyword)
1423
1424 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_FILE_NAME", variants=(/"FRAGMENT_A_FILE"/), &
1425 description="Name of the reference total electron density cube file for fragment A."// &
1426 " May include a path. The reference electron density needs to be outputted"// &
1427 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1428 usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1429 default_lc_val="fragment_a.cube")
1430 CALL section_add_keyword(section, keyword)
1431 CALL keyword_release(keyword)
1432
1433 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_FILE_NAME", variants=(/"FRAGMENT_B_FILE"/), &
1434 description="Name of the reference total electron density cube file for fragment B."// &
1435 " May include a path. The reference electron density needs to be outputted"// &
1436 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1437 usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1438 default_lc_val="fragment_b.cube")
1439 CALL section_add_keyword(section, keyword)
1440 CALL keyword_release(keyword)
1441
1442 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_SPIN_FILE", &
1443 variants=(/"FRAGMENT_A_SPIN_FILE_NAME"/), &
1444 description="Name of the reference spin density cube file for fragment A."// &
1445 " May include a path. The reference spin density needs to be outputted"// &
1446 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1447 usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1448 default_lc_val="fragment_a_spin.cube")
1449 CALL section_add_keyword(section, keyword)
1450 CALL keyword_release(keyword)
1451
1452 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_SPIN_FILE", &
1453 variants=(/"FRAGMENT_B_SPIN_FILE_NAME"/), &
1454 description="Name of the reference spin density cube file for fragment B."// &
1455 " May include a path. The reference spin density needs to be outputted"// &
1456 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1457 usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1458 default_lc_val="fragment_b_spin.cube")
1459 CALL section_add_keyword(section, keyword)
1460 CALL keyword_release(keyword)
1461
1462 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_A", &
1463 description="Logical which determines if the reference spin difference density "// &
1464 "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1465 "value, the fragment is constrained to have more alpha than beta electrons "// &
1466 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1467 "FLIP_FRAGMENT_B.", &
1468 usage="FLIP_FRAGMENT_A", &
1469 default_l_val=.false., lone_keyword_l_val=.true.)
1470 CALL section_add_keyword(section, keyword)
1471 CALL keyword_release(keyword)
1472
1473 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_B", &
1474 description="Logical which determines if the reference spin difference density "// &
1475 "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1476 "value, the fragment is constrained to have more alpha than beta electrons "// &
1477 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1478 "FLIP_FRAGMENT_A.", &
1479 usage="FLIP_FRAGMENT_B", &
1480 default_l_val=.false., lone_keyword_l_val=.true.)
1481 CALL section_add_keyword(section, keyword)
1482 CALL keyword_release(keyword)
1483
1484 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1485 description="Controls the printing of basic info about the method.", &
1486 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1487
1488 CALL section_create(subsection, __location__, name="WEIGHT_FUNCTION", &
1489 description="Controls the printing of cube files with "// &
1490 "the CDFT weight function(s). Intended for single-point testing. "// &
1491 "In multistep simulations, generated cube files are overwritten each step.", &
1492 n_keywords=1, n_subsections=0, repeats=.false.)
1493
1494 CALL keyword_create(keyword, __location__, name="STRIDE", &
1495 description="The stride (X,Y,Z) used to write the cube file "// &
1496 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1497 " 1 number valid for all components.", &
1498 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1499 CALL section_add_keyword(subsection, keyword)
1500 CALL keyword_release(keyword)
1501
1502 CALL section_add_subsection(print_key, subsection)
1503 CALL section_release(subsection)
1504
1505 CALL section_add_subsection(section, print_key)
1506 CALL section_release(print_key)
1507
1508 CALL section_create(group_section, __location__, name="ATOM_GROUP", &
1509 description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1510 "this section creates a new constraint.", &
1511 n_keywords=4, n_subsections=0, repeats=.true.)
1512
1513 CALL keyword_create(keyword, __location__, name="ATOMS", &
1514 description="Specifies the list of atoms that are included in the constraint group.", &
1515 usage="ATOMS {integer} {integer} .. {integer}", &
1516 n_var=-1, type_of_var=integer_t)
1517 CALL section_add_keyword(group_section, keyword)
1518 CALL keyword_release(keyword)
1519
1520 CALL keyword_create(keyword, __location__, name="COEFF", &
1521 description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1522 usage="COEFF 1.0 -1.0", repeats=.true., &
1523 type_of_var=real_t, n_var=-1)
1524 CALL section_add_keyword(group_section, keyword)
1525 CALL keyword_release(keyword)
1526
1527 CALL keyword_create(keyword, __location__, name="CONSTRAINT_TYPE ", &
1528 description="Determines what type of constraint to apply. ", &
1529 usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1530 enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1531 enum_i_vals=(/cdft_charge_constraint, cdft_magnetization_constraint, &
1532 cdft_alpha_constraint, cdft_beta_constraint/), &
1533 enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1534 "Magnetization density constraint (rho_alpha - rho_beta).", &
1535 "Alpha spin density constraint.", &
1536 "Beta spin density constraint."), &
1537 default_i_val=cdft_charge_constraint)
1538 CALL section_add_keyword(group_section, keyword)
1539 CALL keyword_release(keyword)
1540
1541 CALL keyword_create(keyword, __location__, name="FRAGMENT_CONSTRAINT", &
1542 description="Use a fragment based constraint. "// &
1543 "Takes as input the electron densities of two isolated fragments in the "// &
1544 "same geometry that they have in the full system. "// &
1545 "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1546 "For magnetization density constraints, additional files containing the spin difference "// &
1547 "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1548 "With this keyword active, the target value of the constraint is calculated from the "// &
1549 "the superposition of the isolated fragment densities. Supports only static calculations.", &
1550 usage="FRAGMENT_CONSTRAINT", &
1551 default_l_val=.false., lone_keyword_l_val=.true.)
1552 CALL section_add_keyword(group_section, keyword)
1553 CALL keyword_release(keyword)
1554
1555 CALL section_add_subsection(section, group_section)
1556 CALL section_release(group_section)
1557
1558 CALL section_create(group_section, __location__, name="DUMMY_ATOMS", &
1559 description="Define an extra group of atoms for which only atomic CDFT charges "// &
1560 "should be computed. The section cannot contain any constraint "// &
1561 "atoms that were included in section ATOM_GROUP.", &
1562 n_keywords=1, n_subsections=0, repeats=.true.)
1563
1564 CALL keyword_create(keyword, __location__, name="ATOMS", &
1565 description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1566 usage="ATOMS {integer} {integer} .. {integer}", &
1567 n_var=-1, type_of_var=integer_t)
1568 CALL section_add_keyword(group_section, keyword)
1569 CALL keyword_release(keyword)
1570
1571 CALL section_add_subsection(section, group_section)
1572 CALL section_release(group_section)
1573
1574 CALL keyword_create(keyword, __location__, name="REUSE_PRECOND", &
1575 description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1576 "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1577 "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1578 usage="REUSE_PRECOND yes", repeats=.false., n_var=1, &
1579 default_l_val=.false., lone_keyword_l_val=.true.)
1580 CALL section_add_keyword(section, keyword)
1581 CALL keyword_release(keyword)
1582
1583 CALL keyword_create(keyword, __location__, name="PRECOND_FREQ", &
1584 description="See REUSE_PRECOND.", &
1585 usage="PRECOND_FREQ {int}", default_i_val=0)
1586 CALL section_add_keyword(section, keyword)
1587 CALL keyword_release(keyword)
1588
1589 CALL keyword_create(keyword, __location__, name="MAX_REUSE", &
1590 description="Determines how many times a previously built preconditioner can be reused.", &
1591 usage="MAX_REUSE {int}", default_i_val=0)
1592 CALL section_add_keyword(section, keyword)
1593 CALL keyword_release(keyword)
1594
1595 CALL keyword_create(keyword, __location__, name="PURGE_HISTORY", &
1596 description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1597 " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1598 " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1599 " MD steps have passed since the last purge."// &
1600 " The counter is zeroed after each purge.", &
1601 usage="PURGE_HISTORY yes", repeats=.false., n_var=1, &
1602 default_l_val=.false., lone_keyword_l_val=.true.)
1603 CALL section_add_keyword(section, keyword)
1604 CALL keyword_release(keyword)
1605
1606 CALL keyword_create(keyword, __location__, name="PURGE_FREQ", &
1607 description="See PURGE_HISTORY.", &
1608 usage="PURGE_FREQ {int} ", default_i_val=1)
1609 CALL section_add_keyword(section, keyword)
1610 CALL keyword_release(keyword)
1611
1612 CALL keyword_create(keyword, __location__, name="PURGE_OFFSET", &
1613 description="See PURGE_HISTORY.", &
1614 usage="PURGE_OFFSET {int} ", default_i_val=1)
1615 CALL section_add_keyword(section, keyword)
1616 CALL keyword_release(keyword)
1617
1618 CALL keyword_create(keyword, __location__, name="COUNTER", &
1619 description="A counter to track the total number of energy evaluations. Needed by"// &
1620 " some optimizers to print information. Useful mainly for restarts.", &
1621 usage="COUNTER {int} ", default_i_val=0)
1622 CALL section_add_keyword(section, keyword)
1623 CALL keyword_release(keyword)
1624
1625 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1626 description="Precompute gradients due to constraint during"// &
1627 " initial formation of constraint and store them in memory. Does"// &
1628 " nothing if forces are not calculated.", &
1629 usage="IN_MEMORY", &
1630 default_l_val=.false., lone_keyword_l_val=.true.)
1631 CALL section_add_keyword(section, keyword)
1632 CALL keyword_release(keyword)
1633
1634 END SUBROUTINE create_cdft_control_section
1635
1636! **************************************************************************************************
1637!> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1638!> \param section the section to create
1639! **************************************************************************************************
1640 SUBROUTINE create_hirshfeld_constraint_section(section)
1641 TYPE(section_type), POINTER :: section
1642
1643 TYPE(keyword_type), POINTER :: keyword
1644
1645 NULLIFY (keyword)
1646
1647 cpassert(.NOT. ASSOCIATED(section))
1648 CALL section_create(section, __location__, name="HIRSHFELD_CONSTRAINT", &
1649 description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1650 n_keywords=11, n_subsections=0, repeats=.false.)
1651
1652 CALL keyword_create(keyword, __location__, name="SHAPE_FUNCTION", &
1653 description="Type of shape function used for Hirshfeld partitioning.", &
1654 usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.false., n_var=1, &
1655 default_i_val=shape_function_gaussian, &
1656 enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1657 enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1658 "Atomic density expanded in terms of multiple Gaussians."), &
1659 enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1660 CALL section_add_keyword(section, keyword)
1661 CALL keyword_release(keyword)
1662
1663 CALL keyword_create(keyword, __location__, name="GAUSSIAN_SHAPE", &
1664 description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1665 usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1666 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1667 enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
1668 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1669 " 1.0_dp radius for elements with a radius larger than this value.", &
1670 "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1671 "Use van der Waals radii to construct Gaussians.", &
1672 "Use covalent radii to construct Gaussians.", &
1673 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1674 default_i_val=radius_default)
1675 CALL section_add_keyword(section, keyword)
1676 CALL keyword_release(keyword)
1677
1678 CALL keyword_create(keyword, __location__, name="GAUSSIAN_RADIUS", &
1679 description="Radius parameter controlling the creation of Gaussians.", &
1680 usage="GAUSSIAN_RADIUS <REAL>", &
1681 unit_str="angstrom", &
1682 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1683 type_of_var=real_t, n_var=1)
1684 CALL section_add_keyword(section, keyword)
1685 CALL keyword_release(keyword)
1686
1687 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1688 description="Defines custom radii to setup the spherical Gaussians. "// &
1689 "Give one value per element in the same order as they "// &
1690 "appear in the input coordinates.", &
1691 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1692 unit_str="angstrom", &
1693 type_of_var=real_t, n_var=-1)
1694 CALL section_add_keyword(section, keyword)
1695 CALL keyword_release(keyword)
1696
1697 CALL keyword_create(keyword, __location__, name="USE_BOHR", &
1698 description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1699 "Gaussian than without unit conversion.", &
1700 usage="USE_BOHR .TRUE.", &
1701 default_l_val=.false., lone_keyword_l_val=.true.)
1702 CALL section_add_keyword(section, keyword)
1703 CALL keyword_release(keyword)
1704
1705 CALL keyword_create(keyword, __location__, name="PRINT_DENSITY", &
1706 description="Logical to control printing of Hirshfeld densities to .cube file.", &
1707 usage="PRINT_DENSITY TRUE", &
1708 default_l_val=.false., lone_keyword_l_val=.true.)
1709 CALL section_add_keyword(section, keyword)
1710 CALL keyword_release(keyword)
1711
1712 CALL keyword_create(keyword, __location__, name="ATOMS_MEMORY", &
1713 description="Number of atomic gradients to store in memory.", &
1714 usage="ATOMS_MEMORY", &
1715 n_var=1, type_of_var=integer_t, &
1716 default_i_val=80)
1717 CALL section_add_keyword(section, keyword)
1718 CALL keyword_release(keyword)
1719
1720 CALL keyword_create(keyword, __location__, name="USE_ATOMIC_CUTOFF", &
1721 description="Logical to control use of ATOMIC_CUTOFF.", &
1722 usage="USE_ATOMIC_CUTOFF TRUE", &
1723 default_l_val=.true., lone_keyword_l_val=.true.)
1724 CALL section_add_keyword(section, keyword)
1725 CALL keyword_release(keyword)
1726
1727 CALL keyword_create(keyword, __location__, name="EPS_CUTOFF", &
1728 description="Numerical cutoff for calculation of weight function.", &
1729 usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1730 CALL section_add_keyword(section, keyword)
1731 CALL keyword_release(keyword)
1732
1733 CALL keyword_create(keyword, __location__, name="ATOMIC_CUTOFF", &
1734 description="Numerical cutoff for calculation of Hirshfeld densities.", &
1735 usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1736 CALL section_add_keyword(section, keyword)
1737 CALL keyword_release(keyword)
1738
1739 END SUBROUTINE create_hirshfeld_constraint_section
1740
1741! **************************************************************************************************
1742!> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1743!> \param section the section to create
1744! **************************************************************************************************
1745 SUBROUTINE create_becke_constraint_section(section)
1746 TYPE(section_type), POINTER :: section
1747
1748 TYPE(keyword_type), POINTER :: keyword
1749
1750 NULLIFY (keyword)
1751 cpassert(.NOT. ASSOCIATED(section))
1752 CALL section_create(section, __location__, name="BECKE_CONSTRAINT", &
1753 description="Define settings influencing the construction of the Becke weight function.", &
1754 n_keywords=13, repeats=.false., citations=(/becke1988b/))
1755
1756 CALL keyword_create(keyword, __location__, name="ADJUST_SIZE", &
1757 description="Adjust Becke cell boundaries with atomic"// &
1758 " radii to generate a heteronuclear cutoff profile. These"// &
1759 " radii are defined with the keyword ATOMIC_RADII.", &
1760 usage="ADJUST_SIZE", &
1761 default_l_val=.false., lone_keyword_l_val=.true.)
1762 CALL section_add_keyword(section, keyword)
1763 CALL keyword_release(keyword)
1764
1765 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1766 description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1767 " Give one value per element in the same order as they"// &
1768 " appear in the input coordinates.", &
1769 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1770 unit_str="angstrom", &
1771 type_of_var=real_t, n_var=-1)
1772 CALL section_add_keyword(section, keyword)
1773 CALL keyword_release(keyword)
1774
1775 CALL keyword_create(keyword, __location__, name="SHOULD_SKIP", &
1776 description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1777 "move directly to next grid point, thus saving computational resources.", &
1778 usage="SHOULD_SKIP", &
1779 default_l_val=.false., lone_keyword_l_val=.true.)
1780 CALL section_add_keyword(section, keyword)
1781 CALL keyword_release(keyword)
1782
1783 CALL keyword_create(keyword, __location__, name="CAVITY_CONFINE", &
1784 description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1785 "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1786 usage="CAVITY_CONFINE", &
1787 default_l_val=.false., lone_keyword_l_val=.true.)
1788 CALL section_add_keyword(section, keyword)
1789 CALL keyword_release(keyword)
1790
1791 CALL keyword_create(keyword, __location__, name="CAVITY_SHAPE", &
1792 description="Specifies the type of Gaussian cavity used.", &
1793 usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1794 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1795 enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
1796 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1797 " 1.0_dp radius for elements with a radius larger than this value.", &
1798 "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1799 "Use van der Waals radii to construct Gaussians.", &
1800 "Use covalent radii to construct Gaussians.", &
1801 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1802 default_i_val=radius_default)
1803 CALL section_add_keyword(section, keyword)
1804 CALL keyword_release(keyword)
1805
1806 CALL keyword_create(keyword, __location__, name="CAVITY_USE_BOHR", &
1807 description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1808 " confinement cavity than without unit conversion.", &
1809 usage="CAVITY_USE_BOHR TRUE", &
1810 default_l_val=.false., lone_keyword_l_val=.true.)
1811 CALL section_add_keyword(section, keyword)
1812 CALL keyword_release(keyword)
1813
1814 CALL keyword_create(keyword, __location__, name="CAVITY_PRINT", &
1815 description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1816 " are hardcoded.", &
1817 usage="CAVITY_PRINT", &
1818 default_l_val=.false., lone_keyword_l_val=.true.)
1819 CALL section_add_keyword(section, keyword)
1820 CALL keyword_release(keyword)
1821
1822 CALL keyword_create(keyword, __location__, name="CAVITY_RADIUS", &
1823 description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1824 usage="CAVITY_RADIUS <REAL>", &
1825 unit_str="angstrom", &
1826 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1827 type_of_var=real_t, n_var=1)
1828 CALL section_add_keyword(section, keyword)
1829 CALL keyword_release(keyword)
1830
1831 CALL keyword_create(keyword, __location__, name="EPS_CAVITY", &
1832 description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1833 " density falls below the threshold are ignored.", &
1834 usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1835 CALL section_add_keyword(section, keyword)
1836 CALL keyword_release(keyword)
1837
1838 CALL keyword_create(keyword, __location__, name="CUTOFF_TYPE", &
1839 description="Specifies the type of cutoff used when building the Becke weight function.", &
1840 usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1841 enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1842 enum_i_vals=(/becke_cutoff_global, becke_cutoff_element/), &
1843 enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1844 "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1845 default_i_val=becke_cutoff_global)
1846 CALL section_add_keyword(section, keyword)
1847 CALL keyword_release(keyword)
1848
1849 CALL keyword_create(keyword, __location__, name="GLOBAL_CUTOFF", &
1850 description="Parameter used to select which atoms contribute to the"// &
1851 " weight function at each real space grid point.", &
1852 usage="GLOBAL_CUTOFF <REAL>", &
1853 unit_str="angstrom", &
1854 default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1855 type_of_var=real_t, n_var=1)
1856 CALL section_add_keyword(section, keyword)
1857 CALL keyword_release(keyword)
1858
1859 CALL keyword_create(keyword, __location__, name="ELEMENT_CUTOFF", &
1860 description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1861 " weight function at each real space grid point. Give one value per element in the same"// &
1862 " order as they appear in the coordinates.", &
1863 usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.false., &
1864 unit_str="angstrom", &
1865 type_of_var=real_t, n_var=-1)
1866 CALL section_add_keyword(section, keyword)
1867 CALL keyword_release(keyword)
1868
1869 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1870 description="Precompute gradients due to Becke constraint during"// &
1871 " initial formation of constraint and store them in memory. Useful"// &
1872 " in combination with confinement, memory intensive otherwise. Does"// &
1873 " nothing if forces are not calculated.", &
1874 usage="IN_MEMORY", &
1875 default_l_val=.false., lone_keyword_l_val=.true.)
1876 CALL section_add_keyword(section, keyword)
1877 CALL keyword_release(keyword)
1878
1879 END SUBROUTINE create_becke_constraint_section
1880
1881! **************************************************************************************************
1882!> \brief creates the input section for parameters related to CDFT specific optimizers
1883!> \param section the section to be created
1884!> \par History
1885!> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1886!> \author Nico Holmberg
1887! **************************************************************************************************
1888 SUBROUTINE create_cdft_opt_section(section)
1889 TYPE(section_type), POINTER :: section
1890
1891 TYPE(keyword_type), POINTER :: keyword
1892
1893 cpassert(.NOT. ASSOCIATED(section))
1894 CALL section_create(section, __location__, name="CDFT_OPT", &
1895 description="Parameters controlling optimization methods that are compatible "// &
1896 "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1897 "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1898 "section.", &
1899 n_keywords=10, n_subsections=0, repeats=.false.)
1900
1901 NULLIFY (keyword)
1902
1903 CALL keyword_create(keyword, __location__, name="BROYDEN_TYPE", &
1904 description="Specifies the Broyden optimizer variant to use.", &
1905 usage="BROYDEN_TYPE BT1", &
1906 default_i_val=broyden_type_1, &
1907 enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1908 "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1909 enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1910 " is built from MD history if available. Otherwise switches to SD for one"// &
1911 " SCF iteration until a Jacobian can be built from the SCF history.", &
1912 "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1913 "Requires a CDFT SCF procedure to be active.", &
1914 "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1915 "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1916 "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1917 "(see optimizer NEWTON_LS).", &
1918 "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1919 "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1920 "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1921 enum_i_vals=(/broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1922 broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1923 broyden_type_2_ls, broyden_type_2_explicit_ls/))
1924 CALL section_add_keyword(section, keyword)
1925 CALL keyword_release(keyword)
1926
1927 CALL keyword_create(keyword, __location__, name="JACOBIAN_TYPE", &
1928 description="Finite difference method used to calculate the inverse Jacobian "// &
1929 "needed by some optimizers. Compatible only with CDFT constraints.", &
1930 usage="JACOBIAN_TYPE FD1", &
1931 default_i_val=jacobian_fd1, &
1932 enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1933 enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1934 "First order backward difference (one extra energy evaluation per constraint).", &
1935 "Second order forward difference (two extra energy evaluations per constraint).", &
1936 "Second order backward difference (two extra energy evaluations per constraint).", &
1937 "First order central difference (two extra energy evaluations per constraint)."), &
1938 enum_i_vals=(/jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1939 jacobian_fd2_backward, jacobian_fd1_central/))
1940 CALL section_add_keyword(section, keyword)
1941 CALL keyword_release(keyword)
1942
1943 CALL keyword_create(keyword, __location__, name="JACOBIAN_STEP", &
1944 description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1945 "Expects one value for all constraints, or one value per constraint.", &
1946 usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0e-3_dp)
1947 CALL section_add_keyword(section, keyword)
1948 CALL keyword_release(keyword)
1949
1950 CALL keyword_create(keyword, __location__, name="JACOBIAN_FREQ", &
1951 description="Defines parameters that control how often the explicit Jacobian is built,"// &
1952 " which is needed by some optimizers. Expects two values. The first value"// &
1953 " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
1954 " whereas the latter how many MD steps. The values can be zero (meaning never"// &
1955 " rebuild) or positive. Both values cannot be zero.", &
1956 usage="JACOBIAN_FREQ 1 1", n_var=2, &
1957 default_i_vals=(/1, 1/), type_of_var=integer_t)
1958 CALL section_add_keyword(section, keyword)
1959 CALL keyword_release(keyword)
1960
1961 CALL keyword_create(keyword, __location__, name="JACOBIAN_RESTART", &
1962 description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
1963 usage="JACOBIAN_RESTART TRUE", &
1964 default_l_val=.false., lone_keyword_l_val=.true.)
1965 CALL section_add_keyword(section, keyword)
1966 CALL keyword_release(keyword)
1967
1968 CALL keyword_create(keyword, __location__, name="JACOBIAN_VECTOR", &
1969 description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
1970 "Expects n^2 values where n is the total number of constraints. "// &
1971 "The matrix should be given in row major order.", &
1972 usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
1973 CALL section_add_keyword(section, keyword)
1974 CALL keyword_release(keyword)
1975
1976 CALL keyword_create(keyword, __location__, name="MAX_LS", &
1977 description="The maximum number of backtracking line search steps to perform.", &
1978 usage="MAX_LS 5", default_i_val=5)
1979 CALL section_add_keyword(section, keyword)
1980 CALL keyword_release(keyword)
1981
1982 CALL keyword_create(keyword, __location__, name="FACTOR_LS", &
1983 description="Control parameter for backtracking line search. The step size is reduced by "// &
1984 "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
1985 usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
1986 CALL section_add_keyword(section, keyword)
1987 CALL keyword_release(keyword)
1988
1989 CALL keyword_create(keyword, __location__, name="CONTINUE_LS", &
1990 description="Continue backtracking line search until MAX_LS steps are reached or the "// &
1991 "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
1992 "line search procedure on the first step that the gradient decreases.", &
1993 usage="CONTINUE_LS TRUE", &
1994 default_l_val=.false., lone_keyword_l_val=.true.)
1995 CALL section_add_keyword(section, keyword)
1996 CALL keyword_release(keyword)
1997
1998 END SUBROUTINE create_cdft_opt_section
1999
2000END 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:753
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:897
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::radius_vdw
integer, parameter, public radius_vdw
Definition input_constants.F:636
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:733
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:772
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:743
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:772
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:733
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:733
input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:897
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:526
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:764
input_constants::outer_scf_cdft_constraint
integer, parameter, public outer_scf_cdft_constraint
Definition input_constants.F:724
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:743
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:743
input_constants::jacobian_fd2
integer, parameter, public jacobian_fd2
Definition input_constants.F:753
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:743
input_constants::radius_default
integer, parameter, public radius_default
Definition input_constants.F:636
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:733
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:743
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:724
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:743
input_constants::outer_scf_s2_constraint
integer, parameter, public outer_scf_s2_constraint
Definition input_constants.F:724
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:772
input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:897
input_constants::jacobian_fd1
integer, parameter, public jacobian_fd1
Definition input_constants.F:753
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:743
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:514
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:783
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:526
input_constants::outer_scf_ddapc_constraint
integer, parameter, public outer_scf_ddapc_constraint
Definition input_constants.F:724
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:521
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:724
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:636
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:514
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:521
input_constants::shape_function_density
integer, parameter, public shape_function_density
Definition input_constants.F:632
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:724
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:636
input_constants::jacobian_fd1_backward
integer, parameter, public jacobian_fd1_backward
Definition input_constants.F:753
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:514
input_constants::jacobian_fd2_backward
integer, parameter, public jacobian_fd2_backward
Definition input_constants.F:753
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:514
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:526
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:526
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:632
input_constants::radius_single
integer, parameter, public radius_single
Definition input_constants.F:636
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:733
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:733
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:733
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:783
input_constants::outer_scf_none
integer, parameter, public outer_scf_none
Definition input_constants.F:724
input_constants::diag_standard
integer, parameter, public diag_standard
Definition input_constants.F:526
input_constants::becke_cutoff_global
integer, parameter, public becke_cutoff_global
Definition input_constants.F:764
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:772
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:743
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:514
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:521
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:733
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:514
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:521
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:1348
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