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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 2000-2026 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: &
17 becke1988b, chai2024a, holmberg2017, holmberg2018, schiffmann2015, stewart1982, &
18 vandevondele2003, vandevondele2005a, weber2008
19 USE cp_output_handling, ONLY: add_last_numeric,&
20 cp_print_key_section_create,&
21 high_print_level,&
22 low_print_level
23 USE cp_units, ONLY: cp_unit_to_cp2k
24 USE input_constants, ONLY: &
25 atomic_guess, becke_cutoff_element, becke_cutoff_global, broyden_type_1, &
26 broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
27 broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
28 cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
29 cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
30 cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
31 diag_filter_matrix, diag_ot, diag_standard, eht_guess, gaussian, general_roks, &
32 high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, &
33 jacobian_fd2, jacobian_fd2_backward, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, &
34 mopac_guess, no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, &
35 ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, &
36 ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
37 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
38 ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
39 ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
40 outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
41 outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
42 outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
43 outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
44 outer_scf_s2_constraint, radius_covalent, radius_default, radius_single, radius_user, &
45 radius_vdw, random_guess, restart_guess, shape_function_density, shape_function_gaussian, &
46 smear_energy_window, smear_fermi_dirac, smear_gaussian, smear_list, smear_mp, smear_mv, &
47 sparse_guess
48 USE input_keyword_types, ONLY: keyword_create,&
49 keyword_release,&
50 keyword_type
51 USE input_section_types, ONLY: section_add_keyword,&
52 section_add_subsection,&
53 section_create,&
54 section_release,&
55 section_type
56 USE input_val_types, ONLY: integer_t,&
57 real_t
58 USE kinds, ONLY: dp
59 USE qs_density_mixing_types, ONLY: create_mixing_section
60 USE qs_fb_input, ONLY: create_filtermatrix_section
61 USE qs_mom_types, ONLY: create_mom_section
62 USE string_utilities, ONLY: newline,&
63 s2a
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67 PRIVATE
68
69 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_scf'
70
71 PUBLIC :: create_scf_section, create_cdft_control_section
72
73CONTAINS
74
75! **************************************************************************************************
76!> \brief creates the structure of the section with the DFT SCF parameters
77!> \param section will contain the SCF section
78!> \author fawzi
79! **************************************************************************************************
80 SUBROUTINE create_scf_section(section)
81 TYPE(section_type), POINTER :: section
82
83 TYPE(keyword_type), POINTER :: keyword
84 TYPE(section_type), POINTER :: print_key, subsection
85
86 NULLIFY (print_key)
87
88 cpassert(.NOT. ASSOCIATED(section))
89 CALL section_create(section, __location__, name="scf", &
90 description="Parameters needed to perform an SCF run.", &
91 n_keywords=18, n_subsections=7, repeats=.false.)
92
93 NULLIFY (subsection)
94
95 CALL create_ot_section(subsection)
96 CALL section_add_subsection(section, subsection)
97 CALL section_release(subsection)
98
99 CALL create_diagonalization_section(subsection)
100 CALL section_add_subsection(section, subsection)
101 CALL section_release(subsection)
102
103 CALL create_outer_scf_section(subsection)
104 CALL section_add_subsection(section, subsection)
105 CALL section_release(subsection)
106
107 CALL create_smear_section(subsection)
108 CALL section_add_subsection(section, subsection)
109 CALL section_release(subsection)
110
111 CALL create_mixing_section(subsection)
112 CALL section_add_subsection(section, subsection)
113 CALL section_release(subsection)
114
115 CALL create_mom_section(subsection)
116 CALL section_add_subsection(section, subsection)
117 CALL section_release(subsection)
118
119 CALL create_gce_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 inner SCF iterations for one electronic 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 convergence threshold for the inner SCF cycle.", &
170 usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
171 CALL section_add_keyword(section, keyword)
172 CALL keyword_release(keyword)
173
174 CALL keyword_create(keyword, __location__, name="EPS_SCF_HISTORY", variants=["EPS_SCF_HIST"], &
175 description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
176 usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 CALL keyword_create(keyword, __location__, name="CHOLESKY", &
181 description="If the cholesky method should be used for computing "// &
182 "the inverse of S, and in this case calling which Lapack routines", &
183 usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
184 enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
185 enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
186 "Reduce is replaced by two restore", &
187 "Restore uses operator multiply by inverse of the triangular matrix", &
188 "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
189 enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
190 CALL section_add_keyword(section, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="EPS_EIGVAL", &
194 description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
195 usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
196 CALL section_add_keyword(section, keyword)
197 CALL keyword_release(keyword)
198
199 CALL keyword_create(keyword, __location__, name="EPS_DIIS", &
200 description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// &
201 " Default for OT/DIIS is never to switch.", &
202 usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
203 CALL section_add_keyword(section, keyword)
204 CALL keyword_release(keyword)
205
206 CALL keyword_create( &
207 keyword, __location__, name="SCF_GUESS", &
208 description="Selects how the initial wavefunction or density matrix is generated.", &
209 usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
210 enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
211 "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
212 enum_desc=s2a("Generate an atomic density using the atomic code and internal default values", &
213 "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
214 "Use random wavefunction coefficients.", &
215 "Diagonalize the core hamiltonian for an initial guess.", &
216 "Extrapolated from previous RESTART files.", &
217 "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
218 "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
219 "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
220 "Skip initial guess (only for non-self consistent methods)."), &
221 enum_i_vals=[atomic_guess, restart_guess, random_guess, core_guess, &
222 history_guess, mopac_guess, eht_guess, sparse_guess, no_guess])
223 CALL section_add_keyword(section, keyword)
224 CALL keyword_release(keyword)
225
226 CALL keyword_create(keyword, __location__, name="NROW_BLOCK", &
227 description="sets the number of rows in a scalapack block", &
228 usage="NROW_BLOCK 31", default_i_val=32)
229 CALL section_add_keyword(section, keyword)
230 CALL keyword_release(keyword)
231
232 CALL keyword_create(keyword, __location__, name="NCOL_BLOCK", &
233 description="Sets the number of columns in a scalapack block", &
234 usage="NCOL_BLOCK 31", default_i_val=32)
235 CALL section_add_keyword(section, keyword)
236 CALL keyword_release(keyword)
237
238 CALL keyword_create(keyword, __location__, name="ADDED_MOS", &
239 description="Number of additional molecular orbitals added for each spin channel. "// &
240 "This is commonly needed for smearing, excited-state, or post-Hartree-Fock calculations. "// &
241 "Use -1 to add all available orbitals.", &
242 usage="ADDED_MOS", default_i_val=0, n_var=-1)
243 CALL section_add_keyword(section, keyword)
244 CALL keyword_release(keyword)
245
246 CALL keyword_create(keyword, __location__, &
247 name="ROKS_SCHEME", &
248 description="Selects the ROKS scheme when ROKS is applied.", &
249 usage="ROKS_SCHEME HIGH-SPIN", &
250 repeats=.false., &
251 n_var=1, &
252 enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
253 enum_i_vals=[general_roks, high_spin_roks], &
254 default_i_val=high_spin_roks)
255 CALL section_add_keyword(section, keyword)
256 CALL keyword_release(keyword)
257
258 CALL keyword_create(keyword, __location__, &
259 name="ROKS_F", &
260 variants=["F_ROKS"], &
261 description="Allows to define the parameter f for the "// &
262 "general ROKS scheme.", &
263 usage="ROKS_F 1/2", &
264 repeats=.false., &
265 n_var=1, &
266 type_of_var=real_t, &
267 default_r_val=0.5_dp)
268 CALL section_add_keyword(section, keyword)
269 CALL keyword_release(keyword)
270
271 CALL keyword_create(keyword, __location__, &
272 name="ROKS_PARAMETERS", &
273 variants=["ROKS_PARAMETER"], &
274 description="Allows to define all parameters for the high-spin "// &
275 "ROKS scheme explicitly. "// &
276 "The full set of 6 parameters has to be specified "// &
277 "in the order acc, bcc, aoo, boo, avv, bvv", &
278 usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
279 repeats=.false., &
280 n_var=6, &
281 type_of_var=real_t, &
282 default_r_vals=[-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp])
283 CALL section_add_keyword(section, keyword)
284 CALL keyword_release(keyword)
285
286 CALL keyword_create(keyword, __location__, name="IGNORE_CONVERGENCE_FAILURE", &
287 description="If true, only a warning is issued if an SCF "// &
288 "iteration has not converged. By default, a run is aborted "// &
289 "if the required convergence criteria have not been achieved.", &
290 usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
291 default_l_val=.false., &
292 lone_keyword_l_val=.true.)
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create(keyword, __location__, name="FORCE_SCF_CALCULATION", &
297 description="Request a SCF type solution even for nonSCF methods. ", &
298 usage="FORCE_SCF_CALCULATION logical_value", &
299 default_l_val=.false., &
300 lone_keyword_l_val=.true.)
301 CALL section_add_keyword(section, keyword)
302 CALL keyword_release(keyword)
303
304 CALL section_create(subsection, __location__, name="PRINT", &
305 description="Printing of information during the SCF.", repeats=.false.)
306
307 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
308 description="Controls the dumping of the MO restart file during SCF. "// &
309 "By default keeps a short history of three restarts. "// &
310 "See also RESTART_HISTORY", &
311 print_level=low_print_level, common_iter_levels=3, &
312 each_iter_names=s2a("QS_SCF"), each_iter_values=[20], &
313 add_last=add_last_numeric, filename="RESTART")
314 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
315 description="Specifies the maximum number of backup copies.", &
316 usage="BACKUP_COPIES {int}", &
317 default_i_val=1)
318 CALL section_add_keyword(print_key, keyword)
319 CALL keyword_release(keyword)
320 CALL section_add_subsection(subsection, print_key)
321 CALL section_release(print_key)
322
323 CALL cp_print_key_section_create( &
324 print_key, __location__, "RESTART_HISTORY", &
325 description="Dumps unique MO restart files during the run keeping all of them.", &
326 print_level=low_print_level, common_iter_levels=0, &
327 each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
328 each_iter_values=[500, 500, 500, 500, 500, 500, 500], &
329 filename="RESTART")
330 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
331 description="Specifies the maximum number of backup copies.", &
332 usage="BACKUP_COPIES {int}", &
333 default_i_val=1)
334 CALL section_add_keyword(print_key, keyword)
335 CALL keyword_release(keyword)
336 CALL section_add_subsection(subsection, print_key)
337 CALL section_release(print_key)
338
339 CALL cp_print_key_section_create(print_key, __location__, "iteration_info", &
340 description="Controls the printing of basic iteration information during the SCF.", &
341 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
342 CALL keyword_create(keyword, __location__, name="time_cumul", &
343 description="If the printkey is activated switches the printing of timings"// &
344 " to cumulative (over the SCF).", &
345 default_l_val=.false., lone_keyword_l_val=.true.)
346 CALL section_add_keyword(print_key, keyword)
347 CALL keyword_release(keyword)
348 CALL section_add_subsection(subsection, print_key)
349 CALL section_release(print_key)
350
351 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
352 description="Controls the printing of basic information during the SCF.", &
353 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
354 CALL section_add_subsection(subsection, print_key)
355 CALL section_release(print_key)
356
357 CALL cp_print_key_section_create(print_key, __location__, "MO_ORTHONORMALITY", &
358 description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
359 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
360 CALL section_add_subsection(subsection, print_key)
361 CALL section_release(print_key)
362
363 CALL cp_print_key_section_create(print_key, __location__, "MO_MAGNITUDE", &
364 description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
365 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
366 CALL section_add_subsection(subsection, print_key)
367 CALL section_release(print_key)
368
369 CALL cp_print_key_section_create(print_key, __location__, "detailed_energy", &
370 description="Controls the printing of detailed energy information.", &
371 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
372 CALL section_add_subsection(subsection, print_key)
373 CALL section_release(print_key)
374
375 CALL cp_print_key_section_create(print_key, __location__, "diis_info", &
376 description="Controls the printing of DIIS information.", &
377 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
378 CALL section_add_subsection(subsection, print_key)
379 CALL section_release(print_key)
380
381 CALL cp_print_key_section_create(print_key, __location__, "total_densities", &
382 description="Controls the printing of total densities.", &
383 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
384 CALL section_add_subsection(subsection, print_key)
385 CALL section_release(print_key)
386
387 CALL cp_print_key_section_create(print_key, __location__, "Lanczos", &
388 description="Controls the printing of information on Lanczos refinement iterations.", &
389 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
390 CALL section_add_subsection(subsection, print_key)
391 CALL section_release(print_key)
392
393 CALL cp_print_key_section_create( &
394 print_key, __location__, "DIAG_SUB_SCF", &
395 description="Controls the printing of information on subspace diagonalization internal loop. ", &
396 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
397 CALL section_add_subsection(subsection, print_key)
398 CALL section_release(print_key)
399
400 CALL cp_print_key_section_create(print_key, __location__, "Davidson", &
401 description="Controls the printing of information on Davidson iterations.", &
402 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
403 CALL section_add_subsection(subsection, print_key)
404 CALL section_release(print_key)
405
406 CALL cp_print_key_section_create(print_key, __location__, "FILTER_MATRIX", &
407 description="Controls the printing of information on Filter Matrix method.", &
408 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
409 CALL section_add_subsection(subsection, print_key)
410 CALL section_release(print_key)
411
412 CALL keyword_create(keyword, __location__, name="DM_RESTART_WRITE", &
413 description="Write the density matrix into a binary file at the end of the SCF.", &
414 usage="DM_RESTART_WRITE", default_l_val=.false., lone_keyword_l_val=.true.)
415 CALL section_add_keyword(subsection, keyword)
416 CALL keyword_release(keyword)
417
418 CALL section_add_subsection(section, subsection)
419 CALL section_release(subsection)
420
421 END SUBROUTINE create_scf_section
422
423! **************************************************************************************************
424!> \brief creates the structure of the section with SCF parameters
425!> controlling an other loop
426!> \param section will contain the SCF section
427!> \author Joost VandeVondele [2006.03]
428! **************************************************************************************************
429 SUBROUTINE create_outer_scf_section(section)
430 TYPE(section_type), POINTER :: section
431
432 TYPE(keyword_type), POINTER :: keyword
433 TYPE(section_type), POINTER :: subsection
434
435 cpassert(.NOT. ASSOCIATED(section))
436 CALL section_create(section, __location__, name="OUTER_SCF", &
437 description="Controls an outer SCF loop, often used to stabilize difficult OT convergence, "// &
438 "constraints, or other variables wrapped around the inner SCF cycle.", &
439 n_keywords=13, n_subsections=1, repeats=.false.)
440
441 NULLIFY (keyword)
442
443 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
444 description="Activates the outer SCF loop.", &
445 usage="&OUTER_SCF ON", default_l_val=.false., lone_keyword_l_val=.true.)
446 CALL section_add_keyword(section, keyword)
447 CALL keyword_release(keyword)
448
449 ! add CDFT_OPT section
450 NULLIFY (subsection)
451 CALL create_cdft_opt_section(subsection)
452 CALL section_add_subsection(section, subsection)
453 CALL section_release(subsection)
454
455 CALL keyword_create(keyword, __location__, name="TYPE", &
456 description="Specifies which kind of outer SCF should be employed", &
457 usage="TYPE DDAPC_CONSTRAINT ", &
458 default_i_val=outer_scf_none, &
459 enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
460 "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
461 enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
462 "Enforce a constraint on the S2, requires the corresponding section", &
463 "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
464 "are defined", &
465 "Enforce a constraint on a generic CDFT weight population. "// &
466 "Requires the corresponding section QS&CDFT"// &
467 " which determines the type of weight used.", &
468 "Do nothing in the outer loop, useful for resetting the inner loop,"), &
469 enum_i_vals=[outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
470 outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none])
471 CALL section_add_keyword(section, keyword)
472 CALL keyword_release(keyword)
473
474 CALL keyword_create(keyword, __location__, name="OPTIMIZER", &
475 description="Method used to bring the outer loop to a stationary point", &
476 usage="OPTIMIZER SD", &
477 default_i_val=outer_scf_optimizer_none, &
478 enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
479 enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
480 "Uses a Direct Inversion in the Iterative Subspace method", &
481 "Do nothing, useful only with the none type", &
482 "Bisection of the gradient, useful for difficult one dimensional cases", &
483 "Broyden's method. Variant defined in BROYDEN_TYPE.", &
484 "Newton's method. Only compatible with CDFT constraints.", &
485 "Secant method. Only for one dimensional cases. See Broyden for "// &
486 "multidimensional cases.", &
487 "Newton's method with backtracking line search to find the optimal step size. "// &
488 "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
489 "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
490 "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
491 "each iteration performs a full SCF calculation."), &
492 enum_i_vals=[outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
493 outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
494 outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
495 outer_scf_optimizer_newton_ls])
496 CALL section_add_keyword(section, keyword)
497 CALL keyword_release(keyword)
498
499 CALL keyword_create(keyword, __location__, name="BISECT_TRUST_COUNT", &
500 description="Maximum number of times the same point will be used in bisection,"// &
501 " a small number guards against the effect of wrongly converged states.", &
502 usage="BISECT_TRUST_COUNT 5", default_i_val=10)
503 CALL section_add_keyword(section, keyword)
504 CALL keyword_release(keyword)
505
506 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
507 description="The target gradient of the outer SCF variables. "// &
508 "Notice that the EPS_SCF of the inner loop also determines "// &
509 "the value that can be reached in the outer loop, "// &
510 "typically EPS_SCF of the outer loop must be smaller "// &
511 "than or equal to EPS_SCF of the inner loop.", &
512 usage="EPS_SCF 1.0E-6 ", default_r_val=1.0e-5_dp)
513 CALL section_add_keyword(section, keyword)
514 CALL keyword_release(keyword)
515
516 CALL keyword_create(keyword, __location__, name="DIIS_BUFFER_LENGTH", &
517 description="Maximum number of DIIS vectors used ", &
518 usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
519 CALL section_add_keyword(section, keyword)
520 CALL keyword_release(keyword)
521
522 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
523 description="Number of past states used in the extrapolation of the variables during e.g. MD", &
524 usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
525 CALL section_add_keyword(section, keyword)
526 CALL keyword_release(keyword)
527
528 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
529 description="Maximum number of outer SCF loops.", &
530 usage="MAX_SCF 20", default_i_val=50)
531 CALL section_add_keyword(section, keyword)
532 CALL keyword_release(keyword)
533
534 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
535 description="The initial step_size used in the optimizer (currently steepest descent). "// &
536 "Note that in cases where a sadle point is sought for (constrained DFT),"// &
537 " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
538 "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
539 "optimizer.", &
540 usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
541 CALL section_add_keyword(section, keyword)
542 CALL keyword_release(keyword)
543
544 END SUBROUTINE create_outer_scf_section
545
546! **************************************************************************************************
547!> \brief makes the orbital transformation section
548!> \param section ...
549!> \par History
550!> 11.2004 created [Joost VandeVondele]
551! **************************************************************************************************
552 SUBROUTINE create_ot_section(section)
553 TYPE(section_type), POINTER :: section
554
555 TYPE(keyword_type), POINTER :: keyword
556
557 cpassert(.NOT. ASSOCIATED(section))
558 CALL section_create(section, __location__, name="OT", &
559 description="Sets the various options for the orbital transformation (OT) method. "// &
560 "Default settings already provide an efficient, yet robust method. "// &
561 "Most systems benefit from using the FULL_ALL preconditioner "// &
562 "combined with a small value (0.001) of ENERGY_GAP. "// &
563 "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
564 "**Advantages:** "// &
565 "It's fast, because no expensive diagonalisation is performed. "// &
566 "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
567 "**Disadvantages:** "// &
568 "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
569 "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
570 n_keywords=27, n_subsections=0, repeats=.false., &
571 citations=[vandevondele2003, weber2008])
572
573 NULLIFY (keyword)
574
575 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
576 description="controls the activation of the ot method", &
577 usage="&OT T", &
578 default_l_val=.false., &
579 lone_keyword_l_val=.true.)
580 CALL section_add_keyword(section, keyword)
581 CALL keyword_release(keyword)
582
583 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
584 description="Algorithm to be used for OT", &
585 usage="ALGORITHM STRICT", &
586 default_i_val=ot_algo_taylor_or_diag, &
587 enum_c_vals=s2a("STRICT", "IRAC"), &
588 enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
589 "Orbital Transformation based Iterative Refinement "// &
590 "of the Approximative Congruence transformation (OT/IR)."), &
591 enum_i_vals=[ot_algo_taylor_or_diag, ot_algo_irac], &
592 citations=[vandevondele2003, vandevondele2005a, weber2008])
593 CALL section_add_keyword(section, keyword)
594 CALL keyword_release(keyword)
595
596 CALL keyword_create(keyword, __location__, name="IRAC_DEGREE", &
597 description="The refinement polynomial degree (2, 3 or 4).", &
598 usage="IRAC_DEGREE 4", &
599 default_i_val=4)
600 CALL section_add_keyword(section, keyword)
601 CALL keyword_release(keyword)
602
603 CALL keyword_create(keyword, __location__, name="MAX_IRAC", &
604 description="Maximum allowed refinement iteration.", &
605 usage="MAX_IRAC 5", &
606 default_i_val=50)
607 CALL section_add_keyword(section, keyword)
608 CALL keyword_release(keyword)
609
610 CALL keyword_create(keyword, __location__, name="ORTHO_IRAC", &
611 description="The orthogonality method.", &
612 usage="ORTHO_IRAC POLY", &
613 default_i_val=ot_chol_irac, &
614 enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
615 enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
616 enum_i_vals=[ot_chol_irac, ot_poly_irac, ot_lwdn_irac])
617 CALL section_add_keyword(section, keyword)
618 CALL keyword_release(keyword)
619
620 CALL keyword_create(keyword, __location__, name="EPS_IRAC_FILTER_MATRIX", &
621 description="Sets the threshold for filtering the matrices.", &
622 usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
623 default_r_val=0.0_dp)
624 CALL section_add_keyword(section, keyword)
625 CALL keyword_release(keyword)
626
627 CALL keyword_create(keyword, __location__, name="EPS_IRAC", &
628 description="Targeted accuracy during the refinement iteration.", &
629 usage="EPS_IRAC 1.0E-5", &
630 default_r_val=1.0e-10_dp)
631 CALL section_add_keyword(section, keyword)
632 CALL keyword_release(keyword)
633
634 CALL keyword_create(keyword, __location__, name="EPS_IRAC_QUICK_EXIT", &
635 description="Only one extra refinement iteration is "// &
636 "done when the norm is below this value.", &
637 usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
638 default_r_val=1.0e-5_dp)
639 CALL section_add_keyword(section, keyword)
640 CALL keyword_release(keyword)
641
642 CALL keyword_create(keyword, __location__, name="EPS_IRAC_SWITCH", &
643 description="The algorithm switches to the polynomial "// &
644 "refinement when the norm is below this value.", &
645 usage="EPS_IRAC_SWITCH 1.0E-3", &
646 default_r_val=1.0e-2_dp)
647 CALL section_add_keyword(section, keyword)
648 CALL keyword_release(keyword)
649
650 CALL keyword_create(keyword, __location__, name="ON_THE_FLY_LOC", &
651 description="On the fly localization of the molecular orbitals. "// &
652 "Can only be used with OT/IRAC.", &
653 usage="ON_THE_FLY_LOC T", &
654 default_l_val=.false.)
655 CALL section_add_keyword(section, keyword)
656 CALL keyword_release(keyword)
657
658 CALL keyword_create( &
659 keyword, __location__, name="MINIMIZER", &
660 description="Minimizer to be used with the OT method", &
661 usage="MINIMIZER DIIS", &
662 default_i_val=ot_mini_cg, &
663 enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
664 enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
665 " The total energy should decrease at every OT CG step if the line search is appropriate.", &
666 "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
667 "Broyden mixing approximating the inverse Hessian"), &
668 enum_i_vals=[ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden])
669 CALL section_add_keyword(section, keyword)
670 CALL keyword_release(keyword)
671
672 CALL keyword_create(keyword, __location__, name="SAFE_DIIS", &
673 variants=["SAFER_DIIS"], &
674 description="Reject DIIS steps if they point away from the"// &
675 " minimum, do SD in that case.", &
676 usage="SAFE_DIIS ON", default_l_val=.true.)
677 CALL section_add_keyword(section, keyword)
678 CALL keyword_release(keyword)
679
680 CALL keyword_create(keyword, __location__, name="MAX_SCF_DIIS", &
681 description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
682 " SCF cycles after a switch to DIIS (see eps_diis).", &
683 usage="MAX_SCF_DIIS 20", &
684 default_i_val=0)
685 CALL section_add_keyword(section, keyword)
686 CALL keyword_release(keyword)
687
688 CALL keyword_create(keyword, __location__, name="N_HISTORY_VEC", &
689 variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
690 description="Number of history vectors to be used with DIIS or BROYDEN", &
691 usage="N_DIIS 4", &
692 default_i_val=7)
693 CALL section_add_keyword(section, keyword)
694 CALL keyword_release(keyword)
695
696 CALL keyword_create(keyword, __location__, name="BROYDEN_BETA", &
697 description="Underrelaxation for the broyden mixer", &
698 usage="BROYDEN_BETA 0.9", &
699 default_r_val=0.9_dp)
700 CALL section_add_keyword(section, keyword)
701 CALL keyword_release(keyword)
702
703 CALL keyword_create(keyword, __location__, name="BROYDEN_GAMMA", &
704 description="Backtracking parameter", &
705 usage="BROYDEN_GAMMA 0.5", &
706 default_r_val=0.5_dp)
707 CALL section_add_keyword(section, keyword)
708 CALL keyword_release(keyword)
709
710 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA", &
711 description="Curvature of energy functional.", &
712 usage="BROYDEN_SIGMA 0.25", &
713 default_r_val=0.25_dp)
714 CALL section_add_keyword(section, keyword)
715 CALL keyword_release(keyword)
716
717 CALL keyword_create(keyword, __location__, name="BROYDEN_ETA", &
718 description="Dampening of estimated energy curvature.", &
719 usage="BROYDEN_ETA 0.7", &
720 default_r_val=0.7_dp)
721 CALL section_add_keyword(section, keyword)
722 CALL keyword_release(keyword)
723
724 CALL keyword_create(keyword, __location__, name="BROYDEN_OMEGA", &
725 description="Growth limit of curvature.", &
726 usage="BROYDEN_OMEGA 1.1", &
727 default_r_val=1.1_dp)
728 CALL section_add_keyword(section, keyword)
729 CALL keyword_release(keyword)
730
731 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_DECREASE", &
732 description="Reduction of curvature on bad approximation.", &
733 usage="BROYDEN_SIGMA_DECREASE 0.7", &
734 default_r_val=0.7_dp)
735 CALL section_add_keyword(section, keyword)
736 CALL keyword_release(keyword)
737
738 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_MIN", &
739 description="Minimum adaptive curvature.", &
740 usage="BROYDEN_SIGMA_MIN 0.05", &
741 default_r_val=0.05_dp)
742 CALL section_add_keyword(section, keyword)
743 CALL keyword_release(keyword)
744
745 CALL keyword_create(keyword, __location__, name="BROYDEN_FORGET_HISTORY", &
746 description="Forget history on bad approximation", &
747 usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.false., &
748 lone_keyword_l_val=.true.)
749 CALL section_add_keyword(section, keyword)
750 CALL keyword_release(keyword)
751
752 CALL keyword_create(keyword, __location__, name="BROYDEN_ADAPTIVE_SIGMA", &
753 description="Enable adaptive curvature estimation", &
754 usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.true., &
755 lone_keyword_l_val=.true.)
756 CALL section_add_keyword(section, keyword)
757 CALL keyword_release(keyword)
758
759 CALL keyword_create(keyword, __location__, name="BROYDEN_ENABLE_FLIP", &
760 description="Ensure positive definite update", &
761 usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.true., &
762 lone_keyword_l_val=.true.)
763 CALL section_add_keyword(section, keyword)
764 CALL keyword_release(keyword)
765
766 CALL keyword_create(keyword, __location__, name="LINESEARCH", &
767 variants=["LINE_SEARCH"], &
768 description="1D line search algorithm to be used with the OT minimizer,"// &
769 " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
770 " LINESEARCH GOLD should always find an electronic minimum."// &
771 " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
772 " in which successive OT CG steps do not decrease the total energy.", &
773 usage="LINESEARCH GOLD", &
774 default_i_val=ls_2pnt, &
775 enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
776 enum_desc=s2a("extrapolates usually based on 3 points, "// &
777 "uses additional points on demand, very robust.", &
778 "always take steps of fixed length", &
779 "extrapolate based on 2 points", &
780 "extrapolate based on 3 points", &
781 "perform 1D golden section search of the minimum (very expensive)"), &
782 enum_i_vals=[ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold])
783 CALL section_add_keyword(section, keyword)
784 CALL keyword_release(keyword)
785
786 CALL keyword_create( &
787 keyword, __location__, name="STEPSIZE", &
788 description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
789 " or to improve the CG behavior in the first few steps."// &
790 " The optimal value depends on the quality of the preconditioner."// &
791 " A negative values leaves the choice to CP2K depending on the preconditioner.", &
792 usage="STEPSIZE 0.4", &
793 default_r_val=-1.0_dp)
794 CALL section_add_keyword(section, keyword)
795 CALL keyword_release(keyword)
796
797 CALL keyword_create(keyword, __location__, name="GOLD_TARGET", &
798 description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
799 usage="GOLD_TARGET 0.1", &
800 default_r_val=0.01_dp)
801 CALL section_add_keyword(section, keyword)
802 CALL keyword_release(keyword)
803
804 CALL keyword_create( &
805 keyword, __location__, name="PRECONDITIONER", &
806 description="Type of preconditioner to be used with all minimization schemes. "// &
807 "They differ in effectiveness, cost of construction, cost of application. "// &
808 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
809 usage="PRECONDITIONER FULL_ALL", &
810 default_i_val=ot_precond_full_kinetic, &
811 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
812 "NONE"), &
813 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
814 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
815 "This preconditioner is recommended for almost all systems, except very large systems where "// &
816 "make_preconditioner would dominate the total computational cost.", &
817 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
818 "but cheaper to construct, "// &
819 "might be somewhat less robust. Recommended for large systems.", &
820 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
821 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
822 "use for very large systems.", &
823 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
824 "skip preconditioning"), &
825 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
826 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none], &
827 citations=[vandevondele2003, weber2008, schiffmann2015])
828 CALL section_add_keyword(section, keyword)
829 CALL keyword_release(keyword)
830
831 CALL keyword_create(keyword, __location__, name="CHOLESKY", &
832 description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
833 "Options on the algorithm to be used.", &
834 usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
835 enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
836 enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
837 "Reduce is replaced by two restore", &
838 "Restore uses operator multiply by inverse of the triangular matrix", &
839 "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
840 enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
841 CALL section_add_keyword(section, keyword)
842 CALL keyword_release(keyword)
843
844 CALL keyword_create( &
845 keyword, __location__, name="PRECOND_SOLVER", &
846 description="How the preconditioner is applied to the residual.", &
847 usage="PRECOND_SOLVER DIRECT", &
848 default_i_val=ot_precond_solver_default, &
849 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
850 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
851 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
852 "Cholesky decomposition followed by explicit inversion "// &
853 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
854 "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
855 "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
856 enum_i_vals=[ot_precond_solver_default, &
857 ot_precond_solver_direct, &
858 ot_precond_solver_inv_chol, &
859 ot_precond_solver_update])
860 CALL section_add_keyword(section, keyword)
861 CALL keyword_release(keyword)
862
863 CALL keyword_create( &
864 keyword, __location__, name="ENERGY_GAP", &
865 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
866 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
867 "of the gap (can be a small number, e.g. 0.002)."// &
868 " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
869 " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
870 " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
871 usage="ENERGY_GAP 0.001", &
872 default_r_val=-1.0_dp)
873 CALL section_add_keyword(section, keyword)
874 CALL keyword_release(keyword)
875
876 CALL keyword_create( &
877 keyword, __location__, name="EPS_TAYLOR", &
878 variants=["EPSTAYLOR"], &
879 description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
880 usage="EPS_TAYLOR 1.0E-15", &
881 default_r_val=1.0e-16_dp)
882 CALL section_add_keyword(section, keyword)
883 CALL keyword_release(keyword)
884
885 CALL keyword_create( &
886 keyword, __location__, name="MAX_TAYLOR", &
887 description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
888 " a slightly higher order could sometimes result in a small speedup.", &
889 usage="MAX_TAYLOR 5", &
890 default_i_val=4)
891 CALL section_add_keyword(section, keyword)
892 CALL keyword_release(keyword)
893
894 CALL keyword_create(keyword, __location__, name="ROTATION", &
895 description="Introduce additional variables so that rotations of the occupied"// &
896 " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
897 " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
898 " or fractional occupations.", &
899 usage="ROTATION", 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="ENERGIES", &
905 description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
906 "(requires ROTATION and FD smearing to be active).", &
907 usage="ENERGIES", lone_keyword_l_val=.true., &
908 default_l_val=.false.)
909 CALL section_add_keyword(section, keyword)
910 CALL keyword_release(keyword)
911
912 CALL keyword_create(keyword, __location__, name="OCCUPATION_PRECONDITIONER", &
913 description="Preconditioner with the occupation numbers (FD smearing)", &
914 usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.true., &
915 default_l_val=.false.)
916 CALL section_add_keyword(section, keyword)
917 CALL keyword_release(keyword)
918
919 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY", &
920 description="Add a non-diagonal energy penalty (FD smearing)", &
921 usage="NONDIAG_ENERGY", lone_keyword_l_val=.true., &
922 default_l_val=.false.)
923 CALL section_add_keyword(section, keyword)
924 CALL keyword_release(keyword)
925
926 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY_STRENGTH", &
927 description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
928 usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
929 CALL section_add_keyword(section, keyword)
930 CALL keyword_release(keyword)
931
932 END SUBROUTINE create_ot_section
933
934! **************************************************************************************************
935!> \brief creates the diagonalization section
936!> \param section ...
937!> \par History
938!> 10.2008 created [JGH]
939! **************************************************************************************************
940 SUBROUTINE create_diagonalization_section(section)
941 TYPE(section_type), POINTER :: section
942
943 TYPE(keyword_type), POINTER :: keyword
944 TYPE(section_type), POINTER :: subsection
945
946 cpassert(.NOT. ASSOCIATED(section))
947 CALL section_create(section, __location__, name="DIAGONALIZATION", &
948 description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
949 n_keywords=0, n_subsections=1, repeats=.false.)
950
951 NULLIFY (keyword)
952
953 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
954 description="controls the activation of the diagonalization method", &
955 usage="&DIAGONALIZATION T", &
956 default_l_val=.false., &
957 lone_keyword_l_val=.true.)
958 CALL section_add_keyword(section, keyword)
959 CALL keyword_release(keyword)
960
961 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
962 description="Algorithm to be used for diagonalization", &
963 usage="ALGORITHM STANDARD", &
964 default_i_val=diag_standard, &
965 enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
966 enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
967 "Iterative diagonalization using OT method", &
968 "Block Krylov-space approach to self-consistent diagonalisation", &
969 "Preconditioned blocked Davidson", &
970 "Filter matrix diagonalization"), &
971 enum_i_vals=[diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
972 diag_filter_matrix])
973 CALL section_add_keyword(section, keyword)
974 CALL keyword_release(keyword)
975
976 CALL keyword_create(keyword, __location__, name="JACOBI_THRESHOLD", &
977 description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
978 usage="JACOBI_THRESHOLD 1.0E-6", &
979 default_r_val=1.0e-7_dp, &
980 citations=[stewart1982])
981 CALL section_add_keyword(section, keyword)
982 CALL keyword_release(keyword)
983
984 CALL keyword_create(keyword, __location__, name="EPS_JACOBI", &
985 description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
986 "method using Jacobi rotations is activated. This method is much faster than a "// &
987 "real diagonalization and it is even speeding up while achieving full convergence. "// &
988 "However, it needs a pre-converged wavefunction obtained by at least one real "// &
989 "diagonalization which is further optimized while keeping the original eigenvalue "// &
990 "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
991 "up calculations for large systems e.g. using a semi-empirical method.", &
992 usage="EPS_JACOBI 1.0E-5", &
993 default_r_val=0.0_dp, &
994 citations=[stewart1982])
995 CALL section_add_keyword(section, keyword)
996 CALL keyword_release(keyword)
997
998 CALL keyword_create(keyword, __location__, name="EPS_ADAPT", &
999 description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
1000 usage="EPS_ADAPT 0.01", &
1001 default_r_val=0._dp)
1002 CALL section_add_keyword(section, keyword)
1003 CALL keyword_release(keyword)
1004
1005 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1006 description="Maximum number of iterations in iterative diagonalization", &
1007 usage="MAX_ITER 20", &
1008 default_i_val=2)
1009 CALL section_add_keyword(section, keyword)
1010 CALL keyword_release(keyword)
1011
1012 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1013 description="Required accuracy in iterative diagonalization", &
1014 usage="EPS_ITER 1.e-8", &
1015 default_r_val=1.e-8_dp)
1016 CALL section_add_keyword(section, keyword)
1017 CALL keyword_release(keyword)
1018
1019 NULLIFY (subsection)
1020 CALL create_ot_section(subsection)
1021 CALL section_add_subsection(section, subsection)
1022 CALL section_release(subsection)
1023
1024 NULLIFY (subsection)
1025 CALL create_krylov_section(subsection)
1026 CALL section_add_subsection(section, subsection)
1027 CALL section_release(subsection)
1028
1029 NULLIFY (subsection)
1030 CALL create_diag_subspace_section(subsection)
1031 CALL section_add_subsection(section, subsection)
1032 CALL section_release(subsection)
1033
1034 NULLIFY (subsection)
1035 CALL create_davidson_section(subsection)
1036 CALL section_add_subsection(section, subsection)
1037 CALL section_release(subsection)
1038
1039 NULLIFY (subsection)
1040 CALL create_filtermatrix_section(subsection)
1041 CALL section_add_subsection(section, subsection)
1042 CALL section_release(subsection)
1043
1044 END SUBROUTINE create_diagonalization_section
1045
1046! **************************************************************************************************
1047!> \brief ...
1048!> \param section ...
1049! **************************************************************************************************
1050 SUBROUTINE create_davidson_section(section)
1051 TYPE(section_type), POINTER :: section
1052
1053 TYPE(keyword_type), POINTER :: keyword
1054
1055 cpassert(.NOT. ASSOCIATED(section))
1056 CALL section_create(section, __location__, name="DAVIDSON", &
1057 description=" ", &
1058 n_keywords=2, n_subsections=0, repeats=.false.)
1059
1060 NULLIFY (keyword)
1061
1062 CALL keyword_create( &
1063 keyword, __location__, name="PRECONDITIONER", &
1064 description="Type of preconditioner to be used with all minimization schemes. ", &
1065 usage="PRECONDITIONER FULL_ALL", &
1066 default_i_val=ot_precond_full_all, &
1067 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1068 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1069 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1070 "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1071 "skip preconditioning"), &
1072 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none], &
1073 citations=[vandevondele2003])
1074 CALL section_add_keyword(section, keyword)
1075 CALL keyword_release(keyword)
1076
1077 CALL keyword_create(keyword, __location__, name="PRECOND_SOLVER", &
1078 description="How the preconditioner is applied to the residual.", &
1079 usage="PRECOND_SOLVER DIRECT", &
1080 default_i_val=ot_precond_solver_default, &
1081 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1082 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1083 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1084 "Cholesky decomposition followed by explicit inversion "// &
1085 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1086 enum_i_vals=[ot_precond_solver_default, &
1087 ot_precond_solver_direct, &
1088 ot_precond_solver_inv_chol])
1089 CALL section_add_keyword(section, keyword)
1090 CALL keyword_release(keyword)
1091
1092 CALL keyword_create( &
1093 keyword, __location__, name="ENERGY_GAP", &
1094 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1095 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1096 "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1097 " will tame the preconditioner in case of poor initial guesses.", &
1098 usage="ENERGY_GAP 0.001", &
1099 default_r_val=0.2_dp)
1100 CALL section_add_keyword(section, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL keyword_create(keyword, __location__, name="NEW_PREC_EACH", &
1104 description="Number of SCF iterations after which a new Preconditioner is computed", &
1105 usage="NEW_PREC_EACH 10", default_i_val=20)
1106 CALL section_add_keyword(section, keyword)
1107 CALL keyword_release(keyword)
1108
1109 CALL keyword_create(keyword, __location__, name="FIRST_PREC", &
1110 description="First SCF iteration at which a Preconditioner is employed", &
1111 usage="FIRST_PREC 1", default_i_val=1)
1112 CALL section_add_keyword(section, keyword)
1113 CALL keyword_release(keyword)
1114
1115 CALL keyword_create(keyword, __location__, name="CONV_MOS_PERCENT", &
1116 description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1117 " before the SCF iteration is completed and a new Hamiltonian is computed", &
1118 usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1119 CALL section_add_keyword(section, keyword)
1120 CALL keyword_release(keyword)
1121
1122 CALL keyword_create(keyword, __location__, name="SPARSE_MOS", &
1123 description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1124 usage="SPARSE_MOS", default_l_val=.true., &
1125 lone_keyword_l_val=.true.)
1126 CALL section_add_keyword(section, keyword)
1127 CALL keyword_release(keyword)
1128
1129 END SUBROUTINE create_davidson_section
1130
1131! **************************************************************************************************
1132!> \brief ...
1133!> \param section ...
1134! **************************************************************************************************
1135 SUBROUTINE create_krylov_section(section)
1136 TYPE(section_type), POINTER :: section
1137
1138 TYPE(keyword_type), POINTER :: keyword
1139
1140 cpassert(.NOT. ASSOCIATED(section))
1141 CALL section_create(section, __location__, name="KRYLOV", &
1142 description=" ", &
1143 n_keywords=2, n_subsections=0, repeats=.false.)
1144
1145 NULLIFY (keyword)
1146
1147 CALL keyword_create(keyword, __location__, name="NKRYLOV", &
1148 description="Dimension of the Krylov space used for the Lanczos refinement", &
1149 usage="NKRYLOV 20", &
1150 default_i_val=4)
1151 CALL section_add_keyword(section, keyword)
1152 CALL keyword_release(keyword)
1153
1154 CALL keyword_create(keyword, __location__, name="NBLOCK", &
1155 description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1156 usage="NBLOCK 1", &
1157 default_i_val=32)
1158 CALL section_add_keyword(section, keyword)
1159 CALL keyword_release(keyword)
1160
1161 CALL keyword_create(keyword, __location__, name="EPS_KRYLOV", &
1162 description="Convergence criterion for the MOs", &
1163 usage="EPS_KRYLOV 0.00001", &
1164 default_r_val=0.0000001_dp)
1165 CALL section_add_keyword(section, keyword)
1166 CALL keyword_release(keyword)
1167
1168 CALL keyword_create(keyword, __location__, name="EPS_STD_DIAG", &
1169 description="Level of convergence to be reached before starting the Lanczos procedure."// &
1170 " Above this threshold a standard diagonalization method is used."// &
1171 " If negative Lanczos is started at the first iteration", &
1172 usage="EPS_STD_DIAG 0.001", &
1173 default_r_val=-1.0_dp)
1174 CALL section_add_keyword(section, keyword)
1175 CALL keyword_release(keyword)
1176
1177 CALL keyword_create(keyword, __location__, name="CHECK_MOS_CONV", &
1178 description="This requires to check the convergence of MOS also when standard "// &
1179 "diagonalization steps are performed, if the block krylov approach is active.", &
1180 usage="CHECK_MOS_CONV T", &
1181 default_l_val=.false., &
1182 lone_keyword_l_val=.true.)
1183 CALL section_add_keyword(section, keyword)
1184 CALL keyword_release(keyword)
1185
1186 END SUBROUTINE create_krylov_section
1187
1188! **************************************************************************************************
1189!> \brief ...
1190!> \param section ...
1191! **************************************************************************************************
1192 SUBROUTINE create_diag_subspace_section(section)
1193 TYPE(section_type), POINTER :: section
1194
1195 TYPE(keyword_type), POINTER :: keyword
1196 TYPE(section_type), POINTER :: subsection
1197
1198 cpassert(.NOT. ASSOCIATED(section))
1199 CALL section_create(section, __location__, name="DIAG_SUB_SCF", &
1200 description="Activation of self-consistenf subspace refinement by diagonalization "// &
1201 "of H by adjusting the occupation but keeping the MOS unchanged.", &
1202 n_keywords=2, n_subsections=1, repeats=.false.)
1203
1204 NULLIFY (keyword, subsection)
1205
1206 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1207 description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1208 usage="&DIAG_SUB_SCF T", &
1209 default_l_val=.false., &
1210 lone_keyword_l_val=.true.)
1211 CALL section_add_keyword(section, keyword)
1212 CALL keyword_release(keyword)
1213
1214 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1215 description="Maximum number of iterations for the SCF inner loop", &
1216 usage="MAX_ITER 20", &
1217 default_i_val=2)
1218 CALL section_add_keyword(section, keyword)
1219 CALL keyword_release(keyword)
1220
1221 CALL keyword_create(keyword, __location__, name="EPS_ENE", &
1222 description="Required energy accuracy for convergence of subspace diagonalization", &
1223 usage="EPS_ENE 1.e-8", &
1224 default_r_val=1.e-4_dp)
1225 CALL section_add_keyword(section, keyword)
1226 CALL keyword_release(keyword)
1227
1228 CALL keyword_create(keyword, __location__, name="EPS_ADAPT_SCF", &
1229 description="Required density matrix accuracy as compared to current SCF convergence", &
1230 usage="EPS_ADAPT_SCF 1.e-1", &
1231 default_r_val=1._dp)
1232 CALL section_add_keyword(section, keyword)
1233 CALL keyword_release(keyword)
1234
1235 CALL keyword_create( &
1236 keyword, __location__, name="EPS_SKIP_SUB_DIAG", &
1237 description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1238 " Above this threshold only the outer diagonalization method is used."// &
1239 " If negative the subspace rotation is started at the first iteration", &
1240 usage="EPS_SKIP_SUB_DIAG 0.001", &
1241 default_r_val=-1.0_dp)
1242 CALL section_add_keyword(section, keyword)
1243 CALL keyword_release(keyword)
1244
1245 CALL create_mixing_section(subsection)
1246 CALL section_add_subsection(section, subsection)
1247 CALL section_release(subsection)
1248 END SUBROUTINE create_diag_subspace_section
1249
1250! **************************************************************************************************
1251!> \brief Create CP2K input section for the smearing of occupation numbers
1252!> \param section ...
1253!> \date 27.08.2008
1254!> \author Matthias Krack (MK)
1255!> \version 1.0
1256! **************************************************************************************************
1257 SUBROUTINE create_smear_section(section)
1258
1259 TYPE(section_type), POINTER :: section
1260
1261 TYPE(keyword_type), POINTER :: keyword
1262
1263 cpassert(.NOT. ASSOCIATED(section))
1264
1265 CALL section_create(section, __location__, &
1266 name="SMEAR", &
1267 description="Controls smearing of MO occupation numbers for systems with small or zero gaps.", &
1268 n_keywords=6, &
1269 n_subsections=0, &
1270 repeats=.false.)
1271
1272 NULLIFY (keyword)
1273
1274 CALL keyword_create(keyword, __location__, &
1275 name="_SECTION_PARAMETERS_", &
1276 description="Controls the activation of smearing", &
1277 usage="&SMEAR ON", &
1278 default_l_val=.false., &
1279 lone_keyword_l_val=.true.)
1280 CALL section_add_keyword(section, keyword)
1281 CALL keyword_release(keyword)
1282
1283 CALL keyword_create(keyword, __location__, &
1284 name="METHOD", &
1285 description="Selects the smearing method to apply.", &
1286 usage="METHOD Fermi_Dirac", &
1287 default_i_val=smear_gaussian, &
1288 enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST", "GAUSSIAN", &
1289 "METHFESSEL_PAXTON", "MARZARI_VANDERBILT"), &
1290 enum_i_vals=[smear_fermi_dirac, smear_energy_window, smear_list, &
1291 smear_gaussian, smear_mp, smear_mv], &
1292 enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE. "// &
1293 "Use this method if the temperature equivalence is important for you, "// &
1294 "e.g. if you want to compute some properties based on the occupations. "// &
1295 "If you use this method without interest in electronic temperature, "// &
1296 "it's suggested to use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
1297 "to ELECTRONIC_TEMPERATURE = 0. Note the forces and stress are consistent "// &
1298 "with the free energy and not with the extrapolated energy.", &
1299 "Energy window defined by the keyword WINDOW_SIZE.", &
1300 "Use a fixed list of occupations.", &
1301 "Gaussian broadening with width SIGMA; should work well in most cases. "// &
1302 "With this method you have to use extrapolated results from finite "// &
1303 "SIGMA results to SIGMA = 0, but usually this value would not be quite "// &
1304 "accurate without systematically reducing SIGMA. Note the forces and stress "// &
1305 "are consistent with the free energy and not with the extrapolated energy.", &
1306 "First-order Methfessel-Paxton distribution with width SIGMA. Don't "// &
1307 "use it for semiconductors and insulators because the partial "// &
1308 "occupancies can be unphysical and thus lead to wrong results.", &
1309 "Marzari-Vanderbilt cold smearing with width SIGMA."))
1310 CALL section_add_keyword(section, keyword)
1311 CALL keyword_release(keyword)
1312
1313 CALL keyword_create(keyword, __location__, &
1314 name="LIST", &
1315 description="A list of fractional occupations to use. Must match the number of states "// &
1316 "and sum up to the correct number of electrons", &
1317 repeats=.false., &
1318 n_var=-1, &
1319 type_of_var=real_t, &
1320 usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1321 CALL section_add_keyword(section, keyword)
1322 CALL keyword_release(keyword)
1323
1324 CALL keyword_create(keyword, __location__, &
1325 name="ELECTRONIC_TEMPERATURE", &
1326 variants=s2a("ELEC_TEMP", "TELEC"), &
1327 description="Electronic temperature used for Fermi-Dirac smearing.", &
1328 repeats=.false., &
1329 n_var=1, &
1330 type_of_var=real_t, &
1331 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1332 unit_str="K", &
1333 usage="ELECTRONIC_TEMPERATURE [K] 300")
1334 CALL section_add_keyword(section, keyword)
1335 CALL keyword_release(keyword)
1336
1337 CALL keyword_create(keyword, __location__, &
1338 name="EPS_FERMI_DIRAC", &
1339 description="Accuracy checks on occupation numbers use this as a tolerance", &
1340 repeats=.false., &
1341 n_var=1, &
1342 type_of_var=real_t, &
1343 default_r_val=1.0e-10_dp, &
1344 usage="EPS_FERMI_DIRAC 1.0E-6")
1345 CALL section_add_keyword(section, keyword)
1346 CALL keyword_release(keyword)
1347
1348 CALL keyword_create(keyword, __location__, &
1349 name="SIGMA", &
1350 description="Smearing width sigma (in energy units) in the case of "// &
1351 "Gaussian, Methfessel-Paxton or Marzari-Vanderbilt smearing.", &
1352 repeats=.false., &
1353 n_var=1, &
1354 type_of_var=real_t, &
1355 default_r_val=0.002_dp, &
1356 unit_str="au_e", &
1357 usage="SIGMA [eV] 0.2")
1358 CALL section_add_keyword(section, keyword)
1359 CALL keyword_release(keyword)
1360
1361 CALL keyword_create(keyword, __location__, &
1362 name="WINDOW_SIZE", &
1363 description="Size of the energy window centred at the Fermi level", &
1364 repeats=.false., &
1365 n_var=1, &
1366 type_of_var=real_t, &
1367 default_r_val=0.0_dp, &
1368 unit_str="au_e", &
1369 usage="WINDOW_SIZE [eV] 0.3")
1370 CALL section_add_keyword(section, keyword)
1371 CALL keyword_release(keyword)
1372
1373 CALL keyword_create(keyword, __location__, name="FIXED_MAGNETIC_MOMENT", &
1374 description="Imposed difference between the numbers of electrons of spin up "// &
1375 "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1376 "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1377 "number of spin up and spin down electrons.", &
1378 repeats=.false., &
1379 n_var=1, &
1380 type_of_var=real_t, &
1381 default_r_val=-100.0_dp, &
1382 usage="FIXED_MAGNETIC_MOMENT 1.5")
1383 CALL section_add_keyword(section, keyword)
1384 CALL keyword_release(keyword)
1385
1386 END SUBROUTINE create_smear_section
1387
1388! **************************************************************************************************
1389!> \brief Creates the input section for defining CDFT constraints.
1390!> \param section the section to create
1391! **************************************************************************************************
1392 SUBROUTINE create_cdft_control_section(section)
1393 TYPE(section_type), POINTER :: section
1394
1395 TYPE(keyword_type), POINTER :: keyword
1396 TYPE(section_type), POINTER :: group_section, print_key, subsection
1397
1398 NULLIFY (keyword, subsection, group_section, print_key)
1399
1400 cpassert(.NOT. ASSOCIATED(section))
1401 CALL section_create(section, __location__, name="CDFT", &
1402 description="Parameters needed to set up a constrained DFT calculation."// &
1403 " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1404 " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1405 " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1406 " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1407 repeats=.false., citations=[holmberg2017, holmberg2018])
1408
1409 NULLIFY (subsection, keyword)
1410 CALL create_outer_scf_section(subsection)
1411 CALL section_add_subsection(section, subsection)
1412 CALL section_release(subsection)
1413
1414 CALL create_becke_constraint_section(subsection)
1415 CALL section_add_subsection(section, subsection)
1416 CALL section_release(subsection)
1417
1418 CALL create_hirshfeld_constraint_section(subsection)
1419 CALL section_add_subsection(section, subsection)
1420 CALL section_release(subsection)
1421
1422 CALL keyword_create(keyword, __location__, name="TYPE_OF_CONSTRAINT", &
1423 description="Specifies the type of constraint used.", &
1424 usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1425 enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1426 enum_i_vals=[outer_scf_none, outer_scf_hirshfeld_constraint, &
1427 outer_scf_becke_constraint], &
1428 enum_desc=s2a("No constraint (disables section).", &
1429 "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1430 "Requires corresponding section. Not as extensively tested.", &
1431 "Becke constraint. Requires corresponding section."), &
1432 citations=[becke1988b], &
1433 default_i_val=outer_scf_none)
1434 CALL section_add_keyword(section, keyword)
1435 CALL keyword_release(keyword)
1436
1437 CALL keyword_create(keyword, __location__, name="STRENGTH", &
1438 description="Constraint force constants (Lagrange multipliers). "// &
1439 "Give one value per constraint group.", &
1440 type_of_var=real_t, n_var=-1, &
1441 default_r_val=0.0_dp)
1442 CALL section_add_keyword(section, keyword)
1443 CALL keyword_release(keyword)
1444
1445 CALL keyword_create(keyword, __location__, name="TARGET", &
1446 description="Constraint target values. Give one value per constraint group. "// &
1447 "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1448 "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1449 "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1450 "Note that core charges are not subtracted from the target value.", &
1451 usage="TARGET {real}", repeats=.false., &
1452 type_of_var=real_t, n_var=-1, &
1453 default_r_val=0.0_dp)
1454 CALL section_add_keyword(section, keyword)
1455 CALL keyword_release(keyword)
1456
1457 CALL keyword_create(keyword, __location__, name="ATOMIC_CHARGES", &
1458 description="Calculate atomic CDFT charges with selected weight function"// &
1459 " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1460 " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1461 " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1462 " default pw_pool max cache, calculation of atomic CDFT charges"// &
1463 " will prompt harmless warnings during deallocation of atomic grids.", &
1464 usage="ATOMIC_CHARGES", &
1465 default_l_val=.false., lone_keyword_l_val=.true.)
1466 CALL section_add_keyword(section, keyword)
1467 CALL keyword_release(keyword)
1468
1469 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_FILE_NAME", variants=["FRAGMENT_A_FILE"], &
1470 description="Name of the reference total electron density cube file for fragment A."// &
1471 " May include a path. The reference electron density needs to be outputted"// &
1472 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1473 usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1474 default_lc_val="fragment_a.cube")
1475 CALL section_add_keyword(section, keyword)
1476 CALL keyword_release(keyword)
1477
1478 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_FILE_NAME", variants=["FRAGMENT_B_FILE"], &
1479 description="Name of the reference total electron density cube file for fragment B."// &
1480 " May include a path. The reference electron density needs to be outputted"// &
1481 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1482 usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1483 default_lc_val="fragment_b.cube")
1484 CALL section_add_keyword(section, keyword)
1485 CALL keyword_release(keyword)
1486
1487 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_SPIN_FILE", &
1488 variants=["FRAGMENT_A_SPIN_FILE_NAME"], &
1489 description="Name of the reference spin density cube file for fragment A."// &
1490 " May include a path. The reference spin density needs to be outputted"// &
1491 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1492 usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1493 default_lc_val="fragment_a_spin.cube")
1494 CALL section_add_keyword(section, keyword)
1495 CALL keyword_release(keyword)
1496
1497 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_SPIN_FILE", &
1498 variants=["FRAGMENT_B_SPIN_FILE_NAME"], &
1499 description="Name of the reference spin density cube file for fragment B."// &
1500 " May include a path. The reference spin density needs to be outputted"// &
1501 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1502 usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1503 default_lc_val="fragment_b_spin.cube")
1504 CALL section_add_keyword(section, keyword)
1505 CALL keyword_release(keyword)
1506
1507 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_A", &
1508 description="Logical which determines if the reference spin difference density "// &
1509 "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1510 "value, the fragment is constrained to have more alpha than beta electrons "// &
1511 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1512 "FLIP_FRAGMENT_B.", &
1513 usage="FLIP_FRAGMENT_A", &
1514 default_l_val=.false., lone_keyword_l_val=.true.)
1515 CALL section_add_keyword(section, keyword)
1516 CALL keyword_release(keyword)
1517
1518 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_B", &
1519 description="Logical which determines if the reference spin difference density "// &
1520 "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1521 "value, the fragment is constrained to have more alpha than beta electrons "// &
1522 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1523 "FLIP_FRAGMENT_A.", &
1524 usage="FLIP_FRAGMENT_B", &
1525 default_l_val=.false., lone_keyword_l_val=.true.)
1526 CALL section_add_keyword(section, keyword)
1527 CALL keyword_release(keyword)
1528
1529 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1530 description="Controls the printing of basic info about the method.", &
1531 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1532
1533 CALL section_create(subsection, __location__, name="WEIGHT_FUNCTION", &
1534 description="Controls the printing of cube files with "// &
1535 "the CDFT weight function(s). Intended for single-point testing. "// &
1536 "In multistep simulations, generated cube files are overwritten each step.", &
1537 n_keywords=1, n_subsections=0, repeats=.false.)
1538
1539 CALL keyword_create(keyword, __location__, name="STRIDE", &
1540 description="The stride (X,Y,Z) used to write the cube file "// &
1541 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1542 " 1 number valid for all components.", &
1543 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1544 CALL section_add_keyword(subsection, keyword)
1545 CALL keyword_release(keyword)
1546
1547 CALL section_add_subsection(print_key, subsection)
1548 CALL section_release(subsection)
1549
1550 CALL section_add_subsection(section, print_key)
1551 CALL section_release(print_key)
1552
1553 CALL section_create(group_section, __location__, name="ATOM_GROUP", &
1554 description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1555 "this section creates a new constraint.", &
1556 n_keywords=4, n_subsections=0, repeats=.true.)
1557
1558 CALL keyword_create(keyword, __location__, name="ATOMS", &
1559 description="Specifies the list of atoms that are included in the constraint group.", &
1560 usage="ATOMS {integer} {integer} .. {integer}", &
1561 n_var=-1, type_of_var=integer_t)
1562 CALL section_add_keyword(group_section, keyword)
1563 CALL keyword_release(keyword)
1564
1565 CALL keyword_create(keyword, __location__, name="COEFF", &
1566 description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1567 usage="COEFF 1.0 -1.0", repeats=.true., &
1568 type_of_var=real_t, n_var=-1)
1569 CALL section_add_keyword(group_section, keyword)
1570 CALL keyword_release(keyword)
1571
1572 CALL keyword_create(keyword, __location__, name="CONSTRAINT_TYPE ", &
1573 description="Determines what type of constraint to apply. ", &
1574 usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1575 enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1576 enum_i_vals=[cdft_charge_constraint, cdft_magnetization_constraint, &
1577 cdft_alpha_constraint, cdft_beta_constraint], &
1578 enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1579 "Magnetization density constraint (rho_alpha - rho_beta).", &
1580 "Alpha spin density constraint.", &
1581 "Beta spin density constraint."), &
1582 default_i_val=cdft_charge_constraint)
1583 CALL section_add_keyword(group_section, keyword)
1584 CALL keyword_release(keyword)
1585
1586 CALL keyword_create(keyword, __location__, name="FRAGMENT_CONSTRAINT", &
1587 description="Use a fragment based constraint. "// &
1588 "Takes as input the electron densities of two isolated fragments in the "// &
1589 "same geometry that they have in the full system. "// &
1590 "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1591 "For magnetization density constraints, additional files containing the spin difference "// &
1592 "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1593 "With this keyword active, the target value of the constraint is calculated from the "// &
1594 "the superposition of the isolated fragment densities. Supports only static calculations.", &
1595 usage="FRAGMENT_CONSTRAINT", &
1596 default_l_val=.false., lone_keyword_l_val=.true.)
1597 CALL section_add_keyword(group_section, keyword)
1598 CALL keyword_release(keyword)
1599
1600 CALL section_add_subsection(section, group_section)
1601 CALL section_release(group_section)
1602
1603 CALL section_create(group_section, __location__, name="DUMMY_ATOMS", &
1604 description="Define an extra group of atoms for which only atomic CDFT charges "// &
1605 "should be computed. The section cannot contain any constraint "// &
1606 "atoms that were included in section ATOM_GROUP.", &
1607 n_keywords=1, n_subsections=0, repeats=.true.)
1608
1609 CALL keyword_create(keyword, __location__, name="ATOMS", &
1610 description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1611 usage="ATOMS {integer} {integer} .. {integer}", &
1612 n_var=-1, type_of_var=integer_t)
1613 CALL section_add_keyword(group_section, keyword)
1614 CALL keyword_release(keyword)
1615
1616 CALL section_add_subsection(section, group_section)
1617 CALL section_release(group_section)
1618
1619 CALL keyword_create(keyword, __location__, name="REUSE_PRECOND", &
1620 description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1621 "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1622 "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1623 usage="REUSE_PRECOND yes", repeats=.false., n_var=1, &
1624 default_l_val=.false., lone_keyword_l_val=.true.)
1625 CALL section_add_keyword(section, keyword)
1626 CALL keyword_release(keyword)
1627
1628 CALL keyword_create(keyword, __location__, name="PRECOND_FREQ", &
1629 description="See REUSE_PRECOND.", &
1630 usage="PRECOND_FREQ {int}", default_i_val=0)
1631 CALL section_add_keyword(section, keyword)
1632 CALL keyword_release(keyword)
1633
1634 CALL keyword_create(keyword, __location__, name="MAX_REUSE", &
1635 description="Determines how many times a previously built preconditioner can be reused.", &
1636 usage="MAX_REUSE {int}", default_i_val=0)
1637 CALL section_add_keyword(section, keyword)
1638 CALL keyword_release(keyword)
1639
1640 CALL keyword_create(keyword, __location__, name="PURGE_HISTORY", &
1641 description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1642 " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1643 " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1644 " MD steps have passed since the last purge."// &
1645 " The counter is zeroed after each purge.", &
1646 usage="PURGE_HISTORY yes", repeats=.false., n_var=1, &
1647 default_l_val=.false., lone_keyword_l_val=.true.)
1648 CALL section_add_keyword(section, keyword)
1649 CALL keyword_release(keyword)
1650
1651 CALL keyword_create(keyword, __location__, name="PURGE_FREQ", &
1652 description="See PURGE_HISTORY.", &
1653 usage="PURGE_FREQ {int} ", default_i_val=1)
1654 CALL section_add_keyword(section, keyword)
1655 CALL keyword_release(keyword)
1656
1657 CALL keyword_create(keyword, __location__, name="PURGE_OFFSET", &
1658 description="See PURGE_HISTORY.", &
1659 usage="PURGE_OFFSET {int} ", default_i_val=1)
1660 CALL section_add_keyword(section, keyword)
1661 CALL keyword_release(keyword)
1662
1663 CALL keyword_create(keyword, __location__, name="COUNTER", &
1664 description="A counter to track the total number of energy evaluations. Needed by"// &
1665 " some optimizers to print information. Useful mainly for restarts.", &
1666 usage="COUNTER {int} ", default_i_val=0)
1667 CALL section_add_keyword(section, keyword)
1668 CALL keyword_release(keyword)
1669
1670 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1671 description="Precompute gradients due to constraint during"// &
1672 " initial formation of constraint and store them in memory. Does"// &
1673 " nothing if forces are not calculated.", &
1674 usage="IN_MEMORY", &
1675 default_l_val=.false., lone_keyword_l_val=.true.)
1676 CALL section_add_keyword(section, keyword)
1677 CALL keyword_release(keyword)
1678
1679 END SUBROUTINE create_cdft_control_section
1680
1681! **************************************************************************************************
1682!> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1683!> \param section the section to create
1684! **************************************************************************************************
1685 SUBROUTINE create_hirshfeld_constraint_section(section)
1686 TYPE(section_type), POINTER :: section
1687
1688 TYPE(keyword_type), POINTER :: keyword
1689
1690 NULLIFY (keyword)
1691
1692 cpassert(.NOT. ASSOCIATED(section))
1693 CALL section_create(section, __location__, name="HIRSHFELD_CONSTRAINT", &
1694 description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1695 n_keywords=11, n_subsections=0, repeats=.false.)
1696
1697 CALL keyword_create(keyword, __location__, name="SHAPE_FUNCTION", &
1698 description="Type of shape function used for Hirshfeld partitioning.", &
1699 usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.false., n_var=1, &
1700 default_i_val=shape_function_gaussian, &
1701 enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1702 enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1703 "Atomic density expanded in terms of multiple Gaussians."), &
1704 enum_i_vals=[shape_function_gaussian, shape_function_density])
1705 CALL section_add_keyword(section, keyword)
1706 CALL keyword_release(keyword)
1707
1708 CALL keyword_create(keyword, __location__, name="GAUSSIAN_SHAPE", &
1709 description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1710 usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1711 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1712 enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1713 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1714 " 1.0_dp radius for elements with a radius larger than this value.", &
1715 "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1716 "Use van der Waals radii to construct Gaussians.", &
1717 "Use covalent radii to construct Gaussians.", &
1718 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1719 default_i_val=radius_default)
1720 CALL section_add_keyword(section, keyword)
1721 CALL keyword_release(keyword)
1722
1723 CALL keyword_create(keyword, __location__, name="GAUSSIAN_RADIUS", &
1724 description="Radius parameter controlling the creation of Gaussians.", &
1725 usage="GAUSSIAN_RADIUS <REAL>", &
1726 unit_str="angstrom", &
1727 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1728 type_of_var=real_t, n_var=1)
1729 CALL section_add_keyword(section, keyword)
1730 CALL keyword_release(keyword)
1731
1732 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1733 description="Defines custom radii to setup the spherical Gaussians. "// &
1734 "Give one value per element in the same order as they "// &
1735 "appear in the input coordinates.", &
1736 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1737 unit_str="angstrom", &
1738 type_of_var=real_t, n_var=-1)
1739 CALL section_add_keyword(section, keyword)
1740 CALL keyword_release(keyword)
1741
1742 CALL keyword_create(keyword, __location__, name="USE_BOHR", &
1743 description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1744 "Gaussian than without unit conversion.", &
1745 usage="USE_BOHR .TRUE.", &
1746 default_l_val=.false., lone_keyword_l_val=.true.)
1747 CALL section_add_keyword(section, keyword)
1748 CALL keyword_release(keyword)
1749
1750 CALL keyword_create(keyword, __location__, name="PRINT_DENSITY", &
1751 description="Logical to control printing of Hirshfeld densities to .cube file.", &
1752 usage="PRINT_DENSITY TRUE", &
1753 default_l_val=.false., lone_keyword_l_val=.true.)
1754 CALL section_add_keyword(section, keyword)
1755 CALL keyword_release(keyword)
1756
1757 CALL keyword_create(keyword, __location__, name="ATOMS_MEMORY", &
1758 description="Number of atomic gradients to store in memory.", &
1759 usage="ATOMS_MEMORY", &
1760 n_var=1, type_of_var=integer_t, &
1761 default_i_val=80)
1762 CALL section_add_keyword(section, keyword)
1763 CALL keyword_release(keyword)
1764
1765 CALL keyword_create(keyword, __location__, name="USE_ATOMIC_CUTOFF", &
1766 description="Logical to control use of ATOMIC_CUTOFF.", &
1767 usage="USE_ATOMIC_CUTOFF TRUE", &
1768 default_l_val=.true., lone_keyword_l_val=.true.)
1769 CALL section_add_keyword(section, keyword)
1770 CALL keyword_release(keyword)
1771
1772 CALL keyword_create(keyword, __location__, name="EPS_CUTOFF", &
1773 description="Numerical cutoff for calculation of weight function.", &
1774 usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1775 CALL section_add_keyword(section, keyword)
1776 CALL keyword_release(keyword)
1777
1778 CALL keyword_create(keyword, __location__, name="ATOMIC_CUTOFF", &
1779 description="Numerical cutoff for calculation of Hirshfeld densities.", &
1780 usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1781 CALL section_add_keyword(section, keyword)
1782 CALL keyword_release(keyword)
1783
1784 END SUBROUTINE create_hirshfeld_constraint_section
1785
1786! **************************************************************************************************
1787!> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1788!> \param section the section to create
1789! **************************************************************************************************
1790 SUBROUTINE create_becke_constraint_section(section)
1791 TYPE(section_type), POINTER :: section
1792
1793 TYPE(keyword_type), POINTER :: keyword
1794
1795 NULLIFY (keyword)
1796 cpassert(.NOT. ASSOCIATED(section))
1797 CALL section_create(section, __location__, name="BECKE_CONSTRAINT", &
1798 description="Define settings influencing the construction of the Becke weight function.", &
1799 n_keywords=13, repeats=.false., citations=[becke1988b])
1800
1801 CALL keyword_create(keyword, __location__, name="ADJUST_SIZE", &
1802 description="Adjust Becke cell boundaries with atomic"// &
1803 " radii to generate a heteronuclear cutoff profile. These"// &
1804 " radii are defined with the keyword ATOMIC_RADII.", &
1805 usage="ADJUST_SIZE", &
1806 default_l_val=.false., lone_keyword_l_val=.true.)
1807 CALL section_add_keyword(section, keyword)
1808 CALL keyword_release(keyword)
1809
1810 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1811 description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1812 " Give one value per element in the same order as they"// &
1813 " appear in the input coordinates.", &
1814 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1815 unit_str="angstrom", &
1816 type_of_var=real_t, n_var=-1)
1817 CALL section_add_keyword(section, keyword)
1818 CALL keyword_release(keyword)
1819
1820 CALL keyword_create(keyword, __location__, name="SHOULD_SKIP", &
1821 description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1822 "move directly to next grid point, thus saving computational resources.", &
1823 usage="SHOULD_SKIP", &
1824 default_l_val=.false., lone_keyword_l_val=.true.)
1825 CALL section_add_keyword(section, keyword)
1826 CALL keyword_release(keyword)
1827
1828 CALL keyword_create(keyword, __location__, name="CAVITY_CONFINE", &
1829 description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1830 "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1831 usage="CAVITY_CONFINE", &
1832 default_l_val=.false., lone_keyword_l_val=.true.)
1833 CALL section_add_keyword(section, keyword)
1834 CALL keyword_release(keyword)
1835
1836 CALL keyword_create(keyword, __location__, name="CAVITY_SHAPE", &
1837 description="Specifies the type of Gaussian cavity used.", &
1838 usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1839 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1840 enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1841 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1842 " 1.0_dp radius for elements with a radius larger than this value.", &
1843 "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1844 "Use van der Waals radii to construct Gaussians.", &
1845 "Use covalent radii to construct Gaussians.", &
1846 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1847 default_i_val=radius_default)
1848 CALL section_add_keyword(section, keyword)
1849 CALL keyword_release(keyword)
1850
1851 CALL keyword_create(keyword, __location__, name="CAVITY_USE_BOHR", &
1852 description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1853 " confinement cavity than without unit conversion.", &
1854 usage="CAVITY_USE_BOHR TRUE", &
1855 default_l_val=.false., lone_keyword_l_val=.true.)
1856 CALL section_add_keyword(section, keyword)
1857 CALL keyword_release(keyword)
1858
1859 CALL keyword_create(keyword, __location__, name="CAVITY_PRINT", &
1860 description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1861 " are hardcoded.", &
1862 usage="CAVITY_PRINT", &
1863 default_l_val=.false., lone_keyword_l_val=.true.)
1864 CALL section_add_keyword(section, keyword)
1865 CALL keyword_release(keyword)
1866
1867 CALL keyword_create(keyword, __location__, name="CAVITY_RADIUS", &
1868 description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1869 usage="CAVITY_RADIUS <REAL>", &
1870 unit_str="angstrom", &
1871 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1872 type_of_var=real_t, n_var=1)
1873 CALL section_add_keyword(section, keyword)
1874 CALL keyword_release(keyword)
1875
1876 CALL keyword_create(keyword, __location__, name="EPS_CAVITY", &
1877 description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1878 " density falls below the threshold are ignored.", &
1879 usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1880 CALL section_add_keyword(section, keyword)
1881 CALL keyword_release(keyword)
1882
1883 CALL keyword_create(keyword, __location__, name="CUTOFF_TYPE", &
1884 description="Specifies the type of cutoff used when building the Becke weight function.", &
1885 usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1886 enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1887 enum_i_vals=[becke_cutoff_global, becke_cutoff_element], &
1888 enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1889 "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1890 default_i_val=becke_cutoff_global)
1891 CALL section_add_keyword(section, keyword)
1892 CALL keyword_release(keyword)
1893
1894 CALL keyword_create(keyword, __location__, name="GLOBAL_CUTOFF", &
1895 description="Parameter used to select which atoms contribute to the"// &
1896 " weight function at each real space grid point.", &
1897 usage="GLOBAL_CUTOFF <REAL>", &
1898 unit_str="angstrom", &
1899 default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1900 type_of_var=real_t, n_var=1)
1901 CALL section_add_keyword(section, keyword)
1902 CALL keyword_release(keyword)
1903
1904 CALL keyword_create(keyword, __location__, name="ELEMENT_CUTOFF", &
1905 description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1906 " weight function at each real space grid point. Give one value per element in the same"// &
1907 " order as they appear in the coordinates.", &
1908 usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.false., &
1909 unit_str="angstrom", &
1910 type_of_var=real_t, n_var=-1)
1911 CALL section_add_keyword(section, keyword)
1912 CALL keyword_release(keyword)
1913
1914 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1915 description="Precompute gradients due to Becke constraint during"// &
1916 " initial formation of constraint and store them in memory. Useful"// &
1917 " in combination with confinement, memory intensive otherwise. Does"// &
1918 " nothing if forces are not calculated.", &
1919 usage="IN_MEMORY", &
1920 default_l_val=.false., lone_keyword_l_val=.true.)
1921 CALL section_add_keyword(section, keyword)
1922 CALL keyword_release(keyword)
1923
1924 END SUBROUTINE create_becke_constraint_section
1925
1926! **************************************************************************************************
1927!> \brief creates the input section for parameters related to CDFT specific optimizers
1928!> \param section the section to be created
1929!> \par History
1930!> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1931!> \author Nico Holmberg
1932! **************************************************************************************************
1933 SUBROUTINE create_cdft_opt_section(section)
1934 TYPE(section_type), POINTER :: section
1935
1936 TYPE(keyword_type), POINTER :: keyword
1937
1938 cpassert(.NOT. ASSOCIATED(section))
1939 CALL section_create(section, __location__, name="CDFT_OPT", &
1940 description="Parameters controlling optimization methods that are compatible "// &
1941 "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1942 "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1943 "section.", &
1944 n_keywords=10, n_subsections=0, repeats=.false.)
1945
1946 NULLIFY (keyword)
1947
1948 CALL keyword_create(keyword, __location__, name="BROYDEN_TYPE", &
1949 description="Specifies the Broyden optimizer variant to use.", &
1950 usage="BROYDEN_TYPE BT1", &
1951 default_i_val=broyden_type_1, &
1952 enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1953 "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1954 enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1955 " is built from MD history if available. Otherwise switches to SD for one"// &
1956 " SCF iteration until a Jacobian can be built from the SCF history.", &
1957 "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1958 "Requires a CDFT SCF procedure to be active.", &
1959 "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1960 "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1961 "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1962 "(see optimizer NEWTON_LS).", &
1963 "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1964 "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1965 "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1966 enum_i_vals=[broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1967 broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1968 broyden_type_2_ls, broyden_type_2_explicit_ls])
1969 CALL section_add_keyword(section, keyword)
1970 CALL keyword_release(keyword)
1971
1972 CALL keyword_create(keyword, __location__, name="JACOBIAN_TYPE", &
1973 description="Finite difference method used to calculate the inverse Jacobian "// &
1974 "needed by some optimizers. Compatible only with CDFT constraints.", &
1975 usage="JACOBIAN_TYPE FD1", &
1976 default_i_val=jacobian_fd1, &
1977 enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1978 enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1979 "First order backward difference (one extra energy evaluation per constraint).", &
1980 "Second order forward difference (two extra energy evaluations per constraint).", &
1981 "Second order backward difference (two extra energy evaluations per constraint).", &
1982 "First order central difference (two extra energy evaluations per constraint)."), &
1983 enum_i_vals=[jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1984 jacobian_fd2_backward, jacobian_fd1_central])
1985 CALL section_add_keyword(section, keyword)
1986 CALL keyword_release(keyword)
1987
1988 CALL keyword_create(keyword, __location__, name="JACOBIAN_STEP", &
1989 description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1990 "Expects one value for all constraints, or one value per constraint.", &
1991 usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0e-3_dp)
1992 CALL section_add_keyword(section, keyword)
1993 CALL keyword_release(keyword)
1994
1995 CALL keyword_create(keyword, __location__, name="JACOBIAN_FREQ", &
1996 description="Defines parameters that control how often the explicit Jacobian is built,"// &
1997 " which is needed by some optimizers. Expects two values. The first value"// &
1998 " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
1999 " whereas the latter how many MD steps. The values can be zero (meaning never"// &
2000 " rebuild) or positive. Both values cannot be zero.", &
2001 usage="JACOBIAN_FREQ 1 1", n_var=2, &
2002 default_i_vals=[1, 1], type_of_var=integer_t)
2003 CALL section_add_keyword(section, keyword)
2004 CALL keyword_release(keyword)
2005
2006 CALL keyword_create(keyword, __location__, name="JACOBIAN_RESTART", &
2007 description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
2008 usage="JACOBIAN_RESTART TRUE", &
2009 default_l_val=.false., lone_keyword_l_val=.true.)
2010 CALL section_add_keyword(section, keyword)
2011 CALL keyword_release(keyword)
2012
2013 CALL keyword_create(keyword, __location__, name="JACOBIAN_VECTOR", &
2014 description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
2015 "Expects n^2 values where n is the total number of constraints. "// &
2016 "The matrix should be given in row major order.", &
2017 usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
2018 CALL section_add_keyword(section, keyword)
2019 CALL keyword_release(keyword)
2020
2021 CALL keyword_create(keyword, __location__, name="MAX_LS", &
2022 description="The maximum number of backtracking line search steps to perform.", &
2023 usage="MAX_LS 5", default_i_val=5)
2024 CALL section_add_keyword(section, keyword)
2025 CALL keyword_release(keyword)
2026
2027 CALL keyword_create(keyword, __location__, name="FACTOR_LS", &
2028 description="Control parameter for backtracking line search. The step size is reduced by "// &
2029 "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
2030 usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
2031 CALL section_add_keyword(section, keyword)
2032 CALL keyword_release(keyword)
2033
2034 CALL keyword_create(keyword, __location__, name="CONTINUE_LS", &
2035 description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2036 "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2037 "line search procedure on the first step that the gradient decreases.", &
2038 usage="CONTINUE_LS TRUE", &
2039 default_l_val=.false., lone_keyword_l_val=.true.)
2040 CALL section_add_keyword(section, keyword)
2041 CALL keyword_release(keyword)
2042
2043 END SUBROUTINE create_cdft_opt_section
2044
2045! **************************************************************************************************
2046!> \brief Create CP2K input section for the grand canonical SCF
2047!> \param section ...
2048!> \date
2049!> \author Ziwei Chai
2050!> \version 1.0
2051! **************************************************************************************************
2052 SUBROUTINE create_gce_section(section)
2053
2054 TYPE(section_type), POINTER :: section
2055
2056 TYPE(keyword_type), POINTER :: keyword
2057
2058 cpassert(.NOT. ASSOCIATED(section))
2059
2060 CALL section_create(section, __location__, &
2061 name="GCE", &
2062 description="Enables grand canonical SCF calculations for "// &
2063 "slab models with a target work function specified by the "// &
2064 "user. The current implementation is intended for three "// &
2065 "dimensional periodic calculations and should be used "// &
2066 "together with the planar counter charge model. The planar "// &
2067 "counter charge screens the net charge of the DFT slab, so "// &
2068 "that the work function can be obtained from the planar "// &
2069 "averaged Hartree potential in the implicit solvent region "// &
2070 "or vacuum region. During the SCF iterations, the work "// &
2071 "function is mixed toward the target value. "// &
2072 "The reported GCE charges during SCF iterations are the "// &
2073 "current net charge of the DFT system excluding the planar "// &
2074 "counter charge. A positive value means electron deficiency. "// &
2075 "The input CHARGE value in the DFT section defines the "// &
2076 "reference charge state. The quantity N_e^(abs,alpha) is "// &
2077 "evaluated as the input CHARGE value minus the reported GCE "// &
2078 "charge. The reported GCE free energy is the sum of the DFT "// &
2079 "total energy and the product of the target work function "// &
2080 "and N_e^(abs,alpha).", &
2081 citations=[chai2024a], &
2082 n_keywords=3, &
2083 n_subsections=0, &
2084 repeats=.false.)
2085
2086 NULLIFY (keyword)
2087
2088 CALL keyword_create(keyword, __location__, &
2089 name="_SECTION_PARAMETERS_", &
2090 description="Controls the activation of grand canonical SCF", &
2091 usage="&GCE ON", &
2092 default_l_val=.false., &
2093 lone_keyword_l_val=.true.)
2094 CALL section_add_keyword(section, keyword)
2095 CALL keyword_release(keyword)
2096
2097 CALL keyword_create(keyword, __location__, &
2098 name="TARGET_WORKFUNCTION", &
2099 description="The user input target work function of the symmetric slab model", &
2100 repeats=.false., &
2101 n_var=1, &
2102 type_of_var=real_t, &
2103 default_r_val=0.16_dp, &
2104 unit_str="au_e", &
2105 usage="TARGET_WORKFUNCTION [eV] 0.16")
2106 CALL section_add_keyword(section, keyword)
2107 CALL keyword_release(keyword)
2108
2109 CALL keyword_create(keyword, __location__, &
2110 name="MIXING_COEF", &
2111 description="The proportion of the target work function mixed with the "// &
2112 "work function of the previous SCF iteration", &
2113 repeats=.false., &
2114 n_var=1, &
2115 type_of_var=real_t, &
2116 default_r_val=0.3_dp, &
2117 usage="MIXING_COEF 0.3")
2118 CALL section_add_keyword(section, keyword)
2119 CALL keyword_release(keyword)
2120
2121 END SUBROUTINE create_gce_section
2122
2123END 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
bibliography::chai2024a
integer, save, public chai2024a
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:1222
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::jacobian_fd1_central
integer, parameter, public jacobian_fd1_central
Definition input_constants.F:780
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:928
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:208
input_constants::mopac_guess
integer, parameter, public mopac_guess
Definition input_constants.F:208
input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:526
input_constants::radius_vdw
integer, parameter, public radius_vdw
Definition input_constants.F:659
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:760
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:202
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:525
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:799
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:770
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:799
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:760
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:760
input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:928
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:526
input_constants::diag_block_krylov
integer, parameter, public diag_block_krylov
Definition input_constants.F:540
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:791
input_constants::outer_scf_cdft_constraint
integer, parameter, public outer_scf_cdft_constraint
Definition input_constants.F:751
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:770
input_constants::no_guess
integer, parameter, public no_guess
Definition input_constants.F:208
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:770
input_constants::jacobian_fd2
integer, parameter, public jacobian_fd2
Definition input_constants.F:780
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:770
input_constants::radius_default
integer, parameter, public radius_default
Definition input_constants.F:659
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:760
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:208
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:770
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:524
input_constants::outer_scf_basis_center_opt
integer, parameter, public outer_scf_basis_center_opt
Definition input_constants.F:751
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:202
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:770
input_constants::outer_scf_s2_constraint
integer, parameter, public outer_scf_s2_constraint
Definition input_constants.F:751
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:524
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:525
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:208
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:202
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:799
input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:928
input_constants::jacobian_fd1
integer, parameter, public jacobian_fd1
Definition input_constants.F:780
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:770
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:523
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:528
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:202
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:810
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:202
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:523
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:540
input_constants::outer_scf_ddapc_constraint
integer, parameter, public outer_scf_ddapc_constraint
Definition input_constants.F:751
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:535
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:751
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:659
input_constants::random_guess
integer, parameter, public random_guess
Definition input_constants.F:208
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:528
input_constants::smear_gaussian
integer, parameter, public smear_gaussian
Definition input_constants.F:928
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:535
input_constants::shape_function_density
integer, parameter, public shape_function_density
Definition input_constants.F:655
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:751
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:659
input_constants::jacobian_fd1_backward
integer, parameter, public jacobian_fd1_backward
Definition input_constants.F:780
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:528
input_constants::jacobian_fd2_backward
integer, parameter, public jacobian_fd2_backward
Definition input_constants.F:780
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:526
input_constants::smear_mv
integer, parameter, public smear_mv
Definition input_constants.F:928
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:526
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:528
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:525
input_constants::diag_filter_matrix
integer, parameter, public diag_filter_matrix
Definition input_constants.F:540
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:526
input_constants::sparse_guess
integer, parameter, public sparse_guess
Definition input_constants.F:208
input_constants::diag_block_davidson
integer, parameter, public diag_block_davidson
Definition input_constants.F:540
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:655
input_constants::radius_single
integer, parameter, public radius_single
Definition input_constants.F:659
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:760
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:160
input_constants::outer_scf_optimizer_none
integer, parameter, public outer_scf_optimizer_none
Definition input_constants.F:760
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:760
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:810
input_constants::outer_scf_none
integer, parameter, public outer_scf_none
Definition input_constants.F:751
input_constants::diag_standard
integer, parameter, public diag_standard
Definition input_constants.F:540
input_constants::smear_mp
integer, parameter, public smear_mp
Definition input_constants.F:928
input_constants::becke_cutoff_global
integer, parameter, public becke_cutoff_global
Definition input_constants.F:791
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:799
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:770
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:208
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:528
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:523
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:535
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:760
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:523
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:160
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:528
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:535
input_constants::eht_guess
integer, parameter, public eht_guess
Definition input_constants.F:208
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:81
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:1393
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:448
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:156
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:514
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:570
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:486
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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102