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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: becke1988b,&
17 holmberg2017,&
18 holmberg2018,&
19 schiffmann2015,&
20 stewart1982,&
21 vandevondele2003,&
22 vandevondele2005a,&
23 weber2008
24 USE cp_output_handling, ONLY: add_last_numeric,&
25 cp_print_key_section_create,&
26 high_print_level,&
27 low_print_level
28 USE cp_units, ONLY: cp_unit_to_cp2k
29 USE input_constants, ONLY: &
30 atomic_guess, becke_cutoff_element, becke_cutoff_global, broyden_type_1, &
31 broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
32 broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
33 cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
34 cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
35 cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
36 diag_filter_matrix, diag_ot, diag_standard, eht_guess, gaussian, general_roks, &
37 high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, &
38 jacobian_fd2, jacobian_fd2_backward, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, &
39 mopac_guess, no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, &
40 ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, &
41 ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
42 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
43 ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
44 ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
45 outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
46 outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
47 outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
48 outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
49 outer_scf_s2_constraint, radius_covalent, radius_default, radius_single, radius_user, &
50 radius_vdw, random_guess, restart_guess, shape_function_density, shape_function_gaussian, &
51 smear_energy_window, smear_fermi_dirac, smear_gaussian, smear_list, smear_mp, smear_mv, &
52 sparse_guess
53 USE input_keyword_types, ONLY: keyword_create,&
54 keyword_release,&
55 keyword_type
56 USE input_section_types, ONLY: section_add_keyword,&
57 section_add_subsection,&
58 section_create,&
59 section_release,&
60 section_type
61 USE input_val_types, ONLY: integer_t,&
62 real_t
63 USE kinds, ONLY: dp
64 USE qs_density_mixing_types, ONLY: create_mixing_section
65 USE qs_fb_input, ONLY: create_filtermatrix_section
66 USE qs_mom_types, ONLY: create_mom_section
67 USE string_utilities, ONLY: newline,&
68 s2a
69#include "./base/base_uses.f90"
70
71 IMPLICIT NONE
72 PRIVATE
73
74 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_scf'
75
76 PUBLIC :: create_scf_section, create_cdft_control_section
77
78CONTAINS
79
80! **************************************************************************************************
81!> \brief creates the structure of the section with the DFT SCF parameters
82!> \param section will contain the SCF section
83!> \author fawzi
84! **************************************************************************************************
85 SUBROUTINE create_scf_section(section)
86 TYPE(section_type), POINTER :: section
87
88 TYPE(keyword_type), POINTER :: keyword
89 TYPE(section_type), POINTER :: print_key, subsection
90
91 NULLIFY (print_key)
92
93 cpassert(.NOT. ASSOCIATED(section))
94 CALL section_create(section, __location__, name="scf", &
95 description="Parameters needed to perform an SCF run.", &
96 n_keywords=18, n_subsections=7, repeats=.false.)
97
98 NULLIFY (subsection)
99
100 CALL create_ot_section(subsection)
101 CALL section_add_subsection(section, subsection)
102 CALL section_release(subsection)
103
104 CALL create_diagonalization_section(subsection)
105 CALL section_add_subsection(section, subsection)
106 CALL section_release(subsection)
107
108 CALL create_outer_scf_section(subsection)
109 CALL section_add_subsection(section, subsection)
110 CALL section_release(subsection)
111
112 CALL create_smear_section(subsection)
113 CALL section_add_subsection(section, subsection)
114 CALL section_release(subsection)
115
116 CALL create_mixing_section(subsection)
117 CALL section_add_subsection(section, subsection)
118 CALL section_release(subsection)
119
120 CALL create_mom_section(subsection)
121 CALL section_add_subsection(section, subsection)
122 CALL section_release(subsection)
123
124 CALL create_gce_section(subsection)
125 CALL section_add_subsection(section, subsection)
126 CALL section_release(subsection)
127
128 NULLIFY (keyword)
129
130 CALL keyword_create(keyword, __location__, name="MAX_ITER_LUMO", &
131 variants=["MAX_ITER_LUMOS"], &
132 description="Maximum number of iterations for the calculation of the LUMO energies "// &
133 "with the OT eigensolver.", &
134 usage="MAX_ITER_LUMO 100", default_i_val=299)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL keyword_create(keyword, __location__, name="EPS_LUMO", &
139 variants=["EPS_LUMOS"], &
140 description="Target accuracy for the calculation of the LUMO energies with the OT eigensolver.", &
141 usage="EPS_LUMO 1.0E-6", default_r_val=1.0e-5_dp)
142 CALL section_add_keyword(section, keyword)
143 CALL keyword_release(keyword)
144
145 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
146 description="Maximum number of inner SCF iterations for one electronic optimization.", &
147 usage="MAX_SCF 200", default_i_val=50)
148 CALL section_add_keyword(section, keyword)
149 CALL keyword_release(keyword)
150
151 CALL keyword_create(keyword, __location__, name="MAX_SCF_HISTORY", variants=["MAX_SCF_HIST"], &
152 description="Maximum number of SCF iterations after the history pipeline is filled", &
153 usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
154 CALL section_add_keyword(section, keyword)
155 CALL keyword_release(keyword)
156
157 CALL keyword_create(keyword, __location__, name="MAX_DIIS", &
158 variants=["MAX_DIIS_BUFFER_SIZE"], &
159 description="Maximum number of DIIS vectors to be used", &
160 usage="MAX_DIIS 3", default_i_val=4)
161 CALL section_add_keyword(section, keyword)
162 CALL keyword_release(keyword)
163
164 CALL keyword_create(keyword, __location__, name="LEVEL_SHIFT", &
165 variants=["LSHIFT"], &
166 description="Use level shifting to improve convergence", &
167 unit_str="au_e", &
168 usage="LEVEL_SHIFT 0.1", &
169 default_r_val=0.0_dp)
170 CALL section_add_keyword(section, keyword)
171 CALL keyword_release(keyword)
172
173 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
174 description="Target convergence threshold for the inner SCF cycle.", &
175 usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178
179 CALL keyword_create(keyword, __location__, name="EPS_SCF_HISTORY", variants=["EPS_SCF_HIST"], &
180 description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
181 usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
182 CALL section_add_keyword(section, keyword)
183 CALL keyword_release(keyword)
184
185 CALL keyword_create(keyword, __location__, name="CHOLESKY", &
186 description="If the cholesky method should be used for computing "// &
187 "the inverse of S, and in this case calling which Lapack routines", &
188 usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
189 enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
190 enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
191 "Reduce is replaced by two restore", &
192 "Restore uses operator multiply by inverse of the triangular matrix", &
193 "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
194 enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
195 CALL section_add_keyword(section, keyword)
196 CALL keyword_release(keyword)
197
198 CALL keyword_create(keyword, __location__, name="EPS_EIGVAL", &
199 description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
200 usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
201 CALL section_add_keyword(section, keyword)
202 CALL keyword_release(keyword)
203
204 CALL keyword_create(keyword, __location__, name="EPS_DIIS", &
205 description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// &
206 " Default for OT/DIIS is never to switch.", &
207 usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
208 CALL section_add_keyword(section, keyword)
209 CALL keyword_release(keyword)
210
211 CALL keyword_create( &
212 keyword, __location__, name="SCF_GUESS", &
213 description="Selects how the initial wavefunction or density matrix is generated.", &
214 usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
215 enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
216 "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
217 enum_desc=s2a("Generate an atomic density using the atomic code and internal default values", &
218 "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
219 "Use random wavefunction coefficients.", &
220 "Diagonalize the core hamiltonian for an initial guess.", &
221 "Extrapolated from previous RESTART files.", &
222 "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
223 "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
224 "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
225 "Skip initial guess (only for non-self consistent methods)."), &
226 enum_i_vals=[atomic_guess, restart_guess, random_guess, core_guess, &
227 history_guess, mopac_guess, eht_guess, sparse_guess, no_guess])
228 CALL section_add_keyword(section, keyword)
229 CALL keyword_release(keyword)
230
231 CALL keyword_create(keyword, __location__, name="NROW_BLOCK", &
232 description="sets the number of rows in a scalapack block", &
233 usage="NROW_BLOCK 31", default_i_val=32)
234 CALL section_add_keyword(section, keyword)
235 CALL keyword_release(keyword)
236
237 CALL keyword_create(keyword, __location__, name="NCOL_BLOCK", &
238 description="Sets the number of columns in a scalapack block", &
239 usage="NCOL_BLOCK 31", default_i_val=32)
240 CALL section_add_keyword(section, keyword)
241 CALL keyword_release(keyword)
242
243 CALL keyword_create(keyword, __location__, name="ADDED_MOS", &
244 description="Number of additional molecular orbitals added for each spin channel. "// &
245 "This is commonly needed for smearing, excited-state, or post-Hartree-Fock calculations. "// &
246 "Use -1 to add all available orbitals.", &
247 usage="ADDED_MOS", default_i_val=0, n_var=-1)
248 CALL section_add_keyword(section, keyword)
249 CALL keyword_release(keyword)
250
251 CALL keyword_create(keyword, __location__, &
252 name="ROKS_SCHEME", &
253 description="Selects the ROKS scheme when ROKS is applied.", &
254 usage="ROKS_SCHEME HIGH-SPIN", &
255 repeats=.false., &
256 n_var=1, &
257 enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
258 enum_i_vals=[general_roks, high_spin_roks], &
259 default_i_val=high_spin_roks)
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, &
264 name="ROKS_F", &
265 variants=["F_ROKS"], &
266 description="Allows to define the parameter f for the "// &
267 "general ROKS scheme.", &
268 usage="ROKS_F 1/2", &
269 repeats=.false., &
270 n_var=1, &
271 type_of_var=real_t, &
272 default_r_val=0.5_dp)
273 CALL section_add_keyword(section, keyword)
274 CALL keyword_release(keyword)
275
276 CALL keyword_create(keyword, __location__, &
277 name="ROKS_PARAMETERS", &
278 variants=["ROKS_PARAMETER"], &
279 description="Allows to define all parameters for the high-spin "// &
280 "ROKS scheme explicitly. "// &
281 "The full set of 6 parameters has to be specified "// &
282 "in the order acc, bcc, aoo, boo, avv, bvv", &
283 usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
284 repeats=.false., &
285 n_var=6, &
286 type_of_var=real_t, &
287 default_r_vals=[-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp])
288 CALL section_add_keyword(section, keyword)
289 CALL keyword_release(keyword)
290
291 CALL keyword_create(keyword, __location__, name="IGNORE_CONVERGENCE_FAILURE", &
292 description="If true, only a warning is issued if an SCF "// &
293 "iteration has not converged. By default, a run is aborted "// &
294 "if the required convergence criteria have not been achieved.", &
295 usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
296 default_l_val=.false., &
297 lone_keyword_l_val=.true.)
298 CALL section_add_keyword(section, keyword)
299 CALL keyword_release(keyword)
300
301 CALL keyword_create(keyword, __location__, name="FORCE_SCF_CALCULATION", &
302 description="Request a SCF type solution even for nonSCF methods. ", &
303 usage="FORCE_SCF_CALCULATION logical_value", &
304 default_l_val=.false., &
305 lone_keyword_l_val=.true.)
306 CALL section_add_keyword(section, keyword)
307 CALL keyword_release(keyword)
308
309 CALL section_create(subsection, __location__, name="PRINT", &
310 description="Printing of information during the SCF.", repeats=.false.)
311
312 CALL cp_print_key_section_create(print_key, __location__, "RESTART", &
313 description="Controls the dumping of the MO restart file during SCF. "// &
314 "By default keeps a short history of three restarts. "// &
315 "See also RESTART_HISTORY", &
316 print_level=low_print_level, common_iter_levels=3, &
317 each_iter_names=s2a("QS_SCF"), each_iter_values=[20], &
318 add_last=add_last_numeric, filename="RESTART")
319 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
320 description="Specifies the maximum number of backup copies.", &
321 usage="BACKUP_COPIES {int}", &
322 default_i_val=1)
323 CALL section_add_keyword(print_key, keyword)
324 CALL keyword_release(keyword)
325 CALL section_add_subsection(subsection, print_key)
326 CALL section_release(print_key)
327
328 CALL cp_print_key_section_create( &
329 print_key, __location__, "RESTART_HISTORY", &
330 description="Dumps unique MO restart files during the run keeping all of them.", &
331 print_level=low_print_level, common_iter_levels=0, &
332 each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
333 each_iter_values=[500, 500, 500, 500, 500, 500, 500], &
334 filename="RESTART")
335 CALL keyword_create(keyword, __location__, name="BACKUP_COPIES", &
336 description="Specifies the maximum number of backup copies.", &
337 usage="BACKUP_COPIES {int}", &
338 default_i_val=1)
339 CALL section_add_keyword(print_key, keyword)
340 CALL keyword_release(keyword)
341 CALL section_add_subsection(subsection, print_key)
342 CALL section_release(print_key)
343
344 CALL cp_print_key_section_create(print_key, __location__, "iteration_info", &
345 description="Controls the printing of basic iteration information during the SCF.", &
346 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
347 CALL keyword_create(keyword, __location__, name="time_cumul", &
348 description="If the printkey is activated switches the printing of timings"// &
349 " to cumulative (over the SCF).", &
350 default_l_val=.false., lone_keyword_l_val=.true.)
351 CALL section_add_keyword(print_key, keyword)
352 CALL keyword_release(keyword)
353 CALL section_add_subsection(subsection, print_key)
354 CALL section_release(print_key)
355
356 CALL cp_print_key_section_create(print_key, __location__, "program_run_info", &
357 description="Controls the printing of basic information during the SCF.", &
358 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
359 CALL section_add_subsection(subsection, print_key)
360 CALL section_release(print_key)
361
362 CALL cp_print_key_section_create(print_key, __location__, "MO_ORTHONORMALITY", &
363 description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
364 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
365 CALL section_add_subsection(subsection, print_key)
366 CALL section_release(print_key)
367
368 CALL cp_print_key_section_create(print_key, __location__, "MO_MAGNITUDE", &
369 description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
370 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
371 CALL section_add_subsection(subsection, print_key)
372 CALL section_release(print_key)
373
374 CALL cp_print_key_section_create(print_key, __location__, "detailed_energy", &
375 description="Controls the printing of detailed energy information.", &
376 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
377 CALL section_add_subsection(subsection, print_key)
378 CALL section_release(print_key)
379
380 CALL cp_print_key_section_create(print_key, __location__, "diis_info", &
381 description="Controls the printing of DIIS information.", &
382 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
383 CALL section_add_subsection(subsection, print_key)
384 CALL section_release(print_key)
385
386 CALL cp_print_key_section_create(print_key, __location__, "total_densities", &
387 description="Controls the printing of total densities.", &
388 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
389 CALL section_add_subsection(subsection, print_key)
390 CALL section_release(print_key)
391
392 CALL cp_print_key_section_create(print_key, __location__, "Lanczos", &
393 description="Controls the printing of information on Lanczos refinement iterations.", &
394 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
395 CALL section_add_subsection(subsection, print_key)
396 CALL section_release(print_key)
397
398 CALL cp_print_key_section_create( &
399 print_key, __location__, "DIAG_SUB_SCF", &
400 description="Controls the printing of information on subspace diagonalization internal loop. ", &
401 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
402 CALL section_add_subsection(subsection, print_key)
403 CALL section_release(print_key)
404
405 CALL cp_print_key_section_create(print_key, __location__, "Davidson", &
406 description="Controls the printing of information on Davidson iterations.", &
407 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
408 CALL section_add_subsection(subsection, print_key)
409 CALL section_release(print_key)
410
411 CALL cp_print_key_section_create(print_key, __location__, "FILTER_MATRIX", &
412 description="Controls the printing of information on Filter Matrix method.", &
413 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
414 CALL section_add_subsection(subsection, print_key)
415 CALL section_release(print_key)
416
417 CALL keyword_create(keyword, __location__, name="DM_RESTART_WRITE", &
418 description="Write the density matrix into a binary file at the end of the SCF.", &
419 usage="DM_RESTART_WRITE", default_l_val=.false., lone_keyword_l_val=.true.)
420 CALL section_add_keyword(subsection, keyword)
421 CALL keyword_release(keyword)
422
423 CALL section_add_subsection(section, subsection)
424 CALL section_release(subsection)
425
426 END SUBROUTINE create_scf_section
427
428! **************************************************************************************************
429!> \brief creates the structure of the section with SCF parameters
430!> controlling an other loop
431!> \param section will contain the SCF section
432!> \author Joost VandeVondele [2006.03]
433! **************************************************************************************************
434 SUBROUTINE create_outer_scf_section(section)
435 TYPE(section_type), POINTER :: section
436
437 TYPE(keyword_type), POINTER :: keyword
438 TYPE(section_type), POINTER :: subsection
439
440 cpassert(.NOT. ASSOCIATED(section))
441 CALL section_create(section, __location__, name="OUTER_SCF", &
442 description="Controls an outer SCF loop, often used to stabilize difficult OT convergence, "// &
443 "constraints, or other variables wrapped around the inner SCF cycle.", &
444 n_keywords=13, n_subsections=1, repeats=.false.)
445
446 NULLIFY (keyword)
447
448 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
449 description="Activates the outer SCF loop.", &
450 usage="&OUTER_SCF ON", default_l_val=.false., lone_keyword_l_val=.true.)
451 CALL section_add_keyword(section, keyword)
452 CALL keyword_release(keyword)
453
454 ! add CDFT_OPT section
455 NULLIFY (subsection)
456 CALL create_cdft_opt_section(subsection)
457 CALL section_add_subsection(section, subsection)
458 CALL section_release(subsection)
459
460 CALL keyword_create(keyword, __location__, name="TYPE", &
461 description="Specifies which kind of outer SCF should be employed", &
462 usage="TYPE DDAPC_CONSTRAINT ", &
463 default_i_val=outer_scf_none, &
464 enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
465 "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
466 enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
467 "Enforce a constraint on the S2, requires the corresponding section", &
468 "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
469 "are defined", &
470 "Enforce a constraint on a generic CDFT weight population. "// &
471 "Requires the corresponding section QS&CDFT"// &
472 " which determines the type of weight used.", &
473 "Do nothing in the outer loop, useful for resetting the inner loop,"), &
474 enum_i_vals=[outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
475 outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none])
476 CALL section_add_keyword(section, keyword)
477 CALL keyword_release(keyword)
478
479 CALL keyword_create(keyword, __location__, name="OPTIMIZER", &
480 description="Method used to bring the outer loop to a stationary point", &
481 usage="OPTIMIZER SD", &
482 default_i_val=outer_scf_optimizer_none, &
483 enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
484 enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
485 "Uses a Direct Inversion in the Iterative Subspace method", &
486 "Do nothing, useful only with the none type", &
487 "Bisection of the gradient, useful for difficult one dimensional cases", &
488 "Broyden's method. Variant defined in BROYDEN_TYPE.", &
489 "Newton's method. Only compatible with CDFT constraints.", &
490 "Secant method. Only for one dimensional cases. See Broyden for "// &
491 "multidimensional cases.", &
492 "Newton's method with backtracking line search to find the optimal step size. "// &
493 "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
494 "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
495 "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
496 "each iteration performs a full SCF calculation."), &
497 enum_i_vals=[outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
498 outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
499 outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
500 outer_scf_optimizer_newton_ls])
501 CALL section_add_keyword(section, keyword)
502 CALL keyword_release(keyword)
503
504 CALL keyword_create(keyword, __location__, name="BISECT_TRUST_COUNT", &
505 description="Maximum number of times the same point will be used in bisection,"// &
506 " a small number guards against the effect of wrongly converged states.", &
507 usage="BISECT_TRUST_COUNT 5", default_i_val=10)
508 CALL section_add_keyword(section, keyword)
509 CALL keyword_release(keyword)
510
511 CALL keyword_create(keyword, __location__, name="EPS_SCF", &
512 description="The target gradient of the outer SCF variables. "// &
513 "Notice that the EPS_SCF of the inner loop also determines "// &
514 "the value that can be reached in the outer loop, "// &
515 "typically EPS_SCF of the outer loop must be smaller "// &
516 "than or equal to EPS_SCF of the inner loop.", &
517 usage="EPS_SCF 1.0E-6 ", default_r_val=1.0e-5_dp)
518 CALL section_add_keyword(section, keyword)
519 CALL keyword_release(keyword)
520
521 CALL keyword_create(keyword, __location__, name="DIIS_BUFFER_LENGTH", &
522 description="Maximum number of DIIS vectors used ", &
523 usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
524 CALL section_add_keyword(section, keyword)
525 CALL keyword_release(keyword)
526
527 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
528 description="Number of past states used in the extrapolation of the variables during e.g. MD", &
529 usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
530 CALL section_add_keyword(section, keyword)
531 CALL keyword_release(keyword)
532
533 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
534 description="Maximum number of outer SCF loops.", &
535 usage="MAX_SCF 20", default_i_val=50)
536 CALL section_add_keyword(section, keyword)
537 CALL keyword_release(keyword)
538
539 CALL keyword_create(keyword, __location__, name="STEP_SIZE", &
540 description="The initial step_size used in the optimizer (currently steepest descent). "// &
541 "Note that in cases where a sadle point is sought for (constrained DFT),"// &
542 " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
543 "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
544 "optimizer.", &
545 usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
546 CALL section_add_keyword(section, keyword)
547 CALL keyword_release(keyword)
548
549 END SUBROUTINE create_outer_scf_section
550
551! **************************************************************************************************
552!> \brief makes the orbital transformation section
553!> \param section ...
554!> \par History
555!> 11.2004 created [Joost VandeVondele]
556! **************************************************************************************************
557 SUBROUTINE create_ot_section(section)
558 TYPE(section_type), POINTER :: section
559
560 TYPE(keyword_type), POINTER :: keyword
561
562 cpassert(.NOT. ASSOCIATED(section))
563 CALL section_create(section, __location__, name="OT", &
564 description="Sets the various options for the orbital transformation (OT) method. "// &
565 "Default settings already provide an efficient, yet robust method. "// &
566 "Most systems benefit from using the FULL_ALL preconditioner "// &
567 "combined with a small value (0.001) of ENERGY_GAP. "// &
568 "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
569 "**Advantages:** "// &
570 "It's fast, because no expensive diagonalisation is performed. "// &
571 "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
572 "**Disadvantages:** "// &
573 "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
574 "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
575 n_keywords=27, n_subsections=0, repeats=.false., &
576 citations=[vandevondele2003, weber2008])
577
578 NULLIFY (keyword)
579
580 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
581 description="controls the activation of the ot method", &
582 usage="&OT T", &
583 default_l_val=.false., &
584 lone_keyword_l_val=.true.)
585 CALL section_add_keyword(section, keyword)
586 CALL keyword_release(keyword)
587
588 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
589 description="Algorithm to be used for OT", &
590 usage="ALGORITHM STRICT", &
591 default_i_val=ot_algo_taylor_or_diag, &
592 enum_c_vals=s2a("STRICT", "IRAC"), &
593 enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
594 "Orbital Transformation based Iterative Refinement "// &
595 "of the Approximative Congruence transformation (OT/IR)."), &
596 enum_i_vals=[ot_algo_taylor_or_diag, ot_algo_irac], &
597 citations=[vandevondele2003, vandevondele2005a, weber2008])
598 CALL section_add_keyword(section, keyword)
599 CALL keyword_release(keyword)
600
601 CALL keyword_create(keyword, __location__, name="IRAC_DEGREE", &
602 description="The refinement polynomial degree (2, 3 or 4).", &
603 usage="IRAC_DEGREE 4", &
604 default_i_val=4)
605 CALL section_add_keyword(section, keyword)
606 CALL keyword_release(keyword)
607
608 CALL keyword_create(keyword, __location__, name="MAX_IRAC", &
609 description="Maximum allowed refinement iteration.", &
610 usage="MAX_IRAC 5", &
611 default_i_val=50)
612 CALL section_add_keyword(section, keyword)
613 CALL keyword_release(keyword)
614
615 CALL keyword_create(keyword, __location__, name="ORTHO_IRAC", &
616 description="The orthogonality method.", &
617 usage="ORTHO_IRAC POLY", &
618 default_i_val=ot_chol_irac, &
619 enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
620 enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
621 enum_i_vals=[ot_chol_irac, ot_poly_irac, ot_lwdn_irac])
622 CALL section_add_keyword(section, keyword)
623 CALL keyword_release(keyword)
624
625 CALL keyword_create(keyword, __location__, name="EPS_IRAC_FILTER_MATRIX", &
626 description="Sets the threshold for filtering the matrices.", &
627 usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
628 default_r_val=0.0_dp)
629 CALL section_add_keyword(section, keyword)
630 CALL keyword_release(keyword)
631
632 CALL keyword_create(keyword, __location__, name="EPS_IRAC", &
633 description="Targeted accuracy during the refinement iteration.", &
634 usage="EPS_IRAC 1.0E-5", &
635 default_r_val=1.0e-10_dp)
636 CALL section_add_keyword(section, keyword)
637 CALL keyword_release(keyword)
638
639 CALL keyword_create(keyword, __location__, name="EPS_IRAC_QUICK_EXIT", &
640 description="Only one extra refinement iteration is "// &
641 "done when the norm is below this value.", &
642 usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
643 default_r_val=1.0e-5_dp)
644 CALL section_add_keyword(section, keyword)
645 CALL keyword_release(keyword)
646
647 CALL keyword_create(keyword, __location__, name="EPS_IRAC_SWITCH", &
648 description="The algorithm switches to the polynomial "// &
649 "refinement when the norm is below this value.", &
650 usage="EPS_IRAC_SWITCH 1.0E-3", &
651 default_r_val=1.0e-2_dp)
652 CALL section_add_keyword(section, keyword)
653 CALL keyword_release(keyword)
654
655 CALL keyword_create(keyword, __location__, name="ON_THE_FLY_LOC", &
656 description="On the fly localization of the molecular orbitals. "// &
657 "Can only be used with OT/IRAC.", &
658 usage="ON_THE_FLY_LOC T", &
659 default_l_val=.false.)
660 CALL section_add_keyword(section, keyword)
661 CALL keyword_release(keyword)
662
663 CALL keyword_create( &
664 keyword, __location__, name="MINIMIZER", &
665 description="Minimizer to be used with the OT method", &
666 usage="MINIMIZER DIIS", &
667 default_i_val=ot_mini_cg, &
668 enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
669 enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
670 " The total energy should decrease at every OT CG step if the line search is appropriate.", &
671 "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
672 "Broyden mixing approximating the inverse Hessian"), &
673 enum_i_vals=[ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden])
674 CALL section_add_keyword(section, keyword)
675 CALL keyword_release(keyword)
676
677 CALL keyword_create(keyword, __location__, name="SAFE_DIIS", &
678 variants=["SAFER_DIIS"], &
679 description="Reject DIIS steps if they point away from the"// &
680 " minimum, do SD in that case.", &
681 usage="SAFE_DIIS ON", default_l_val=.true.)
682 CALL section_add_keyword(section, keyword)
683 CALL keyword_release(keyword)
684
685 CALL keyword_create(keyword, __location__, name="MAX_SCF_DIIS", &
686 description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
687 " SCF cycles after a switch to DIIS (see eps_diis).", &
688 usage="MAX_SCF_DIIS 20", &
689 default_i_val=0)
690 CALL section_add_keyword(section, keyword)
691 CALL keyword_release(keyword)
692
693 CALL keyword_create(keyword, __location__, name="N_HISTORY_VEC", &
694 variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
695 description="Number of history vectors to be used with DIIS or BROYDEN", &
696 usage="N_DIIS 4", &
697 default_i_val=7)
698 CALL section_add_keyword(section, keyword)
699 CALL keyword_release(keyword)
700
701 CALL keyword_create(keyword, __location__, name="BROYDEN_BETA", &
702 description="Underrelaxation for the broyden mixer", &
703 usage="BROYDEN_BETA 0.9", &
704 default_r_val=0.9_dp)
705 CALL section_add_keyword(section, keyword)
706 CALL keyword_release(keyword)
707
708 CALL keyword_create(keyword, __location__, name="BROYDEN_GAMMA", &
709 description="Backtracking parameter", &
710 usage="BROYDEN_GAMMA 0.5", &
711 default_r_val=0.5_dp)
712 CALL section_add_keyword(section, keyword)
713 CALL keyword_release(keyword)
714
715 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA", &
716 description="Curvature of energy functional.", &
717 usage="BROYDEN_SIGMA 0.25", &
718 default_r_val=0.25_dp)
719 CALL section_add_keyword(section, keyword)
720 CALL keyword_release(keyword)
721
722 CALL keyword_create(keyword, __location__, name="BROYDEN_ETA", &
723 description="Dampening of estimated energy curvature.", &
724 usage="BROYDEN_ETA 0.7", &
725 default_r_val=0.7_dp)
726 CALL section_add_keyword(section, keyword)
727 CALL keyword_release(keyword)
728
729 CALL keyword_create(keyword, __location__, name="BROYDEN_OMEGA", &
730 description="Growth limit of curvature.", &
731 usage="BROYDEN_OMEGA 1.1", &
732 default_r_val=1.1_dp)
733 CALL section_add_keyword(section, keyword)
734 CALL keyword_release(keyword)
735
736 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_DECREASE", &
737 description="Reduction of curvature on bad approximation.", &
738 usage="BROYDEN_SIGMA_DECREASE 0.7", &
739 default_r_val=0.7_dp)
740 CALL section_add_keyword(section, keyword)
741 CALL keyword_release(keyword)
742
743 CALL keyword_create(keyword, __location__, name="BROYDEN_SIGMA_MIN", &
744 description="Minimum adaptive curvature.", &
745 usage="BROYDEN_SIGMA_MIN 0.05", &
746 default_r_val=0.05_dp)
747 CALL section_add_keyword(section, keyword)
748 CALL keyword_release(keyword)
749
750 CALL keyword_create(keyword, __location__, name="BROYDEN_FORGET_HISTORY", &
751 description="Forget history on bad approximation", &
752 usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.false., &
753 lone_keyword_l_val=.true.)
754 CALL section_add_keyword(section, keyword)
755 CALL keyword_release(keyword)
756
757 CALL keyword_create(keyword, __location__, name="BROYDEN_ADAPTIVE_SIGMA", &
758 description="Enable adaptive curvature estimation", &
759 usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.true., &
760 lone_keyword_l_val=.true.)
761 CALL section_add_keyword(section, keyword)
762 CALL keyword_release(keyword)
763
764 CALL keyword_create(keyword, __location__, name="BROYDEN_ENABLE_FLIP", &
765 description="Ensure positive definite update", &
766 usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.true., &
767 lone_keyword_l_val=.true.)
768 CALL section_add_keyword(section, keyword)
769 CALL keyword_release(keyword)
770
771 CALL keyword_create(keyword, __location__, name="LINESEARCH", &
772 variants=["LINE_SEARCH"], &
773 description="1D line search algorithm to be used with the OT minimizer,"// &
774 " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
775 " LINESEARCH GOLD should always find an electronic minimum."// &
776 " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
777 " in which successive OT CG steps do not decrease the total energy.", &
778 usage="LINESEARCH GOLD", &
779 default_i_val=ls_2pnt, &
780 enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
781 enum_desc=s2a("extrapolates usually based on 3 points, "// &
782 "uses additional points on demand, very robust.", &
783 "always take steps of fixed length", &
784 "extrapolate based on 2 points", &
785 "extrapolate based on 3 points", &
786 "perform 1D golden section search of the minimum (very expensive)"), &
787 enum_i_vals=[ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold])
788 CALL section_add_keyword(section, keyword)
789 CALL keyword_release(keyword)
790
791 CALL keyword_create( &
792 keyword, __location__, name="STEPSIZE", &
793 description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
794 " or to improve the CG behavior in the first few steps."// &
795 " The optimal value depends on the quality of the preconditioner."// &
796 " A negative values leaves the choice to CP2K depending on the preconditioner.", &
797 usage="STEPSIZE 0.4", &
798 default_r_val=-1.0_dp)
799 CALL section_add_keyword(section, keyword)
800 CALL keyword_release(keyword)
801
802 CALL keyword_create(keyword, __location__, name="GOLD_TARGET", &
803 description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
804 usage="GOLD_TARGET 0.1", &
805 default_r_val=0.01_dp)
806 CALL section_add_keyword(section, keyword)
807 CALL keyword_release(keyword)
808
809 CALL keyword_create( &
810 keyword, __location__, name="PRECONDITIONER", &
811 description="Type of preconditioner to be used with all minimization schemes. "// &
812 "They differ in effectiveness, cost of construction, cost of application. "// &
813 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
814 usage="PRECONDITIONER FULL_ALL", &
815 default_i_val=ot_precond_full_kinetic, &
816 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
817 "NONE"), &
818 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
819 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
820 "This preconditioner is recommended for almost all systems, except very large systems where "// &
821 "make_preconditioner would dominate the total computational cost.", &
822 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
823 "but cheaper to construct, "// &
824 "might be somewhat less robust. Recommended for large systems.", &
825 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
826 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
827 "use for very large systems.", &
828 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
829 "skip preconditioning"), &
830 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
831 ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none], &
832 citations=[vandevondele2003, weber2008, schiffmann2015])
833 CALL section_add_keyword(section, keyword)
834 CALL keyword_release(keyword)
835
836 CALL keyword_create(keyword, __location__, name="CHOLESKY", &
837 description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
838 "Options on the algorithm to be used.", &
839 usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
840 enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
841 enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
842 "Reduce is replaced by two restore", &
843 "Restore uses operator multiply by inverse of the triangular matrix", &
844 "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
845 enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
846 CALL section_add_keyword(section, keyword)
847 CALL keyword_release(keyword)
848
849 CALL keyword_create( &
850 keyword, __location__, name="PRECOND_SOLVER", &
851 description="How the preconditioner is applied to the residual.", &
852 usage="PRECOND_SOLVER DIRECT", &
853 default_i_val=ot_precond_solver_default, &
854 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
855 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
856 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
857 "Cholesky decomposition followed by explicit inversion "// &
858 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
859 "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
860 "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
861 enum_i_vals=[ot_precond_solver_default, &
862 ot_precond_solver_direct, &
863 ot_precond_solver_inv_chol, &
864 ot_precond_solver_update])
865 CALL section_add_keyword(section, keyword)
866 CALL keyword_release(keyword)
867
868 CALL keyword_create( &
869 keyword, __location__, name="ENERGY_GAP", &
870 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
871 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
872 "of the gap (can be a small number, e.g. 0.002)."// &
873 " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
874 " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
875 " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
876 usage="ENERGY_GAP 0.001", &
877 default_r_val=-1.0_dp)
878 CALL section_add_keyword(section, keyword)
879 CALL keyword_release(keyword)
880
881 CALL keyword_create( &
882 keyword, __location__, name="EPS_TAYLOR", &
883 variants=["EPSTAYLOR"], &
884 description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
885 usage="EPS_TAYLOR 1.0E-15", &
886 default_r_val=1.0e-16_dp)
887 CALL section_add_keyword(section, keyword)
888 CALL keyword_release(keyword)
889
890 CALL keyword_create( &
891 keyword, __location__, name="MAX_TAYLOR", &
892 description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
893 " a slightly higher order could sometimes result in a small speedup.", &
894 usage="MAX_TAYLOR 5", &
895 default_i_val=4)
896 CALL section_add_keyword(section, keyword)
897 CALL keyword_release(keyword)
898
899 CALL keyword_create(keyword, __location__, name="ROTATION", &
900 description="Introduce additional variables so that rotations of the occupied"// &
901 " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
902 " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
903 " or fractional occupations.", &
904 usage="ROTATION", lone_keyword_l_val=.true., &
905 default_l_val=.false.)
906 CALL section_add_keyword(section, keyword)
907 CALL keyword_release(keyword)
908
909 CALL keyword_create(keyword, __location__, name="ENERGIES", &
910 description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
911 "(requires ROTATION and FD smearing to be active).", &
912 usage="ENERGIES", lone_keyword_l_val=.true., &
913 default_l_val=.false.)
914 CALL section_add_keyword(section, keyword)
915 CALL keyword_release(keyword)
916
917 CALL keyword_create(keyword, __location__, name="OCCUPATION_PRECONDITIONER", &
918 description="Preconditioner with the occupation numbers (FD smearing)", &
919 usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.true., &
920 default_l_val=.false.)
921 CALL section_add_keyword(section, keyword)
922 CALL keyword_release(keyword)
923
924 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY", &
925 description="Add a non-diagonal energy penalty (FD smearing)", &
926 usage="NONDIAG_ENERGY", lone_keyword_l_val=.true., &
927 default_l_val=.false.)
928 CALL section_add_keyword(section, keyword)
929 CALL keyword_release(keyword)
930
931 CALL keyword_create(keyword, __location__, name="NONDIAG_ENERGY_STRENGTH", &
932 description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
933 usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
934 CALL section_add_keyword(section, keyword)
935 CALL keyword_release(keyword)
936
937 END SUBROUTINE create_ot_section
938
939! **************************************************************************************************
940!> \brief creates the diagonalization section
941!> \param section ...
942!> \par History
943!> 10.2008 created [JGH]
944! **************************************************************************************************
945 SUBROUTINE create_diagonalization_section(section)
946 TYPE(section_type), POINTER :: section
947
948 TYPE(keyword_type), POINTER :: keyword
949 TYPE(section_type), POINTER :: subsection
950
951 cpassert(.NOT. ASSOCIATED(section))
952 CALL section_create(section, __location__, name="DIAGONALIZATION", &
953 description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
954 n_keywords=0, n_subsections=1, repeats=.false.)
955
956 NULLIFY (keyword)
957
958 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
959 description="controls the activation of the diagonalization method", &
960 usage="&DIAGONALIZATION T", &
961 default_l_val=.false., &
962 lone_keyword_l_val=.true.)
963 CALL section_add_keyword(section, keyword)
964 CALL keyword_release(keyword)
965
966 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
967 description="Algorithm to be used for diagonalization", &
968 usage="ALGORITHM STANDARD", &
969 default_i_val=diag_standard, &
970 enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
971 enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
972 "Iterative diagonalization using OT method", &
973 "Block Krylov-space approach to self-consistent diagonalisation", &
974 "Preconditioned blocked Davidson", &
975 "Filter matrix diagonalization"), &
976 enum_i_vals=[diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
977 diag_filter_matrix])
978 CALL section_add_keyword(section, keyword)
979 CALL keyword_release(keyword)
980
981 CALL keyword_create(keyword, __location__, name="JACOBI_THRESHOLD", &
982 description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
983 usage="JACOBI_THRESHOLD 1.0E-6", &
984 default_r_val=1.0e-7_dp, &
985 citations=[stewart1982])
986 CALL section_add_keyword(section, keyword)
987 CALL keyword_release(keyword)
988
989 CALL keyword_create(keyword, __location__, name="EPS_JACOBI", &
990 description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
991 "method using Jacobi rotations is activated. This method is much faster than a "// &
992 "real diagonalization and it is even speeding up while achieving full convergence. "// &
993 "However, it needs a pre-converged wavefunction obtained by at least one real "// &
994 "diagonalization which is further optimized while keeping the original eigenvalue "// &
995 "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
996 "up calculations for large systems e.g. using a semi-empirical method.", &
997 usage="EPS_JACOBI 1.0E-5", &
998 default_r_val=0.0_dp, &
999 citations=[stewart1982])
1000 CALL section_add_keyword(section, keyword)
1001 CALL keyword_release(keyword)
1002
1003 CALL keyword_create(keyword, __location__, name="EPS_ADAPT", &
1004 description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
1005 usage="EPS_ADAPT 0.01", &
1006 default_r_val=0._dp)
1007 CALL section_add_keyword(section, keyword)
1008 CALL keyword_release(keyword)
1009
1010 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1011 description="Maximum number of iterations in iterative diagonalization", &
1012 usage="MAX_ITER 20", &
1013 default_i_val=2)
1014 CALL section_add_keyword(section, keyword)
1015 CALL keyword_release(keyword)
1016
1017 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
1018 description="Required accuracy in iterative diagonalization", &
1019 usage="EPS_ITER 1.e-8", &
1020 default_r_val=1.e-8_dp)
1021 CALL section_add_keyword(section, keyword)
1022 CALL keyword_release(keyword)
1023
1024 NULLIFY (subsection)
1025 CALL create_ot_section(subsection)
1026 CALL section_add_subsection(section, subsection)
1027 CALL section_release(subsection)
1028
1029 NULLIFY (subsection)
1030 CALL create_krylov_section(subsection)
1031 CALL section_add_subsection(section, subsection)
1032 CALL section_release(subsection)
1033
1034 NULLIFY (subsection)
1035 CALL create_diag_subspace_section(subsection)
1036 CALL section_add_subsection(section, subsection)
1037 CALL section_release(subsection)
1038
1039 NULLIFY (subsection)
1040 CALL create_davidson_section(subsection)
1041 CALL section_add_subsection(section, subsection)
1042 CALL section_release(subsection)
1043
1044 NULLIFY (subsection)
1045 CALL create_filtermatrix_section(subsection)
1046 CALL section_add_subsection(section, subsection)
1047 CALL section_release(subsection)
1048
1049 END SUBROUTINE create_diagonalization_section
1050
1051! **************************************************************************************************
1052!> \brief ...
1053!> \param section ...
1054! **************************************************************************************************
1055 SUBROUTINE create_davidson_section(section)
1056 TYPE(section_type), POINTER :: section
1057
1058 TYPE(keyword_type), POINTER :: keyword
1059
1060 cpassert(.NOT. ASSOCIATED(section))
1061 CALL section_create(section, __location__, name="DAVIDSON", &
1062 description=" ", &
1063 n_keywords=2, n_subsections=0, repeats=.false.)
1064
1065 NULLIFY (keyword)
1066
1067 CALL keyword_create( &
1068 keyword, __location__, name="PRECONDITIONER", &
1069 description="Type of preconditioner to be used with all minimization schemes. ", &
1070 usage="PRECONDITIONER FULL_ALL", &
1071 default_i_val=ot_precond_full_all, &
1072 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1073 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1074 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1075 "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1076 "skip preconditioning"), &
1077 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none], &
1078 citations=[vandevondele2003])
1079 CALL section_add_keyword(section, keyword)
1080 CALL keyword_release(keyword)
1081
1082 CALL keyword_create(keyword, __location__, name="PRECOND_SOLVER", &
1083 description="How the preconditioner is applied to the residual.", &
1084 usage="PRECOND_SOLVER DIRECT", &
1085 default_i_val=ot_precond_solver_default, &
1086 enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1087 enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1088 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1089 "Cholesky decomposition followed by explicit inversion "// &
1090 "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1091 enum_i_vals=[ot_precond_solver_default, &
1092 ot_precond_solver_direct, &
1093 ot_precond_solver_inv_chol])
1094 CALL section_add_keyword(section, keyword)
1095 CALL keyword_release(keyword)
1096
1097 CALL keyword_create( &
1098 keyword, __location__, name="ENERGY_GAP", &
1099 description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1100 "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1101 "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1102 " will tame the preconditioner in case of poor initial guesses.", &
1103 usage="ENERGY_GAP 0.001", &
1104 default_r_val=0.2_dp)
1105 CALL section_add_keyword(section, keyword)
1106 CALL keyword_release(keyword)
1107
1108 CALL keyword_create(keyword, __location__, name="NEW_PREC_EACH", &
1109 description="Number of SCF iterations after which a new Preconditioner is computed", &
1110 usage="NEW_PREC_EACH 10", default_i_val=20)
1111 CALL section_add_keyword(section, keyword)
1112 CALL keyword_release(keyword)
1113
1114 CALL keyword_create(keyword, __location__, name="FIRST_PREC", &
1115 description="First SCF iteration at which a Preconditioner is employed", &
1116 usage="FIRST_PREC 1", default_i_val=1)
1117 CALL section_add_keyword(section, keyword)
1118 CALL keyword_release(keyword)
1119
1120 CALL keyword_create(keyword, __location__, name="CONV_MOS_PERCENT", &
1121 description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1122 " before the SCF iteration is completed and a new Hamiltonian is computed", &
1123 usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1124 CALL section_add_keyword(section, keyword)
1125 CALL keyword_release(keyword)
1126
1127 CALL keyword_create(keyword, __location__, name="SPARSE_MOS", &
1128 description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1129 usage="SPARSE_MOS", default_l_val=.true., &
1130 lone_keyword_l_val=.true.)
1131 CALL section_add_keyword(section, keyword)
1132 CALL keyword_release(keyword)
1133
1134 END SUBROUTINE create_davidson_section
1135
1136! **************************************************************************************************
1137!> \brief ...
1138!> \param section ...
1139! **************************************************************************************************
1140 SUBROUTINE create_krylov_section(section)
1141 TYPE(section_type), POINTER :: section
1142
1143 TYPE(keyword_type), POINTER :: keyword
1144
1145 cpassert(.NOT. ASSOCIATED(section))
1146 CALL section_create(section, __location__, name="KRYLOV", &
1147 description=" ", &
1148 n_keywords=2, n_subsections=0, repeats=.false.)
1149
1150 NULLIFY (keyword)
1151
1152 CALL keyword_create(keyword, __location__, name="NKRYLOV", &
1153 description="Dimension of the Krylov space used for the Lanczos refinement", &
1154 usage="NKRYLOV 20", &
1155 default_i_val=4)
1156 CALL section_add_keyword(section, keyword)
1157 CALL keyword_release(keyword)
1158
1159 CALL keyword_create(keyword, __location__, name="NBLOCK", &
1160 description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1161 usage="NBLOCK 1", &
1162 default_i_val=32)
1163 CALL section_add_keyword(section, keyword)
1164 CALL keyword_release(keyword)
1165
1166 CALL keyword_create(keyword, __location__, name="EPS_KRYLOV", &
1167 description="Convergence criterion for the MOs", &
1168 usage="EPS_KRYLOV 0.00001", &
1169 default_r_val=0.0000001_dp)
1170 CALL section_add_keyword(section, keyword)
1171 CALL keyword_release(keyword)
1172
1173 CALL keyword_create(keyword, __location__, name="EPS_STD_DIAG", &
1174 description="Level of convergence to be reached before starting the Lanczos procedure."// &
1175 " Above this threshold a standard diagonalization method is used."// &
1176 " If negative Lanczos is started at the first iteration", &
1177 usage="EPS_STD_DIAG 0.001", &
1178 default_r_val=-1.0_dp)
1179 CALL section_add_keyword(section, keyword)
1180 CALL keyword_release(keyword)
1181
1182 CALL keyword_create(keyword, __location__, name="CHECK_MOS_CONV", &
1183 description="This requires to check the convergence of MOS also when standard "// &
1184 "diagonalization steps are performed, if the block krylov approach is active.", &
1185 usage="CHECK_MOS_CONV T", &
1186 default_l_val=.false., &
1187 lone_keyword_l_val=.true.)
1188 CALL section_add_keyword(section, keyword)
1189 CALL keyword_release(keyword)
1190
1191 END SUBROUTINE create_krylov_section
1192
1193! **************************************************************************************************
1194!> \brief ...
1195!> \param section ...
1196! **************************************************************************************************
1197 SUBROUTINE create_diag_subspace_section(section)
1198 TYPE(section_type), POINTER :: section
1199
1200 TYPE(keyword_type), POINTER :: keyword
1201 TYPE(section_type), POINTER :: subsection
1202
1203 cpassert(.NOT. ASSOCIATED(section))
1204 CALL section_create(section, __location__, name="DIAG_SUB_SCF", &
1205 description="Activation of self-consistenf subspace refinement by diagonalization "// &
1206 "of H by adjusting the occupation but keeping the MOS unchanged.", &
1207 n_keywords=2, n_subsections=1, repeats=.false.)
1208
1209 NULLIFY (keyword, subsection)
1210
1211 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1212 description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1213 usage="&DIAG_SUB_SCF T", &
1214 default_l_val=.false., &
1215 lone_keyword_l_val=.true.)
1216 CALL section_add_keyword(section, keyword)
1217 CALL keyword_release(keyword)
1218
1219 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
1220 description="Maximum number of iterations for the SCF inner loop", &
1221 usage="MAX_ITER 20", &
1222 default_i_val=2)
1223 CALL section_add_keyword(section, keyword)
1224 CALL keyword_release(keyword)
1225
1226 CALL keyword_create(keyword, __location__, name="EPS_ENE", &
1227 description="Required energy accuracy for convergence of subspace diagonalization", &
1228 usage="EPS_ENE 1.e-8", &
1229 default_r_val=1.e-4_dp)
1230 CALL section_add_keyword(section, keyword)
1231 CALL keyword_release(keyword)
1232
1233 CALL keyword_create(keyword, __location__, name="EPS_ADAPT_SCF", &
1234 description="Required density matrix accuracy as compared to current SCF convergence", &
1235 usage="EPS_ADAPT_SCF 1.e-1", &
1236 default_r_val=1._dp)
1237 CALL section_add_keyword(section, keyword)
1238 CALL keyword_release(keyword)
1239
1240 CALL keyword_create( &
1241 keyword, __location__, name="EPS_SKIP_SUB_DIAG", &
1242 description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1243 " Above this threshold only the outer diagonalization method is used."// &
1244 " If negative the subspace rotation is started at the first iteration", &
1245 usage="EPS_SKIP_SUB_DIAG 0.001", &
1246 default_r_val=-1.0_dp)
1247 CALL section_add_keyword(section, keyword)
1248 CALL keyword_release(keyword)
1249
1250 CALL create_mixing_section(subsection)
1251 CALL section_add_subsection(section, subsection)
1252 CALL section_release(subsection)
1253 END SUBROUTINE create_diag_subspace_section
1254
1255! **************************************************************************************************
1256!> \brief Create CP2K input section for the smearing of occupation numbers
1257!> \param section ...
1258!> \date 27.08.2008
1259!> \author Matthias Krack (MK)
1260!> \version 1.0
1261! **************************************************************************************************
1262 SUBROUTINE create_smear_section(section)
1263
1264 TYPE(section_type), POINTER :: section
1265
1266 TYPE(keyword_type), POINTER :: keyword
1267
1268 cpassert(.NOT. ASSOCIATED(section))
1269
1270 CALL section_create(section, __location__, &
1271 name="SMEAR", &
1272 description="Controls smearing of MO occupation numbers for systems with small or zero gaps.", &
1273 n_keywords=6, &
1274 n_subsections=0, &
1275 repeats=.false.)
1276
1277 NULLIFY (keyword)
1278
1279 CALL keyword_create(keyword, __location__, &
1280 name="_SECTION_PARAMETERS_", &
1281 description="Controls the activation of smearing", &
1282 usage="&SMEAR ON", &
1283 default_l_val=.false., &
1284 lone_keyword_l_val=.true.)
1285 CALL section_add_keyword(section, keyword)
1286 CALL keyword_release(keyword)
1287
1288 CALL keyword_create(keyword, __location__, &
1289 name="METHOD", &
1290 description="Selects the smearing method to apply.", &
1291 usage="METHOD Fermi_Dirac", &
1292 default_i_val=smear_gaussian, &
1293 enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST", "GAUSSIAN", &
1294 "METHFESSEL_PAXTON", "MARZARI_VANDERBILT"), &
1295 enum_i_vals=[smear_fermi_dirac, smear_energy_window, smear_list, &
1296 smear_gaussian, smear_mp, smear_mv], &
1297 enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE. "// &
1298 "Use this method if the temperature equivalence is important for you, "// &
1299 "e.g. if you want to compute some properties based on the occupations. "// &
1300 "If you use this method without interest in electronic temperature, "// &
1301 "it's suggested to use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
1302 "to ELECTRONIC_TEMPERATURE = 0. Note the forces and stress are consistent "// &
1303 "with the free energy and not with the extrapolated energy.", &
1304 "Energy window defined by the keyword WINDOW_SIZE.", &
1305 "Use a fixed list of occupations.", &
1306 "Gaussian broadening with width SIGMA; should work well in most cases. "// &
1307 "With this method you have to use extrapolated results from finite "// &
1308 "SIGMA results to SIGMA = 0, but usually this value would not be quite "// &
1309 "accurate without systematically reducing SIGMA. Note the forces and stress "// &
1310 "are consistent with the free energy and not with the extrapolated energy.", &
1311 "First-order Methfessel-Paxton distribution with width SIGMA. Don't "// &
1312 "use it for semiconductors and insulators because the partial "// &
1313 "occupancies can be unphysical and thus lead to wrong results.", &
1314 "Marzari-Vanderbilt cold smearing with width SIGMA."))
1315 CALL section_add_keyword(section, keyword)
1316 CALL keyword_release(keyword)
1317
1318 CALL keyword_create(keyword, __location__, &
1319 name="LIST", &
1320 description="A list of fractional occupations to use. Must match the number of states "// &
1321 "and sum up to the correct number of electrons", &
1322 repeats=.false., &
1323 n_var=-1, &
1324 type_of_var=real_t, &
1325 usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1326 CALL section_add_keyword(section, keyword)
1327 CALL keyword_release(keyword)
1328
1329 CALL keyword_create(keyword, __location__, &
1330 name="ELECTRONIC_TEMPERATURE", &
1331 variants=s2a("ELEC_TEMP", "TELEC"), &
1332 description="Electronic temperature used for Fermi-Dirac smearing.", &
1333 repeats=.false., &
1334 n_var=1, &
1335 type_of_var=real_t, &
1336 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1337 unit_str="K", &
1338 usage="ELECTRONIC_TEMPERATURE [K] 300")
1339 CALL section_add_keyword(section, keyword)
1340 CALL keyword_release(keyword)
1341
1342 CALL keyword_create(keyword, __location__, &
1343 name="EPS_FERMI_DIRAC", &
1344 description="Accuracy checks on occupation numbers use this as a tolerance", &
1345 repeats=.false., &
1346 n_var=1, &
1347 type_of_var=real_t, &
1348 default_r_val=1.0e-10_dp, &
1349 usage="EPS_FERMI_DIRAC 1.0E-6")
1350 CALL section_add_keyword(section, keyword)
1351 CALL keyword_release(keyword)
1352
1353 CALL keyword_create(keyword, __location__, &
1354 name="SIGMA", &
1355 description="Smearing width sigma (in energy units) in the case of "// &
1356 "Gaussian, Methfessel-Paxton or Marzari-Vanderbilt smearing.", &
1357 repeats=.false., &
1358 n_var=1, &
1359 type_of_var=real_t, &
1360 default_r_val=0.002_dp, &
1361 unit_str="au_e", &
1362 usage="SIGMA [eV] 0.2")
1363 CALL section_add_keyword(section, keyword)
1364 CALL keyword_release(keyword)
1365
1366 CALL keyword_create(keyword, __location__, &
1367 name="WINDOW_SIZE", &
1368 description="Size of the energy window centred at the Fermi level", &
1369 repeats=.false., &
1370 n_var=1, &
1371 type_of_var=real_t, &
1372 default_r_val=0.0_dp, &
1373 unit_str="au_e", &
1374 usage="WINDOW_SIZE [eV] 0.3")
1375 CALL section_add_keyword(section, keyword)
1376 CALL keyword_release(keyword)
1377
1378 CALL keyword_create(keyword, __location__, name="FIXED_MAGNETIC_MOMENT", &
1379 description="Imposed difference between the numbers of electrons of spin up "// &
1380 "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1381 "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1382 "number of spin up and spin down electrons.", &
1383 repeats=.false., &
1384 n_var=1, &
1385 type_of_var=real_t, &
1386 default_r_val=-100.0_dp, &
1387 usage="FIXED_MAGNETIC_MOMENT 1.5")
1388 CALL section_add_keyword(section, keyword)
1389 CALL keyword_release(keyword)
1390
1391 END SUBROUTINE create_smear_section
1392
1393! **************************************************************************************************
1394!> \brief Creates the input section for defining CDFT constraints.
1395!> \param section the section to create
1396! **************************************************************************************************
1397 SUBROUTINE create_cdft_control_section(section)
1398 TYPE(section_type), POINTER :: section
1399
1400 TYPE(keyword_type), POINTER :: keyword
1401 TYPE(section_type), POINTER :: group_section, print_key, subsection
1402
1403 NULLIFY (keyword, subsection, group_section, print_key)
1404
1405 cpassert(.NOT. ASSOCIATED(section))
1406 CALL section_create(section, __location__, name="CDFT", &
1407 description="Parameters needed to set up a constrained DFT calculation."// &
1408 " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1409 " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1410 " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1411 " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1412 repeats=.false., citations=[holmberg2017, holmberg2018])
1413
1414 NULLIFY (subsection, keyword)
1415 CALL create_outer_scf_section(subsection)
1416 CALL section_add_subsection(section, subsection)
1417 CALL section_release(subsection)
1418
1419 CALL create_becke_constraint_section(subsection)
1420 CALL section_add_subsection(section, subsection)
1421 CALL section_release(subsection)
1422
1423 CALL create_hirshfeld_constraint_section(subsection)
1424 CALL section_add_subsection(section, subsection)
1425 CALL section_release(subsection)
1426
1427 CALL keyword_create(keyword, __location__, name="TYPE_OF_CONSTRAINT", &
1428 description="Specifies the type of constraint used.", &
1429 usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1430 enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1431 enum_i_vals=[outer_scf_none, outer_scf_hirshfeld_constraint, &
1432 outer_scf_becke_constraint], &
1433 enum_desc=s2a("No constraint (disables section).", &
1434 "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1435 "Requires corresponding section. Not as extensively tested.", &
1436 "Becke constraint. Requires corresponding section."), &
1437 citations=[becke1988b], &
1438 default_i_val=outer_scf_none)
1439 CALL section_add_keyword(section, keyword)
1440 CALL keyword_release(keyword)
1441
1442 CALL keyword_create(keyword, __location__, name="STRENGTH", &
1443 description="Constraint force constants (Lagrange multipliers). "// &
1444 "Give one value per constraint group.", &
1445 type_of_var=real_t, n_var=-1, &
1446 default_r_val=0.0_dp)
1447 CALL section_add_keyword(section, keyword)
1448 CALL keyword_release(keyword)
1449
1450 CALL keyword_create(keyword, __location__, name="TARGET", &
1451 description="Constraint target values. Give one value per constraint group. "// &
1452 "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1453 "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1454 "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1455 "Note that core charges are not subtracted from the target value.", &
1456 usage="TARGET {real}", repeats=.false., &
1457 type_of_var=real_t, n_var=-1, &
1458 default_r_val=0.0_dp)
1459 CALL section_add_keyword(section, keyword)
1460 CALL keyword_release(keyword)
1461
1462 CALL keyword_create(keyword, __location__, name="ATOMIC_CHARGES", &
1463 description="Calculate atomic CDFT charges with selected weight function"// &
1464 " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1465 " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1466 " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1467 " default pw_pool max cache, calculation of atomic CDFT charges"// &
1468 " will prompt harmless warnings during deallocation of atomic grids.", &
1469 usage="ATOMIC_CHARGES", &
1470 default_l_val=.false., lone_keyword_l_val=.true.)
1471 CALL section_add_keyword(section, keyword)
1472 CALL keyword_release(keyword)
1473
1474 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_FILE_NAME", variants=["FRAGMENT_A_FILE"], &
1475 description="Name of the reference total electron density cube file for fragment A."// &
1476 " May include a path. The reference electron density needs to be outputted"// &
1477 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1478 usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1479 default_lc_val="fragment_a.cube")
1480 CALL section_add_keyword(section, keyword)
1481 CALL keyword_release(keyword)
1482
1483 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_FILE_NAME", variants=["FRAGMENT_B_FILE"], &
1484 description="Name of the reference total electron density cube file for fragment B."// &
1485 " May include a path. The reference electron density needs to be outputted"// &
1486 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1487 usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1488 default_lc_val="fragment_b.cube")
1489 CALL section_add_keyword(section, keyword)
1490 CALL keyword_release(keyword)
1491
1492 CALL keyword_create(keyword, __location__, name="FRAGMENT_A_SPIN_FILE", &
1493 variants=["FRAGMENT_A_SPIN_FILE_NAME"], &
1494 description="Name of the reference spin density cube file for fragment A."// &
1495 " May include a path. The reference spin density needs to be outputted"// &
1496 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1497 usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1498 default_lc_val="fragment_a_spin.cube")
1499 CALL section_add_keyword(section, keyword)
1500 CALL keyword_release(keyword)
1501
1502 CALL keyword_create(keyword, __location__, name="FRAGMENT_B_SPIN_FILE", &
1503 variants=["FRAGMENT_B_SPIN_FILE_NAME"], &
1504 description="Name of the reference spin density cube file for fragment B."// &
1505 " May include a path. The reference spin density needs to be outputted"// &
1506 " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1507 usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1508 default_lc_val="fragment_b_spin.cube")
1509 CALL section_add_keyword(section, keyword)
1510 CALL keyword_release(keyword)
1511
1512 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_A", &
1513 description="Logical which determines if the reference spin difference density "// &
1514 "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1515 "value, the fragment is constrained to have more alpha than beta electrons "// &
1516 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1517 "FLIP_FRAGMENT_B.", &
1518 usage="FLIP_FRAGMENT_A", &
1519 default_l_val=.false., lone_keyword_l_val=.true.)
1520 CALL section_add_keyword(section, keyword)
1521 CALL keyword_release(keyword)
1522
1523 CALL keyword_create(keyword, __location__, name="FLIP_FRAGMENT_B", &
1524 description="Logical which determines if the reference spin difference density "// &
1525 "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1526 "value, the fragment is constrained to have more alpha than beta electrons "// &
1527 "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1528 "FLIP_FRAGMENT_A.", &
1529 usage="FLIP_FRAGMENT_B", &
1530 default_l_val=.false., lone_keyword_l_val=.true.)
1531 CALL section_add_keyword(section, keyword)
1532 CALL keyword_release(keyword)
1533
1534 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
1535 description="Controls the printing of basic info about the method.", &
1536 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1537
1538 CALL section_create(subsection, __location__, name="WEIGHT_FUNCTION", &
1539 description="Controls the printing of cube files with "// &
1540 "the CDFT weight function(s). Intended for single-point testing. "// &
1541 "In multistep simulations, generated cube files are overwritten each step.", &
1542 n_keywords=1, n_subsections=0, repeats=.false.)
1543
1544 CALL keyword_create(keyword, __location__, name="STRIDE", &
1545 description="The stride (X,Y,Z) used to write the cube file "// &
1546 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1547 " 1 number valid for all components.", &
1548 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1549 CALL section_add_keyword(subsection, keyword)
1550 CALL keyword_release(keyword)
1551
1552 CALL section_add_subsection(print_key, subsection)
1553 CALL section_release(subsection)
1554
1555 CALL section_add_subsection(section, print_key)
1556 CALL section_release(print_key)
1557
1558 CALL section_create(group_section, __location__, name="ATOM_GROUP", &
1559 description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1560 "this section creates a new constraint.", &
1561 n_keywords=4, n_subsections=0, repeats=.true.)
1562
1563 CALL keyword_create(keyword, __location__, name="ATOMS", &
1564 description="Specifies the list of atoms that are included in the constraint group.", &
1565 usage="ATOMS {integer} {integer} .. {integer}", &
1566 n_var=-1, type_of_var=integer_t)
1567 CALL section_add_keyword(group_section, keyword)
1568 CALL keyword_release(keyword)
1569
1570 CALL keyword_create(keyword, __location__, name="COEFF", &
1571 description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1572 usage="COEFF 1.0 -1.0", repeats=.true., &
1573 type_of_var=real_t, n_var=-1)
1574 CALL section_add_keyword(group_section, keyword)
1575 CALL keyword_release(keyword)
1576
1577 CALL keyword_create(keyword, __location__, name="CONSTRAINT_TYPE ", &
1578 description="Determines what type of constraint to apply. ", &
1579 usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1580 enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1581 enum_i_vals=[cdft_charge_constraint, cdft_magnetization_constraint, &
1582 cdft_alpha_constraint, cdft_beta_constraint], &
1583 enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1584 "Magnetization density constraint (rho_alpha - rho_beta).", &
1585 "Alpha spin density constraint.", &
1586 "Beta spin density constraint."), &
1587 default_i_val=cdft_charge_constraint)
1588 CALL section_add_keyword(group_section, keyword)
1589 CALL keyword_release(keyword)
1590
1591 CALL keyword_create(keyword, __location__, name="FRAGMENT_CONSTRAINT", &
1592 description="Use a fragment based constraint. "// &
1593 "Takes as input the electron densities of two isolated fragments in the "// &
1594 "same geometry that they have in the full system. "// &
1595 "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1596 "For magnetization density constraints, additional files containing the spin difference "// &
1597 "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1598 "With this keyword active, the target value of the constraint is calculated from the "// &
1599 "the superposition of the isolated fragment densities. Supports only static calculations.", &
1600 usage="FRAGMENT_CONSTRAINT", &
1601 default_l_val=.false., lone_keyword_l_val=.true.)
1602 CALL section_add_keyword(group_section, keyword)
1603 CALL keyword_release(keyword)
1604
1605 CALL section_add_subsection(section, group_section)
1606 CALL section_release(group_section)
1607
1608 CALL section_create(group_section, __location__, name="DUMMY_ATOMS", &
1609 description="Define an extra group of atoms for which only atomic CDFT charges "// &
1610 "should be computed. The section cannot contain any constraint "// &
1611 "atoms that were included in section ATOM_GROUP.", &
1612 n_keywords=1, n_subsections=0, repeats=.true.)
1613
1614 CALL keyword_create(keyword, __location__, name="ATOMS", &
1615 description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1616 usage="ATOMS {integer} {integer} .. {integer}", &
1617 n_var=-1, type_of_var=integer_t)
1618 CALL section_add_keyword(group_section, keyword)
1619 CALL keyword_release(keyword)
1620
1621 CALL section_add_subsection(section, group_section)
1622 CALL section_release(group_section)
1623
1624 CALL keyword_create(keyword, __location__, name="REUSE_PRECOND", &
1625 description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1626 "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1627 "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1628 usage="REUSE_PRECOND yes", repeats=.false., n_var=1, &
1629 default_l_val=.false., lone_keyword_l_val=.true.)
1630 CALL section_add_keyword(section, keyword)
1631 CALL keyword_release(keyword)
1632
1633 CALL keyword_create(keyword, __location__, name="PRECOND_FREQ", &
1634 description="See REUSE_PRECOND.", &
1635 usage="PRECOND_FREQ {int}", default_i_val=0)
1636 CALL section_add_keyword(section, keyword)
1637 CALL keyword_release(keyword)
1638
1639 CALL keyword_create(keyword, __location__, name="MAX_REUSE", &
1640 description="Determines how many times a previously built preconditioner can be reused.", &
1641 usage="MAX_REUSE {int}", default_i_val=0)
1642 CALL section_add_keyword(section, keyword)
1643 CALL keyword_release(keyword)
1644
1645 CALL keyword_create(keyword, __location__, name="PURGE_HISTORY", &
1646 description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1647 " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1648 " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1649 " MD steps have passed since the last purge."// &
1650 " The counter is zeroed after each purge.", &
1651 usage="PURGE_HISTORY yes", repeats=.false., n_var=1, &
1652 default_l_val=.false., lone_keyword_l_val=.true.)
1653 CALL section_add_keyword(section, keyword)
1654 CALL keyword_release(keyword)
1655
1656 CALL keyword_create(keyword, __location__, name="PURGE_FREQ", &
1657 description="See PURGE_HISTORY.", &
1658 usage="PURGE_FREQ {int} ", default_i_val=1)
1659 CALL section_add_keyword(section, keyword)
1660 CALL keyword_release(keyword)
1661
1662 CALL keyword_create(keyword, __location__, name="PURGE_OFFSET", &
1663 description="See PURGE_HISTORY.", &
1664 usage="PURGE_OFFSET {int} ", default_i_val=1)
1665 CALL section_add_keyword(section, keyword)
1666 CALL keyword_release(keyword)
1667
1668 CALL keyword_create(keyword, __location__, name="COUNTER", &
1669 description="A counter to track the total number of energy evaluations. Needed by"// &
1670 " some optimizers to print information. Useful mainly for restarts.", &
1671 usage="COUNTER {int} ", default_i_val=0)
1672 CALL section_add_keyword(section, keyword)
1673 CALL keyword_release(keyword)
1674
1675 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1676 description="Precompute gradients due to constraint during"// &
1677 " initial formation of constraint and store them in memory. Does"// &
1678 " nothing if forces are not calculated.", &
1679 usage="IN_MEMORY", &
1680 default_l_val=.false., lone_keyword_l_val=.true.)
1681 CALL section_add_keyword(section, keyword)
1682 CALL keyword_release(keyword)
1683
1684 END SUBROUTINE create_cdft_control_section
1685
1686! **************************************************************************************************
1687!> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1688!> \param section the section to create
1689! **************************************************************************************************
1690 SUBROUTINE create_hirshfeld_constraint_section(section)
1691 TYPE(section_type), POINTER :: section
1692
1693 TYPE(keyword_type), POINTER :: keyword
1694
1695 NULLIFY (keyword)
1696
1697 cpassert(.NOT. ASSOCIATED(section))
1698 CALL section_create(section, __location__, name="HIRSHFELD_CONSTRAINT", &
1699 description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1700 n_keywords=11, n_subsections=0, repeats=.false.)
1701
1702 CALL keyword_create(keyword, __location__, name="SHAPE_FUNCTION", &
1703 description="Type of shape function used for Hirshfeld partitioning.", &
1704 usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.false., n_var=1, &
1705 default_i_val=shape_function_gaussian, &
1706 enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1707 enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1708 "Atomic density expanded in terms of multiple Gaussians."), &
1709 enum_i_vals=[shape_function_gaussian, shape_function_density])
1710 CALL section_add_keyword(section, keyword)
1711 CALL keyword_release(keyword)
1712
1713 CALL keyword_create(keyword, __location__, name="GAUSSIAN_SHAPE", &
1714 description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1715 usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1716 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1717 enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1718 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1719 " 1.0_dp radius for elements with a radius larger than this value.", &
1720 "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1721 "Use van der Waals radii to construct Gaussians.", &
1722 "Use covalent radii to construct Gaussians.", &
1723 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1724 default_i_val=radius_default)
1725 CALL section_add_keyword(section, keyword)
1726 CALL keyword_release(keyword)
1727
1728 CALL keyword_create(keyword, __location__, name="GAUSSIAN_RADIUS", &
1729 description="Radius parameter controlling the creation of Gaussians.", &
1730 usage="GAUSSIAN_RADIUS <REAL>", &
1731 unit_str="angstrom", &
1732 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1733 type_of_var=real_t, n_var=1)
1734 CALL section_add_keyword(section, keyword)
1735 CALL keyword_release(keyword)
1736
1737 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1738 description="Defines custom radii to setup the spherical Gaussians. "// &
1739 "Give one value per element in the same order as they "// &
1740 "appear in the input coordinates.", &
1741 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1742 unit_str="angstrom", &
1743 type_of_var=real_t, n_var=-1)
1744 CALL section_add_keyword(section, keyword)
1745 CALL keyword_release(keyword)
1746
1747 CALL keyword_create(keyword, __location__, name="USE_BOHR", &
1748 description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1749 "Gaussian than without unit conversion.", &
1750 usage="USE_BOHR .TRUE.", &
1751 default_l_val=.false., lone_keyword_l_val=.true.)
1752 CALL section_add_keyword(section, keyword)
1753 CALL keyword_release(keyword)
1754
1755 CALL keyword_create(keyword, __location__, name="PRINT_DENSITY", &
1756 description="Logical to control printing of Hirshfeld densities to .cube file.", &
1757 usage="PRINT_DENSITY TRUE", &
1758 default_l_val=.false., lone_keyword_l_val=.true.)
1759 CALL section_add_keyword(section, keyword)
1760 CALL keyword_release(keyword)
1761
1762 CALL keyword_create(keyword, __location__, name="ATOMS_MEMORY", &
1763 description="Number of atomic gradients to store in memory.", &
1764 usage="ATOMS_MEMORY", &
1765 n_var=1, type_of_var=integer_t, &
1766 default_i_val=80)
1767 CALL section_add_keyword(section, keyword)
1768 CALL keyword_release(keyword)
1769
1770 CALL keyword_create(keyword, __location__, name="USE_ATOMIC_CUTOFF", &
1771 description="Logical to control use of ATOMIC_CUTOFF.", &
1772 usage="USE_ATOMIC_CUTOFF TRUE", &
1773 default_l_val=.true., lone_keyword_l_val=.true.)
1774 CALL section_add_keyword(section, keyword)
1775 CALL keyword_release(keyword)
1776
1777 CALL keyword_create(keyword, __location__, name="EPS_CUTOFF", &
1778 description="Numerical cutoff for calculation of weight function.", &
1779 usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1780 CALL section_add_keyword(section, keyword)
1781 CALL keyword_release(keyword)
1782
1783 CALL keyword_create(keyword, __location__, name="ATOMIC_CUTOFF", &
1784 description="Numerical cutoff for calculation of Hirshfeld densities.", &
1785 usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1786 CALL section_add_keyword(section, keyword)
1787 CALL keyword_release(keyword)
1788
1789 END SUBROUTINE create_hirshfeld_constraint_section
1790
1791! **************************************************************************************************
1792!> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1793!> \param section the section to create
1794! **************************************************************************************************
1795 SUBROUTINE create_becke_constraint_section(section)
1796 TYPE(section_type), POINTER :: section
1797
1798 TYPE(keyword_type), POINTER :: keyword
1799
1800 NULLIFY (keyword)
1801 cpassert(.NOT. ASSOCIATED(section))
1802 CALL section_create(section, __location__, name="BECKE_CONSTRAINT", &
1803 description="Define settings influencing the construction of the Becke weight function.", &
1804 n_keywords=13, repeats=.false., citations=[becke1988b])
1805
1806 CALL keyword_create(keyword, __location__, name="ADJUST_SIZE", &
1807 description="Adjust Becke cell boundaries with atomic"// &
1808 " radii to generate a heteronuclear cutoff profile. These"// &
1809 " radii are defined with the keyword ATOMIC_RADII.", &
1810 usage="ADJUST_SIZE", &
1811 default_l_val=.false., lone_keyword_l_val=.true.)
1812 CALL section_add_keyword(section, keyword)
1813 CALL keyword_release(keyword)
1814
1815 CALL keyword_create(keyword, __location__, name="ATOMIC_RADII", &
1816 description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1817 " Give one value per element in the same order as they"// &
1818 " appear in the input coordinates.", &
1819 usage="ATOMIC_RADII {real} {real} {real}", repeats=.false., &
1820 unit_str="angstrom", &
1821 type_of_var=real_t, n_var=-1)
1822 CALL section_add_keyword(section, keyword)
1823 CALL keyword_release(keyword)
1824
1825 CALL keyword_create(keyword, __location__, name="SHOULD_SKIP", &
1826 description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1827 "move directly to next grid point, thus saving computational resources.", &
1828 usage="SHOULD_SKIP", &
1829 default_l_val=.false., lone_keyword_l_val=.true.)
1830 CALL section_add_keyword(section, keyword)
1831 CALL keyword_release(keyword)
1832
1833 CALL keyword_create(keyword, __location__, name="CAVITY_CONFINE", &
1834 description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1835 "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1836 usage="CAVITY_CONFINE", &
1837 default_l_val=.false., lone_keyword_l_val=.true.)
1838 CALL section_add_keyword(section, keyword)
1839 CALL keyword_release(keyword)
1840
1841 CALL keyword_create(keyword, __location__, name="CAVITY_SHAPE", &
1842 description="Specifies the type of Gaussian cavity used.", &
1843 usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1844 enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1845 enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1846 enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1847 " 1.0_dp radius for elements with a radius larger than this value.", &
1848 "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1849 "Use van der Waals radii to construct Gaussians.", &
1850 "Use covalent radii to construct Gaussians.", &
1851 "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1852 default_i_val=radius_default)
1853 CALL section_add_keyword(section, keyword)
1854 CALL keyword_release(keyword)
1855
1856 CALL keyword_create(keyword, __location__, name="CAVITY_USE_BOHR", &
1857 description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1858 " confinement cavity than without unit conversion.", &
1859 usage="CAVITY_USE_BOHR TRUE", &
1860 default_l_val=.false., lone_keyword_l_val=.true.)
1861 CALL section_add_keyword(section, keyword)
1862 CALL keyword_release(keyword)
1863
1864 CALL keyword_create(keyword, __location__, name="CAVITY_PRINT", &
1865 description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1866 " are hardcoded.", &
1867 usage="CAVITY_PRINT", &
1868 default_l_val=.false., lone_keyword_l_val=.true.)
1869 CALL section_add_keyword(section, keyword)
1870 CALL keyword_release(keyword)
1871
1872 CALL keyword_create(keyword, __location__, name="CAVITY_RADIUS", &
1873 description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1874 usage="CAVITY_RADIUS <REAL>", &
1875 unit_str="angstrom", &
1876 default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1877 type_of_var=real_t, n_var=1)
1878 CALL section_add_keyword(section, keyword)
1879 CALL keyword_release(keyword)
1880
1881 CALL keyword_create(keyword, __location__, name="EPS_CAVITY", &
1882 description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1883 " density falls below the threshold are ignored.", &
1884 usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1885 CALL section_add_keyword(section, keyword)
1886 CALL keyword_release(keyword)
1887
1888 CALL keyword_create(keyword, __location__, name="CUTOFF_TYPE", &
1889 description="Specifies the type of cutoff used when building the Becke weight function.", &
1890 usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1891 enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1892 enum_i_vals=[becke_cutoff_global, becke_cutoff_element], &
1893 enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1894 "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1895 default_i_val=becke_cutoff_global)
1896 CALL section_add_keyword(section, keyword)
1897 CALL keyword_release(keyword)
1898
1899 CALL keyword_create(keyword, __location__, name="GLOBAL_CUTOFF", &
1900 description="Parameter used to select which atoms contribute to the"// &
1901 " weight function at each real space grid point.", &
1902 usage="GLOBAL_CUTOFF <REAL>", &
1903 unit_str="angstrom", &
1904 default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1905 type_of_var=real_t, n_var=1)
1906 CALL section_add_keyword(section, keyword)
1907 CALL keyword_release(keyword)
1908
1909 CALL keyword_create(keyword, __location__, name="ELEMENT_CUTOFF", &
1910 description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1911 " weight function at each real space grid point. Give one value per element in the same"// &
1912 " order as they appear in the coordinates.", &
1913 usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.false., &
1914 unit_str="angstrom", &
1915 type_of_var=real_t, n_var=-1)
1916 CALL section_add_keyword(section, keyword)
1917 CALL keyword_release(keyword)
1918
1919 CALL keyword_create(keyword, __location__, name="IN_MEMORY", &
1920 description="Precompute gradients due to Becke constraint during"// &
1921 " initial formation of constraint and store them in memory. Useful"// &
1922 " in combination with confinement, memory intensive otherwise. Does"// &
1923 " nothing if forces are not calculated.", &
1924 usage="IN_MEMORY", &
1925 default_l_val=.false., lone_keyword_l_val=.true.)
1926 CALL section_add_keyword(section, keyword)
1927 CALL keyword_release(keyword)
1928
1929 END SUBROUTINE create_becke_constraint_section
1930
1931! **************************************************************************************************
1932!> \brief creates the input section for parameters related to CDFT specific optimizers
1933!> \param section the section to be created
1934!> \par History
1935!> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1936!> \author Nico Holmberg
1937! **************************************************************************************************
1938 SUBROUTINE create_cdft_opt_section(section)
1939 TYPE(section_type), POINTER :: section
1940
1941 TYPE(keyword_type), POINTER :: keyword
1942
1943 cpassert(.NOT. ASSOCIATED(section))
1944 CALL section_create(section, __location__, name="CDFT_OPT", &
1945 description="Parameters controlling optimization methods that are compatible "// &
1946 "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1947 "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1948 "section.", &
1949 n_keywords=10, n_subsections=0, repeats=.false.)
1950
1951 NULLIFY (keyword)
1952
1953 CALL keyword_create(keyword, __location__, name="BROYDEN_TYPE", &
1954 description="Specifies the Broyden optimizer variant to use.", &
1955 usage="BROYDEN_TYPE BT1", &
1956 default_i_val=broyden_type_1, &
1957 enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1958 "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1959 enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1960 " is built from MD history if available. Otherwise switches to SD for one"// &
1961 " SCF iteration until a Jacobian can be built from the SCF history.", &
1962 "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1963 "Requires a CDFT SCF procedure to be active.", &
1964 "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1965 "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1966 "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1967 "(see optimizer NEWTON_LS).", &
1968 "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1969 "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1970 "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1971 enum_i_vals=[broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1972 broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1973 broyden_type_2_ls, broyden_type_2_explicit_ls])
1974 CALL section_add_keyword(section, keyword)
1975 CALL keyword_release(keyword)
1976
1977 CALL keyword_create(keyword, __location__, name="JACOBIAN_TYPE", &
1978 description="Finite difference method used to calculate the inverse Jacobian "// &
1979 "needed by some optimizers. Compatible only with CDFT constraints.", &
1980 usage="JACOBIAN_TYPE FD1", &
1981 default_i_val=jacobian_fd1, &
1982 enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1983 enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1984 "First order backward difference (one extra energy evaluation per constraint).", &
1985 "Second order forward difference (two extra energy evaluations per constraint).", &
1986 "Second order backward difference (two extra energy evaluations per constraint).", &
1987 "First order central difference (two extra energy evaluations per constraint)."), &
1988 enum_i_vals=[jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1989 jacobian_fd2_backward, jacobian_fd1_central])
1990 CALL section_add_keyword(section, keyword)
1991 CALL keyword_release(keyword)
1992
1993 CALL keyword_create(keyword, __location__, name="JACOBIAN_STEP", &
1994 description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1995 "Expects one value for all constraints, or one value per constraint.", &
1996 usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0e-3_dp)
1997 CALL section_add_keyword(section, keyword)
1998 CALL keyword_release(keyword)
1999
2000 CALL keyword_create(keyword, __location__, name="JACOBIAN_FREQ", &
2001 description="Defines parameters that control how often the explicit Jacobian is built,"// &
2002 " which is needed by some optimizers. Expects two values. The first value"// &
2003 " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
2004 " whereas the latter how many MD steps. The values can be zero (meaning never"// &
2005 " rebuild) or positive. Both values cannot be zero.", &
2006 usage="JACOBIAN_FREQ 1 1", n_var=2, &
2007 default_i_vals=[1, 1], type_of_var=integer_t)
2008 CALL section_add_keyword(section, keyword)
2009 CALL keyword_release(keyword)
2010
2011 CALL keyword_create(keyword, __location__, name="JACOBIAN_RESTART", &
2012 description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
2013 usage="JACOBIAN_RESTART TRUE", &
2014 default_l_val=.false., lone_keyword_l_val=.true.)
2015 CALL section_add_keyword(section, keyword)
2016 CALL keyword_release(keyword)
2017
2018 CALL keyword_create(keyword, __location__, name="JACOBIAN_VECTOR", &
2019 description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
2020 "Expects n^2 values where n is the total number of constraints. "// &
2021 "The matrix should be given in row major order.", &
2022 usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
2023 CALL section_add_keyword(section, keyword)
2024 CALL keyword_release(keyword)
2025
2026 CALL keyword_create(keyword, __location__, name="MAX_LS", &
2027 description="The maximum number of backtracking line search steps to perform.", &
2028 usage="MAX_LS 5", default_i_val=5)
2029 CALL section_add_keyword(section, keyword)
2030 CALL keyword_release(keyword)
2031
2032 CALL keyword_create(keyword, __location__, name="FACTOR_LS", &
2033 description="Control parameter for backtracking line search. The step size is reduced by "// &
2034 "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
2035 usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
2036 CALL section_add_keyword(section, keyword)
2037 CALL keyword_release(keyword)
2038
2039 CALL keyword_create(keyword, __location__, name="CONTINUE_LS", &
2040 description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2041 "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2042 "line search procedure on the first step that the gradient decreases.", &
2043 usage="CONTINUE_LS TRUE", &
2044 default_l_val=.false., lone_keyword_l_val=.true.)
2045 CALL section_add_keyword(section, keyword)
2046 CALL keyword_release(keyword)
2047
2048 END SUBROUTINE create_cdft_opt_section
2049
2050! **************************************************************************************************
2051!> \brief Create CP2K input section for the grand canonical ensemble DFT
2052!> \param section ...
2053!> \date
2054!> \author Ziwei Chai
2055!> \version 1.0
2056! **************************************************************************************************
2057 SUBROUTINE create_gce_section(section)
2058
2059 TYPE(section_type), POINTER :: section
2060
2061 TYPE(keyword_type), POINTER :: keyword
2062
2063 cpassert(.NOT. ASSOCIATED(section))
2064
2065 CALL section_create(section, __location__, &
2066 name="GCE", &
2067 description="Define the settings of the grand canonical ensemble DFT", &
2068 n_keywords=3, &
2069 n_subsections=0, &
2070 repeats=.false.)
2071
2072 NULLIFY (keyword)
2073
2074 CALL keyword_create(keyword, __location__, &
2075 name="_SECTION_PARAMETERS_", &
2076 description="Controls the activation of grand canonical ensemble DFT", &
2077 usage="&GCE ON", &
2078 default_l_val=.false., &
2079 lone_keyword_l_val=.true.)
2080 CALL section_add_keyword(section, keyword)
2081 CALL keyword_release(keyword)
2082
2083 CALL keyword_create(keyword, __location__, &
2084 name="TARGET_WORKFUNCTION", &
2085 description="The user input target work function of the symmetric slab model", &
2086 repeats=.false., &
2087 n_var=1, &
2088 type_of_var=real_t, &
2089 default_r_val=0.16_dp, &
2090 unit_str="au_e", &
2091 usage="TARGET_WORKFUNCTION [eV] 0.16")
2092 CALL section_add_keyword(section, keyword)
2093 CALL keyword_release(keyword)
2094
2095 CALL keyword_create(keyword, __location__, &
2096 name="MIXING_COEF", &
2097 description="The proportion of the target work function mixed with the "// &
2098 "work function of the previous SCF iteration", &
2099 repeats=.false., &
2100 n_var=1, &
2101 type_of_var=real_t, &
2102 default_r_val=0.3_dp, &
2103 usage="MIXING_COEF 0.3")
2104 CALL section_add_keyword(section, keyword)
2105 CALL keyword_release(keyword)
2106
2107 END SUBROUTINE create_gce_section
2108
2109END MODULE input_cp2k_scf
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vandevondele2003
integer, save, public vandevondele2003
Definition bibliography.F:36
bibliography::holmberg2017
integer, save, public holmberg2017
Definition bibliography.F:36
bibliography::vandevondele2005a
integer, save, public vandevondele2005a
Definition bibliography.F:36
bibliography::schiffmann2015
integer, save, public schiffmann2015
Definition bibliography.F:36
bibliography::weber2008
integer, save, public weber2008
Definition bibliography.F:36
bibliography::holmberg2018
integer, save, public holmberg2018
Definition bibliography.F:36
bibliography::becke1988b
integer, save, public becke1988b
Definition bibliography.F:36
bibliography::stewart1982
integer, save, public stewart1982
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1149
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::jacobian_fd1_central
integer, parameter, public jacobian_fd1_central
Definition input_constants.F:779
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:923
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:207
input_constants::mopac_guess
integer, parameter, public mopac_guess
Definition input_constants.F:207
input_constants::ls_adapt
integer, parameter, public ls_adapt
Definition input_constants.F:525
input_constants::radius_vdw
integer, parameter, public radius_vdw
Definition input_constants.F:658
input_constants::outer_scf_optimizer_sd
integer, parameter, public outer_scf_optimizer_sd
Definition input_constants.F:759
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:201
input_constants::ot_chol_irac
integer, parameter, public ot_chol_irac
Definition input_constants.F:524
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:798
input_constants::broyden_type_2_explicit_ls
integer, parameter, public broyden_type_2_explicit_ls
Definition input_constants.F:769
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:798
input_constants::outer_scf_optimizer_bisect
integer, parameter, public outer_scf_optimizer_bisect
Definition input_constants.F:759
input_constants::outer_scf_optimizer_secant
integer, parameter, public outer_scf_optimizer_secant
Definition input_constants.F:759
input_constants::smear_energy_window
integer, parameter, public smear_energy_window
Definition input_constants.F:923
input_constants::ls_3pnt
integer, parameter, public ls_3pnt
Definition input_constants.F:525
input_constants::diag_block_krylov
integer, parameter, public diag_block_krylov
Definition input_constants.F:539
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:790
input_constants::outer_scf_cdft_constraint
integer, parameter, public outer_scf_cdft_constraint
Definition input_constants.F:750
input_constants::broyden_type_1_explicit
integer, parameter, public broyden_type_1_explicit
Definition input_constants.F:769
input_constants::no_guess
integer, parameter, public no_guess
Definition input_constants.F:207
input_constants::broyden_type_2_ls
integer, parameter, public broyden_type_2_ls
Definition input_constants.F:769
input_constants::jacobian_fd2
integer, parameter, public jacobian_fd2
Definition input_constants.F:779
input_constants::broyden_type_1
integer, parameter, public broyden_type_1
Definition input_constants.F:769
input_constants::radius_default
integer, parameter, public radius_default
Definition input_constants.F:658
input_constants::outer_scf_optimizer_broyden
integer, parameter, public outer_scf_optimizer_broyden
Definition input_constants.F:759
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:207
input_constants::broyden_type_1_explicit_ls
integer, parameter, public broyden_type_1_explicit_ls
Definition input_constants.F:769
input_constants::ot_algo_irac
integer, parameter, public ot_algo_irac
Definition input_constants.F:523
input_constants::outer_scf_basis_center_opt
integer, parameter, public outer_scf_basis_center_opt
Definition input_constants.F:750
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:201
input_constants::broyden_type_2_explicit
integer, parameter, public broyden_type_2_explicit
Definition input_constants.F:769
input_constants::outer_scf_s2_constraint
integer, parameter, public outer_scf_s2_constraint
Definition input_constants.F:750
input_constants::ot_algo_taylor_or_diag
integer, parameter, public ot_algo_taylor_or_diag
Definition input_constants.F:523
input_constants::ot_poly_irac
integer, parameter, public ot_poly_irac
Definition input_constants.F:524
input_constants::history_guess
integer, parameter, public history_guess
Definition input_constants.F:207
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:201
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:798
input_constants::smear_list
integer, parameter, public smear_list
Definition input_constants.F:923
input_constants::jacobian_fd1
integer, parameter, public jacobian_fd1
Definition input_constants.F:779
input_constants::broyden_type_2
integer, parameter, public broyden_type_2
Definition input_constants.F:769
input_constants::ot_mini_cg
integer, parameter, public ot_mini_cg
Definition input_constants.F:522
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:527
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:201
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:809
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:201
input_constants::ot_mini_diis
integer, parameter, public ot_mini_diis
Definition input_constants.F:522
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:539
input_constants::outer_scf_ddapc_constraint
integer, parameter, public outer_scf_ddapc_constraint
Definition input_constants.F:750
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:534
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:750
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:658
input_constants::random_guess
integer, parameter, public random_guess
Definition input_constants.F:207
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:527
input_constants::smear_gaussian
integer, parameter, public smear_gaussian
Definition input_constants.F:923
input_constants::ot_precond_solver_inv_chol
integer, parameter, public ot_precond_solver_inv_chol
Definition input_constants.F:534
input_constants::shape_function_density
integer, parameter, public shape_function_density
Definition input_constants.F:654
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:750
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:658
input_constants::jacobian_fd1_backward
integer, parameter, public jacobian_fd1_backward
Definition input_constants.F:779
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:527
input_constants::jacobian_fd2_backward
integer, parameter, public jacobian_fd2_backward
Definition input_constants.F:779
input_constants::ls_2pnt
integer, parameter, public ls_2pnt
Definition input_constants.F:525
input_constants::smear_mv
integer, parameter, public smear_mv
Definition input_constants.F:923
input_constants::ls_none
integer, parameter, public ls_none
Definition input_constants.F:525
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:527
input_constants::ot_lwdn_irac
integer, parameter, public ot_lwdn_irac
Definition input_constants.F:524
input_constants::diag_filter_matrix
integer, parameter, public diag_filter_matrix
Definition input_constants.F:539
input_constants::ls_gold
integer, parameter, public ls_gold
Definition input_constants.F:525
input_constants::sparse_guess
integer, parameter, public sparse_guess
Definition input_constants.F:207
input_constants::diag_block_davidson
integer, parameter, public diag_block_davidson
Definition input_constants.F:539
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:654
input_constants::radius_single
integer, parameter, public radius_single
Definition input_constants.F:658
input_constants::outer_scf_optimizer_newton_ls
integer, parameter, public outer_scf_optimizer_newton_ls
Definition input_constants.F:759
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:159
input_constants::outer_scf_optimizer_none
integer, parameter, public outer_scf_optimizer_none
Definition input_constants.F:759
input_constants::outer_scf_optimizer_newton
integer, parameter, public outer_scf_optimizer_newton
Definition input_constants.F:759
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:809
input_constants::outer_scf_none
integer, parameter, public outer_scf_none
Definition input_constants.F:750
input_constants::diag_standard
integer, parameter, public diag_standard
Definition input_constants.F:539
input_constants::smear_mp
integer, parameter, public smear_mp
Definition input_constants.F:923
input_constants::becke_cutoff_global
integer, parameter, public becke_cutoff_global
Definition input_constants.F:790
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:798
input_constants::broyden_type_1_ls
integer, parameter, public broyden_type_1_ls
Definition input_constants.F:769
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:207
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:527
input_constants::ot_mini_broyden
integer, parameter, public ot_mini_broyden
Definition input_constants.F:522
input_constants::ot_precond_solver_update
integer, parameter, public ot_precond_solver_update
Definition input_constants.F:534
input_constants::outer_scf_optimizer_diis
integer, parameter, public outer_scf_optimizer_diis
Definition input_constants.F:759
input_constants::ot_mini_sd
integer, parameter, public ot_mini_sd
Definition input_constants.F:522
input_constants::numerical
integer, parameter, public numerical
Definition input_constants.F:159
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:527
input_constants::ot_precond_solver_direct
integer, parameter, public ot_precond_solver_direct
Definition input_constants.F:534
input_constants::eht_guess
integer, parameter, public eht_guess
Definition input_constants.F:207
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:86
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:1398
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:440
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:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::create_mixing_section
subroutine, public create_mixing_section(section, ls_scf)
Create CP2K input section for the mixing of the density matrix to be used only with diagonalization m...
Definition qs_density_mixing_types.F:477
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