Line data Source code
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 : ! **************************************************************************************************
15 : MODULE 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 :
78 : CONTAINS
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 22470 : 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 22470 : NULLIFY (print_key)
92 :
93 22470 : CPASSERT(.NOT. ASSOCIATED(section))
94 : CALL section_create(section, __LOCATION__, name="scf", &
95 : description="Parameters needed to perform an SCF run.", &
96 22470 : n_keywords=18, n_subsections=7, repeats=.FALSE.)
97 :
98 22470 : NULLIFY (subsection)
99 :
100 22470 : CALL create_ot_section(subsection)
101 22470 : CALL section_add_subsection(section, subsection)
102 22470 : CALL section_release(subsection)
103 :
104 22470 : CALL create_diagonalization_section(subsection)
105 22470 : CALL section_add_subsection(section, subsection)
106 22470 : CALL section_release(subsection)
107 :
108 22470 : CALL create_outer_scf_section(subsection)
109 22470 : CALL section_add_subsection(section, subsection)
110 22470 : CALL section_release(subsection)
111 :
112 22470 : CALL create_smear_section(subsection)
113 22470 : CALL section_add_subsection(section, subsection)
114 22470 : CALL section_release(subsection)
115 :
116 22470 : CALL create_mixing_section(subsection)
117 22470 : CALL section_add_subsection(section, subsection)
118 22470 : CALL section_release(subsection)
119 :
120 22470 : CALL create_mom_section(subsection)
121 22470 : CALL section_add_subsection(section, subsection)
122 22470 : CALL section_release(subsection)
123 :
124 22470 : NULLIFY (keyword)
125 :
126 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LUMO", &
127 : variants=["MAX_ITER_LUMOS"], &
128 : description="Maximum number of iterations for the calculation of the LUMO energies "// &
129 : "with the OT eigensolver.", &
130 44940 : usage="MAX_ITER_LUMO 100", default_i_val=299)
131 22470 : CALL section_add_keyword(section, keyword)
132 22470 : CALL keyword_release(keyword)
133 :
134 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LUMO", &
135 : variants=["EPS_LUMOS"], &
136 : description="Target accuracy for the calculation of the LUMO energies with the OT eigensolver.", &
137 44940 : usage="EPS_LUMO 1.0E-6", default_r_val=1.0E-5_dp)
138 22470 : CALL section_add_keyword(section, keyword)
139 22470 : CALL keyword_release(keyword)
140 :
141 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
142 : description="Maximum number of SCF iteration to be performed for one optimization", &
143 22470 : usage="MAX_SCF 200", default_i_val=50)
144 22470 : CALL section_add_keyword(section, keyword)
145 22470 : CALL keyword_release(keyword)
146 :
147 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_HISTORY", variants=["MAX_SCF_HIST"], &
148 : description="Maximum number of SCF iterations after the history pipeline is filled", &
149 44940 : usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
150 22470 : CALL section_add_keyword(section, keyword)
151 22470 : CALL keyword_release(keyword)
152 :
153 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
154 : variants=["MAX_DIIS_BUFFER_SIZE"], &
155 : description="Maximum number of DIIS vectors to be used", &
156 44940 : usage="MAX_DIIS 3", default_i_val=4)
157 22470 : CALL section_add_keyword(section, keyword)
158 22470 : CALL keyword_release(keyword)
159 :
160 : CALL keyword_create(keyword, __LOCATION__, name="LEVEL_SHIFT", &
161 : variants=["LSHIFT"], &
162 : description="Use level shifting to improve convergence", &
163 : unit_str="au_e", &
164 : usage="LEVEL_SHIFT 0.1", &
165 44940 : default_r_val=0.0_dp)
166 22470 : CALL section_add_keyword(section, keyword)
167 22470 : CALL keyword_release(keyword)
168 :
169 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
170 : description="Target accuracy for the SCF convergence.", &
171 22470 : usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
172 22470 : CALL section_add_keyword(section, keyword)
173 22470 : CALL keyword_release(keyword)
174 :
175 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF_HISTORY", variants=["EPS_SCF_HIST"], &
176 : description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
177 44940 : usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
178 22470 : CALL section_add_keyword(section, keyword)
179 22470 : CALL keyword_release(keyword)
180 :
181 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
182 : description="If the cholesky method should be used for computing "// &
183 : "the inverse of S, and in this case calling which Lapack routines", &
184 : usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
185 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
186 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
187 : "Reduce is replaced by two restore", &
188 : "Restore uses operator multiply by inverse of the triangular matrix", &
189 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
190 22470 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
191 22470 : CALL section_add_keyword(section, keyword)
192 22470 : CALL keyword_release(keyword)
193 :
194 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
195 : description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
196 22470 : usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
197 22470 : CALL section_add_keyword(section, keyword)
198 22470 : CALL keyword_release(keyword)
199 :
200 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", &
201 : description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// &
202 : " Default for OT/DIIS is never to switch.", &
203 22470 : usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
204 22470 : CALL section_add_keyword(section, keyword)
205 22470 : CALL keyword_release(keyword)
206 :
207 : CALL keyword_create( &
208 : keyword, __LOCATION__, name="SCF_GUESS", &
209 : description="Change the initial guess for the wavefunction.", &
210 : usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
211 : enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
212 : "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
213 : enum_desc=s2a("Generate an atomic density using the atomic code and internal default values", &
214 : "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
215 : "Use random wavefunction coefficients.", &
216 : "Diagonalize the core hamiltonian for an initial guess.", &
217 : "Extrapolated from previous RESTART files.", &
218 : "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
219 : "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
220 : "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
221 : "Skip initial guess (only for non-self consistent methods)."), &
222 : enum_i_vals=[atomic_guess, restart_guess, random_guess, core_guess, &
223 22470 : history_guess, mopac_guess, eht_guess, sparse_guess, no_guess])
224 22470 : CALL section_add_keyword(section, keyword)
225 22470 : CALL keyword_release(keyword)
226 :
227 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCK", &
228 : description="sets the number of rows in a scalapack block", &
229 22470 : usage="NROW_BLOCK 31", default_i_val=32)
230 22470 : CALL section_add_keyword(section, keyword)
231 22470 : CALL keyword_release(keyword)
232 :
233 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", &
234 : description="Sets the number of columns in a scalapack block", &
235 22470 : usage="NCOL_BLOCK 31", default_i_val=32)
236 22470 : CALL section_add_keyword(section, keyword)
237 22470 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
240 : description="Number of additional MOS added for each spin. Use -1 to add all available. "// &
241 : "alpha/beta spin can be specified independently (if spin-polarized calculation requested).", &
242 22470 : usage="ADDED_MOS", default_i_val=0, n_var=-1)
243 22470 : CALL section_add_keyword(section, keyword)
244 22470 : CALL keyword_release(keyword)
245 :
246 : CALL keyword_create(keyword, __LOCATION__, &
247 : name="ROKS_SCHEME", &
248 : description="Selects the ROKS scheme when ROKS is applied.", &
249 : usage="ROKS_SCHEME HIGH-SPIN", &
250 : repeats=.FALSE., &
251 : n_var=1, &
252 : enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
253 : enum_i_vals=[general_roks, high_spin_roks], &
254 22470 : default_i_val=high_spin_roks)
255 22470 : CALL section_add_keyword(section, keyword)
256 22470 : CALL keyword_release(keyword)
257 :
258 : CALL keyword_create(keyword, __LOCATION__, &
259 : name="ROKS_F", &
260 : variants=["F_ROKS"], &
261 : description="Allows to define the parameter f for the "// &
262 : "general ROKS scheme.", &
263 : usage="ROKS_F 1/2", &
264 : repeats=.FALSE., &
265 : n_var=1, &
266 : type_of_var=real_t, &
267 44940 : default_r_val=0.5_dp)
268 22470 : CALL section_add_keyword(section, keyword)
269 22470 : CALL keyword_release(keyword)
270 :
271 : CALL keyword_create(keyword, __LOCATION__, &
272 : name="ROKS_PARAMETERS", &
273 : variants=["ROKS_PARAMETER"], &
274 : description="Allows to define all parameters for the high-spin "// &
275 : "ROKS scheme explicitly. "// &
276 : "The full set of 6 parameters has to be specified "// &
277 : "in the order acc, bcc, aoo, boo, avv, bvv", &
278 : usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
279 : repeats=.FALSE., &
280 : n_var=6, &
281 : type_of_var=real_t, &
282 44940 : default_r_vals=[-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp])
283 22470 : CALL section_add_keyword(section, keyword)
284 22470 : CALL keyword_release(keyword)
285 :
286 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
287 : description="If true, only a warning is issued if an SCF "// &
288 : "iteration has not converged. By default, a run is aborted "// &
289 : "if the required convergence criteria have not been achieved.", &
290 : usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
291 : default_l_val=.FALSE., &
292 22470 : lone_keyword_l_val=.TRUE.)
293 22470 : CALL section_add_keyword(section, keyword)
294 22470 : CALL keyword_release(keyword)
295 :
296 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_SCF_CALCULATION", &
297 : description="Request a SCF type solution even for nonSCF methods. ", &
298 : usage="FORCE_SCF_CALCULATION logical_value", &
299 : default_l_val=.FALSE., &
300 22470 : lone_keyword_l_val=.TRUE.)
301 22470 : CALL section_add_keyword(section, keyword)
302 22470 : CALL keyword_release(keyword)
303 :
304 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
305 22470 : description="Printing of information during the SCF.", repeats=.FALSE.)
306 :
307 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
308 : description="Controls the dumping of the MO restart file during SCF. "// &
309 : "By default keeps a short history of three restarts. "// &
310 : "See also RESTART_HISTORY", &
311 : print_level=low_print_level, common_iter_levels=3, &
312 : each_iter_names=s2a("QS_SCF"), each_iter_values=[20], &
313 22470 : add_last=add_last_numeric, filename="RESTART")
314 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
315 : description="Specifies the maximum number of backup copies.", &
316 : usage="BACKUP_COPIES {int}", &
317 22470 : default_i_val=1)
318 22470 : CALL section_add_keyword(print_key, keyword)
319 22470 : CALL keyword_release(keyword)
320 22470 : CALL section_add_subsection(subsection, print_key)
321 22470 : CALL section_release(print_key)
322 :
323 : CALL cp_print_key_section_create( &
324 : print_key, __LOCATION__, "RESTART_HISTORY", &
325 : description="Dumps unique MO restart files during the run keeping all of them.", &
326 : print_level=low_print_level, common_iter_levels=0, &
327 : each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
328 : each_iter_values=[500, 500, 500, 500, 500, 500, 500], &
329 22470 : filename="RESTART")
330 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
331 : description="Specifies the maximum number of backup copies.", &
332 : usage="BACKUP_COPIES {int}", &
333 22470 : default_i_val=1)
334 22470 : CALL section_add_keyword(print_key, keyword)
335 22470 : CALL keyword_release(keyword)
336 22470 : CALL section_add_subsection(subsection, print_key)
337 22470 : CALL section_release(print_key)
338 :
339 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
340 : description="Controls the printing of basic iteration information during the SCF.", &
341 22470 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
342 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
343 : description="If the printkey is activated switches the printing of timings"// &
344 : " to cumulative (over the SCF).", &
345 22470 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
346 22470 : CALL section_add_keyword(print_key, keyword)
347 22470 : CALL keyword_release(keyword)
348 22470 : CALL section_add_subsection(subsection, print_key)
349 22470 : CALL section_release(print_key)
350 :
351 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
352 : description="Controls the printing of basic information during the SCF.", &
353 22470 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
354 22470 : CALL section_add_subsection(subsection, print_key)
355 22470 : CALL section_release(print_key)
356 :
357 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_ORTHONORMALITY", &
358 : description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
359 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
360 22470 : CALL section_add_subsection(subsection, print_key)
361 22470 : CALL section_release(print_key)
362 :
363 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MAGNITUDE", &
364 : description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
365 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
366 22470 : CALL section_add_subsection(subsection, print_key)
367 22470 : CALL section_release(print_key)
368 :
369 : CALL cp_print_key_section_create(print_key, __LOCATION__, "detailed_energy", &
370 : description="Controls the printing of detailed energy information.", &
371 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
372 22470 : CALL section_add_subsection(subsection, print_key)
373 22470 : CALL section_release(print_key)
374 :
375 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
376 : description="Controls the printing of DIIS information.", &
377 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
378 22470 : CALL section_add_subsection(subsection, print_key)
379 22470 : CALL section_release(print_key)
380 :
381 : CALL cp_print_key_section_create(print_key, __LOCATION__, "total_densities", &
382 : description="Controls the printing of total densities.", &
383 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
384 22470 : CALL section_add_subsection(subsection, print_key)
385 22470 : CALL section_release(print_key)
386 :
387 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Lanczos", &
388 : description="Controls the printing of information on Lanczos refinement iterations.", &
389 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
390 22470 : CALL section_add_subsection(subsection, print_key)
391 22470 : CALL section_release(print_key)
392 :
393 : CALL cp_print_key_section_create( &
394 : print_key, __LOCATION__, "DIAG_SUB_SCF", &
395 : description="Controls the printing of information on subspace diagonalization internal loop. ", &
396 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
397 22470 : CALL section_add_subsection(subsection, print_key)
398 22470 : CALL section_release(print_key)
399 :
400 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Davidson", &
401 : description="Controls the printing of information on Davidson iterations.", &
402 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
403 22470 : CALL section_add_subsection(subsection, print_key)
404 22470 : CALL section_release(print_key)
405 :
406 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FILTER_MATRIX", &
407 : description="Controls the printing of information on Filter Matrix method.", &
408 22470 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
409 22470 : CALL section_add_subsection(subsection, print_key)
410 22470 : CALL section_release(print_key)
411 :
412 : CALL keyword_create(keyword, __LOCATION__, name="DM_RESTART_WRITE", &
413 : description="Write the density matrix into a binary file at the end of the SCF.", &
414 22470 : usage="DM_RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
415 22470 : CALL section_add_keyword(subsection, keyword)
416 22470 : CALL keyword_release(keyword)
417 :
418 22470 : CALL section_add_subsection(section, subsection)
419 22470 : CALL section_release(subsection)
420 :
421 22470 : END SUBROUTINE create_scf_section
422 :
423 : ! **************************************************************************************************
424 : !> \brief creates the structure of the section with SCF parameters
425 : !> controlling an other loop
426 : !> \param section will contain the SCF section
427 : !> \author Joost VandeVondele [2006.03]
428 : ! **************************************************************************************************
429 32030 : SUBROUTINE create_outer_scf_section(section)
430 : TYPE(section_type), POINTER :: section
431 :
432 : TYPE(keyword_type), POINTER :: keyword
433 : TYPE(section_type), POINTER :: subsection
434 :
435 32030 : CPASSERT(.NOT. ASSOCIATED(section))
436 : CALL section_create(section, __LOCATION__, name="OUTER_SCF", &
437 : description="parameters controlling the outer SCF loop", &
438 32030 : n_keywords=13, n_subsections=1, repeats=.FALSE.)
439 :
440 32030 : NULLIFY (keyword)
441 :
442 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
443 : description="controls the activation of the outer SCF loop", &
444 32030 : usage="&OUTER_SCF ON", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
445 32030 : CALL section_add_keyword(section, keyword)
446 32030 : CALL keyword_release(keyword)
447 :
448 : ! add CDFT_OPT section
449 32030 : NULLIFY (subsection)
450 32030 : CALL create_cdft_opt_section(subsection)
451 32030 : CALL section_add_subsection(section, subsection)
452 32030 : CALL section_release(subsection)
453 :
454 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
455 : description="Specifies which kind of outer SCF should be employed", &
456 : usage="TYPE DDAPC_CONSTRAINT ", &
457 : default_i_val=outer_scf_none, &
458 : enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
459 : "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
460 : enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
461 : "Enforce a constraint on the S2, requires the corresponding section", &
462 : "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
463 : "are defined", &
464 : "Enforce a constraint on a generic CDFT weight population. "// &
465 : "Requires the corresponding section QS&CDFT"// &
466 : " which determines the type of weight used.", &
467 : "Do nothing in the outer loop, useful for resetting the inner loop,"), &
468 : enum_i_vals=[outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
469 32030 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none])
470 32030 : CALL section_add_keyword(section, keyword)
471 32030 : CALL keyword_release(keyword)
472 :
473 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
474 : description="Method used to bring the outer loop to a stationary point", &
475 : usage="OPTIMIZER SD", &
476 : default_i_val=outer_scf_optimizer_none, &
477 : enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
478 : enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
479 : "Uses a Direct Inversion in the Iterative Subspace method", &
480 : "Do nothing, useful only with the none type", &
481 : "Bisection of the gradient, useful for difficult one dimensional cases", &
482 : "Broyden's method. Variant defined in BROYDEN_TYPE.", &
483 : "Newton's method. Only compatible with CDFT constraints.", &
484 : "Secant method. Only for one dimensional cases. See Broyden for "// &
485 : "multidimensional cases.", &
486 : "Newton's method with backtracking line search to find the optimal step size. "// &
487 : "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
488 : "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
489 : "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
490 : "each iteration performs a full SCF calculation."), &
491 : enum_i_vals=[outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
492 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
493 : outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
494 32030 : outer_scf_optimizer_newton_ls])
495 32030 : CALL section_add_keyword(section, keyword)
496 32030 : CALL keyword_release(keyword)
497 :
498 : CALL keyword_create(keyword, __LOCATION__, name="BISECT_TRUST_COUNT", &
499 : description="Maximum number of times the same point will be used in bisection,"// &
500 : " a small number guards against the effect of wrongly converged states.", &
501 32030 : usage="BISECT_TRUST_COUNT 5", default_i_val=10)
502 32030 : CALL section_add_keyword(section, keyword)
503 32030 : CALL keyword_release(keyword)
504 :
505 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
506 : description="The target gradient of the outer SCF variables. "// &
507 : "Notice that the EPS_SCF of the inner loop also determines "// &
508 : "the value that can be reached in the outer loop, "// &
509 : "typically EPS_SCF of the outer loop must be smaller "// &
510 : "than or equal to EPS_SCF of the inner loop.", &
511 32030 : usage="EPS_SCF 1.0E-6 ", default_r_val=1.0E-5_dp)
512 32030 : CALL section_add_keyword(section, keyword)
513 32030 : CALL keyword_release(keyword)
514 :
515 : CALL keyword_create(keyword, __LOCATION__, name="DIIS_BUFFER_LENGTH", &
516 : description="Maximum number of DIIS vectors used ", &
517 32030 : usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
518 32030 : CALL section_add_keyword(section, keyword)
519 32030 : CALL keyword_release(keyword)
520 :
521 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
522 : description="Number of past states used in the extrapolation of the variables during e.g. MD", &
523 32030 : usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
524 32030 : CALL section_add_keyword(section, keyword)
525 32030 : CALL keyword_release(keyword)
526 :
527 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
528 : description="The maximum number of outer loops ", &
529 32030 : usage="MAX_SCF 20", default_i_val=50)
530 32030 : CALL section_add_keyword(section, keyword)
531 32030 : CALL keyword_release(keyword)
532 :
533 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
534 : description="The initial step_size used in the optimizer (currently steepest descent). "// &
535 : "Note that in cases where a sadle point is sought for (constrained DFT),"// &
536 : " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
537 : "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
538 : "optimizer.", &
539 32030 : usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
540 32030 : CALL section_add_keyword(section, keyword)
541 32030 : CALL keyword_release(keyword)
542 :
543 32030 : END SUBROUTINE create_outer_scf_section
544 :
545 : ! **************************************************************************************************
546 : !> \brief makes the orbital transformation section
547 : !> \param section ...
548 : !> \par History
549 : !> 11.2004 created [Joost VandeVondele]
550 : ! **************************************************************************************************
551 44940 : SUBROUTINE create_ot_section(section)
552 : TYPE(section_type), POINTER :: section
553 :
554 : TYPE(keyword_type), POINTER :: keyword
555 :
556 44940 : CPASSERT(.NOT. ASSOCIATED(section))
557 : CALL section_create(section, __LOCATION__, name="OT", &
558 : description="Sets the various options for the orbital transformation (OT) method. "// &
559 : "Default settings already provide an efficient, yet robust method. "// &
560 : "Most systems benefit from using the FULL_ALL preconditioner "// &
561 : "combined with a small value (0.001) of ENERGY_GAP. "// &
562 : "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
563 : "**Advantages:** "// &
564 : "It's fast, because no expensive diagonalisation is performed. "// &
565 : "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
566 : "**Disadvantages:** "// &
567 : "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
568 : "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
569 : n_keywords=27, n_subsections=0, repeats=.FALSE., &
570 134820 : citations=[VandeVondele2003, Weber2008])
571 :
572 44940 : NULLIFY (keyword)
573 :
574 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
575 : description="controls the activation of the ot method", &
576 : usage="&OT T", &
577 : default_l_val=.FALSE., &
578 44940 : lone_keyword_l_val=.TRUE.)
579 44940 : CALL section_add_keyword(section, keyword)
580 44940 : CALL keyword_release(keyword)
581 :
582 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
583 : description="Algorithm to be used for OT", &
584 : usage="ALGORITHM STRICT", &
585 : default_i_val=ot_algo_taylor_or_diag, &
586 : enum_c_vals=s2a("STRICT", "IRAC"), &
587 : enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
588 : "Orbital Transformation based Iterative Refinement "// &
589 : "of the Approximative Congruence transformation (OT/IR)."), &
590 : enum_i_vals=[ot_algo_taylor_or_diag, ot_algo_irac], &
591 179760 : citations=[VandeVondele2003, VandeVondele2005a, Weber2008])
592 44940 : CALL section_add_keyword(section, keyword)
593 44940 : CALL keyword_release(keyword)
594 :
595 : CALL keyword_create(keyword, __LOCATION__, name="IRAC_DEGREE", &
596 : description="The refinement polynomial degree (2, 3 or 4).", &
597 : usage="IRAC_DEGREE 4", &
598 44940 : default_i_val=4)
599 44940 : CALL section_add_keyword(section, keyword)
600 44940 : CALL keyword_release(keyword)
601 :
602 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IRAC", &
603 : description="Maximum allowed refinement iteration.", &
604 : usage="MAX_IRAC 5", &
605 44940 : default_i_val=50)
606 44940 : CALL section_add_keyword(section, keyword)
607 44940 : CALL keyword_release(keyword)
608 :
609 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO_IRAC", &
610 : description="The orthogonality method.", &
611 : usage="ORTHO_IRAC POLY", &
612 : default_i_val=ot_chol_irac, &
613 : enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
614 : enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
615 44940 : enum_i_vals=[ot_chol_irac, ot_poly_irac, ot_lwdn_irac])
616 44940 : CALL section_add_keyword(section, keyword)
617 44940 : CALL keyword_release(keyword)
618 :
619 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_FILTER_MATRIX", &
620 : description="Sets the threshold for filtering the matrices.", &
621 : usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
622 44940 : default_r_val=0.0_dp)
623 44940 : CALL section_add_keyword(section, keyword)
624 44940 : CALL keyword_release(keyword)
625 :
626 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC", &
627 : description="Targeted accuracy during the refinement iteration.", &
628 : usage="EPS_IRAC 1.0E-5", &
629 44940 : default_r_val=1.0E-10_dp)
630 44940 : CALL section_add_keyword(section, keyword)
631 44940 : CALL keyword_release(keyword)
632 :
633 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_QUICK_EXIT", &
634 : description="Only one extra refinement iteration is "// &
635 : "done when the norm is below this value.", &
636 : usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
637 44940 : default_r_val=1.0E-5_dp)
638 44940 : CALL section_add_keyword(section, keyword)
639 44940 : CALL keyword_release(keyword)
640 :
641 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_SWITCH", &
642 : description="The algorithm switches to the polynomial "// &
643 : "refinement when the norm is below this value.", &
644 : usage="EPS_IRAC_SWITCH 1.0E-3", &
645 44940 : default_r_val=1.0E-2_dp)
646 44940 : CALL section_add_keyword(section, keyword)
647 44940 : CALL keyword_release(keyword)
648 :
649 : CALL keyword_create(keyword, __LOCATION__, name="ON_THE_FLY_LOC", &
650 : description="On the fly localization of the molecular orbitals. "// &
651 : "Can only be used with OT/IRAC.", &
652 : usage="ON_THE_FLY_LOC T", &
653 44940 : default_l_val=.FALSE.)
654 44940 : CALL section_add_keyword(section, keyword)
655 44940 : CALL keyword_release(keyword)
656 :
657 : CALL keyword_create( &
658 : keyword, __LOCATION__, name="MINIMIZER", &
659 : description="Minimizer to be used with the OT method", &
660 : usage="MINIMIZER DIIS", &
661 : default_i_val=ot_mini_cg, &
662 : enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
663 : enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
664 : " The total energy should decrease at every OT CG step if the line search is appropriate.", &
665 : "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
666 : "Broyden mixing approximating the inverse Hessian"), &
667 44940 : enum_i_vals=[ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden])
668 44940 : CALL section_add_keyword(section, keyword)
669 44940 : CALL keyword_release(keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="SAFE_DIIS", &
672 : variants=["SAFER_DIIS"], &
673 : description="Reject DIIS steps if they point away from the"// &
674 : " minimum, do SD in that case.", &
675 89880 : usage="SAFE_DIIS ON", default_l_val=.TRUE.)
676 44940 : CALL section_add_keyword(section, keyword)
677 44940 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_DIIS", &
680 : description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
681 : " SCF cycles after a switch to DIIS (see eps_diis).", &
682 : usage="MAX_SCF_DIIS 20", &
683 44940 : default_i_val=0)
684 44940 : CALL section_add_keyword(section, keyword)
685 44940 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", &
688 : variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
689 : description="Number of history vectors to be used with DIIS or BROYDEN", &
690 : usage="N_DIIS 4", &
691 44940 : default_i_val=7)
692 44940 : CALL section_add_keyword(section, keyword)
693 44940 : CALL keyword_release(keyword)
694 :
695 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_BETA", &
696 : description="Underrelaxation for the broyden mixer", &
697 : usage="BROYDEN_BETA 0.9", &
698 44940 : default_r_val=0.9_dp)
699 44940 : CALL section_add_keyword(section, keyword)
700 44940 : CALL keyword_release(keyword)
701 :
702 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_GAMMA", &
703 : description="Backtracking parameter", &
704 : usage="BROYDEN_GAMMA 0.5", &
705 44940 : default_r_val=0.5_dp)
706 44940 : CALL section_add_keyword(section, keyword)
707 44940 : CALL keyword_release(keyword)
708 :
709 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA", &
710 : description="Curvature of energy functional.", &
711 : usage="BROYDEN_SIGMA 0.25", &
712 44940 : default_r_val=0.25_dp)
713 44940 : CALL section_add_keyword(section, keyword)
714 44940 : CALL keyword_release(keyword)
715 :
716 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ETA", &
717 : description="Dampening of estimated energy curvature.", &
718 : usage="BROYDEN_ETA 0.7", &
719 44940 : default_r_val=0.7_dp)
720 44940 : CALL section_add_keyword(section, keyword)
721 44940 : CALL keyword_release(keyword)
722 :
723 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_OMEGA", &
724 : description="Growth limit of curvature.", &
725 : usage="BROYDEN_OMEGA 1.1", &
726 44940 : default_r_val=1.1_dp)
727 44940 : CALL section_add_keyword(section, keyword)
728 44940 : CALL keyword_release(keyword)
729 :
730 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_DECREASE", &
731 : description="Reduction of curvature on bad approximation.", &
732 : usage="BROYDEN_SIGMA_DECREASE 0.7", &
733 44940 : default_r_val=0.7_dp)
734 44940 : CALL section_add_keyword(section, keyword)
735 44940 : CALL keyword_release(keyword)
736 :
737 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_MIN", &
738 : description="Minimum adaptive curvature.", &
739 : usage="BROYDEN_SIGMA_MIN 0.05", &
740 44940 : default_r_val=0.05_dp)
741 44940 : CALL section_add_keyword(section, keyword)
742 44940 : CALL keyword_release(keyword)
743 :
744 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_FORGET_HISTORY", &
745 : description="Forget history on bad approximation", &
746 : usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.FALSE., &
747 44940 : lone_keyword_l_val=.TRUE.)
748 44940 : CALL section_add_keyword(section, keyword)
749 44940 : CALL keyword_release(keyword)
750 :
751 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ADAPTIVE_SIGMA", &
752 : description="Enable adaptive curvature estimation", &
753 : usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.TRUE., &
754 44940 : lone_keyword_l_val=.TRUE.)
755 44940 : CALL section_add_keyword(section, keyword)
756 44940 : CALL keyword_release(keyword)
757 :
758 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ENABLE_FLIP", &
759 : description="Ensure positive definite update", &
760 : usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.TRUE., &
761 44940 : lone_keyword_l_val=.TRUE.)
762 44940 : CALL section_add_keyword(section, keyword)
763 44940 : CALL keyword_release(keyword)
764 :
765 : CALL keyword_create(keyword, __LOCATION__, name="LINESEARCH", &
766 : variants=["LINE_SEARCH"], &
767 : description="1D line search algorithm to be used with the OT minimizer,"// &
768 : " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
769 : " LINESEARCH GOLD should always find an electronic minimum."// &
770 : " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
771 : " in which successive OT CG steps do not decrease the total energy.", &
772 : usage="LINESEARCH GOLD", &
773 : default_i_val=ls_2pnt, &
774 : enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
775 : enum_desc=s2a("extrapolates usually based on 3 points, "// &
776 : "uses additional points on demand, very robust.", &
777 : "always take steps of fixed length", &
778 : "extrapolate based on 2 points", &
779 : "extrapolate based on 3 points", &
780 : "perform 1D golden section search of the minimum (very expensive)"), &
781 89880 : enum_i_vals=[ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold])
782 44940 : CALL section_add_keyword(section, keyword)
783 44940 : CALL keyword_release(keyword)
784 :
785 : CALL keyword_create( &
786 : keyword, __LOCATION__, name="STEPSIZE", &
787 : description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
788 : " or to improve the CG behavior in the first few steps."// &
789 : " The optimal value depends on the quality of the preconditioner."// &
790 : " A negative values leaves the choice to CP2K depending on the preconditioner.", &
791 : usage="STEPSIZE 0.4", &
792 44940 : default_r_val=-1.0_dp)
793 44940 : CALL section_add_keyword(section, keyword)
794 44940 : CALL keyword_release(keyword)
795 :
796 : CALL keyword_create(keyword, __LOCATION__, name="GOLD_TARGET", &
797 : description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
798 : usage="GOLD_TARGET 0.1", &
799 44940 : default_r_val=0.01_dp)
800 44940 : CALL section_add_keyword(section, keyword)
801 44940 : CALL keyword_release(keyword)
802 :
803 : CALL keyword_create( &
804 : keyword, __LOCATION__, name="PRECONDITIONER", &
805 : description="Type of preconditioner to be used with all minimization schemes. "// &
806 : "They differ in effectiveness, cost of construction, cost of application. "// &
807 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
808 : usage="PRECONDITIONER FULL_ALL", &
809 : default_i_val=ot_precond_full_kinetic, &
810 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
811 : "NONE"), &
812 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
813 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
814 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
815 : "make_preconditioner would dominate the total computational cost.", &
816 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
817 : "but cheaper to construct, "// &
818 : "might be somewhat less robust. Recommended for large systems.", &
819 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
820 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
821 : "use for very large systems.", &
822 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
823 : "skip preconditioning"), &
824 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
825 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none], &
826 179760 : citations=[VandeVondele2003, Weber2008, Schiffmann2015])
827 44940 : CALL section_add_keyword(section, keyword)
828 44940 : CALL keyword_release(keyword)
829 :
830 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
831 : description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
832 : "Options on the algorithm to be used.", &
833 : usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
834 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
835 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
836 : "Reduce is replaced by two restore", &
837 : "Restore uses operator multiply by inverse of the triangular matrix", &
838 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
839 44940 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
840 44940 : CALL section_add_keyword(section, keyword)
841 44940 : CALL keyword_release(keyword)
842 :
843 : CALL keyword_create( &
844 : keyword, __LOCATION__, name="PRECOND_SOLVER", &
845 : description="How the preconditioner is applied to the residual.", &
846 : usage="PRECOND_SOLVER DIRECT", &
847 : default_i_val=ot_precond_solver_default, &
848 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
849 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
850 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
851 : "Cholesky decomposition followed by explicit inversion "// &
852 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
853 : "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
854 : "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
855 : enum_i_vals=[ot_precond_solver_default, &
856 : ot_precond_solver_direct, &
857 : ot_precond_solver_inv_chol, &
858 44940 : ot_precond_solver_update])
859 44940 : CALL section_add_keyword(section, keyword)
860 44940 : CALL keyword_release(keyword)
861 :
862 : CALL keyword_create( &
863 : keyword, __LOCATION__, name="ENERGY_GAP", &
864 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
865 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
866 : "of the gap (can be a small number, e.g. 0.002)."// &
867 : " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
868 : " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
869 : " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
870 : usage="ENERGY_GAP 0.001", &
871 44940 : default_r_val=-1.0_dp)
872 44940 : CALL section_add_keyword(section, keyword)
873 44940 : CALL keyword_release(keyword)
874 :
875 : CALL keyword_create( &
876 : keyword, __LOCATION__, name="EPS_TAYLOR", &
877 : variants=["EPSTAYLOR"], &
878 : description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
879 : usage="EPS_TAYLOR 1.0E-15", &
880 89880 : default_r_val=1.0E-16_dp)
881 44940 : CALL section_add_keyword(section, keyword)
882 44940 : CALL keyword_release(keyword)
883 :
884 : CALL keyword_create( &
885 : keyword, __LOCATION__, name="MAX_TAYLOR", &
886 : description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
887 : " a slightly higher order could sometimes result in a small speedup.", &
888 : usage="MAX_TAYLOR 5", &
889 44940 : default_i_val=4)
890 44940 : CALL section_add_keyword(section, keyword)
891 44940 : CALL keyword_release(keyword)
892 :
893 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION", &
894 : description="Introduce additional variables so that rotations of the occupied"// &
895 : " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
896 : " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
897 : " or fractional occupations.", &
898 : usage="ROTATION", lone_keyword_l_val=.TRUE., &
899 44940 : default_l_val=.FALSE.)
900 44940 : CALL section_add_keyword(section, keyword)
901 44940 : CALL keyword_release(keyword)
902 :
903 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
904 : description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
905 : "(requires ROTATION and FD smearing to be active).", &
906 : usage="ENERGIES", lone_keyword_l_val=.TRUE., &
907 44940 : default_l_val=.FALSE.)
908 44940 : CALL section_add_keyword(section, keyword)
909 44940 : CALL keyword_release(keyword)
910 :
911 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_PRECONDITIONER", &
912 : description="Preconditioner with the occupation numbers (FD smearing)", &
913 : usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.TRUE., &
914 44940 : default_l_val=.FALSE.)
915 44940 : CALL section_add_keyword(section, keyword)
916 44940 : CALL keyword_release(keyword)
917 :
918 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY", &
919 : description="Add a non-diagonal energy penalty (FD smearing)", &
920 : usage="NONDIAG_ENERGY", lone_keyword_l_val=.TRUE., &
921 44940 : default_l_val=.FALSE.)
922 44940 : CALL section_add_keyword(section, keyword)
923 44940 : CALL keyword_release(keyword)
924 :
925 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY_STRENGTH", &
926 : description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
927 44940 : usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
928 44940 : CALL section_add_keyword(section, keyword)
929 44940 : CALL keyword_release(keyword)
930 :
931 44940 : END SUBROUTINE create_ot_section
932 :
933 : ! **************************************************************************************************
934 : !> \brief creates the diagonalization section
935 : !> \param section ...
936 : !> \par History
937 : !> 10.2008 created [JGH]
938 : ! **************************************************************************************************
939 22470 : SUBROUTINE create_diagonalization_section(section)
940 : TYPE(section_type), POINTER :: section
941 :
942 : TYPE(keyword_type), POINTER :: keyword
943 : TYPE(section_type), POINTER :: subsection
944 :
945 22470 : CPASSERT(.NOT. ASSOCIATED(section))
946 : CALL section_create(section, __LOCATION__, name="DIAGONALIZATION", &
947 : description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
948 22470 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
949 :
950 22470 : NULLIFY (keyword)
951 :
952 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
953 : description="controls the activation of the diagonalization method", &
954 : usage="&DIAGONALIZATION T", &
955 : default_l_val=.FALSE., &
956 22470 : lone_keyword_l_val=.TRUE.)
957 22470 : CALL section_add_keyword(section, keyword)
958 22470 : CALL keyword_release(keyword)
959 :
960 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
961 : description="Algorithm to be used for diagonalization", &
962 : usage="ALGORITHM STANDARD", &
963 : default_i_val=diag_standard, &
964 : enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
965 : enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
966 : "Iterative diagonalization using OT method", &
967 : "Block Krylov-space approach to self-consistent diagonalisation", &
968 : "Preconditioned blocked Davidson", &
969 : "Filter matrix diagonalization"), &
970 : enum_i_vals=[diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
971 22470 : diag_filter_matrix])
972 22470 : CALL section_add_keyword(section, keyword)
973 22470 : CALL keyword_release(keyword)
974 :
975 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_THRESHOLD", &
976 : description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
977 : usage="JACOBI_THRESHOLD 1.0E-6", &
978 : default_r_val=1.0E-7_dp, &
979 44940 : citations=[Stewart1982])
980 22470 : CALL section_add_keyword(section, keyword)
981 22470 : CALL keyword_release(keyword)
982 :
983 : CALL keyword_create(keyword, __LOCATION__, name="EPS_JACOBI", &
984 : description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
985 : "method using Jacobi rotations is activated. This method is much faster than a "// &
986 : "real diagonalization and it is even speeding up while achieving full convergence. "// &
987 : "However, it needs a pre-converged wavefunction obtained by at least one real "// &
988 : "diagonalization which is further optimized while keeping the original eigenvalue "// &
989 : "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
990 : "up calculations for large systems e.g. using a semi-empirical method.", &
991 : usage="EPS_JACOBI 1.0E-5", &
992 : default_r_val=0.0_dp, &
993 44940 : citations=[Stewart1982])
994 22470 : CALL section_add_keyword(section, keyword)
995 22470 : CALL keyword_release(keyword)
996 :
997 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT", &
998 : description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
999 : usage="EPS_ADAPT 0.01", &
1000 22470 : default_r_val=0._dp)
1001 22470 : CALL section_add_keyword(section, keyword)
1002 22470 : CALL keyword_release(keyword)
1003 :
1004 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1005 : description="Maximum number of iterations in iterative diagonalization", &
1006 : usage="MAX_ITER 20", &
1007 22470 : default_i_val=2)
1008 22470 : CALL section_add_keyword(section, keyword)
1009 22470 : CALL keyword_release(keyword)
1010 :
1011 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1012 : description="Required accuracy in iterative diagonalization", &
1013 : usage="EPS_ITER 1.e-8", &
1014 22470 : default_r_val=1.e-8_dp)
1015 22470 : CALL section_add_keyword(section, keyword)
1016 22470 : CALL keyword_release(keyword)
1017 :
1018 22470 : NULLIFY (subsection)
1019 22470 : CALL create_ot_section(subsection)
1020 22470 : CALL section_add_subsection(section, subsection)
1021 22470 : CALL section_release(subsection)
1022 :
1023 22470 : NULLIFY (subsection)
1024 22470 : CALL create_krylov_section(subsection)
1025 22470 : CALL section_add_subsection(section, subsection)
1026 22470 : CALL section_release(subsection)
1027 :
1028 22470 : NULLIFY (subsection)
1029 22470 : CALL create_diag_subspace_section(subsection)
1030 22470 : CALL section_add_subsection(section, subsection)
1031 22470 : CALL section_release(subsection)
1032 :
1033 22470 : NULLIFY (subsection)
1034 22470 : CALL create_davidson_section(subsection)
1035 22470 : CALL section_add_subsection(section, subsection)
1036 22470 : CALL section_release(subsection)
1037 :
1038 22470 : NULLIFY (subsection)
1039 22470 : CALL create_filtermatrix_section(subsection)
1040 22470 : CALL section_add_subsection(section, subsection)
1041 22470 : CALL section_release(subsection)
1042 :
1043 22470 : END SUBROUTINE create_diagonalization_section
1044 :
1045 : ! **************************************************************************************************
1046 : !> \brief ...
1047 : !> \param section ...
1048 : ! **************************************************************************************************
1049 22470 : SUBROUTINE create_davidson_section(section)
1050 : TYPE(section_type), POINTER :: section
1051 :
1052 : TYPE(keyword_type), POINTER :: keyword
1053 :
1054 22470 : CPASSERT(.NOT. ASSOCIATED(section))
1055 : CALL section_create(section, __LOCATION__, name="DAVIDSON", &
1056 : description=" ", &
1057 22470 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1058 :
1059 22470 : NULLIFY (keyword)
1060 :
1061 : CALL keyword_create( &
1062 : keyword, __LOCATION__, name="PRECONDITIONER", &
1063 : description="Type of preconditioner to be used with all minimization schemes. ", &
1064 : usage="PRECONDITIONER FULL_ALL", &
1065 : default_i_val=ot_precond_full_all, &
1066 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1067 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1068 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1069 : "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1070 : "skip preconditioning"), &
1071 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none], &
1072 44940 : citations=[VandeVondele2003])
1073 22470 : CALL section_add_keyword(section, keyword)
1074 22470 : CALL keyword_release(keyword)
1075 :
1076 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_SOLVER", &
1077 : description="How the preconditioner is applied to the residual.", &
1078 : usage="PRECOND_SOLVER DIRECT", &
1079 : default_i_val=ot_precond_solver_default, &
1080 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1081 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1082 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1083 : "Cholesky decomposition followed by explicit inversion "// &
1084 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1085 : enum_i_vals=[ot_precond_solver_default, &
1086 : ot_precond_solver_direct, &
1087 22470 : ot_precond_solver_inv_chol])
1088 22470 : CALL section_add_keyword(section, keyword)
1089 22470 : CALL keyword_release(keyword)
1090 :
1091 : CALL keyword_create( &
1092 : keyword, __LOCATION__, name="ENERGY_GAP", &
1093 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1094 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1095 : "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1096 : " will tame the preconditioner in case of poor initial guesses.", &
1097 : usage="ENERGY_GAP 0.001", &
1098 22470 : default_r_val=0.2_dp)
1099 22470 : CALL section_add_keyword(section, keyword)
1100 22470 : CALL keyword_release(keyword)
1101 :
1102 : CALL keyword_create(keyword, __LOCATION__, name="NEW_PREC_EACH", &
1103 : description="Number of SCF iterations after which a new Preconditioner is computed", &
1104 22470 : usage="NEW_PREC_EACH 10", default_i_val=20)
1105 22470 : CALL section_add_keyword(section, keyword)
1106 22470 : CALL keyword_release(keyword)
1107 :
1108 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_PREC", &
1109 : description="First SCF iteration at which a Preconditioner is employed", &
1110 22470 : usage="FIRST_PREC 1", default_i_val=1)
1111 22470 : CALL section_add_keyword(section, keyword)
1112 22470 : CALL keyword_release(keyword)
1113 :
1114 : CALL keyword_create(keyword, __LOCATION__, name="CONV_MOS_PERCENT", &
1115 : description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1116 : " before the SCF iteration is completed and a new Hamiltonian is computed", &
1117 22470 : usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1118 22470 : CALL section_add_keyword(section, keyword)
1119 22470 : CALL keyword_release(keyword)
1120 :
1121 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE_MOS", &
1122 : description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1123 : usage="SPARSE_MOS", default_l_val=.TRUE., &
1124 22470 : lone_keyword_l_val=.TRUE.)
1125 22470 : CALL section_add_keyword(section, keyword)
1126 22470 : CALL keyword_release(keyword)
1127 :
1128 22470 : END SUBROUTINE create_davidson_section
1129 :
1130 : ! **************************************************************************************************
1131 : !> \brief ...
1132 : !> \param section ...
1133 : ! **************************************************************************************************
1134 22470 : SUBROUTINE create_krylov_section(section)
1135 : TYPE(section_type), POINTER :: section
1136 :
1137 : TYPE(keyword_type), POINTER :: keyword
1138 :
1139 22470 : CPASSERT(.NOT. ASSOCIATED(section))
1140 : CALL section_create(section, __LOCATION__, name="KRYLOV", &
1141 : description=" ", &
1142 22470 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1143 :
1144 22470 : NULLIFY (keyword)
1145 :
1146 : CALL keyword_create(keyword, __LOCATION__, name="NKRYLOV", &
1147 : description="Dimension of the Krylov space used for the Lanczos refinement", &
1148 : usage="NKRYLOV 20", &
1149 22470 : default_i_val=4)
1150 22470 : CALL section_add_keyword(section, keyword)
1151 22470 : CALL keyword_release(keyword)
1152 :
1153 : CALL keyword_create(keyword, __LOCATION__, name="NBLOCK", &
1154 : description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1155 : usage="NBLOCK 1", &
1156 22470 : default_i_val=32)
1157 22470 : CALL section_add_keyword(section, keyword)
1158 22470 : CALL keyword_release(keyword)
1159 :
1160 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KRYLOV", &
1161 : description="Convergence criterion for the MOs", &
1162 : usage="EPS_KRYLOV 0.00001", &
1163 22470 : default_r_val=0.0000001_dp)
1164 22470 : CALL section_add_keyword(section, keyword)
1165 22470 : CALL keyword_release(keyword)
1166 :
1167 : CALL keyword_create(keyword, __LOCATION__, name="EPS_STD_DIAG", &
1168 : description="Level of convergence to be reached before starting the Lanczos procedure."// &
1169 : " Above this threshold a standard diagonalization method is used."// &
1170 : " If negative Lanczos is started at the first iteration", &
1171 : usage="EPS_STD_DIAG 0.001", &
1172 22470 : default_r_val=-1.0_dp)
1173 22470 : CALL section_add_keyword(section, keyword)
1174 22470 : CALL keyword_release(keyword)
1175 :
1176 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_MOS_CONV", &
1177 : description="This requires to check the convergence of MOS also when standard "// &
1178 : "diagonalization steps are performed, if the block krylov approach is active.", &
1179 : usage="CHECK_MOS_CONV T", &
1180 : default_l_val=.FALSE., &
1181 22470 : lone_keyword_l_val=.TRUE.)
1182 22470 : CALL section_add_keyword(section, keyword)
1183 22470 : CALL keyword_release(keyword)
1184 :
1185 22470 : END SUBROUTINE create_krylov_section
1186 :
1187 : ! **************************************************************************************************
1188 : !> \brief ...
1189 : !> \param section ...
1190 : ! **************************************************************************************************
1191 22470 : SUBROUTINE create_diag_subspace_section(section)
1192 : TYPE(section_type), POINTER :: section
1193 :
1194 : TYPE(keyword_type), POINTER :: keyword
1195 : TYPE(section_type), POINTER :: subsection
1196 :
1197 22470 : CPASSERT(.NOT. ASSOCIATED(section))
1198 : CALL section_create(section, __LOCATION__, name="DIAG_SUB_SCF", &
1199 : description="Activation of self-consistenf subspace refinement by diagonalization "// &
1200 : "of H by adjusting the occupation but keeping the MOS unchanged.", &
1201 22470 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
1202 :
1203 22470 : NULLIFY (keyword, subsection)
1204 :
1205 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1206 : description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1207 : usage="&DIAG_SUB_SCF T", &
1208 : default_l_val=.FALSE., &
1209 22470 : lone_keyword_l_val=.TRUE.)
1210 22470 : CALL section_add_keyword(section, keyword)
1211 22470 : CALL keyword_release(keyword)
1212 :
1213 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1214 : description="Maximum number of iterations for the SCF inner loop", &
1215 : usage="MAX_ITER 20", &
1216 22470 : default_i_val=2)
1217 22470 : CALL section_add_keyword(section, keyword)
1218 22470 : CALL keyword_release(keyword)
1219 :
1220 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ENE", &
1221 : description="Required energy accuracy for convergence of subspace diagonalization", &
1222 : usage="EPS_ENE 1.e-8", &
1223 22470 : default_r_val=1.e-4_dp)
1224 22470 : CALL section_add_keyword(section, keyword)
1225 22470 : CALL keyword_release(keyword)
1226 :
1227 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT_SCF", &
1228 : description="Required density matrix accuracy as compared to current SCF convergence", &
1229 : usage="EPS_ADAPT_SCF 1.e-1", &
1230 22470 : default_r_val=1._dp)
1231 22470 : CALL section_add_keyword(section, keyword)
1232 22470 : CALL keyword_release(keyword)
1233 :
1234 : CALL keyword_create( &
1235 : keyword, __LOCATION__, name="EPS_SKIP_SUB_DIAG", &
1236 : description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1237 : " Above this threshold only the outer diagonalization method is used."// &
1238 : " If negative the subspace rotation is started at the first iteration", &
1239 : usage="EPS_SKIP_SUB_DIAG 0.001", &
1240 22470 : default_r_val=-1.0_dp)
1241 22470 : CALL section_add_keyword(section, keyword)
1242 22470 : CALL keyword_release(keyword)
1243 :
1244 22470 : CALL create_mixing_section(subsection)
1245 22470 : CALL section_add_subsection(section, subsection)
1246 22470 : CALL section_release(subsection)
1247 22470 : END SUBROUTINE create_diag_subspace_section
1248 :
1249 : ! **************************************************************************************************
1250 : !> \brief Create CP2K input section for the smearing of occupation numbers
1251 : !> \param section ...
1252 : !> \date 27.08.2008
1253 : !> \author Matthias Krack (MK)
1254 : !> \version 1.0
1255 : ! **************************************************************************************************
1256 22470 : SUBROUTINE create_smear_section(section)
1257 :
1258 : TYPE(section_type), POINTER :: section
1259 :
1260 : TYPE(keyword_type), POINTER :: keyword
1261 :
1262 22470 : CPASSERT(.NOT. ASSOCIATED(section))
1263 :
1264 : CALL section_create(section, __LOCATION__, &
1265 : name="SMEAR", &
1266 : description="Define the smearing of the MO occupation numbers", &
1267 : n_keywords=6, &
1268 : n_subsections=0, &
1269 22470 : repeats=.FALSE.)
1270 :
1271 22470 : NULLIFY (keyword)
1272 :
1273 : CALL keyword_create(keyword, __LOCATION__, &
1274 : name="_SECTION_PARAMETERS_", &
1275 : description="Controls the activation of smearing", &
1276 : usage="&SMEAR ON", &
1277 : default_l_val=.FALSE., &
1278 22470 : lone_keyword_l_val=.TRUE.)
1279 22470 : CALL section_add_keyword(section, keyword)
1280 22470 : CALL keyword_release(keyword)
1281 :
1282 : CALL keyword_create(keyword, __LOCATION__, &
1283 : name="METHOD", &
1284 : description="Smearing method to be applied", &
1285 : usage="METHOD Fermi_Dirac", &
1286 : default_i_val=smear_gaussian, &
1287 : enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST", "GAUSSIAN", &
1288 : "METHFESSEL_PAXTON", "MARZARI_VANDERBILT"), &
1289 : enum_i_vals=[smear_fermi_dirac, smear_energy_window, smear_list, &
1290 : smear_gaussian, smear_mp, smear_mv], &
1291 : enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE. "// &
1292 : "Use this method if the temperature equivalence is important for you, "// &
1293 : "e.g. if you want to compute some properties based on the occupations. "// &
1294 : "If you use this method without interest in electronic temperature, "// &
1295 : "it's suggested to use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
1296 : "to ELECTRONIC_TEMPERATURE = 0. Note the forces and stress are consistent "// &
1297 : "with the free energy and not with the extrapolated energy.", &
1298 : "Energy window defined by the keyword WINDOW_SIZE.", &
1299 : "Use a fixed list of occupations.", &
1300 : "Gaussian broadening with width SIGMA; should work well in most cases. "// &
1301 : "With this method you have to use extrapolated results from finite "// &
1302 : "SIGMA results to SIGMA = 0, but usually this value would not be quite "// &
1303 : "accurate without systematically reducing SIGMA. Note the forces and stress "// &
1304 : "are consistent with the free energy and not with the extrapolated energy.", &
1305 : "First-order Methfessel-Paxton distribution with width SIGMA. Don't "// &
1306 : "use it for semiconductors and insulators because the partial "// &
1307 : "occupancies can be unphysical and thus lead to wrong results.", &
1308 22470 : "Marzari-Vanderbilt cold smearing with width SIGMA."))
1309 22470 : CALL section_add_keyword(section, keyword)
1310 22470 : CALL keyword_release(keyword)
1311 :
1312 : CALL keyword_create(keyword, __LOCATION__, &
1313 : name="LIST", &
1314 : description="A list of fractional occupations to use. Must match the number of states "// &
1315 : "and sum up to the correct number of electrons", &
1316 : repeats=.FALSE., &
1317 : n_var=-1, &
1318 : type_of_var=real_t, &
1319 22470 : usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1320 22470 : CALL section_add_keyword(section, keyword)
1321 22470 : CALL keyword_release(keyword)
1322 :
1323 : CALL keyword_create(keyword, __LOCATION__, &
1324 : name="ELECTRONIC_TEMPERATURE", &
1325 : variants=s2a("ELEC_TEMP", "TELEC"), &
1326 : description="Electronic temperature in the case of Fermi-Dirac smearing", &
1327 : repeats=.FALSE., &
1328 : n_var=1, &
1329 : type_of_var=real_t, &
1330 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1331 : unit_str="K", &
1332 22470 : usage="ELECTRONIC_TEMPERATURE [K] 300")
1333 22470 : CALL section_add_keyword(section, keyword)
1334 22470 : CALL keyword_release(keyword)
1335 :
1336 : CALL keyword_create(keyword, __LOCATION__, &
1337 : name="EPS_FERMI_DIRAC", &
1338 : description="Accuracy checks on occupation numbers use this as a tolerance", &
1339 : repeats=.FALSE., &
1340 : n_var=1, &
1341 : type_of_var=real_t, &
1342 : default_r_val=1.0E-10_dp, &
1343 22470 : usage="EPS_FERMI_DIRAC 1.0E-6")
1344 22470 : CALL section_add_keyword(section, keyword)
1345 22470 : CALL keyword_release(keyword)
1346 :
1347 : CALL keyword_create(keyword, __LOCATION__, &
1348 : name="SIGMA", &
1349 : description="Smearing width sigma (in energy units) in the case of "// &
1350 : "Gaussian, Methfessel-Paxton or Marzari-Vanderbilt smearing.", &
1351 : repeats=.FALSE., &
1352 : n_var=1, &
1353 : type_of_var=real_t, &
1354 : default_r_val=0.002_dp, &
1355 : unit_str="au_e", &
1356 22470 : usage="SIGMA [eV] 0.2")
1357 22470 : CALL section_add_keyword(section, keyword)
1358 22470 : CALL keyword_release(keyword)
1359 :
1360 : CALL keyword_create(keyword, __LOCATION__, &
1361 : name="WINDOW_SIZE", &
1362 : description="Size of the energy window centred at the Fermi level", &
1363 : repeats=.FALSE., &
1364 : n_var=1, &
1365 : type_of_var=real_t, &
1366 : default_r_val=0.0_dp, &
1367 : unit_str="au_e", &
1368 22470 : usage="WINDOW_SIZE [eV] 0.3")
1369 22470 : CALL section_add_keyword(section, keyword)
1370 22470 : CALL keyword_release(keyword)
1371 :
1372 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MAGNETIC_MOMENT", &
1373 : description="Imposed difference between the numbers of electrons of spin up "// &
1374 : "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1375 : "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1376 : "number of spin up and spin down electrons.", &
1377 : repeats=.FALSE., &
1378 : n_var=1, &
1379 : type_of_var=real_t, &
1380 : default_r_val=-100.0_dp, &
1381 22470 : usage="FIXED_MAGNETIC_MOMENT 1.5")
1382 22470 : CALL section_add_keyword(section, keyword)
1383 22470 : CALL keyword_release(keyword)
1384 :
1385 22470 : END SUBROUTINE create_smear_section
1386 :
1387 : ! **************************************************************************************************
1388 : !> \brief Creates the input section for defining CDFT constraints.
1389 : !> \param section the section to create
1390 : ! **************************************************************************************************
1391 9560 : SUBROUTINE create_cdft_control_section(section)
1392 : TYPE(section_type), POINTER :: section
1393 :
1394 : TYPE(keyword_type), POINTER :: keyword
1395 : TYPE(section_type), POINTER :: group_section, print_key, subsection
1396 :
1397 9560 : NULLIFY (keyword, subsection, group_section, print_key)
1398 :
1399 9560 : CPASSERT(.NOT. ASSOCIATED(section))
1400 : CALL section_create(section, __LOCATION__, name="CDFT", &
1401 : description="Parameters needed to set up a constrained DFT calculation."// &
1402 : " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1403 : " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1404 : " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1405 : " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1406 28680 : repeats=.FALSE., citations=[Holmberg2017, Holmberg2018])
1407 :
1408 9560 : NULLIFY (subsection, keyword)
1409 9560 : CALL create_outer_scf_section(subsection)
1410 9560 : CALL section_add_subsection(section, subsection)
1411 9560 : CALL section_release(subsection)
1412 :
1413 9560 : CALL create_becke_constraint_section(subsection)
1414 9560 : CALL section_add_subsection(section, subsection)
1415 9560 : CALL section_release(subsection)
1416 :
1417 9560 : CALL create_hirshfeld_constraint_section(subsection)
1418 9560 : CALL section_add_subsection(section, subsection)
1419 9560 : CALL section_release(subsection)
1420 :
1421 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1422 : description="Specifies the type of constraint used.", &
1423 : usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1424 : enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1425 : enum_i_vals=[outer_scf_none, outer_scf_hirshfeld_constraint, &
1426 : outer_scf_becke_constraint], &
1427 : enum_desc=s2a("No constraint (disables section).", &
1428 : "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1429 : "Requires corresponding section. Not as extensively tested.", &
1430 : "Becke constraint. Requires corresponding section."), &
1431 : citations=[Becke1988b], &
1432 19120 : default_i_val=outer_scf_none)
1433 9560 : CALL section_add_keyword(section, keyword)
1434 9560 : CALL keyword_release(keyword)
1435 :
1436 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1437 : description="Constraint force constants (Lagrange multipliers). "// &
1438 : "Give one value per constraint group.", &
1439 : type_of_var=real_t, n_var=-1, &
1440 9560 : default_r_val=0.0_dp)
1441 9560 : CALL section_add_keyword(section, keyword)
1442 9560 : CALL keyword_release(keyword)
1443 :
1444 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
1445 : description="Constraint target values. Give one value per constraint group. "// &
1446 : "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1447 : "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1448 : "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1449 : "Note that core charges are not subtracted from the target value.", &
1450 : usage="TARGET {real}", repeats=.FALSE., &
1451 : type_of_var=real_t, n_var=-1, &
1452 9560 : default_r_val=0.0_dp)
1453 9560 : CALL section_add_keyword(section, keyword)
1454 9560 : CALL keyword_release(keyword)
1455 :
1456 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1457 : description="Calculate atomic CDFT charges with selected weight function"// &
1458 : " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1459 : " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1460 : " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1461 : " default pw_pool max cache, calculation of atomic CDFT charges"// &
1462 : " will prompt harmless warnings during deallocation of atomic grids.", &
1463 : usage="ATOMIC_CHARGES", &
1464 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1465 9560 : CALL section_add_keyword(section, keyword)
1466 9560 : CALL keyword_release(keyword)
1467 :
1468 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_FILE_NAME", variants=["FRAGMENT_A_FILE"], &
1469 : description="Name of the reference total electron density cube file for fragment A."// &
1470 : " May include a path. The reference electron density needs to be outputted"// &
1471 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1472 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1473 19120 : default_lc_val="fragment_a.cube")
1474 9560 : CALL section_add_keyword(section, keyword)
1475 9560 : CALL keyword_release(keyword)
1476 :
1477 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_FILE_NAME", variants=["FRAGMENT_B_FILE"], &
1478 : description="Name of the reference total electron density cube file for fragment B."// &
1479 : " May include a path. The reference electron density needs to be outputted"// &
1480 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1481 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1482 19120 : default_lc_val="fragment_b.cube")
1483 9560 : CALL section_add_keyword(section, keyword)
1484 9560 : CALL keyword_release(keyword)
1485 :
1486 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_SPIN_FILE", &
1487 : variants=["FRAGMENT_A_SPIN_FILE_NAME"], &
1488 : description="Name of the reference spin density cube file for fragment A."// &
1489 : " May include a path. The reference spin density needs to be outputted"// &
1490 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1491 : usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1492 19120 : default_lc_val="fragment_a_spin.cube")
1493 9560 : CALL section_add_keyword(section, keyword)
1494 9560 : CALL keyword_release(keyword)
1495 :
1496 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_SPIN_FILE", &
1497 : variants=["FRAGMENT_B_SPIN_FILE_NAME"], &
1498 : description="Name of the reference spin density cube file for fragment B."// &
1499 : " May include a path. The reference spin density needs to be outputted"// &
1500 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1501 : usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1502 19120 : default_lc_val="fragment_b_spin.cube")
1503 9560 : CALL section_add_keyword(section, keyword)
1504 9560 : CALL keyword_release(keyword)
1505 :
1506 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_A", &
1507 : description="Logical which determines if the reference spin difference density "// &
1508 : "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1509 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1510 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1511 : "FLIP_FRAGMENT_B.", &
1512 : usage="FLIP_FRAGMENT_A", &
1513 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1514 9560 : CALL section_add_keyword(section, keyword)
1515 9560 : CALL keyword_release(keyword)
1516 :
1517 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_B", &
1518 : description="Logical which determines if the reference spin difference density "// &
1519 : "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1520 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1521 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1522 : "FLIP_FRAGMENT_A.", &
1523 : usage="FLIP_FRAGMENT_B", &
1524 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1525 9560 : CALL section_add_keyword(section, keyword)
1526 9560 : CALL keyword_release(keyword)
1527 :
1528 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1529 : description="Controls the printing of basic info about the method.", &
1530 9560 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1531 :
1532 : CALL section_create(subsection, __LOCATION__, name="WEIGHT_FUNCTION", &
1533 : description="Controls the printing of cube files with "// &
1534 : "the CDFT weight function(s). Intended for single-point testing. "// &
1535 : "In multistep simulations, generated cube files are overwritten each step.", &
1536 9560 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1537 :
1538 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1539 : description="The stride (X,Y,Z) used to write the cube file "// &
1540 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1541 : " 1 number valid for all components.", &
1542 9560 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1543 9560 : CALL section_add_keyword(subsection, keyword)
1544 9560 : CALL keyword_release(keyword)
1545 :
1546 9560 : CALL section_add_subsection(print_key, subsection)
1547 9560 : CALL section_release(subsection)
1548 :
1549 9560 : CALL section_add_subsection(section, print_key)
1550 9560 : CALL section_release(print_key)
1551 :
1552 : CALL section_create(group_section, __LOCATION__, name="ATOM_GROUP", &
1553 : description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1554 : "this section creates a new constraint.", &
1555 9560 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
1556 :
1557 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1558 : description="Specifies the list of atoms that are included in the constraint group.", &
1559 : usage="ATOMS {integer} {integer} .. {integer}", &
1560 9560 : n_var=-1, type_of_var=integer_t)
1561 9560 : CALL section_add_keyword(group_section, keyword)
1562 9560 : CALL keyword_release(keyword)
1563 :
1564 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
1565 : description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1566 : usage="COEFF 1.0 -1.0", repeats=.TRUE., &
1567 9560 : type_of_var=real_t, n_var=-1)
1568 9560 : CALL section_add_keyword(group_section, keyword)
1569 9560 : CALL keyword_release(keyword)
1570 :
1571 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE ", &
1572 : description="Determines what type of constraint to apply. ", &
1573 : usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1574 : enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1575 : enum_i_vals=[cdft_charge_constraint, cdft_magnetization_constraint, &
1576 : cdft_alpha_constraint, cdft_beta_constraint], &
1577 : enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1578 : "Magnetization density constraint (rho_alpha - rho_beta).", &
1579 : "Alpha spin density constraint.", &
1580 : "Beta spin density constraint."), &
1581 9560 : default_i_val=cdft_charge_constraint)
1582 9560 : CALL section_add_keyword(group_section, keyword)
1583 9560 : CALL keyword_release(keyword)
1584 :
1585 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_CONSTRAINT", &
1586 : description="Use a fragment based constraint. "// &
1587 : "Takes as input the electron densities of two isolated fragments in the "// &
1588 : "same geometry that they have in the full system. "// &
1589 : "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1590 : "For magnetization density constraints, additional files containing the spin difference "// &
1591 : "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1592 : "With this keyword active, the target value of the constraint is calculated from the "// &
1593 : "the superposition of the isolated fragment densities. Supports only static calculations.", &
1594 : usage="FRAGMENT_CONSTRAINT", &
1595 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1596 9560 : CALL section_add_keyword(group_section, keyword)
1597 9560 : CALL keyword_release(keyword)
1598 :
1599 9560 : CALL section_add_subsection(section, group_section)
1600 9560 : CALL section_release(group_section)
1601 :
1602 : CALL section_create(group_section, __LOCATION__, name="DUMMY_ATOMS", &
1603 : description="Define an extra group of atoms for which only atomic CDFT charges "// &
1604 : "should be computed. The section cannot contain any constraint "// &
1605 : "atoms that were included in section ATOM_GROUP.", &
1606 9560 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1607 :
1608 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1609 : description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1610 : usage="ATOMS {integer} {integer} .. {integer}", &
1611 9560 : n_var=-1, type_of_var=integer_t)
1612 9560 : CALL section_add_keyword(group_section, keyword)
1613 9560 : CALL keyword_release(keyword)
1614 :
1615 9560 : CALL section_add_subsection(section, group_section)
1616 9560 : CALL section_release(group_section)
1617 :
1618 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_PRECOND", &
1619 : description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1620 : "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1621 : "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1622 : usage="REUSE_PRECOND yes", repeats=.FALSE., n_var=1, &
1623 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1624 9560 : CALL section_add_keyword(section, keyword)
1625 9560 : CALL keyword_release(keyword)
1626 :
1627 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FREQ", &
1628 : description="See REUSE_PRECOND.", &
1629 9560 : usage="PRECOND_FREQ {int}", default_i_val=0)
1630 9560 : CALL section_add_keyword(section, keyword)
1631 9560 : CALL keyword_release(keyword)
1632 :
1633 : CALL keyword_create(keyword, __LOCATION__, name="MAX_REUSE", &
1634 : description="Determines how many times a previously built preconditioner can be reused.", &
1635 9560 : usage="MAX_REUSE {int}", default_i_val=0)
1636 9560 : CALL section_add_keyword(section, keyword)
1637 9560 : CALL keyword_release(keyword)
1638 :
1639 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_HISTORY", &
1640 : description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1641 : " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1642 : " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1643 : " MD steps have passed since the last purge."// &
1644 : " The counter is zeroed after each purge.", &
1645 : usage="PURGE_HISTORY yes", repeats=.FALSE., n_var=1, &
1646 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1647 9560 : CALL section_add_keyword(section, keyword)
1648 9560 : CALL keyword_release(keyword)
1649 :
1650 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_FREQ", &
1651 : description="See PURGE_HISTORY.", &
1652 9560 : usage="PURGE_FREQ {int} ", default_i_val=1)
1653 9560 : CALL section_add_keyword(section, keyword)
1654 9560 : CALL keyword_release(keyword)
1655 :
1656 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_OFFSET", &
1657 : description="See PURGE_HISTORY.", &
1658 9560 : usage="PURGE_OFFSET {int} ", default_i_val=1)
1659 9560 : CALL section_add_keyword(section, keyword)
1660 9560 : CALL keyword_release(keyword)
1661 :
1662 : CALL keyword_create(keyword, __LOCATION__, name="COUNTER", &
1663 : description="A counter to track the total number of energy evaluations. Needed by"// &
1664 : " some optimizers to print information. Useful mainly for restarts.", &
1665 9560 : usage="COUNTER {int} ", default_i_val=0)
1666 9560 : CALL section_add_keyword(section, keyword)
1667 9560 : CALL keyword_release(keyword)
1668 :
1669 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1670 : description="Precompute gradients due to constraint during"// &
1671 : " initial formation of constraint and store them in memory. Does"// &
1672 : " nothing if forces are not calculated.", &
1673 : usage="IN_MEMORY", &
1674 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1675 9560 : CALL section_add_keyword(section, keyword)
1676 9560 : CALL keyword_release(keyword)
1677 :
1678 9560 : END SUBROUTINE create_cdft_control_section
1679 :
1680 : ! **************************************************************************************************
1681 : !> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1682 : !> \param section the section to create
1683 : ! **************************************************************************************************
1684 9560 : SUBROUTINE create_hirshfeld_constraint_section(section)
1685 : TYPE(section_type), POINTER :: section
1686 :
1687 : TYPE(keyword_type), POINTER :: keyword
1688 :
1689 9560 : NULLIFY (keyword)
1690 :
1691 9560 : CPASSERT(.NOT. ASSOCIATED(section))
1692 : CALL section_create(section, __LOCATION__, name="HIRSHFELD_CONSTRAINT", &
1693 : description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1694 9560 : n_keywords=11, n_subsections=0, repeats=.FALSE.)
1695 :
1696 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1697 : description="Type of shape function used for Hirshfeld partitioning.", &
1698 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1699 : default_i_val=shape_function_gaussian, &
1700 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1701 : enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1702 : "Atomic density expanded in terms of multiple Gaussians."), &
1703 9560 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1704 9560 : CALL section_add_keyword(section, keyword)
1705 9560 : CALL keyword_release(keyword)
1706 :
1707 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_SHAPE", &
1708 : description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1709 : usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1710 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1711 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1712 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1713 : " 1.0_dp radius for elements with a radius larger than this value.", &
1714 : "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1715 : "Use van der Waals radii to construct Gaussians.", &
1716 : "Use covalent radii to construct Gaussians.", &
1717 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1718 9560 : default_i_val=radius_default)
1719 9560 : CALL section_add_keyword(section, keyword)
1720 9560 : CALL keyword_release(keyword)
1721 :
1722 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_RADIUS", &
1723 : description="Radius parameter controlling the creation of Gaussians.", &
1724 : usage="GAUSSIAN_RADIUS <REAL>", &
1725 : unit_str="angstrom", &
1726 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1727 9560 : type_of_var=real_t, n_var=1)
1728 9560 : CALL section_add_keyword(section, keyword)
1729 9560 : CALL keyword_release(keyword)
1730 :
1731 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1732 : description="Defines custom radii to setup the spherical Gaussians. "// &
1733 : "Give one value per element in the same order as they "// &
1734 : "appear in the input coordinates.", &
1735 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1736 : unit_str="angstrom", &
1737 9560 : type_of_var=real_t, n_var=-1)
1738 9560 : CALL section_add_keyword(section, keyword)
1739 9560 : CALL keyword_release(keyword)
1740 :
1741 : CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", &
1742 : description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1743 : "Gaussian than without unit conversion.", &
1744 : usage="USE_BOHR .TRUE.", &
1745 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1746 9560 : CALL section_add_keyword(section, keyword)
1747 9560 : CALL keyword_release(keyword)
1748 :
1749 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DENSITY", &
1750 : description="Logical to control printing of Hirshfeld densities to .cube file.", &
1751 : usage="PRINT_DENSITY TRUE", &
1752 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1753 9560 : CALL section_add_keyword(section, keyword)
1754 9560 : CALL keyword_release(keyword)
1755 :
1756 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_MEMORY", &
1757 : description="Number of atomic gradients to store in memory.", &
1758 : usage="ATOMS_MEMORY", &
1759 : n_var=1, type_of_var=integer_t, &
1760 9560 : default_i_val=80)
1761 9560 : CALL section_add_keyword(section, keyword)
1762 9560 : CALL keyword_release(keyword)
1763 :
1764 : CALL keyword_create(keyword, __LOCATION__, name="USE_ATOMIC_CUTOFF", &
1765 : description="Logical to control use of ATOMIC_CUTOFF.", &
1766 : usage="USE_ATOMIC_CUTOFF TRUE", &
1767 9560 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1768 9560 : CALL section_add_keyword(section, keyword)
1769 9560 : CALL keyword_release(keyword)
1770 :
1771 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CUTOFF", &
1772 : description="Numerical cutoff for calculation of weight function.", &
1773 9560 : usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1774 9560 : CALL section_add_keyword(section, keyword)
1775 9560 : CALL keyword_release(keyword)
1776 :
1777 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CUTOFF", &
1778 : description="Numerical cutoff for calculation of Hirshfeld densities.", &
1779 9560 : usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1780 9560 : CALL section_add_keyword(section, keyword)
1781 9560 : CALL keyword_release(keyword)
1782 :
1783 9560 : END SUBROUTINE create_hirshfeld_constraint_section
1784 :
1785 : ! **************************************************************************************************
1786 : !> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1787 : !> \param section the section to create
1788 : ! **************************************************************************************************
1789 9560 : SUBROUTINE create_becke_constraint_section(section)
1790 : TYPE(section_type), POINTER :: section
1791 :
1792 : TYPE(keyword_type), POINTER :: keyword
1793 :
1794 9560 : NULLIFY (keyword)
1795 9560 : CPASSERT(.NOT. ASSOCIATED(section))
1796 : CALL section_create(section, __LOCATION__, name="BECKE_CONSTRAINT", &
1797 : description="Define settings influencing the construction of the Becke weight function.", &
1798 19120 : n_keywords=13, repeats=.FALSE., citations=[Becke1988b])
1799 :
1800 : CALL keyword_create(keyword, __LOCATION__, name="ADJUST_SIZE", &
1801 : description="Adjust Becke cell boundaries with atomic"// &
1802 : " radii to generate a heteronuclear cutoff profile. These"// &
1803 : " radii are defined with the keyword ATOMIC_RADII.", &
1804 : usage="ADJUST_SIZE", &
1805 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1806 9560 : CALL section_add_keyword(section, keyword)
1807 9560 : CALL keyword_release(keyword)
1808 :
1809 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1810 : description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1811 : " Give one value per element in the same order as they"// &
1812 : " appear in the input coordinates.", &
1813 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1814 : unit_str="angstrom", &
1815 9560 : type_of_var=real_t, n_var=-1)
1816 9560 : CALL section_add_keyword(section, keyword)
1817 9560 : CALL keyword_release(keyword)
1818 :
1819 : CALL keyword_create(keyword, __LOCATION__, name="SHOULD_SKIP", &
1820 : description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1821 : "move directly to next grid point, thus saving computational resources.", &
1822 : usage="SHOULD_SKIP", &
1823 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1824 9560 : CALL section_add_keyword(section, keyword)
1825 9560 : CALL keyword_release(keyword)
1826 :
1827 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_CONFINE", &
1828 : description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1829 : "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1830 : usage="CAVITY_CONFINE", &
1831 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1832 9560 : CALL section_add_keyword(section, keyword)
1833 9560 : CALL keyword_release(keyword)
1834 :
1835 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_SHAPE", &
1836 : description="Specifies the type of Gaussian cavity used.", &
1837 : usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1838 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1839 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1840 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1841 : " 1.0_dp radius for elements with a radius larger than this value.", &
1842 : "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1843 : "Use van der Waals radii to construct Gaussians.", &
1844 : "Use covalent radii to construct Gaussians.", &
1845 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1846 9560 : default_i_val=radius_default)
1847 9560 : CALL section_add_keyword(section, keyword)
1848 9560 : CALL keyword_release(keyword)
1849 :
1850 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_USE_BOHR", &
1851 : description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1852 : " confinement cavity than without unit conversion.", &
1853 : usage="CAVITY_USE_BOHR TRUE", &
1854 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1855 9560 : CALL section_add_keyword(section, keyword)
1856 9560 : CALL keyword_release(keyword)
1857 :
1858 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_PRINT", &
1859 : description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1860 : " are hardcoded.", &
1861 : usage="CAVITY_PRINT", &
1862 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1863 9560 : CALL section_add_keyword(section, keyword)
1864 9560 : CALL keyword_release(keyword)
1865 :
1866 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_RADIUS", &
1867 : description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1868 : usage="CAVITY_RADIUS <REAL>", &
1869 : unit_str="angstrom", &
1870 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1871 9560 : type_of_var=real_t, n_var=1)
1872 9560 : CALL section_add_keyword(section, keyword)
1873 9560 : CALL keyword_release(keyword)
1874 :
1875 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CAVITY", &
1876 : description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1877 : " density falls below the threshold are ignored.", &
1878 9560 : usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1879 9560 : CALL section_add_keyword(section, keyword)
1880 9560 : CALL keyword_release(keyword)
1881 :
1882 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_TYPE", &
1883 : description="Specifies the type of cutoff used when building the Becke weight function.", &
1884 : usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1885 : enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1886 : enum_i_vals=[becke_cutoff_global, becke_cutoff_element], &
1887 : enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1888 : "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1889 9560 : default_i_val=becke_cutoff_global)
1890 9560 : CALL section_add_keyword(section, keyword)
1891 9560 : CALL keyword_release(keyword)
1892 :
1893 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_CUTOFF", &
1894 : description="Parameter used to select which atoms contribute to the"// &
1895 : " weight function at each real space grid point.", &
1896 : usage="GLOBAL_CUTOFF <REAL>", &
1897 : unit_str="angstrom", &
1898 : default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1899 9560 : type_of_var=real_t, n_var=1)
1900 9560 : CALL section_add_keyword(section, keyword)
1901 9560 : CALL keyword_release(keyword)
1902 :
1903 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT_CUTOFF", &
1904 : description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1905 : " weight function at each real space grid point. Give one value per element in the same"// &
1906 : " order as they appear in the coordinates.", &
1907 : usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.FALSE., &
1908 : unit_str="angstrom", &
1909 9560 : type_of_var=real_t, n_var=-1)
1910 9560 : CALL section_add_keyword(section, keyword)
1911 9560 : CALL keyword_release(keyword)
1912 :
1913 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1914 : description="Precompute gradients due to Becke constraint during"// &
1915 : " initial formation of constraint and store them in memory. Useful"// &
1916 : " in combination with confinement, memory intensive otherwise. Does"// &
1917 : " nothing if forces are not calculated.", &
1918 : usage="IN_MEMORY", &
1919 9560 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1920 9560 : CALL section_add_keyword(section, keyword)
1921 9560 : CALL keyword_release(keyword)
1922 :
1923 9560 : END SUBROUTINE create_becke_constraint_section
1924 :
1925 : ! **************************************************************************************************
1926 : !> \brief creates the input section for parameters related to CDFT specific optimizers
1927 : !> \param section the section to be created
1928 : !> \par History
1929 : !> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1930 : !> \author Nico Holmberg
1931 : ! **************************************************************************************************
1932 32030 : SUBROUTINE create_cdft_opt_section(section)
1933 : TYPE(section_type), POINTER :: section
1934 :
1935 : TYPE(keyword_type), POINTER :: keyword
1936 :
1937 32030 : CPASSERT(.NOT. ASSOCIATED(section))
1938 : CALL section_create(section, __LOCATION__, name="CDFT_OPT", &
1939 : description="Parameters controlling optimization methods that are compatible "// &
1940 : "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1941 : "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1942 : "section.", &
1943 32030 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
1944 :
1945 32030 : NULLIFY (keyword)
1946 :
1947 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_TYPE", &
1948 : description="Specifies the Broyden optimizer variant to use.", &
1949 : usage="BROYDEN_TYPE BT1", &
1950 : default_i_val=broyden_type_1, &
1951 : enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1952 : "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1953 : enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1954 : " is built from MD history if available. Otherwise switches to SD for one"// &
1955 : " SCF iteration until a Jacobian can be built from the SCF history.", &
1956 : "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1957 : "Requires a CDFT SCF procedure to be active.", &
1958 : "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1959 : "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1960 : "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1961 : "(see optimizer NEWTON_LS).", &
1962 : "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1963 : "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1964 : "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1965 : enum_i_vals=[broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1966 : broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1967 32030 : broyden_type_2_ls, broyden_type_2_explicit_ls])
1968 32030 : CALL section_add_keyword(section, keyword)
1969 32030 : CALL keyword_release(keyword)
1970 :
1971 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_TYPE", &
1972 : description="Finite difference method used to calculate the inverse Jacobian "// &
1973 : "needed by some optimizers. Compatible only with CDFT constraints.", &
1974 : usage="JACOBIAN_TYPE FD1", &
1975 : default_i_val=jacobian_fd1, &
1976 : enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1977 : enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1978 : "First order backward difference (one extra energy evaluation per constraint).", &
1979 : "Second order forward difference (two extra energy evaluations per constraint).", &
1980 : "Second order backward difference (two extra energy evaluations per constraint).", &
1981 : "First order central difference (two extra energy evaluations per constraint)."), &
1982 : enum_i_vals=[jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1983 32030 : jacobian_fd2_backward, jacobian_fd1_central])
1984 32030 : CALL section_add_keyword(section, keyword)
1985 32030 : CALL keyword_release(keyword)
1986 :
1987 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_STEP", &
1988 : description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1989 : "Expects one value for all constraints, or one value per constraint.", &
1990 32030 : usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0E-3_dp)
1991 32030 : CALL section_add_keyword(section, keyword)
1992 32030 : CALL keyword_release(keyword)
1993 :
1994 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_FREQ", &
1995 : description="Defines parameters that control how often the explicit Jacobian is built,"// &
1996 : " which is needed by some optimizers. Expects two values. The first value"// &
1997 : " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
1998 : " whereas the latter how many MD steps. The values can be zero (meaning never"// &
1999 : " rebuild) or positive. Both values cannot be zero.", &
2000 : usage="JACOBIAN_FREQ 1 1", n_var=2, &
2001 32030 : default_i_vals=[1, 1], type_of_var=integer_t)
2002 32030 : CALL section_add_keyword(section, keyword)
2003 32030 : CALL keyword_release(keyword)
2004 :
2005 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_RESTART", &
2006 : description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
2007 : usage="JACOBIAN_RESTART TRUE", &
2008 32030 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2009 32030 : CALL section_add_keyword(section, keyword)
2010 32030 : CALL keyword_release(keyword)
2011 :
2012 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_VECTOR", &
2013 : description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
2014 : "Expects n^2 values where n is the total number of constraints. "// &
2015 : "The matrix should be given in row major order.", &
2016 32030 : usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
2017 32030 : CALL section_add_keyword(section, keyword)
2018 32030 : CALL keyword_release(keyword)
2019 :
2020 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LS", &
2021 : description="The maximum number of backtracking line search steps to perform.", &
2022 32030 : usage="MAX_LS 5", default_i_val=5)
2023 32030 : CALL section_add_keyword(section, keyword)
2024 32030 : CALL keyword_release(keyword)
2025 :
2026 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_LS", &
2027 : description="Control parameter for backtracking line search. The step size is reduced by "// &
2028 : "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
2029 32030 : usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
2030 32030 : CALL section_add_keyword(section, keyword)
2031 32030 : CALL keyword_release(keyword)
2032 :
2033 : CALL keyword_create(keyword, __LOCATION__, name="CONTINUE_LS", &
2034 : description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2035 : "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2036 : "line search procedure on the first step that the gradient decreases.", &
2037 : usage="CONTINUE_LS TRUE", &
2038 32030 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2039 32030 : CALL section_add_keyword(section, keyword)
2040 32030 : CALL keyword_release(keyword)
2041 :
2042 32030 : END SUBROUTINE create_cdft_opt_section
2043 :
2044 : END MODULE input_cp2k_scf
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