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 23145 : 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 23145 : NULLIFY (print_key)
92 :
93 23145 : CPASSERT(.NOT. ASSOCIATED(section))
94 : CALL section_create(section, __LOCATION__, name="scf", &
95 : description="Parameters needed to perform an SCF run.", &
96 23145 : n_keywords=18, n_subsections=7, repeats=.FALSE.)
97 :
98 23145 : NULLIFY (subsection)
99 :
100 23145 : CALL create_ot_section(subsection)
101 23145 : CALL section_add_subsection(section, subsection)
102 23145 : CALL section_release(subsection)
103 :
104 23145 : CALL create_diagonalization_section(subsection)
105 23145 : CALL section_add_subsection(section, subsection)
106 23145 : CALL section_release(subsection)
107 :
108 23145 : CALL create_outer_scf_section(subsection)
109 23145 : CALL section_add_subsection(section, subsection)
110 23145 : CALL section_release(subsection)
111 :
112 23145 : CALL create_smear_section(subsection)
113 23145 : CALL section_add_subsection(section, subsection)
114 23145 : CALL section_release(subsection)
115 :
116 23145 : CALL create_mixing_section(subsection)
117 23145 : CALL section_add_subsection(section, subsection)
118 23145 : CALL section_release(subsection)
119 :
120 23145 : CALL create_mom_section(subsection)
121 23145 : CALL section_add_subsection(section, subsection)
122 23145 : CALL section_release(subsection)
123 :
124 23145 : 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 46290 : usage="MAX_ITER_LUMO 100", default_i_val=299)
131 23145 : CALL section_add_keyword(section, keyword)
132 23145 : 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 46290 : usage="EPS_LUMO 1.0E-6", default_r_val=1.0E-5_dp)
138 23145 : CALL section_add_keyword(section, keyword)
139 23145 : CALL keyword_release(keyword)
140 :
141 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
142 : description="Maximum number of inner SCF iterations for one electronic optimization.", &
143 23145 : usage="MAX_SCF 200", default_i_val=50)
144 23145 : CALL section_add_keyword(section, keyword)
145 23145 : 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 46290 : usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
150 23145 : CALL section_add_keyword(section, keyword)
151 23145 : 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 46290 : usage="MAX_DIIS 3", default_i_val=4)
157 23145 : CALL section_add_keyword(section, keyword)
158 23145 : 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 46290 : default_r_val=0.0_dp)
166 23145 : CALL section_add_keyword(section, keyword)
167 23145 : CALL keyword_release(keyword)
168 :
169 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
170 : description="Target convergence threshold for the inner SCF cycle.", &
171 23145 : usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
172 23145 : CALL section_add_keyword(section, keyword)
173 23145 : 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 46290 : usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
178 23145 : CALL section_add_keyword(section, keyword)
179 23145 : 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 23145 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
191 23145 : CALL section_add_keyword(section, keyword)
192 23145 : 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 23145 : usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
197 23145 : CALL section_add_keyword(section, keyword)
198 23145 : 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 23145 : usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
204 23145 : CALL section_add_keyword(section, keyword)
205 23145 : CALL keyword_release(keyword)
206 :
207 : CALL keyword_create( &
208 : keyword, __LOCATION__, name="SCF_GUESS", &
209 : description="Selects how the initial wavefunction or density matrix is generated.", &
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 23145 : history_guess, mopac_guess, eht_guess, sparse_guess, no_guess])
224 23145 : CALL section_add_keyword(section, keyword)
225 23145 : 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 23145 : usage="NROW_BLOCK 31", default_i_val=32)
230 23145 : CALL section_add_keyword(section, keyword)
231 23145 : 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 23145 : usage="NCOL_BLOCK 31", default_i_val=32)
236 23145 : CALL section_add_keyword(section, keyword)
237 23145 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
240 : description="Number of additional molecular orbitals added for each spin channel. "// &
241 : "This is commonly needed for smearing, excited-state, or post-Hartree-Fock calculations. "// &
242 : "Use -1 to add all available orbitals.", &
243 23145 : usage="ADDED_MOS", default_i_val=0, n_var=-1)
244 23145 : CALL section_add_keyword(section, keyword)
245 23145 : CALL keyword_release(keyword)
246 :
247 : CALL keyword_create(keyword, __LOCATION__, &
248 : name="ROKS_SCHEME", &
249 : description="Selects the ROKS scheme when ROKS is applied.", &
250 : usage="ROKS_SCHEME HIGH-SPIN", &
251 : repeats=.FALSE., &
252 : n_var=1, &
253 : enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
254 : enum_i_vals=[general_roks, high_spin_roks], &
255 23145 : default_i_val=high_spin_roks)
256 23145 : CALL section_add_keyword(section, keyword)
257 23145 : CALL keyword_release(keyword)
258 :
259 : CALL keyword_create(keyword, __LOCATION__, &
260 : name="ROKS_F", &
261 : variants=["F_ROKS"], &
262 : description="Allows to define the parameter f for the "// &
263 : "general ROKS scheme.", &
264 : usage="ROKS_F 1/2", &
265 : repeats=.FALSE., &
266 : n_var=1, &
267 : type_of_var=real_t, &
268 46290 : default_r_val=0.5_dp)
269 23145 : CALL section_add_keyword(section, keyword)
270 23145 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, &
273 : name="ROKS_PARAMETERS", &
274 : variants=["ROKS_PARAMETER"], &
275 : description="Allows to define all parameters for the high-spin "// &
276 : "ROKS scheme explicitly. "// &
277 : "The full set of 6 parameters has to be specified "// &
278 : "in the order acc, bcc, aoo, boo, avv, bvv", &
279 : usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
280 : repeats=.FALSE., &
281 : n_var=6, &
282 : type_of_var=real_t, &
283 46290 : default_r_vals=[-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp])
284 23145 : CALL section_add_keyword(section, keyword)
285 23145 : CALL keyword_release(keyword)
286 :
287 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
288 : description="If true, only a warning is issued if an SCF "// &
289 : "iteration has not converged. By default, a run is aborted "// &
290 : "if the required convergence criteria have not been achieved.", &
291 : usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
292 : default_l_val=.FALSE., &
293 23145 : lone_keyword_l_val=.TRUE.)
294 23145 : CALL section_add_keyword(section, keyword)
295 23145 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_SCF_CALCULATION", &
298 : description="Request a SCF type solution even for nonSCF methods. ", &
299 : usage="FORCE_SCF_CALCULATION logical_value", &
300 : default_l_val=.FALSE., &
301 23145 : lone_keyword_l_val=.TRUE.)
302 23145 : CALL section_add_keyword(section, keyword)
303 23145 : CALL keyword_release(keyword)
304 :
305 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
306 23145 : description="Printing of information during the SCF.", repeats=.FALSE.)
307 :
308 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
309 : description="Controls the dumping of the MO restart file during SCF. "// &
310 : "By default keeps a short history of three restarts. "// &
311 : "See also RESTART_HISTORY", &
312 : print_level=low_print_level, common_iter_levels=3, &
313 : each_iter_names=s2a("QS_SCF"), each_iter_values=[20], &
314 23145 : add_last=add_last_numeric, filename="RESTART")
315 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
316 : description="Specifies the maximum number of backup copies.", &
317 : usage="BACKUP_COPIES {int}", &
318 23145 : default_i_val=1)
319 23145 : CALL section_add_keyword(print_key, keyword)
320 23145 : CALL keyword_release(keyword)
321 23145 : CALL section_add_subsection(subsection, print_key)
322 23145 : CALL section_release(print_key)
323 :
324 : CALL cp_print_key_section_create( &
325 : print_key, __LOCATION__, "RESTART_HISTORY", &
326 : description="Dumps unique MO restart files during the run keeping all of them.", &
327 : print_level=low_print_level, common_iter_levels=0, &
328 : each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
329 : each_iter_values=[500, 500, 500, 500, 500, 500, 500], &
330 23145 : filename="RESTART")
331 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
332 : description="Specifies the maximum number of backup copies.", &
333 : usage="BACKUP_COPIES {int}", &
334 23145 : default_i_val=1)
335 23145 : CALL section_add_keyword(print_key, keyword)
336 23145 : CALL keyword_release(keyword)
337 23145 : CALL section_add_subsection(subsection, print_key)
338 23145 : CALL section_release(print_key)
339 :
340 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
341 : description="Controls the printing of basic iteration information during the SCF.", &
342 23145 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
343 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
344 : description="If the printkey is activated switches the printing of timings"// &
345 : " to cumulative (over the SCF).", &
346 23145 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
347 23145 : CALL section_add_keyword(print_key, keyword)
348 23145 : CALL keyword_release(keyword)
349 23145 : CALL section_add_subsection(subsection, print_key)
350 23145 : CALL section_release(print_key)
351 :
352 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
353 : description="Controls the printing of basic information during the SCF.", &
354 23145 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
355 23145 : CALL section_add_subsection(subsection, print_key)
356 23145 : CALL section_release(print_key)
357 :
358 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_ORTHONORMALITY", &
359 : description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
360 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
361 23145 : CALL section_add_subsection(subsection, print_key)
362 23145 : CALL section_release(print_key)
363 :
364 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MAGNITUDE", &
365 : description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
366 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
367 23145 : CALL section_add_subsection(subsection, print_key)
368 23145 : CALL section_release(print_key)
369 :
370 : CALL cp_print_key_section_create(print_key, __LOCATION__, "detailed_energy", &
371 : description="Controls the printing of detailed energy information.", &
372 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
373 23145 : CALL section_add_subsection(subsection, print_key)
374 23145 : CALL section_release(print_key)
375 :
376 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
377 : description="Controls the printing of DIIS information.", &
378 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
379 23145 : CALL section_add_subsection(subsection, print_key)
380 23145 : CALL section_release(print_key)
381 :
382 : CALL cp_print_key_section_create(print_key, __LOCATION__, "total_densities", &
383 : description="Controls the printing of total densities.", &
384 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
385 23145 : CALL section_add_subsection(subsection, print_key)
386 23145 : CALL section_release(print_key)
387 :
388 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Lanczos", &
389 : description="Controls the printing of information on Lanczos refinement iterations.", &
390 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
391 23145 : CALL section_add_subsection(subsection, print_key)
392 23145 : CALL section_release(print_key)
393 :
394 : CALL cp_print_key_section_create( &
395 : print_key, __LOCATION__, "DIAG_SUB_SCF", &
396 : description="Controls the printing of information on subspace diagonalization internal loop. ", &
397 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
398 23145 : CALL section_add_subsection(subsection, print_key)
399 23145 : CALL section_release(print_key)
400 :
401 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Davidson", &
402 : description="Controls the printing of information on Davidson iterations.", &
403 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
404 23145 : CALL section_add_subsection(subsection, print_key)
405 23145 : CALL section_release(print_key)
406 :
407 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FILTER_MATRIX", &
408 : description="Controls the printing of information on Filter Matrix method.", &
409 23145 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
410 23145 : CALL section_add_subsection(subsection, print_key)
411 23145 : CALL section_release(print_key)
412 :
413 : CALL keyword_create(keyword, __LOCATION__, name="DM_RESTART_WRITE", &
414 : description="Write the density matrix into a binary file at the end of the SCF.", &
415 23145 : usage="DM_RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
416 23145 : CALL section_add_keyword(subsection, keyword)
417 23145 : CALL keyword_release(keyword)
418 :
419 23145 : CALL section_add_subsection(section, subsection)
420 23145 : CALL section_release(subsection)
421 :
422 23145 : END SUBROUTINE create_scf_section
423 :
424 : ! **************************************************************************************************
425 : !> \brief creates the structure of the section with SCF parameters
426 : !> controlling an other loop
427 : !> \param section will contain the SCF section
428 : !> \author Joost VandeVondele [2006.03]
429 : ! **************************************************************************************************
430 32984 : SUBROUTINE create_outer_scf_section(section)
431 : TYPE(section_type), POINTER :: section
432 :
433 : TYPE(keyword_type), POINTER :: keyword
434 : TYPE(section_type), POINTER :: subsection
435 :
436 32984 : CPASSERT(.NOT. ASSOCIATED(section))
437 : CALL section_create(section, __LOCATION__, name="OUTER_SCF", &
438 : description="Controls an outer SCF loop, often used to stabilize difficult OT convergence, "// &
439 : "constraints, or other variables wrapped around the inner SCF cycle.", &
440 32984 : n_keywords=13, n_subsections=1, repeats=.FALSE.)
441 :
442 32984 : NULLIFY (keyword)
443 :
444 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
445 : description="Activates the outer SCF loop.", &
446 32984 : usage="&OUTER_SCF ON", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
447 32984 : CALL section_add_keyword(section, keyword)
448 32984 : CALL keyword_release(keyword)
449 :
450 : ! add CDFT_OPT section
451 32984 : NULLIFY (subsection)
452 32984 : CALL create_cdft_opt_section(subsection)
453 32984 : CALL section_add_subsection(section, subsection)
454 32984 : CALL section_release(subsection)
455 :
456 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
457 : description="Specifies which kind of outer SCF should be employed", &
458 : usage="TYPE DDAPC_CONSTRAINT ", &
459 : default_i_val=outer_scf_none, &
460 : enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
461 : "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
462 : enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
463 : "Enforce a constraint on the S2, requires the corresponding section", &
464 : "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
465 : "are defined", &
466 : "Enforce a constraint on a generic CDFT weight population. "// &
467 : "Requires the corresponding section QS&CDFT"// &
468 : " which determines the type of weight used.", &
469 : "Do nothing in the outer loop, useful for resetting the inner loop,"), &
470 : enum_i_vals=[outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
471 32984 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none])
472 32984 : CALL section_add_keyword(section, keyword)
473 32984 : CALL keyword_release(keyword)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
476 : description="Method used to bring the outer loop to a stationary point", &
477 : usage="OPTIMIZER SD", &
478 : default_i_val=outer_scf_optimizer_none, &
479 : enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
480 : enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
481 : "Uses a Direct Inversion in the Iterative Subspace method", &
482 : "Do nothing, useful only with the none type", &
483 : "Bisection of the gradient, useful for difficult one dimensional cases", &
484 : "Broyden's method. Variant defined in BROYDEN_TYPE.", &
485 : "Newton's method. Only compatible with CDFT constraints.", &
486 : "Secant method. Only for one dimensional cases. See Broyden for "// &
487 : "multidimensional cases.", &
488 : "Newton's method with backtracking line search to find the optimal step size. "// &
489 : "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
490 : "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
491 : "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
492 : "each iteration performs a full SCF calculation."), &
493 : enum_i_vals=[outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
494 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
495 : outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
496 32984 : outer_scf_optimizer_newton_ls])
497 32984 : CALL section_add_keyword(section, keyword)
498 32984 : CALL keyword_release(keyword)
499 :
500 : CALL keyword_create(keyword, __LOCATION__, name="BISECT_TRUST_COUNT", &
501 : description="Maximum number of times the same point will be used in bisection,"// &
502 : " a small number guards against the effect of wrongly converged states.", &
503 32984 : usage="BISECT_TRUST_COUNT 5", default_i_val=10)
504 32984 : CALL section_add_keyword(section, keyword)
505 32984 : CALL keyword_release(keyword)
506 :
507 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
508 : description="The target gradient of the outer SCF variables. "// &
509 : "Notice that the EPS_SCF of the inner loop also determines "// &
510 : "the value that can be reached in the outer loop, "// &
511 : "typically EPS_SCF of the outer loop must be smaller "// &
512 : "than or equal to EPS_SCF of the inner loop.", &
513 32984 : usage="EPS_SCF 1.0E-6 ", default_r_val=1.0E-5_dp)
514 32984 : CALL section_add_keyword(section, keyword)
515 32984 : CALL keyword_release(keyword)
516 :
517 : CALL keyword_create(keyword, __LOCATION__, name="DIIS_BUFFER_LENGTH", &
518 : description="Maximum number of DIIS vectors used ", &
519 32984 : usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
520 32984 : CALL section_add_keyword(section, keyword)
521 32984 : CALL keyword_release(keyword)
522 :
523 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
524 : description="Number of past states used in the extrapolation of the variables during e.g. MD", &
525 32984 : usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
526 32984 : CALL section_add_keyword(section, keyword)
527 32984 : CALL keyword_release(keyword)
528 :
529 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
530 : description="Maximum number of outer SCF loops.", &
531 32984 : usage="MAX_SCF 20", default_i_val=50)
532 32984 : CALL section_add_keyword(section, keyword)
533 32984 : CALL keyword_release(keyword)
534 :
535 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
536 : description="The initial step_size used in the optimizer (currently steepest descent). "// &
537 : "Note that in cases where a sadle point is sought for (constrained DFT),"// &
538 : " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
539 : "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
540 : "optimizer.", &
541 32984 : usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
542 32984 : CALL section_add_keyword(section, keyword)
543 32984 : CALL keyword_release(keyword)
544 :
545 32984 : END SUBROUTINE create_outer_scf_section
546 :
547 : ! **************************************************************************************************
548 : !> \brief makes the orbital transformation section
549 : !> \param section ...
550 : !> \par History
551 : !> 11.2004 created [Joost VandeVondele]
552 : ! **************************************************************************************************
553 46290 : SUBROUTINE create_ot_section(section)
554 : TYPE(section_type), POINTER :: section
555 :
556 : TYPE(keyword_type), POINTER :: keyword
557 :
558 46290 : CPASSERT(.NOT. ASSOCIATED(section))
559 : CALL section_create(section, __LOCATION__, name="OT", &
560 : description="Sets the various options for the orbital transformation (OT) method. "// &
561 : "Default settings already provide an efficient, yet robust method. "// &
562 : "Most systems benefit from using the FULL_ALL preconditioner "// &
563 : "combined with a small value (0.001) of ENERGY_GAP. "// &
564 : "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
565 : "**Advantages:** "// &
566 : "It's fast, because no expensive diagonalisation is performed. "// &
567 : "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
568 : "**Disadvantages:** "// &
569 : "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
570 : "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
571 : n_keywords=27, n_subsections=0, repeats=.FALSE., &
572 138870 : citations=[VandeVondele2003, Weber2008])
573 :
574 46290 : NULLIFY (keyword)
575 :
576 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
577 : description="controls the activation of the ot method", &
578 : usage="&OT T", &
579 : default_l_val=.FALSE., &
580 46290 : lone_keyword_l_val=.TRUE.)
581 46290 : CALL section_add_keyword(section, keyword)
582 46290 : CALL keyword_release(keyword)
583 :
584 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
585 : description="Algorithm to be used for OT", &
586 : usage="ALGORITHM STRICT", &
587 : default_i_val=ot_algo_taylor_or_diag, &
588 : enum_c_vals=s2a("STRICT", "IRAC"), &
589 : enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
590 : "Orbital Transformation based Iterative Refinement "// &
591 : "of the Approximative Congruence transformation (OT/IR)."), &
592 : enum_i_vals=[ot_algo_taylor_or_diag, ot_algo_irac], &
593 185160 : citations=[VandeVondele2003, VandeVondele2005a, Weber2008])
594 46290 : CALL section_add_keyword(section, keyword)
595 46290 : CALL keyword_release(keyword)
596 :
597 : CALL keyword_create(keyword, __LOCATION__, name="IRAC_DEGREE", &
598 : description="The refinement polynomial degree (2, 3 or 4).", &
599 : usage="IRAC_DEGREE 4", &
600 46290 : default_i_val=4)
601 46290 : CALL section_add_keyword(section, keyword)
602 46290 : CALL keyword_release(keyword)
603 :
604 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IRAC", &
605 : description="Maximum allowed refinement iteration.", &
606 : usage="MAX_IRAC 5", &
607 46290 : default_i_val=50)
608 46290 : CALL section_add_keyword(section, keyword)
609 46290 : CALL keyword_release(keyword)
610 :
611 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO_IRAC", &
612 : description="The orthogonality method.", &
613 : usage="ORTHO_IRAC POLY", &
614 : default_i_val=ot_chol_irac, &
615 : enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
616 : enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
617 46290 : enum_i_vals=[ot_chol_irac, ot_poly_irac, ot_lwdn_irac])
618 46290 : CALL section_add_keyword(section, keyword)
619 46290 : CALL keyword_release(keyword)
620 :
621 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_FILTER_MATRIX", &
622 : description="Sets the threshold for filtering the matrices.", &
623 : usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
624 46290 : default_r_val=0.0_dp)
625 46290 : CALL section_add_keyword(section, keyword)
626 46290 : CALL keyword_release(keyword)
627 :
628 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC", &
629 : description="Targeted accuracy during the refinement iteration.", &
630 : usage="EPS_IRAC 1.0E-5", &
631 46290 : default_r_val=1.0E-10_dp)
632 46290 : CALL section_add_keyword(section, keyword)
633 46290 : CALL keyword_release(keyword)
634 :
635 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_QUICK_EXIT", &
636 : description="Only one extra refinement iteration is "// &
637 : "done when the norm is below this value.", &
638 : usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
639 46290 : default_r_val=1.0E-5_dp)
640 46290 : CALL section_add_keyword(section, keyword)
641 46290 : CALL keyword_release(keyword)
642 :
643 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_SWITCH", &
644 : description="The algorithm switches to the polynomial "// &
645 : "refinement when the norm is below this value.", &
646 : usage="EPS_IRAC_SWITCH 1.0E-3", &
647 46290 : default_r_val=1.0E-2_dp)
648 46290 : CALL section_add_keyword(section, keyword)
649 46290 : CALL keyword_release(keyword)
650 :
651 : CALL keyword_create(keyword, __LOCATION__, name="ON_THE_FLY_LOC", &
652 : description="On the fly localization of the molecular orbitals. "// &
653 : "Can only be used with OT/IRAC.", &
654 : usage="ON_THE_FLY_LOC T", &
655 46290 : default_l_val=.FALSE.)
656 46290 : CALL section_add_keyword(section, keyword)
657 46290 : CALL keyword_release(keyword)
658 :
659 : CALL keyword_create( &
660 : keyword, __LOCATION__, name="MINIMIZER", &
661 : description="Minimizer to be used with the OT method", &
662 : usage="MINIMIZER DIIS", &
663 : default_i_val=ot_mini_cg, &
664 : enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
665 : enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
666 : " The total energy should decrease at every OT CG step if the line search is appropriate.", &
667 : "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
668 : "Broyden mixing approximating the inverse Hessian"), &
669 46290 : enum_i_vals=[ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden])
670 46290 : CALL section_add_keyword(section, keyword)
671 46290 : CALL keyword_release(keyword)
672 :
673 : CALL keyword_create(keyword, __LOCATION__, name="SAFE_DIIS", &
674 : variants=["SAFER_DIIS"], &
675 : description="Reject DIIS steps if they point away from the"// &
676 : " minimum, do SD in that case.", &
677 92580 : usage="SAFE_DIIS ON", default_l_val=.TRUE.)
678 46290 : CALL section_add_keyword(section, keyword)
679 46290 : CALL keyword_release(keyword)
680 :
681 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_DIIS", &
682 : description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
683 : " SCF cycles after a switch to DIIS (see eps_diis).", &
684 : usage="MAX_SCF_DIIS 20", &
685 46290 : default_i_val=0)
686 46290 : CALL section_add_keyword(section, keyword)
687 46290 : CALL keyword_release(keyword)
688 :
689 : CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", &
690 : variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
691 : description="Number of history vectors to be used with DIIS or BROYDEN", &
692 : usage="N_DIIS 4", &
693 46290 : default_i_val=7)
694 46290 : CALL section_add_keyword(section, keyword)
695 46290 : CALL keyword_release(keyword)
696 :
697 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_BETA", &
698 : description="Underrelaxation for the broyden mixer", &
699 : usage="BROYDEN_BETA 0.9", &
700 46290 : default_r_val=0.9_dp)
701 46290 : CALL section_add_keyword(section, keyword)
702 46290 : CALL keyword_release(keyword)
703 :
704 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_GAMMA", &
705 : description="Backtracking parameter", &
706 : usage="BROYDEN_GAMMA 0.5", &
707 46290 : default_r_val=0.5_dp)
708 46290 : CALL section_add_keyword(section, keyword)
709 46290 : CALL keyword_release(keyword)
710 :
711 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA", &
712 : description="Curvature of energy functional.", &
713 : usage="BROYDEN_SIGMA 0.25", &
714 46290 : default_r_val=0.25_dp)
715 46290 : CALL section_add_keyword(section, keyword)
716 46290 : CALL keyword_release(keyword)
717 :
718 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ETA", &
719 : description="Dampening of estimated energy curvature.", &
720 : usage="BROYDEN_ETA 0.7", &
721 46290 : default_r_val=0.7_dp)
722 46290 : CALL section_add_keyword(section, keyword)
723 46290 : CALL keyword_release(keyword)
724 :
725 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_OMEGA", &
726 : description="Growth limit of curvature.", &
727 : usage="BROYDEN_OMEGA 1.1", &
728 46290 : default_r_val=1.1_dp)
729 46290 : CALL section_add_keyword(section, keyword)
730 46290 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_DECREASE", &
733 : description="Reduction of curvature on bad approximation.", &
734 : usage="BROYDEN_SIGMA_DECREASE 0.7", &
735 46290 : default_r_val=0.7_dp)
736 46290 : CALL section_add_keyword(section, keyword)
737 46290 : CALL keyword_release(keyword)
738 :
739 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_MIN", &
740 : description="Minimum adaptive curvature.", &
741 : usage="BROYDEN_SIGMA_MIN 0.05", &
742 46290 : default_r_val=0.05_dp)
743 46290 : CALL section_add_keyword(section, keyword)
744 46290 : CALL keyword_release(keyword)
745 :
746 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_FORGET_HISTORY", &
747 : description="Forget history on bad approximation", &
748 : usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.FALSE., &
749 46290 : lone_keyword_l_val=.TRUE.)
750 46290 : CALL section_add_keyword(section, keyword)
751 46290 : CALL keyword_release(keyword)
752 :
753 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ADAPTIVE_SIGMA", &
754 : description="Enable adaptive curvature estimation", &
755 : usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.TRUE., &
756 46290 : lone_keyword_l_val=.TRUE.)
757 46290 : CALL section_add_keyword(section, keyword)
758 46290 : CALL keyword_release(keyword)
759 :
760 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ENABLE_FLIP", &
761 : description="Ensure positive definite update", &
762 : usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.TRUE., &
763 46290 : lone_keyword_l_val=.TRUE.)
764 46290 : CALL section_add_keyword(section, keyword)
765 46290 : CALL keyword_release(keyword)
766 :
767 : CALL keyword_create(keyword, __LOCATION__, name="LINESEARCH", &
768 : variants=["LINE_SEARCH"], &
769 : description="1D line search algorithm to be used with the OT minimizer,"// &
770 : " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
771 : " LINESEARCH GOLD should always find an electronic minimum."// &
772 : " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
773 : " in which successive OT CG steps do not decrease the total energy.", &
774 : usage="LINESEARCH GOLD", &
775 : default_i_val=ls_2pnt, &
776 : enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
777 : enum_desc=s2a("extrapolates usually based on 3 points, "// &
778 : "uses additional points on demand, very robust.", &
779 : "always take steps of fixed length", &
780 : "extrapolate based on 2 points", &
781 : "extrapolate based on 3 points", &
782 : "perform 1D golden section search of the minimum (very expensive)"), &
783 92580 : enum_i_vals=[ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold])
784 46290 : CALL section_add_keyword(section, keyword)
785 46290 : CALL keyword_release(keyword)
786 :
787 : CALL keyword_create( &
788 : keyword, __LOCATION__, name="STEPSIZE", &
789 : description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
790 : " or to improve the CG behavior in the first few steps."// &
791 : " The optimal value depends on the quality of the preconditioner."// &
792 : " A negative values leaves the choice to CP2K depending on the preconditioner.", &
793 : usage="STEPSIZE 0.4", &
794 46290 : default_r_val=-1.0_dp)
795 46290 : CALL section_add_keyword(section, keyword)
796 46290 : CALL keyword_release(keyword)
797 :
798 : CALL keyword_create(keyword, __LOCATION__, name="GOLD_TARGET", &
799 : description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
800 : usage="GOLD_TARGET 0.1", &
801 46290 : default_r_val=0.01_dp)
802 46290 : CALL section_add_keyword(section, keyword)
803 46290 : CALL keyword_release(keyword)
804 :
805 : CALL keyword_create( &
806 : keyword, __LOCATION__, name="PRECONDITIONER", &
807 : description="Type of preconditioner to be used with all minimization schemes. "// &
808 : "They differ in effectiveness, cost of construction, cost of application. "// &
809 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
810 : usage="PRECONDITIONER FULL_ALL", &
811 : default_i_val=ot_precond_full_kinetic, &
812 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
813 : "NONE"), &
814 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
815 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
816 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
817 : "make_preconditioner would dominate the total computational cost.", &
818 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
819 : "but cheaper to construct, "// &
820 : "might be somewhat less robust. Recommended for large systems.", &
821 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
822 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
823 : "use for very large systems.", &
824 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
825 : "skip preconditioning"), &
826 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
827 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none], &
828 185160 : citations=[VandeVondele2003, Weber2008, Schiffmann2015])
829 46290 : CALL section_add_keyword(section, keyword)
830 46290 : CALL keyword_release(keyword)
831 :
832 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
833 : description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
834 : "Options on the algorithm to be used.", &
835 : usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
836 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
837 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
838 : "Reduce is replaced by two restore", &
839 : "Restore uses operator multiply by inverse of the triangular matrix", &
840 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
841 46290 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
842 46290 : CALL section_add_keyword(section, keyword)
843 46290 : CALL keyword_release(keyword)
844 :
845 : CALL keyword_create( &
846 : keyword, __LOCATION__, name="PRECOND_SOLVER", &
847 : description="How the preconditioner is applied to the residual.", &
848 : usage="PRECOND_SOLVER DIRECT", &
849 : default_i_val=ot_precond_solver_default, &
850 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
851 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
852 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
853 : "Cholesky decomposition followed by explicit inversion "// &
854 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
855 : "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
856 : "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
857 : enum_i_vals=[ot_precond_solver_default, &
858 : ot_precond_solver_direct, &
859 : ot_precond_solver_inv_chol, &
860 46290 : ot_precond_solver_update])
861 46290 : CALL section_add_keyword(section, keyword)
862 46290 : CALL keyword_release(keyword)
863 :
864 : CALL keyword_create( &
865 : keyword, __LOCATION__, name="ENERGY_GAP", &
866 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
867 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
868 : "of the gap (can be a small number, e.g. 0.002)."// &
869 : " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
870 : " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
871 : " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
872 : usage="ENERGY_GAP 0.001", &
873 46290 : default_r_val=-1.0_dp)
874 46290 : CALL section_add_keyword(section, keyword)
875 46290 : CALL keyword_release(keyword)
876 :
877 : CALL keyword_create( &
878 : keyword, __LOCATION__, name="EPS_TAYLOR", &
879 : variants=["EPSTAYLOR"], &
880 : description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
881 : usage="EPS_TAYLOR 1.0E-15", &
882 92580 : default_r_val=1.0E-16_dp)
883 46290 : CALL section_add_keyword(section, keyword)
884 46290 : CALL keyword_release(keyword)
885 :
886 : CALL keyword_create( &
887 : keyword, __LOCATION__, name="MAX_TAYLOR", &
888 : description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
889 : " a slightly higher order could sometimes result in a small speedup.", &
890 : usage="MAX_TAYLOR 5", &
891 46290 : default_i_val=4)
892 46290 : CALL section_add_keyword(section, keyword)
893 46290 : CALL keyword_release(keyword)
894 :
895 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION", &
896 : description="Introduce additional variables so that rotations of the occupied"// &
897 : " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
898 : " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
899 : " or fractional occupations.", &
900 : usage="ROTATION", lone_keyword_l_val=.TRUE., &
901 46290 : default_l_val=.FALSE.)
902 46290 : CALL section_add_keyword(section, keyword)
903 46290 : CALL keyword_release(keyword)
904 :
905 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
906 : description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
907 : "(requires ROTATION and FD smearing to be active).", &
908 : usage="ENERGIES", lone_keyword_l_val=.TRUE., &
909 46290 : default_l_val=.FALSE.)
910 46290 : CALL section_add_keyword(section, keyword)
911 46290 : CALL keyword_release(keyword)
912 :
913 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_PRECONDITIONER", &
914 : description="Preconditioner with the occupation numbers (FD smearing)", &
915 : usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.TRUE., &
916 46290 : default_l_val=.FALSE.)
917 46290 : CALL section_add_keyword(section, keyword)
918 46290 : CALL keyword_release(keyword)
919 :
920 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY", &
921 : description="Add a non-diagonal energy penalty (FD smearing)", &
922 : usage="NONDIAG_ENERGY", lone_keyword_l_val=.TRUE., &
923 46290 : default_l_val=.FALSE.)
924 46290 : CALL section_add_keyword(section, keyword)
925 46290 : CALL keyword_release(keyword)
926 :
927 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY_STRENGTH", &
928 : description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
929 46290 : usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
930 46290 : CALL section_add_keyword(section, keyword)
931 46290 : CALL keyword_release(keyword)
932 :
933 46290 : END SUBROUTINE create_ot_section
934 :
935 : ! **************************************************************************************************
936 : !> \brief creates the diagonalization section
937 : !> \param section ...
938 : !> \par History
939 : !> 10.2008 created [JGH]
940 : ! **************************************************************************************************
941 23145 : SUBROUTINE create_diagonalization_section(section)
942 : TYPE(section_type), POINTER :: section
943 :
944 : TYPE(keyword_type), POINTER :: keyword
945 : TYPE(section_type), POINTER :: subsection
946 :
947 23145 : CPASSERT(.NOT. ASSOCIATED(section))
948 : CALL section_create(section, __LOCATION__, name="DIAGONALIZATION", &
949 : description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
950 23145 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
951 :
952 23145 : NULLIFY (keyword)
953 :
954 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
955 : description="controls the activation of the diagonalization method", &
956 : usage="&DIAGONALIZATION T", &
957 : default_l_val=.FALSE., &
958 23145 : lone_keyword_l_val=.TRUE.)
959 23145 : CALL section_add_keyword(section, keyword)
960 23145 : CALL keyword_release(keyword)
961 :
962 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
963 : description="Algorithm to be used for diagonalization", &
964 : usage="ALGORITHM STANDARD", &
965 : default_i_val=diag_standard, &
966 : enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
967 : enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
968 : "Iterative diagonalization using OT method", &
969 : "Block Krylov-space approach to self-consistent diagonalisation", &
970 : "Preconditioned blocked Davidson", &
971 : "Filter matrix diagonalization"), &
972 : enum_i_vals=[diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
973 23145 : diag_filter_matrix])
974 23145 : CALL section_add_keyword(section, keyword)
975 23145 : CALL keyword_release(keyword)
976 :
977 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_THRESHOLD", &
978 : description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
979 : usage="JACOBI_THRESHOLD 1.0E-6", &
980 : default_r_val=1.0E-7_dp, &
981 46290 : citations=[Stewart1982])
982 23145 : CALL section_add_keyword(section, keyword)
983 23145 : CALL keyword_release(keyword)
984 :
985 : CALL keyword_create(keyword, __LOCATION__, name="EPS_JACOBI", &
986 : description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
987 : "method using Jacobi rotations is activated. This method is much faster than a "// &
988 : "real diagonalization and it is even speeding up while achieving full convergence. "// &
989 : "However, it needs a pre-converged wavefunction obtained by at least one real "// &
990 : "diagonalization which is further optimized while keeping the original eigenvalue "// &
991 : "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
992 : "up calculations for large systems e.g. using a semi-empirical method.", &
993 : usage="EPS_JACOBI 1.0E-5", &
994 : default_r_val=0.0_dp, &
995 46290 : citations=[Stewart1982])
996 23145 : CALL section_add_keyword(section, keyword)
997 23145 : CALL keyword_release(keyword)
998 :
999 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT", &
1000 : description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
1001 : usage="EPS_ADAPT 0.01", &
1002 23145 : default_r_val=0._dp)
1003 23145 : CALL section_add_keyword(section, keyword)
1004 23145 : CALL keyword_release(keyword)
1005 :
1006 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1007 : description="Maximum number of iterations in iterative diagonalization", &
1008 : usage="MAX_ITER 20", &
1009 23145 : default_i_val=2)
1010 23145 : CALL section_add_keyword(section, keyword)
1011 23145 : CALL keyword_release(keyword)
1012 :
1013 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1014 : description="Required accuracy in iterative diagonalization", &
1015 : usage="EPS_ITER 1.e-8", &
1016 23145 : default_r_val=1.e-8_dp)
1017 23145 : CALL section_add_keyword(section, keyword)
1018 23145 : CALL keyword_release(keyword)
1019 :
1020 23145 : NULLIFY (subsection)
1021 23145 : CALL create_ot_section(subsection)
1022 23145 : CALL section_add_subsection(section, subsection)
1023 23145 : CALL section_release(subsection)
1024 :
1025 23145 : NULLIFY (subsection)
1026 23145 : CALL create_krylov_section(subsection)
1027 23145 : CALL section_add_subsection(section, subsection)
1028 23145 : CALL section_release(subsection)
1029 :
1030 23145 : NULLIFY (subsection)
1031 23145 : CALL create_diag_subspace_section(subsection)
1032 23145 : CALL section_add_subsection(section, subsection)
1033 23145 : CALL section_release(subsection)
1034 :
1035 23145 : NULLIFY (subsection)
1036 23145 : CALL create_davidson_section(subsection)
1037 23145 : CALL section_add_subsection(section, subsection)
1038 23145 : CALL section_release(subsection)
1039 :
1040 23145 : NULLIFY (subsection)
1041 23145 : CALL create_filtermatrix_section(subsection)
1042 23145 : CALL section_add_subsection(section, subsection)
1043 23145 : CALL section_release(subsection)
1044 :
1045 23145 : END SUBROUTINE create_diagonalization_section
1046 :
1047 : ! **************************************************************************************************
1048 : !> \brief ...
1049 : !> \param section ...
1050 : ! **************************************************************************************************
1051 23145 : SUBROUTINE create_davidson_section(section)
1052 : TYPE(section_type), POINTER :: section
1053 :
1054 : TYPE(keyword_type), POINTER :: keyword
1055 :
1056 23145 : CPASSERT(.NOT. ASSOCIATED(section))
1057 : CALL section_create(section, __LOCATION__, name="DAVIDSON", &
1058 : description=" ", &
1059 23145 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1060 :
1061 23145 : NULLIFY (keyword)
1062 :
1063 : CALL keyword_create( &
1064 : keyword, __LOCATION__, name="PRECONDITIONER", &
1065 : description="Type of preconditioner to be used with all minimization schemes. ", &
1066 : usage="PRECONDITIONER FULL_ALL", &
1067 : default_i_val=ot_precond_full_all, &
1068 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1069 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1070 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1071 : "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1072 : "skip preconditioning"), &
1073 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none], &
1074 46290 : citations=[VandeVondele2003])
1075 23145 : CALL section_add_keyword(section, keyword)
1076 23145 : CALL keyword_release(keyword)
1077 :
1078 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_SOLVER", &
1079 : description="How the preconditioner is applied to the residual.", &
1080 : usage="PRECOND_SOLVER DIRECT", &
1081 : default_i_val=ot_precond_solver_default, &
1082 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1083 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1084 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1085 : "Cholesky decomposition followed by explicit inversion "// &
1086 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1087 : enum_i_vals=[ot_precond_solver_default, &
1088 : ot_precond_solver_direct, &
1089 23145 : ot_precond_solver_inv_chol])
1090 23145 : CALL section_add_keyword(section, keyword)
1091 23145 : CALL keyword_release(keyword)
1092 :
1093 : CALL keyword_create( &
1094 : keyword, __LOCATION__, name="ENERGY_GAP", &
1095 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1096 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1097 : "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1098 : " will tame the preconditioner in case of poor initial guesses.", &
1099 : usage="ENERGY_GAP 0.001", &
1100 23145 : default_r_val=0.2_dp)
1101 23145 : CALL section_add_keyword(section, keyword)
1102 23145 : CALL keyword_release(keyword)
1103 :
1104 : CALL keyword_create(keyword, __LOCATION__, name="NEW_PREC_EACH", &
1105 : description="Number of SCF iterations after which a new Preconditioner is computed", &
1106 23145 : usage="NEW_PREC_EACH 10", default_i_val=20)
1107 23145 : CALL section_add_keyword(section, keyword)
1108 23145 : CALL keyword_release(keyword)
1109 :
1110 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_PREC", &
1111 : description="First SCF iteration at which a Preconditioner is employed", &
1112 23145 : usage="FIRST_PREC 1", default_i_val=1)
1113 23145 : CALL section_add_keyword(section, keyword)
1114 23145 : CALL keyword_release(keyword)
1115 :
1116 : CALL keyword_create(keyword, __LOCATION__, name="CONV_MOS_PERCENT", &
1117 : description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1118 : " before the SCF iteration is completed and a new Hamiltonian is computed", &
1119 23145 : usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1120 23145 : CALL section_add_keyword(section, keyword)
1121 23145 : CALL keyword_release(keyword)
1122 :
1123 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE_MOS", &
1124 : description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1125 : usage="SPARSE_MOS", default_l_val=.TRUE., &
1126 23145 : lone_keyword_l_val=.TRUE.)
1127 23145 : CALL section_add_keyword(section, keyword)
1128 23145 : CALL keyword_release(keyword)
1129 :
1130 23145 : END SUBROUTINE create_davidson_section
1131 :
1132 : ! **************************************************************************************************
1133 : !> \brief ...
1134 : !> \param section ...
1135 : ! **************************************************************************************************
1136 23145 : SUBROUTINE create_krylov_section(section)
1137 : TYPE(section_type), POINTER :: section
1138 :
1139 : TYPE(keyword_type), POINTER :: keyword
1140 :
1141 23145 : CPASSERT(.NOT. ASSOCIATED(section))
1142 : CALL section_create(section, __LOCATION__, name="KRYLOV", &
1143 : description=" ", &
1144 23145 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1145 :
1146 23145 : NULLIFY (keyword)
1147 :
1148 : CALL keyword_create(keyword, __LOCATION__, name="NKRYLOV", &
1149 : description="Dimension of the Krylov space used for the Lanczos refinement", &
1150 : usage="NKRYLOV 20", &
1151 23145 : default_i_val=4)
1152 23145 : CALL section_add_keyword(section, keyword)
1153 23145 : CALL keyword_release(keyword)
1154 :
1155 : CALL keyword_create(keyword, __LOCATION__, name="NBLOCK", &
1156 : description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1157 : usage="NBLOCK 1", &
1158 23145 : default_i_val=32)
1159 23145 : CALL section_add_keyword(section, keyword)
1160 23145 : CALL keyword_release(keyword)
1161 :
1162 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KRYLOV", &
1163 : description="Convergence criterion for the MOs", &
1164 : usage="EPS_KRYLOV 0.00001", &
1165 23145 : default_r_val=0.0000001_dp)
1166 23145 : CALL section_add_keyword(section, keyword)
1167 23145 : CALL keyword_release(keyword)
1168 :
1169 : CALL keyword_create(keyword, __LOCATION__, name="EPS_STD_DIAG", &
1170 : description="Level of convergence to be reached before starting the Lanczos procedure."// &
1171 : " Above this threshold a standard diagonalization method is used."// &
1172 : " If negative Lanczos is started at the first iteration", &
1173 : usage="EPS_STD_DIAG 0.001", &
1174 23145 : default_r_val=-1.0_dp)
1175 23145 : CALL section_add_keyword(section, keyword)
1176 23145 : CALL keyword_release(keyword)
1177 :
1178 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_MOS_CONV", &
1179 : description="This requires to check the convergence of MOS also when standard "// &
1180 : "diagonalization steps are performed, if the block krylov approach is active.", &
1181 : usage="CHECK_MOS_CONV T", &
1182 : default_l_val=.FALSE., &
1183 23145 : lone_keyword_l_val=.TRUE.)
1184 23145 : CALL section_add_keyword(section, keyword)
1185 23145 : CALL keyword_release(keyword)
1186 :
1187 23145 : END SUBROUTINE create_krylov_section
1188 :
1189 : ! **************************************************************************************************
1190 : !> \brief ...
1191 : !> \param section ...
1192 : ! **************************************************************************************************
1193 23145 : SUBROUTINE create_diag_subspace_section(section)
1194 : TYPE(section_type), POINTER :: section
1195 :
1196 : TYPE(keyword_type), POINTER :: keyword
1197 : TYPE(section_type), POINTER :: subsection
1198 :
1199 23145 : CPASSERT(.NOT. ASSOCIATED(section))
1200 : CALL section_create(section, __LOCATION__, name="DIAG_SUB_SCF", &
1201 : description="Activation of self-consistenf subspace refinement by diagonalization "// &
1202 : "of H by adjusting the occupation but keeping the MOS unchanged.", &
1203 23145 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
1204 :
1205 23145 : NULLIFY (keyword, subsection)
1206 :
1207 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1208 : description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1209 : usage="&DIAG_SUB_SCF T", &
1210 : default_l_val=.FALSE., &
1211 23145 : lone_keyword_l_val=.TRUE.)
1212 23145 : CALL section_add_keyword(section, keyword)
1213 23145 : CALL keyword_release(keyword)
1214 :
1215 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1216 : description="Maximum number of iterations for the SCF inner loop", &
1217 : usage="MAX_ITER 20", &
1218 23145 : default_i_val=2)
1219 23145 : CALL section_add_keyword(section, keyword)
1220 23145 : CALL keyword_release(keyword)
1221 :
1222 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ENE", &
1223 : description="Required energy accuracy for convergence of subspace diagonalization", &
1224 : usage="EPS_ENE 1.e-8", &
1225 23145 : default_r_val=1.e-4_dp)
1226 23145 : CALL section_add_keyword(section, keyword)
1227 23145 : CALL keyword_release(keyword)
1228 :
1229 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT_SCF", &
1230 : description="Required density matrix accuracy as compared to current SCF convergence", &
1231 : usage="EPS_ADAPT_SCF 1.e-1", &
1232 23145 : default_r_val=1._dp)
1233 23145 : CALL section_add_keyword(section, keyword)
1234 23145 : CALL keyword_release(keyword)
1235 :
1236 : CALL keyword_create( &
1237 : keyword, __LOCATION__, name="EPS_SKIP_SUB_DIAG", &
1238 : description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1239 : " Above this threshold only the outer diagonalization method is used."// &
1240 : " If negative the subspace rotation is started at the first iteration", &
1241 : usage="EPS_SKIP_SUB_DIAG 0.001", &
1242 23145 : default_r_val=-1.0_dp)
1243 23145 : CALL section_add_keyword(section, keyword)
1244 23145 : CALL keyword_release(keyword)
1245 :
1246 23145 : CALL create_mixing_section(subsection)
1247 23145 : CALL section_add_subsection(section, subsection)
1248 23145 : CALL section_release(subsection)
1249 23145 : END SUBROUTINE create_diag_subspace_section
1250 :
1251 : ! **************************************************************************************************
1252 : !> \brief Create CP2K input section for the smearing of occupation numbers
1253 : !> \param section ...
1254 : !> \date 27.08.2008
1255 : !> \author Matthias Krack (MK)
1256 : !> \version 1.0
1257 : ! **************************************************************************************************
1258 23145 : SUBROUTINE create_smear_section(section)
1259 :
1260 : TYPE(section_type), POINTER :: section
1261 :
1262 : TYPE(keyword_type), POINTER :: keyword
1263 :
1264 23145 : CPASSERT(.NOT. ASSOCIATED(section))
1265 :
1266 : CALL section_create(section, __LOCATION__, &
1267 : name="SMEAR", &
1268 : description="Controls smearing of MO occupation numbers for systems with small or zero gaps.", &
1269 : n_keywords=6, &
1270 : n_subsections=0, &
1271 23145 : repeats=.FALSE.)
1272 :
1273 23145 : NULLIFY (keyword)
1274 :
1275 : CALL keyword_create(keyword, __LOCATION__, &
1276 : name="_SECTION_PARAMETERS_", &
1277 : description="Controls the activation of smearing", &
1278 : usage="&SMEAR ON", &
1279 : default_l_val=.FALSE., &
1280 23145 : lone_keyword_l_val=.TRUE.)
1281 23145 : CALL section_add_keyword(section, keyword)
1282 23145 : CALL keyword_release(keyword)
1283 :
1284 : CALL keyword_create(keyword, __LOCATION__, &
1285 : name="METHOD", &
1286 : description="Selects the smearing method to apply.", &
1287 : usage="METHOD Fermi_Dirac", &
1288 : default_i_val=smear_gaussian, &
1289 : enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST", "GAUSSIAN", &
1290 : "METHFESSEL_PAXTON", "MARZARI_VANDERBILT"), &
1291 : enum_i_vals=[smear_fermi_dirac, smear_energy_window, smear_list, &
1292 : smear_gaussian, smear_mp, smear_mv], &
1293 : enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE. "// &
1294 : "Use this method if the temperature equivalence is important for you, "// &
1295 : "e.g. if you want to compute some properties based on the occupations. "// &
1296 : "If you use this method without interest in electronic temperature, "// &
1297 : "it's suggested to use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
1298 : "to ELECTRONIC_TEMPERATURE = 0. Note the forces and stress are consistent "// &
1299 : "with the free energy and not with the extrapolated energy.", &
1300 : "Energy window defined by the keyword WINDOW_SIZE.", &
1301 : "Use a fixed list of occupations.", &
1302 : "Gaussian broadening with width SIGMA; should work well in most cases. "// &
1303 : "With this method you have to use extrapolated results from finite "// &
1304 : "SIGMA results to SIGMA = 0, but usually this value would not be quite "// &
1305 : "accurate without systematically reducing SIGMA. Note the forces and stress "// &
1306 : "are consistent with the free energy and not with the extrapolated energy.", &
1307 : "First-order Methfessel-Paxton distribution with width SIGMA. Don't "// &
1308 : "use it for semiconductors and insulators because the partial "// &
1309 : "occupancies can be unphysical and thus lead to wrong results.", &
1310 23145 : "Marzari-Vanderbilt cold smearing with width SIGMA."))
1311 23145 : CALL section_add_keyword(section, keyword)
1312 23145 : CALL keyword_release(keyword)
1313 :
1314 : CALL keyword_create(keyword, __LOCATION__, &
1315 : name="LIST", &
1316 : description="A list of fractional occupations to use. Must match the number of states "// &
1317 : "and sum up to the correct number of electrons", &
1318 : repeats=.FALSE., &
1319 : n_var=-1, &
1320 : type_of_var=real_t, &
1321 23145 : usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1322 23145 : CALL section_add_keyword(section, keyword)
1323 23145 : CALL keyword_release(keyword)
1324 :
1325 : CALL keyword_create(keyword, __LOCATION__, &
1326 : name="ELECTRONIC_TEMPERATURE", &
1327 : variants=s2a("ELEC_TEMP", "TELEC"), &
1328 : description="Electronic temperature used for Fermi-Dirac smearing.", &
1329 : repeats=.FALSE., &
1330 : n_var=1, &
1331 : type_of_var=real_t, &
1332 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1333 : unit_str="K", &
1334 23145 : usage="ELECTRONIC_TEMPERATURE [K] 300")
1335 23145 : CALL section_add_keyword(section, keyword)
1336 23145 : CALL keyword_release(keyword)
1337 :
1338 : CALL keyword_create(keyword, __LOCATION__, &
1339 : name="EPS_FERMI_DIRAC", &
1340 : description="Accuracy checks on occupation numbers use this as a tolerance", &
1341 : repeats=.FALSE., &
1342 : n_var=1, &
1343 : type_of_var=real_t, &
1344 : default_r_val=1.0E-10_dp, &
1345 23145 : usage="EPS_FERMI_DIRAC 1.0E-6")
1346 23145 : CALL section_add_keyword(section, keyword)
1347 23145 : CALL keyword_release(keyword)
1348 :
1349 : CALL keyword_create(keyword, __LOCATION__, &
1350 : name="SIGMA", &
1351 : description="Smearing width sigma (in energy units) in the case of "// &
1352 : "Gaussian, Methfessel-Paxton or Marzari-Vanderbilt smearing.", &
1353 : repeats=.FALSE., &
1354 : n_var=1, &
1355 : type_of_var=real_t, &
1356 : default_r_val=0.002_dp, &
1357 : unit_str="au_e", &
1358 23145 : usage="SIGMA [eV] 0.2")
1359 23145 : CALL section_add_keyword(section, keyword)
1360 23145 : CALL keyword_release(keyword)
1361 :
1362 : CALL keyword_create(keyword, __LOCATION__, &
1363 : name="WINDOW_SIZE", &
1364 : description="Size of the energy window centred at the Fermi level", &
1365 : repeats=.FALSE., &
1366 : n_var=1, &
1367 : type_of_var=real_t, &
1368 : default_r_val=0.0_dp, &
1369 : unit_str="au_e", &
1370 23145 : usage="WINDOW_SIZE [eV] 0.3")
1371 23145 : CALL section_add_keyword(section, keyword)
1372 23145 : CALL keyword_release(keyword)
1373 :
1374 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MAGNETIC_MOMENT", &
1375 : description="Imposed difference between the numbers of electrons of spin up "// &
1376 : "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1377 : "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1378 : "number of spin up and spin down electrons.", &
1379 : repeats=.FALSE., &
1380 : n_var=1, &
1381 : type_of_var=real_t, &
1382 : default_r_val=-100.0_dp, &
1383 23145 : usage="FIXED_MAGNETIC_MOMENT 1.5")
1384 23145 : CALL section_add_keyword(section, keyword)
1385 23145 : CALL keyword_release(keyword)
1386 :
1387 23145 : END SUBROUTINE create_smear_section
1388 :
1389 : ! **************************************************************************************************
1390 : !> \brief Creates the input section for defining CDFT constraints.
1391 : !> \param section the section to create
1392 : ! **************************************************************************************************
1393 9839 : SUBROUTINE create_cdft_control_section(section)
1394 : TYPE(section_type), POINTER :: section
1395 :
1396 : TYPE(keyword_type), POINTER :: keyword
1397 : TYPE(section_type), POINTER :: group_section, print_key, subsection
1398 :
1399 9839 : NULLIFY (keyword, subsection, group_section, print_key)
1400 :
1401 9839 : CPASSERT(.NOT. ASSOCIATED(section))
1402 : CALL section_create(section, __LOCATION__, name="CDFT", &
1403 : description="Parameters needed to set up a constrained DFT calculation."// &
1404 : " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1405 : " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1406 : " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1407 : " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1408 29517 : repeats=.FALSE., citations=[Holmberg2017, Holmberg2018])
1409 :
1410 9839 : NULLIFY (subsection, keyword)
1411 9839 : CALL create_outer_scf_section(subsection)
1412 9839 : CALL section_add_subsection(section, subsection)
1413 9839 : CALL section_release(subsection)
1414 :
1415 9839 : CALL create_becke_constraint_section(subsection)
1416 9839 : CALL section_add_subsection(section, subsection)
1417 9839 : CALL section_release(subsection)
1418 :
1419 9839 : CALL create_hirshfeld_constraint_section(subsection)
1420 9839 : CALL section_add_subsection(section, subsection)
1421 9839 : CALL section_release(subsection)
1422 :
1423 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1424 : description="Specifies the type of constraint used.", &
1425 : usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1426 : enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1427 : enum_i_vals=[outer_scf_none, outer_scf_hirshfeld_constraint, &
1428 : outer_scf_becke_constraint], &
1429 : enum_desc=s2a("No constraint (disables section).", &
1430 : "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1431 : "Requires corresponding section. Not as extensively tested.", &
1432 : "Becke constraint. Requires corresponding section."), &
1433 : citations=[Becke1988b], &
1434 19678 : default_i_val=outer_scf_none)
1435 9839 : CALL section_add_keyword(section, keyword)
1436 9839 : CALL keyword_release(keyword)
1437 :
1438 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1439 : description="Constraint force constants (Lagrange multipliers). "// &
1440 : "Give one value per constraint group.", &
1441 : type_of_var=real_t, n_var=-1, &
1442 9839 : default_r_val=0.0_dp)
1443 9839 : CALL section_add_keyword(section, keyword)
1444 9839 : CALL keyword_release(keyword)
1445 :
1446 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
1447 : description="Constraint target values. Give one value per constraint group. "// &
1448 : "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1449 : "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1450 : "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1451 : "Note that core charges are not subtracted from the target value.", &
1452 : usage="TARGET {real}", repeats=.FALSE., &
1453 : type_of_var=real_t, n_var=-1, &
1454 9839 : default_r_val=0.0_dp)
1455 9839 : CALL section_add_keyword(section, keyword)
1456 9839 : CALL keyword_release(keyword)
1457 :
1458 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1459 : description="Calculate atomic CDFT charges with selected weight function"// &
1460 : " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1461 : " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1462 : " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1463 : " default pw_pool max cache, calculation of atomic CDFT charges"// &
1464 : " will prompt harmless warnings during deallocation of atomic grids.", &
1465 : usage="ATOMIC_CHARGES", &
1466 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1467 9839 : CALL section_add_keyword(section, keyword)
1468 9839 : CALL keyword_release(keyword)
1469 :
1470 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_FILE_NAME", variants=["FRAGMENT_A_FILE"], &
1471 : description="Name of the reference total electron density cube file for fragment A."// &
1472 : " May include a path. The reference electron density needs to be outputted"// &
1473 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1474 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1475 19678 : default_lc_val="fragment_a.cube")
1476 9839 : CALL section_add_keyword(section, keyword)
1477 9839 : CALL keyword_release(keyword)
1478 :
1479 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_FILE_NAME", variants=["FRAGMENT_B_FILE"], &
1480 : description="Name of the reference total electron density cube file for fragment B."// &
1481 : " May include a path. The reference electron density needs to be outputted"// &
1482 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1483 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1484 19678 : default_lc_val="fragment_b.cube")
1485 9839 : CALL section_add_keyword(section, keyword)
1486 9839 : CALL keyword_release(keyword)
1487 :
1488 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_SPIN_FILE", &
1489 : variants=["FRAGMENT_A_SPIN_FILE_NAME"], &
1490 : description="Name of the reference spin density cube file for fragment A."// &
1491 : " May include a path. The reference spin density needs to be outputted"// &
1492 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1493 : usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1494 19678 : default_lc_val="fragment_a_spin.cube")
1495 9839 : CALL section_add_keyword(section, keyword)
1496 9839 : CALL keyword_release(keyword)
1497 :
1498 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_SPIN_FILE", &
1499 : variants=["FRAGMENT_B_SPIN_FILE_NAME"], &
1500 : description="Name of the reference spin density cube file for fragment B."// &
1501 : " May include a path. The reference spin density needs to be outputted"// &
1502 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1503 : usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1504 19678 : default_lc_val="fragment_b_spin.cube")
1505 9839 : CALL section_add_keyword(section, keyword)
1506 9839 : CALL keyword_release(keyword)
1507 :
1508 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_A", &
1509 : description="Logical which determines if the reference spin difference density "// &
1510 : "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1511 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1512 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1513 : "FLIP_FRAGMENT_B.", &
1514 : usage="FLIP_FRAGMENT_A", &
1515 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1516 9839 : CALL section_add_keyword(section, keyword)
1517 9839 : CALL keyword_release(keyword)
1518 :
1519 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_B", &
1520 : description="Logical which determines if the reference spin difference density "// &
1521 : "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1522 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1523 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1524 : "FLIP_FRAGMENT_A.", &
1525 : usage="FLIP_FRAGMENT_B", &
1526 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1527 9839 : CALL section_add_keyword(section, keyword)
1528 9839 : CALL keyword_release(keyword)
1529 :
1530 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1531 : description="Controls the printing of basic info about the method.", &
1532 9839 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1533 :
1534 : CALL section_create(subsection, __LOCATION__, name="WEIGHT_FUNCTION", &
1535 : description="Controls the printing of cube files with "// &
1536 : "the CDFT weight function(s). Intended for single-point testing. "// &
1537 : "In multistep simulations, generated cube files are overwritten each step.", &
1538 9839 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1539 :
1540 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1541 : description="The stride (X,Y,Z) used to write the cube file "// &
1542 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1543 : " 1 number valid for all components.", &
1544 9839 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1545 9839 : CALL section_add_keyword(subsection, keyword)
1546 9839 : CALL keyword_release(keyword)
1547 :
1548 9839 : CALL section_add_subsection(print_key, subsection)
1549 9839 : CALL section_release(subsection)
1550 :
1551 9839 : CALL section_add_subsection(section, print_key)
1552 9839 : CALL section_release(print_key)
1553 :
1554 : CALL section_create(group_section, __LOCATION__, name="ATOM_GROUP", &
1555 : description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1556 : "this section creates a new constraint.", &
1557 9839 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
1558 :
1559 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1560 : description="Specifies the list of atoms that are included in the constraint group.", &
1561 : usage="ATOMS {integer} {integer} .. {integer}", &
1562 9839 : n_var=-1, type_of_var=integer_t)
1563 9839 : CALL section_add_keyword(group_section, keyword)
1564 9839 : CALL keyword_release(keyword)
1565 :
1566 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
1567 : description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1568 : usage="COEFF 1.0 -1.0", repeats=.TRUE., &
1569 9839 : type_of_var=real_t, n_var=-1)
1570 9839 : CALL section_add_keyword(group_section, keyword)
1571 9839 : CALL keyword_release(keyword)
1572 :
1573 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE ", &
1574 : description="Determines what type of constraint to apply. ", &
1575 : usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1576 : enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1577 : enum_i_vals=[cdft_charge_constraint, cdft_magnetization_constraint, &
1578 : cdft_alpha_constraint, cdft_beta_constraint], &
1579 : enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1580 : "Magnetization density constraint (rho_alpha - rho_beta).", &
1581 : "Alpha spin density constraint.", &
1582 : "Beta spin density constraint."), &
1583 9839 : default_i_val=cdft_charge_constraint)
1584 9839 : CALL section_add_keyword(group_section, keyword)
1585 9839 : CALL keyword_release(keyword)
1586 :
1587 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_CONSTRAINT", &
1588 : description="Use a fragment based constraint. "// &
1589 : "Takes as input the electron densities of two isolated fragments in the "// &
1590 : "same geometry that they have in the full system. "// &
1591 : "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1592 : "For magnetization density constraints, additional files containing the spin difference "// &
1593 : "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1594 : "With this keyword active, the target value of the constraint is calculated from the "// &
1595 : "the superposition of the isolated fragment densities. Supports only static calculations.", &
1596 : usage="FRAGMENT_CONSTRAINT", &
1597 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1598 9839 : CALL section_add_keyword(group_section, keyword)
1599 9839 : CALL keyword_release(keyword)
1600 :
1601 9839 : CALL section_add_subsection(section, group_section)
1602 9839 : CALL section_release(group_section)
1603 :
1604 : CALL section_create(group_section, __LOCATION__, name="DUMMY_ATOMS", &
1605 : description="Define an extra group of atoms for which only atomic CDFT charges "// &
1606 : "should be computed. The section cannot contain any constraint "// &
1607 : "atoms that were included in section ATOM_GROUP.", &
1608 9839 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1609 :
1610 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1611 : description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1612 : usage="ATOMS {integer} {integer} .. {integer}", &
1613 9839 : n_var=-1, type_of_var=integer_t)
1614 9839 : CALL section_add_keyword(group_section, keyword)
1615 9839 : CALL keyword_release(keyword)
1616 :
1617 9839 : CALL section_add_subsection(section, group_section)
1618 9839 : CALL section_release(group_section)
1619 :
1620 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_PRECOND", &
1621 : description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1622 : "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1623 : "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1624 : usage="REUSE_PRECOND yes", repeats=.FALSE., n_var=1, &
1625 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1626 9839 : CALL section_add_keyword(section, keyword)
1627 9839 : CALL keyword_release(keyword)
1628 :
1629 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FREQ", &
1630 : description="See REUSE_PRECOND.", &
1631 9839 : usage="PRECOND_FREQ {int}", default_i_val=0)
1632 9839 : CALL section_add_keyword(section, keyword)
1633 9839 : CALL keyword_release(keyword)
1634 :
1635 : CALL keyword_create(keyword, __LOCATION__, name="MAX_REUSE", &
1636 : description="Determines how many times a previously built preconditioner can be reused.", &
1637 9839 : usage="MAX_REUSE {int}", default_i_val=0)
1638 9839 : CALL section_add_keyword(section, keyword)
1639 9839 : CALL keyword_release(keyword)
1640 :
1641 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_HISTORY", &
1642 : description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1643 : " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1644 : " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1645 : " MD steps have passed since the last purge."// &
1646 : " The counter is zeroed after each purge.", &
1647 : usage="PURGE_HISTORY yes", repeats=.FALSE., n_var=1, &
1648 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1649 9839 : CALL section_add_keyword(section, keyword)
1650 9839 : CALL keyword_release(keyword)
1651 :
1652 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_FREQ", &
1653 : description="See PURGE_HISTORY.", &
1654 9839 : usage="PURGE_FREQ {int} ", default_i_val=1)
1655 9839 : CALL section_add_keyword(section, keyword)
1656 9839 : CALL keyword_release(keyword)
1657 :
1658 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_OFFSET", &
1659 : description="See PURGE_HISTORY.", &
1660 9839 : usage="PURGE_OFFSET {int} ", default_i_val=1)
1661 9839 : CALL section_add_keyword(section, keyword)
1662 9839 : CALL keyword_release(keyword)
1663 :
1664 : CALL keyword_create(keyword, __LOCATION__, name="COUNTER", &
1665 : description="A counter to track the total number of energy evaluations. Needed by"// &
1666 : " some optimizers to print information. Useful mainly for restarts.", &
1667 9839 : usage="COUNTER {int} ", default_i_val=0)
1668 9839 : CALL section_add_keyword(section, keyword)
1669 9839 : CALL keyword_release(keyword)
1670 :
1671 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1672 : description="Precompute gradients due to constraint during"// &
1673 : " initial formation of constraint and store them in memory. Does"// &
1674 : " nothing if forces are not calculated.", &
1675 : usage="IN_MEMORY", &
1676 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1677 9839 : CALL section_add_keyword(section, keyword)
1678 9839 : CALL keyword_release(keyword)
1679 :
1680 9839 : END SUBROUTINE create_cdft_control_section
1681 :
1682 : ! **************************************************************************************************
1683 : !> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1684 : !> \param section the section to create
1685 : ! **************************************************************************************************
1686 9839 : SUBROUTINE create_hirshfeld_constraint_section(section)
1687 : TYPE(section_type), POINTER :: section
1688 :
1689 : TYPE(keyword_type), POINTER :: keyword
1690 :
1691 9839 : NULLIFY (keyword)
1692 :
1693 9839 : CPASSERT(.NOT. ASSOCIATED(section))
1694 : CALL section_create(section, __LOCATION__, name="HIRSHFELD_CONSTRAINT", &
1695 : description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1696 9839 : n_keywords=11, n_subsections=0, repeats=.FALSE.)
1697 :
1698 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1699 : description="Type of shape function used for Hirshfeld partitioning.", &
1700 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1701 : default_i_val=shape_function_gaussian, &
1702 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1703 : enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1704 : "Atomic density expanded in terms of multiple Gaussians."), &
1705 9839 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1706 9839 : CALL section_add_keyword(section, keyword)
1707 9839 : CALL keyword_release(keyword)
1708 :
1709 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_SHAPE", &
1710 : description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1711 : usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1712 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1713 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1714 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1715 : " 1.0_dp radius for elements with a radius larger than this value.", &
1716 : "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1717 : "Use van der Waals radii to construct Gaussians.", &
1718 : "Use covalent radii to construct Gaussians.", &
1719 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1720 9839 : default_i_val=radius_default)
1721 9839 : CALL section_add_keyword(section, keyword)
1722 9839 : CALL keyword_release(keyword)
1723 :
1724 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_RADIUS", &
1725 : description="Radius parameter controlling the creation of Gaussians.", &
1726 : usage="GAUSSIAN_RADIUS <REAL>", &
1727 : unit_str="angstrom", &
1728 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1729 9839 : type_of_var=real_t, n_var=1)
1730 9839 : CALL section_add_keyword(section, keyword)
1731 9839 : CALL keyword_release(keyword)
1732 :
1733 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1734 : description="Defines custom radii to setup the spherical Gaussians. "// &
1735 : "Give one value per element in the same order as they "// &
1736 : "appear in the input coordinates.", &
1737 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1738 : unit_str="angstrom", &
1739 9839 : type_of_var=real_t, n_var=-1)
1740 9839 : CALL section_add_keyword(section, keyword)
1741 9839 : CALL keyword_release(keyword)
1742 :
1743 : CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", &
1744 : description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1745 : "Gaussian than without unit conversion.", &
1746 : usage="USE_BOHR .TRUE.", &
1747 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1748 9839 : CALL section_add_keyword(section, keyword)
1749 9839 : CALL keyword_release(keyword)
1750 :
1751 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DENSITY", &
1752 : description="Logical to control printing of Hirshfeld densities to .cube file.", &
1753 : usage="PRINT_DENSITY TRUE", &
1754 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1755 9839 : CALL section_add_keyword(section, keyword)
1756 9839 : CALL keyword_release(keyword)
1757 :
1758 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_MEMORY", &
1759 : description="Number of atomic gradients to store in memory.", &
1760 : usage="ATOMS_MEMORY", &
1761 : n_var=1, type_of_var=integer_t, &
1762 9839 : default_i_val=80)
1763 9839 : CALL section_add_keyword(section, keyword)
1764 9839 : CALL keyword_release(keyword)
1765 :
1766 : CALL keyword_create(keyword, __LOCATION__, name="USE_ATOMIC_CUTOFF", &
1767 : description="Logical to control use of ATOMIC_CUTOFF.", &
1768 : usage="USE_ATOMIC_CUTOFF TRUE", &
1769 9839 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1770 9839 : CALL section_add_keyword(section, keyword)
1771 9839 : CALL keyword_release(keyword)
1772 :
1773 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CUTOFF", &
1774 : description="Numerical cutoff for calculation of weight function.", &
1775 9839 : usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1776 9839 : CALL section_add_keyword(section, keyword)
1777 9839 : CALL keyword_release(keyword)
1778 :
1779 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CUTOFF", &
1780 : description="Numerical cutoff for calculation of Hirshfeld densities.", &
1781 9839 : usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1782 9839 : CALL section_add_keyword(section, keyword)
1783 9839 : CALL keyword_release(keyword)
1784 :
1785 9839 : END SUBROUTINE create_hirshfeld_constraint_section
1786 :
1787 : ! **************************************************************************************************
1788 : !> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1789 : !> \param section the section to create
1790 : ! **************************************************************************************************
1791 9839 : SUBROUTINE create_becke_constraint_section(section)
1792 : TYPE(section_type), POINTER :: section
1793 :
1794 : TYPE(keyword_type), POINTER :: keyword
1795 :
1796 9839 : NULLIFY (keyword)
1797 9839 : CPASSERT(.NOT. ASSOCIATED(section))
1798 : CALL section_create(section, __LOCATION__, name="BECKE_CONSTRAINT", &
1799 : description="Define settings influencing the construction of the Becke weight function.", &
1800 19678 : n_keywords=13, repeats=.FALSE., citations=[Becke1988b])
1801 :
1802 : CALL keyword_create(keyword, __LOCATION__, name="ADJUST_SIZE", &
1803 : description="Adjust Becke cell boundaries with atomic"// &
1804 : " radii to generate a heteronuclear cutoff profile. These"// &
1805 : " radii are defined with the keyword ATOMIC_RADII.", &
1806 : usage="ADJUST_SIZE", &
1807 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1808 9839 : CALL section_add_keyword(section, keyword)
1809 9839 : CALL keyword_release(keyword)
1810 :
1811 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1812 : description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1813 : " Give one value per element in the same order as they"// &
1814 : " appear in the input coordinates.", &
1815 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1816 : unit_str="angstrom", &
1817 9839 : type_of_var=real_t, n_var=-1)
1818 9839 : CALL section_add_keyword(section, keyword)
1819 9839 : CALL keyword_release(keyword)
1820 :
1821 : CALL keyword_create(keyword, __LOCATION__, name="SHOULD_SKIP", &
1822 : description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1823 : "move directly to next grid point, thus saving computational resources.", &
1824 : usage="SHOULD_SKIP", &
1825 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1826 9839 : CALL section_add_keyword(section, keyword)
1827 9839 : CALL keyword_release(keyword)
1828 :
1829 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_CONFINE", &
1830 : description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1831 : "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1832 : usage="CAVITY_CONFINE", &
1833 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1834 9839 : CALL section_add_keyword(section, keyword)
1835 9839 : CALL keyword_release(keyword)
1836 :
1837 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_SHAPE", &
1838 : description="Specifies the type of Gaussian cavity used.", &
1839 : usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1840 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1841 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1842 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1843 : " 1.0_dp radius for elements with a radius larger than this value.", &
1844 : "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1845 : "Use van der Waals radii to construct Gaussians.", &
1846 : "Use covalent radii to construct Gaussians.", &
1847 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1848 9839 : default_i_val=radius_default)
1849 9839 : CALL section_add_keyword(section, keyword)
1850 9839 : CALL keyword_release(keyword)
1851 :
1852 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_USE_BOHR", &
1853 : description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1854 : " confinement cavity than without unit conversion.", &
1855 : usage="CAVITY_USE_BOHR TRUE", &
1856 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1857 9839 : CALL section_add_keyword(section, keyword)
1858 9839 : CALL keyword_release(keyword)
1859 :
1860 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_PRINT", &
1861 : description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1862 : " are hardcoded.", &
1863 : usage="CAVITY_PRINT", &
1864 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1865 9839 : CALL section_add_keyword(section, keyword)
1866 9839 : CALL keyword_release(keyword)
1867 :
1868 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_RADIUS", &
1869 : description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1870 : usage="CAVITY_RADIUS <REAL>", &
1871 : unit_str="angstrom", &
1872 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1873 9839 : type_of_var=real_t, n_var=1)
1874 9839 : CALL section_add_keyword(section, keyword)
1875 9839 : CALL keyword_release(keyword)
1876 :
1877 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CAVITY", &
1878 : description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1879 : " density falls below the threshold are ignored.", &
1880 9839 : usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1881 9839 : CALL section_add_keyword(section, keyword)
1882 9839 : CALL keyword_release(keyword)
1883 :
1884 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_TYPE", &
1885 : description="Specifies the type of cutoff used when building the Becke weight function.", &
1886 : usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1887 : enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1888 : enum_i_vals=[becke_cutoff_global, becke_cutoff_element], &
1889 : enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1890 : "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1891 9839 : default_i_val=becke_cutoff_global)
1892 9839 : CALL section_add_keyword(section, keyword)
1893 9839 : CALL keyword_release(keyword)
1894 :
1895 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_CUTOFF", &
1896 : description="Parameter used to select which atoms contribute to the"// &
1897 : " weight function at each real space grid point.", &
1898 : usage="GLOBAL_CUTOFF <REAL>", &
1899 : unit_str="angstrom", &
1900 : default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1901 9839 : type_of_var=real_t, n_var=1)
1902 9839 : CALL section_add_keyword(section, keyword)
1903 9839 : CALL keyword_release(keyword)
1904 :
1905 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT_CUTOFF", &
1906 : description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1907 : " weight function at each real space grid point. Give one value per element in the same"// &
1908 : " order as they appear in the coordinates.", &
1909 : usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.FALSE., &
1910 : unit_str="angstrom", &
1911 9839 : type_of_var=real_t, n_var=-1)
1912 9839 : CALL section_add_keyword(section, keyword)
1913 9839 : CALL keyword_release(keyword)
1914 :
1915 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1916 : description="Precompute gradients due to Becke constraint during"// &
1917 : " initial formation of constraint and store them in memory. Useful"// &
1918 : " in combination with confinement, memory intensive otherwise. Does"// &
1919 : " nothing if forces are not calculated.", &
1920 : usage="IN_MEMORY", &
1921 9839 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1922 9839 : CALL section_add_keyword(section, keyword)
1923 9839 : CALL keyword_release(keyword)
1924 :
1925 9839 : END SUBROUTINE create_becke_constraint_section
1926 :
1927 : ! **************************************************************************************************
1928 : !> \brief creates the input section for parameters related to CDFT specific optimizers
1929 : !> \param section the section to be created
1930 : !> \par History
1931 : !> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1932 : !> \author Nico Holmberg
1933 : ! **************************************************************************************************
1934 32984 : SUBROUTINE create_cdft_opt_section(section)
1935 : TYPE(section_type), POINTER :: section
1936 :
1937 : TYPE(keyword_type), POINTER :: keyword
1938 :
1939 32984 : CPASSERT(.NOT. ASSOCIATED(section))
1940 : CALL section_create(section, __LOCATION__, name="CDFT_OPT", &
1941 : description="Parameters controlling optimization methods that are compatible "// &
1942 : "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1943 : "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1944 : "section.", &
1945 32984 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
1946 :
1947 32984 : NULLIFY (keyword)
1948 :
1949 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_TYPE", &
1950 : description="Specifies the Broyden optimizer variant to use.", &
1951 : usage="BROYDEN_TYPE BT1", &
1952 : default_i_val=broyden_type_1, &
1953 : enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1954 : "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1955 : enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1956 : " is built from MD history if available. Otherwise switches to SD for one"// &
1957 : " SCF iteration until a Jacobian can be built from the SCF history.", &
1958 : "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1959 : "Requires a CDFT SCF procedure to be active.", &
1960 : "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1961 : "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1962 : "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1963 : "(see optimizer NEWTON_LS).", &
1964 : "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1965 : "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1966 : "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1967 : enum_i_vals=[broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1968 : broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1969 32984 : broyden_type_2_ls, broyden_type_2_explicit_ls])
1970 32984 : CALL section_add_keyword(section, keyword)
1971 32984 : CALL keyword_release(keyword)
1972 :
1973 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_TYPE", &
1974 : description="Finite difference method used to calculate the inverse Jacobian "// &
1975 : "needed by some optimizers. Compatible only with CDFT constraints.", &
1976 : usage="JACOBIAN_TYPE FD1", &
1977 : default_i_val=jacobian_fd1, &
1978 : enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1979 : enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1980 : "First order backward difference (one extra energy evaluation per constraint).", &
1981 : "Second order forward difference (two extra energy evaluations per constraint).", &
1982 : "Second order backward difference (two extra energy evaluations per constraint).", &
1983 : "First order central difference (two extra energy evaluations per constraint)."), &
1984 : enum_i_vals=[jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1985 32984 : jacobian_fd2_backward, jacobian_fd1_central])
1986 32984 : CALL section_add_keyword(section, keyword)
1987 32984 : CALL keyword_release(keyword)
1988 :
1989 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_STEP", &
1990 : description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1991 : "Expects one value for all constraints, or one value per constraint.", &
1992 32984 : usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0E-3_dp)
1993 32984 : CALL section_add_keyword(section, keyword)
1994 32984 : CALL keyword_release(keyword)
1995 :
1996 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_FREQ", &
1997 : description="Defines parameters that control how often the explicit Jacobian is built,"// &
1998 : " which is needed by some optimizers. Expects two values. The first value"// &
1999 : " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
2000 : " whereas the latter how many MD steps. The values can be zero (meaning never"// &
2001 : " rebuild) or positive. Both values cannot be zero.", &
2002 : usage="JACOBIAN_FREQ 1 1", n_var=2, &
2003 32984 : default_i_vals=[1, 1], type_of_var=integer_t)
2004 32984 : CALL section_add_keyword(section, keyword)
2005 32984 : CALL keyword_release(keyword)
2006 :
2007 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_RESTART", &
2008 : description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
2009 : usage="JACOBIAN_RESTART TRUE", &
2010 32984 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2011 32984 : CALL section_add_keyword(section, keyword)
2012 32984 : CALL keyword_release(keyword)
2013 :
2014 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_VECTOR", &
2015 : description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
2016 : "Expects n^2 values where n is the total number of constraints. "// &
2017 : "The matrix should be given in row major order.", &
2018 32984 : usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
2019 32984 : CALL section_add_keyword(section, keyword)
2020 32984 : CALL keyword_release(keyword)
2021 :
2022 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LS", &
2023 : description="The maximum number of backtracking line search steps to perform.", &
2024 32984 : usage="MAX_LS 5", default_i_val=5)
2025 32984 : CALL section_add_keyword(section, keyword)
2026 32984 : CALL keyword_release(keyword)
2027 :
2028 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_LS", &
2029 : description="Control parameter for backtracking line search. The step size is reduced by "// &
2030 : "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
2031 32984 : usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
2032 32984 : CALL section_add_keyword(section, keyword)
2033 32984 : CALL keyword_release(keyword)
2034 :
2035 : CALL keyword_create(keyword, __LOCATION__, name="CONTINUE_LS", &
2036 : description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2037 : "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2038 : "line search procedure on the first step that the gradient decreases.", &
2039 : usage="CONTINUE_LS TRUE", &
2040 32984 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2041 32984 : CALL section_add_keyword(section, keyword)
2042 32984 : CALL keyword_release(keyword)
2043 :
2044 32984 : END SUBROUTINE create_cdft_opt_section
2045 :
2046 : END MODULE input_cp2k_scf
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