Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the scf section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
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_list, sparse_guess
52 : USE input_keyword_types, ONLY: keyword_create,&
53 : keyword_release,&
54 : keyword_type
55 : USE input_section_types, ONLY: section_add_keyword,&
56 : section_add_subsection,&
57 : section_create,&
58 : section_release,&
59 : section_type
60 : USE input_val_types, ONLY: integer_t,&
61 : real_t
62 : USE kinds, ONLY: dp
63 : USE qs_density_mixing_types, ONLY: create_mixing_section
64 : USE qs_fb_input, ONLY: create_filtermatrix_section
65 : USE qs_mom_types, ONLY: create_mom_section
66 : USE string_utilities, ONLY: newline,&
67 : s2a
68 : #include "./base/base_uses.f90"
69 :
70 : IMPLICIT NONE
71 : PRIVATE
72 :
73 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_scf'
74 :
75 : PUBLIC :: create_scf_section, create_cdft_control_section
76 :
77 : CONTAINS
78 :
79 : ! **************************************************************************************************
80 : !> \brief creates the structure of the section with the DFT SCF parameters
81 : !> \param section will contain the SCF section
82 : !> \author fawzi
83 : ! **************************************************************************************************
84 21820 : SUBROUTINE create_scf_section(section)
85 : TYPE(section_type), POINTER :: section
86 :
87 : TYPE(keyword_type), POINTER :: keyword
88 : TYPE(section_type), POINTER :: print_key, subsection
89 :
90 21820 : NULLIFY (print_key)
91 :
92 21820 : CPASSERT(.NOT. ASSOCIATED(section))
93 : CALL section_create(section, __LOCATION__, name="scf", &
94 : description="Parameters needed to perform an SCF run.", &
95 21820 : n_keywords=18, n_subsections=7, repeats=.FALSE.)
96 :
97 21820 : NULLIFY (subsection)
98 :
99 21820 : CALL create_ot_section(subsection)
100 21820 : CALL section_add_subsection(section, subsection)
101 21820 : CALL section_release(subsection)
102 :
103 21820 : CALL create_diagonalization_section(subsection)
104 21820 : CALL section_add_subsection(section, subsection)
105 21820 : CALL section_release(subsection)
106 :
107 21820 : CALL create_outer_scf_section(subsection)
108 21820 : CALL section_add_subsection(section, subsection)
109 21820 : CALL section_release(subsection)
110 :
111 21820 : CALL create_smear_section(subsection)
112 21820 : CALL section_add_subsection(section, subsection)
113 21820 : CALL section_release(subsection)
114 :
115 21820 : CALL create_mixing_section(subsection)
116 21820 : CALL section_add_subsection(section, subsection)
117 21820 : CALL section_release(subsection)
118 :
119 21820 : CALL create_mom_section(subsection)
120 21820 : CALL section_add_subsection(section, subsection)
121 21820 : CALL section_release(subsection)
122 :
123 21820 : NULLIFY (keyword)
124 :
125 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LUMO", &
126 : variants=["MAX_ITER_LUMOS"], &
127 : description="Maximum number of iterations for the calculation of the LUMO energies "// &
128 : "with the OT eigensolver.", &
129 43640 : usage="MAX_ITER_LUMO 100", default_i_val=299)
130 21820 : CALL section_add_keyword(section, keyword)
131 21820 : CALL keyword_release(keyword)
132 :
133 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LUMO", &
134 : variants=["EPS_LUMOS"], &
135 : description="Target accuracy for the calculation of the LUMO energies with the OT eigensolver.", &
136 43640 : usage="EPS_LUMO 1.0E-6", default_r_val=1.0E-5_dp)
137 21820 : CALL section_add_keyword(section, keyword)
138 21820 : CALL keyword_release(keyword)
139 :
140 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
141 : description="Maximum number of SCF iteration to be performed for one optimization", &
142 21820 : usage="MAX_SCF 200", default_i_val=50)
143 21820 : CALL section_add_keyword(section, keyword)
144 21820 : CALL keyword_release(keyword)
145 :
146 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_HISTORY", variants=["MAX_SCF_HIST"], &
147 : description="Maximum number of SCF iterations after the history pipeline is filled", &
148 43640 : usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
149 21820 : CALL section_add_keyword(section, keyword)
150 21820 : CALL keyword_release(keyword)
151 :
152 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
153 : variants=["MAX_DIIS_BUFFER_SIZE"], &
154 : description="Maximum number of DIIS vectors to be used", &
155 43640 : usage="MAX_DIIS 3", default_i_val=4)
156 21820 : CALL section_add_keyword(section, keyword)
157 21820 : CALL keyword_release(keyword)
158 :
159 : CALL keyword_create(keyword, __LOCATION__, name="LEVEL_SHIFT", &
160 : variants=["LSHIFT"], &
161 : description="Use level shifting to improve convergence", &
162 : unit_str="au_e", &
163 : usage="LEVEL_SHIFT 0.1", &
164 43640 : default_r_val=0.0_dp)
165 21820 : CALL section_add_keyword(section, keyword)
166 21820 : CALL keyword_release(keyword)
167 :
168 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
169 : description="Target accuracy for the SCF convergence.", &
170 21820 : usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
171 21820 : CALL section_add_keyword(section, keyword)
172 21820 : CALL keyword_release(keyword)
173 :
174 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF_HISTORY", variants=["EPS_SCF_HIST"], &
175 : description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
176 43640 : usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
177 21820 : CALL section_add_keyword(section, keyword)
178 21820 : CALL keyword_release(keyword)
179 :
180 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
181 : description="If the cholesky method should be used for computing "// &
182 : "the inverse of S, and in this case calling which Lapack routines", &
183 : usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
184 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
185 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
186 : "Reduce is replaced by two restore", &
187 : "Restore uses operator multiply by inverse of the triangular matrix", &
188 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
189 21820 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
190 21820 : CALL section_add_keyword(section, keyword)
191 21820 : CALL keyword_release(keyword)
192 :
193 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
194 : description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
195 21820 : usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
196 21820 : CALL section_add_keyword(section, keyword)
197 21820 : CALL keyword_release(keyword)
198 :
199 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", &
200 : description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// &
201 : " Default for OT/DIIS is never to switch.", &
202 21820 : usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
203 21820 : CALL section_add_keyword(section, keyword)
204 21820 : CALL keyword_release(keyword)
205 :
206 : CALL keyword_create( &
207 : keyword, __LOCATION__, name="SCF_GUESS", &
208 : description="Change the initial guess for the wavefunction.", &
209 : usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
210 : enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
211 : "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
212 : enum_desc=s2a("Generate an atomic density using the atomic code", &
213 : "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
214 : "Use random wavefunction coefficients.", &
215 : "Diagonalize the core hamiltonian for an initial guess.", &
216 : "Extrapolated from previous RESTART files.", &
217 : "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
218 : "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
219 : "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
220 : "Skip initial guess (only for non-self consistent methods)."), &
221 : enum_i_vals=[atomic_guess, restart_guess, random_guess, core_guess, &
222 21820 : history_guess, mopac_guess, eht_guess, sparse_guess, no_guess])
223 21820 : CALL section_add_keyword(section, keyword)
224 21820 : CALL keyword_release(keyword)
225 :
226 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCK", &
227 : description="sets the number of rows in a scalapack block", &
228 21820 : usage="NROW_BLOCK 31", default_i_val=32)
229 21820 : CALL section_add_keyword(section, keyword)
230 21820 : CALL keyword_release(keyword)
231 :
232 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", &
233 : description="Sets the number of columns in a scalapack block", &
234 21820 : usage="NCOL_BLOCK 31", default_i_val=32)
235 21820 : CALL section_add_keyword(section, keyword)
236 21820 : CALL keyword_release(keyword)
237 :
238 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
239 : description="Number of additional MOS added for each spin. Use -1 to add all available. "// &
240 : "alpha/beta spin can be specified independently (if spin-polarized calculation requested).", &
241 21820 : usage="ADDED_MOS", default_i_val=0, n_var=-1)
242 21820 : CALL section_add_keyword(section, keyword)
243 21820 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, &
246 : name="ROKS_SCHEME", &
247 : description="Selects the ROKS scheme when ROKS is applied.", &
248 : usage="ROKS_SCHEME HIGH-SPIN", &
249 : repeats=.FALSE., &
250 : n_var=1, &
251 : enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
252 : enum_i_vals=[general_roks, high_spin_roks], &
253 21820 : default_i_val=high_spin_roks)
254 21820 : CALL section_add_keyword(section, keyword)
255 21820 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, &
258 : name="ROKS_F", &
259 : variants=["F_ROKS"], &
260 : description="Allows to define the parameter f for the "// &
261 : "general ROKS scheme.", &
262 : usage="ROKS_F 1/2", &
263 : repeats=.FALSE., &
264 : n_var=1, &
265 : type_of_var=real_t, &
266 43640 : default_r_val=0.5_dp)
267 21820 : CALL section_add_keyword(section, keyword)
268 21820 : CALL keyword_release(keyword)
269 :
270 : CALL keyword_create(keyword, __LOCATION__, &
271 : name="ROKS_PARAMETERS", &
272 : variants=["ROKS_PARAMETER"], &
273 : description="Allows to define all parameters for the high-spin "// &
274 : "ROKS scheme explicitly. "// &
275 : "The full set of 6 parameters has to be specified "// &
276 : "in the order acc, bcc, aoo, boo, avv, bvv", &
277 : usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
278 : repeats=.FALSE., &
279 : n_var=6, &
280 : type_of_var=real_t, &
281 43640 : default_r_vals=[-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp])
282 21820 : CALL section_add_keyword(section, keyword)
283 21820 : CALL keyword_release(keyword)
284 :
285 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
286 : description="If true, only a warning is issued if an SCF "// &
287 : "iteration has not converged. By default, a run is aborted "// &
288 : "if the required convergence criteria have not been achieved.", &
289 : usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
290 : default_l_val=.FALSE., &
291 21820 : lone_keyword_l_val=.TRUE.)
292 21820 : CALL section_add_keyword(section, keyword)
293 21820 : CALL keyword_release(keyword)
294 :
295 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_SCF_CALCULATION", &
296 : description="Request a SCF type solution even for nonSCF methods. ", &
297 : usage="FORCE_SCF_CALCULATION logical_value", &
298 : default_l_val=.FALSE., &
299 21820 : lone_keyword_l_val=.TRUE.)
300 21820 : CALL section_add_keyword(section, keyword)
301 21820 : CALL keyword_release(keyword)
302 :
303 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
304 21820 : description="Printing of information during the SCF.", repeats=.FALSE.)
305 :
306 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
307 : description="Controls the dumping of the MO restart file during SCF. "// &
308 : "By default keeps a short history of three restarts. "// &
309 : "See also RESTART_HISTORY", &
310 : print_level=low_print_level, common_iter_levels=3, &
311 : each_iter_names=s2a("QS_SCF"), each_iter_values=[20], &
312 21820 : add_last=add_last_numeric, filename="RESTART")
313 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
314 : description="Specifies the maximum number of backup copies.", &
315 : usage="BACKUP_COPIES {int}", &
316 21820 : default_i_val=1)
317 21820 : CALL section_add_keyword(print_key, keyword)
318 21820 : CALL keyword_release(keyword)
319 21820 : CALL section_add_subsection(subsection, print_key)
320 21820 : CALL section_release(print_key)
321 :
322 : CALL cp_print_key_section_create( &
323 : print_key, __LOCATION__, "RESTART_HISTORY", &
324 : description="Dumps unique MO restart files during the run keeping all of them.", &
325 : print_level=low_print_level, common_iter_levels=0, &
326 : each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
327 : each_iter_values=[500, 500, 500, 500, 500, 500, 500], &
328 21820 : filename="RESTART")
329 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
330 : description="Specifies the maximum number of backup copies.", &
331 : usage="BACKUP_COPIES {int}", &
332 21820 : default_i_val=1)
333 21820 : CALL section_add_keyword(print_key, keyword)
334 21820 : CALL keyword_release(keyword)
335 21820 : CALL section_add_subsection(subsection, print_key)
336 21820 : CALL section_release(print_key)
337 :
338 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
339 : description="Controls the printing of basic iteration information during the SCF.", &
340 21820 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
341 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
342 : description="If the printkey is activated switches the printing of timings"// &
343 : " to cumulative (over the SCF).", &
344 21820 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
345 21820 : CALL section_add_keyword(print_key, keyword)
346 21820 : CALL keyword_release(keyword)
347 21820 : CALL section_add_subsection(subsection, print_key)
348 21820 : CALL section_release(print_key)
349 :
350 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
351 : description="Controls the printing of basic information during the SCF.", &
352 21820 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
353 21820 : CALL section_add_subsection(subsection, print_key)
354 21820 : CALL section_release(print_key)
355 :
356 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_ORTHONORMALITY", &
357 : description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
358 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
359 21820 : CALL section_add_subsection(subsection, print_key)
360 21820 : CALL section_release(print_key)
361 :
362 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MAGNITUDE", &
363 : description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
364 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
365 21820 : CALL section_add_subsection(subsection, print_key)
366 21820 : CALL section_release(print_key)
367 :
368 : CALL cp_print_key_section_create(print_key, __LOCATION__, "detailed_energy", &
369 : description="Controls the printing of detailed energy information.", &
370 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
371 21820 : CALL section_add_subsection(subsection, print_key)
372 21820 : CALL section_release(print_key)
373 :
374 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
375 : description="Controls the printing of DIIS information.", &
376 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
377 21820 : CALL section_add_subsection(subsection, print_key)
378 21820 : CALL section_release(print_key)
379 :
380 : CALL cp_print_key_section_create(print_key, __LOCATION__, "total_densities", &
381 : description="Controls the printing of total densities.", &
382 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
383 21820 : CALL section_add_subsection(subsection, print_key)
384 21820 : CALL section_release(print_key)
385 :
386 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Lanczos", &
387 : description="Controls the printing of information on Lanczos refinement iterations.", &
388 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
389 21820 : CALL section_add_subsection(subsection, print_key)
390 21820 : CALL section_release(print_key)
391 :
392 : CALL cp_print_key_section_create( &
393 : print_key, __LOCATION__, "DIAG_SUB_SCF", &
394 : description="Controls the printing of information on subspace diagonalization internal loop. ", &
395 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
396 21820 : CALL section_add_subsection(subsection, print_key)
397 21820 : CALL section_release(print_key)
398 :
399 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Davidson", &
400 : description="Controls the printing of information on Davidson iterations.", &
401 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
402 21820 : CALL section_add_subsection(subsection, print_key)
403 21820 : CALL section_release(print_key)
404 :
405 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FILTER_MATRIX", &
406 : description="Controls the printing of information on Filter Matrix method.", &
407 21820 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
408 21820 : CALL section_add_subsection(subsection, print_key)
409 21820 : CALL section_release(print_key)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, name="DM_RESTART_WRITE", &
412 : description="Write the density matrix into a binary file at the end of the SCF.", &
413 21820 : usage="DM_RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
414 21820 : CALL section_add_keyword(subsection, keyword)
415 21820 : CALL keyword_release(keyword)
416 :
417 21820 : CALL section_add_subsection(section, subsection)
418 21820 : CALL section_release(subsection)
419 :
420 21820 : END SUBROUTINE create_scf_section
421 :
422 : ! **************************************************************************************************
423 : !> \brief creates the structure of the section with SCF parameters
424 : !> controlling an other loop
425 : !> \param section will contain the SCF section
426 : !> \author Joost VandeVondele [2006.03]
427 : ! **************************************************************************************************
428 31120 : SUBROUTINE create_outer_scf_section(section)
429 : TYPE(section_type), POINTER :: section
430 :
431 : TYPE(keyword_type), POINTER :: keyword
432 : TYPE(section_type), POINTER :: subsection
433 :
434 31120 : CPASSERT(.NOT. ASSOCIATED(section))
435 : CALL section_create(section, __LOCATION__, name="OUTER_SCF", &
436 : description="parameters controlling the outer SCF loop", &
437 31120 : n_keywords=13, n_subsections=1, repeats=.FALSE.)
438 :
439 31120 : NULLIFY (keyword)
440 :
441 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
442 : description="controls the activation of the outer SCF loop", &
443 31120 : usage="&OUTER_SCF ON", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
444 31120 : CALL section_add_keyword(section, keyword)
445 31120 : CALL keyword_release(keyword)
446 :
447 : ! add CDFT_OPT section
448 31120 : NULLIFY (subsection)
449 31120 : CALL create_cdft_opt_section(subsection)
450 31120 : CALL section_add_subsection(section, subsection)
451 31120 : CALL section_release(subsection)
452 :
453 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
454 : description="Specifies which kind of outer SCF should be employed", &
455 : usage="TYPE DDAPC_CONSTRAINT ", &
456 : default_i_val=outer_scf_none, &
457 : enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
458 : "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
459 : enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
460 : "Enforce a constraint on the S2, requires the corresponding section", &
461 : "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
462 : "are defined", &
463 : "Enforce a constraint on a generic CDFT weight population. "// &
464 : "Requires the corresponding section QS&CDFT"// &
465 : " which determines the type of weight used.", &
466 : "Do nothing in the outer loop, useful for resetting the inner loop,"), &
467 : enum_i_vals=[outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
468 31120 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none])
469 31120 : CALL section_add_keyword(section, keyword)
470 31120 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
473 : description="Method used to bring the outer loop to a stationary point", &
474 : usage="OPTIMIZER SD", &
475 : default_i_val=outer_scf_optimizer_none, &
476 : enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
477 : enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
478 : "Uses a Direct Inversion in the Iterative Subspace method", &
479 : "Do nothing, useful only with the none type", &
480 : "Bisection of the gradient, useful for difficult one dimensional cases", &
481 : "Broyden's method. Variant defined in BROYDEN_TYPE.", &
482 : "Newton's method. Only compatible with CDFT constraints.", &
483 : "Secant method. Only for one dimensional cases. See Broyden for "// &
484 : "multidimensional cases.", &
485 : "Newton's method with backtracking line search to find the optimal step size. "// &
486 : "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
487 : "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
488 : "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
489 : "each iteration performs a full SCF calculation."), &
490 : enum_i_vals=[outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
491 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
492 : outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
493 31120 : outer_scf_optimizer_newton_ls])
494 31120 : CALL section_add_keyword(section, keyword)
495 31120 : CALL keyword_release(keyword)
496 :
497 : CALL keyword_create(keyword, __LOCATION__, name="BISECT_TRUST_COUNT", &
498 : description="Maximum number of times the same point will be used in bisection,"// &
499 : " a small number guards against the effect of wrongly converged states.", &
500 31120 : usage="BISECT_TRUST_COUNT 5", default_i_val=10)
501 31120 : CALL section_add_keyword(section, keyword)
502 31120 : CALL keyword_release(keyword)
503 :
504 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
505 : description="The target gradient of the outer SCF variables. "// &
506 : "Notice that the EPS_SCF of the inner loop also determines "// &
507 : "the value that can be reached in the outer loop, "// &
508 : "typically EPS_SCF of the outer loop must be smaller "// &
509 : "than or equal to EPS_SCF of the inner loop.", &
510 31120 : usage="EPS_SCF 1.0E-6 ", default_r_val=1.0E-5_dp)
511 31120 : CALL section_add_keyword(section, keyword)
512 31120 : CALL keyword_release(keyword)
513 :
514 : CALL keyword_create(keyword, __LOCATION__, name="DIIS_BUFFER_LENGTH", &
515 : description="Maximum number of DIIS vectors used ", &
516 31120 : usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
517 31120 : CALL section_add_keyword(section, keyword)
518 31120 : CALL keyword_release(keyword)
519 :
520 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
521 : description="Number of past states used in the extrapolation of the variables during e.g. MD", &
522 31120 : usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
523 31120 : CALL section_add_keyword(section, keyword)
524 31120 : CALL keyword_release(keyword)
525 :
526 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
527 : description="The maximum number of outer loops ", &
528 31120 : usage="MAX_SCF 20", default_i_val=50)
529 31120 : CALL section_add_keyword(section, keyword)
530 31120 : CALL keyword_release(keyword)
531 :
532 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
533 : description="The initial step_size used in the optimizer (currently steepest descent). "// &
534 : "Note that in cases where a sadle point is sought for (constrained DFT),"// &
535 : " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
536 : "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
537 : "optimizer.", &
538 31120 : usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
539 31120 : CALL section_add_keyword(section, keyword)
540 31120 : CALL keyword_release(keyword)
541 :
542 31120 : END SUBROUTINE create_outer_scf_section
543 :
544 : ! **************************************************************************************************
545 : !> \brief makes the orbital transformation section
546 : !> \param section ...
547 : !> \par History
548 : !> 11.2004 created [Joost VandeVondele]
549 : ! **************************************************************************************************
550 43640 : SUBROUTINE create_ot_section(section)
551 : TYPE(section_type), POINTER :: section
552 :
553 : TYPE(keyword_type), POINTER :: keyword
554 :
555 43640 : CPASSERT(.NOT. ASSOCIATED(section))
556 : CALL section_create(section, __LOCATION__, name="OT", &
557 : description="Sets the various options for the orbital transformation (OT) method. "// &
558 : "Default settings already provide an efficient, yet robust method. "// &
559 : "Most systems benefit from using the FULL_ALL preconditioner "// &
560 : "combined with a small value (0.001) of ENERGY_GAP. "// &
561 : "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
562 : "**Advantages:** "// &
563 : "It's fast, because no expensive diagonalisation is performed. "// &
564 : "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
565 : "**Disadvantages:** "// &
566 : "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
567 : "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
568 : n_keywords=27, n_subsections=0, repeats=.FALSE., &
569 130920 : citations=[VandeVondele2003, Weber2008])
570 :
571 43640 : NULLIFY (keyword)
572 :
573 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
574 : description="controls the activation of the ot method", &
575 : usage="&OT T", &
576 : default_l_val=.FALSE., &
577 43640 : lone_keyword_l_val=.TRUE.)
578 43640 : CALL section_add_keyword(section, keyword)
579 43640 : CALL keyword_release(keyword)
580 :
581 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
582 : description="Algorithm to be used for OT", &
583 : usage="ALGORITHM STRICT", &
584 : default_i_val=ot_algo_taylor_or_diag, &
585 : enum_c_vals=s2a("STRICT", "IRAC"), &
586 : enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
587 : "Orbital Transformation based Iterative Refinement "// &
588 : "of the Approximative Congruence transformation (OT/IR)."), &
589 : enum_i_vals=[ot_algo_taylor_or_diag, ot_algo_irac], &
590 174560 : citations=[VandeVondele2003, VandeVondele2005a, Weber2008])
591 43640 : CALL section_add_keyword(section, keyword)
592 43640 : CALL keyword_release(keyword)
593 :
594 : CALL keyword_create(keyword, __LOCATION__, name="IRAC_DEGREE", &
595 : description="The refinement polynomial degree (2, 3 or 4).", &
596 : usage="IRAC_DEGREE 4", &
597 43640 : default_i_val=4)
598 43640 : CALL section_add_keyword(section, keyword)
599 43640 : CALL keyword_release(keyword)
600 :
601 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IRAC", &
602 : description="Maximum allowed refinement iteration.", &
603 : usage="MAX_IRAC 5", &
604 43640 : default_i_val=50)
605 43640 : CALL section_add_keyword(section, keyword)
606 43640 : CALL keyword_release(keyword)
607 :
608 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO_IRAC", &
609 : description="The orthogonality method.", &
610 : usage="ORTHO_IRAC POLY", &
611 : default_i_val=ot_chol_irac, &
612 : enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
613 : enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
614 43640 : enum_i_vals=[ot_chol_irac, ot_poly_irac, ot_lwdn_irac])
615 43640 : CALL section_add_keyword(section, keyword)
616 43640 : CALL keyword_release(keyword)
617 :
618 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_FILTER_MATRIX", &
619 : description="Sets the threshold for filtering the matrices.", &
620 : usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
621 43640 : default_r_val=0.0_dp)
622 43640 : CALL section_add_keyword(section, keyword)
623 43640 : CALL keyword_release(keyword)
624 :
625 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC", &
626 : description="Targeted accuracy during the refinement iteration.", &
627 : usage="EPS_IRAC 1.0E-5", &
628 43640 : default_r_val=1.0E-10_dp)
629 43640 : CALL section_add_keyword(section, keyword)
630 43640 : CALL keyword_release(keyword)
631 :
632 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_QUICK_EXIT", &
633 : description="Only one extra refinement iteration is "// &
634 : "done when the norm is below this value.", &
635 : usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
636 43640 : default_r_val=1.0E-5_dp)
637 43640 : CALL section_add_keyword(section, keyword)
638 43640 : CALL keyword_release(keyword)
639 :
640 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_SWITCH", &
641 : description="The algorithm switches to the polynomial "// &
642 : "refinement when the norm is below this value.", &
643 : usage="EPS_IRAC_SWITCH 1.0E-3", &
644 43640 : default_r_val=1.0E-2_dp)
645 43640 : CALL section_add_keyword(section, keyword)
646 43640 : CALL keyword_release(keyword)
647 :
648 : CALL keyword_create(keyword, __LOCATION__, name="ON_THE_FLY_LOC", &
649 : description="On the fly localization of the molecular orbitals. "// &
650 : "Can only be used with OT/IRAC.", &
651 : usage="ON_THE_FLY_LOC T", &
652 43640 : default_l_val=.FALSE.)
653 43640 : CALL section_add_keyword(section, keyword)
654 43640 : CALL keyword_release(keyword)
655 :
656 : CALL keyword_create( &
657 : keyword, __LOCATION__, name="MINIMIZER", &
658 : description="Minimizer to be used with the OT method", &
659 : usage="MINIMIZER DIIS", &
660 : default_i_val=ot_mini_cg, &
661 : enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
662 : enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
663 : " The total energy should decrease at every OT CG step if the line search is appropriate.", &
664 : "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
665 : "Broyden mixing approximating the inverse Hessian"), &
666 43640 : enum_i_vals=[ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden])
667 43640 : CALL section_add_keyword(section, keyword)
668 43640 : CALL keyword_release(keyword)
669 :
670 : CALL keyword_create(keyword, __LOCATION__, name="SAFE_DIIS", &
671 : variants=["SAFER_DIIS"], &
672 : description="Reject DIIS steps if they point away from the"// &
673 : " minimum, do SD in that case.", &
674 87280 : usage="SAFE_DIIS ON", default_l_val=.TRUE.)
675 43640 : CALL section_add_keyword(section, keyword)
676 43640 : CALL keyword_release(keyword)
677 :
678 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_DIIS", &
679 : description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
680 : " SCF cycles after a switch to DIIS (see eps_diis).", &
681 : usage="MAX_SCF_DIIS 20", &
682 43640 : default_i_val=0)
683 43640 : CALL section_add_keyword(section, keyword)
684 43640 : CALL keyword_release(keyword)
685 :
686 : CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", &
687 : variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
688 : description="Number of history vectors to be used with DIIS or BROYDEN", &
689 : usage="N_DIIS 4", &
690 43640 : default_i_val=7)
691 43640 : CALL section_add_keyword(section, keyword)
692 43640 : CALL keyword_release(keyword)
693 :
694 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_BETA", &
695 : description="Underrelaxation for the broyden mixer", &
696 : usage="BROYDEN_BETA 0.9", &
697 43640 : default_r_val=0.9_dp)
698 43640 : CALL section_add_keyword(section, keyword)
699 43640 : CALL keyword_release(keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_GAMMA", &
702 : description="Backtracking parameter", &
703 : usage="BROYDEN_GAMMA 0.5", &
704 43640 : default_r_val=0.5_dp)
705 43640 : CALL section_add_keyword(section, keyword)
706 43640 : CALL keyword_release(keyword)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA", &
709 : description="Curvature of energy functional.", &
710 : usage="BROYDEN_SIGMA 0.25", &
711 43640 : default_r_val=0.25_dp)
712 43640 : CALL section_add_keyword(section, keyword)
713 43640 : CALL keyword_release(keyword)
714 :
715 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ETA", &
716 : description="Dampening of estimated energy curvature.", &
717 : usage="BROYDEN_ETA 0.7", &
718 43640 : default_r_val=0.7_dp)
719 43640 : CALL section_add_keyword(section, keyword)
720 43640 : CALL keyword_release(keyword)
721 :
722 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_OMEGA", &
723 : description="Growth limit of curvature.", &
724 : usage="BROYDEN_OMEGA 1.1", &
725 43640 : default_r_val=1.1_dp)
726 43640 : CALL section_add_keyword(section, keyword)
727 43640 : CALL keyword_release(keyword)
728 :
729 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_DECREASE", &
730 : description="Reduction of curvature on bad approximation.", &
731 : usage="BROYDEN_SIGMA_DECREASE 0.7", &
732 43640 : default_r_val=0.7_dp)
733 43640 : CALL section_add_keyword(section, keyword)
734 43640 : CALL keyword_release(keyword)
735 :
736 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_MIN", &
737 : description="Minimum adaptive curvature.", &
738 : usage="BROYDEN_SIGMA_MIN 0.05", &
739 43640 : default_r_val=0.05_dp)
740 43640 : CALL section_add_keyword(section, keyword)
741 43640 : CALL keyword_release(keyword)
742 :
743 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_FORGET_HISTORY", &
744 : description="Forget history on bad approximation", &
745 : usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.FALSE., &
746 43640 : lone_keyword_l_val=.TRUE.)
747 43640 : CALL section_add_keyword(section, keyword)
748 43640 : CALL keyword_release(keyword)
749 :
750 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ADAPTIVE_SIGMA", &
751 : description="Enable adaptive curvature estimation", &
752 : usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.TRUE., &
753 43640 : lone_keyword_l_val=.TRUE.)
754 43640 : CALL section_add_keyword(section, keyword)
755 43640 : CALL keyword_release(keyword)
756 :
757 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ENABLE_FLIP", &
758 : description="Ensure positive definite update", &
759 : usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.TRUE., &
760 43640 : lone_keyword_l_val=.TRUE.)
761 43640 : CALL section_add_keyword(section, keyword)
762 43640 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create(keyword, __LOCATION__, name="LINESEARCH", &
765 : variants=["LINE_SEARCH"], &
766 : description="1D line search algorithm to be used with the OT minimizer,"// &
767 : " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
768 : " LINESEARCH GOLD should always find an electronic minimum."// &
769 : " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
770 : " in which successive OT CG steps do not decrease the total energy.", &
771 : usage="LINESEARCH GOLD", &
772 : default_i_val=ls_2pnt, &
773 : enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
774 : enum_desc=s2a("extrapolates usually based on 3 points,"// &
775 : " uses additional points on demand, very robust.", &
776 : "always take steps of fixed length", &
777 : "extrapolate based on 3 points", &
778 : "extrapolate based on 2 points", &
779 : "perform 1D golden section search of the minimum (very expensive)"), &
780 87280 : enum_i_vals=[ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold])
781 43640 : CALL section_add_keyword(section, keyword)
782 43640 : CALL keyword_release(keyword)
783 :
784 : CALL keyword_create( &
785 : keyword, __LOCATION__, name="STEPSIZE", &
786 : description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
787 : " or to improve the CG behavior in the first few steps."// &
788 : " The optimal value depends on the quality of the preconditioner."// &
789 : " A negative values leaves the choice to CP2K depending on the preconditioner.", &
790 : usage="STEPSIZE 0.4", &
791 43640 : default_r_val=-1.0_dp)
792 43640 : CALL section_add_keyword(section, keyword)
793 43640 : CALL keyword_release(keyword)
794 :
795 : CALL keyword_create(keyword, __LOCATION__, name="GOLD_TARGET", &
796 : description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
797 : usage="GOLD_TARGET 0.1", &
798 43640 : default_r_val=0.01_dp)
799 43640 : CALL section_add_keyword(section, keyword)
800 43640 : CALL keyword_release(keyword)
801 :
802 : CALL keyword_create( &
803 : keyword, __LOCATION__, name="PRECONDITIONER", &
804 : description="Type of preconditioner to be used with all minimization schemes. "// &
805 : "They differ in effectiveness, cost of construction, cost of application. "// &
806 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
807 : usage="PRECONDITIONER FULL_ALL", &
808 : default_i_val=ot_precond_full_kinetic, &
809 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
810 : "NONE"), &
811 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
812 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
813 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
814 : "make_preconditioner would dominate the total computational cost.", &
815 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
816 : "but cheaper to construct, "// &
817 : "might be somewhat less robust. Recommended for large systems.", &
818 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
819 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
820 : "use for very large systems.", &
821 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
822 : "skip preconditioning"), &
823 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
824 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none], &
825 174560 : citations=[VandeVondele2003, Weber2008, Schiffmann2015])
826 43640 : CALL section_add_keyword(section, keyword)
827 43640 : CALL keyword_release(keyword)
828 :
829 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
830 : description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
831 : "Options on the algorithm to be used.", &
832 : usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
833 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
834 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
835 : "Reduce is replaced by two restore", &
836 : "Restore uses operator multiply by inverse of the triangular matrix", &
837 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
838 43640 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
839 43640 : CALL section_add_keyword(section, keyword)
840 43640 : CALL keyword_release(keyword)
841 :
842 : CALL keyword_create( &
843 : keyword, __LOCATION__, name="PRECOND_SOLVER", &
844 : description="How the preconditioner is applied to the residual.", &
845 : usage="PRECOND_SOLVER DIRECT", &
846 : default_i_val=ot_precond_solver_default, &
847 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
848 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
849 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
850 : "Cholesky decomposition followed by explicit inversion "// &
851 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
852 : "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
853 : "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
854 : enum_i_vals=[ot_precond_solver_default, &
855 : ot_precond_solver_direct, &
856 : ot_precond_solver_inv_chol, &
857 43640 : ot_precond_solver_update])
858 43640 : CALL section_add_keyword(section, keyword)
859 43640 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create( &
862 : keyword, __LOCATION__, name="ENERGY_GAP", &
863 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
864 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
865 : "of the gap (can be a small number, e.g. 0.002)."// &
866 : " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
867 : " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
868 : " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
869 : usage="ENERGY_GAP 0.001", &
870 43640 : default_r_val=-1.0_dp)
871 43640 : CALL section_add_keyword(section, keyword)
872 43640 : CALL keyword_release(keyword)
873 :
874 : CALL keyword_create( &
875 : keyword, __LOCATION__, name="EPS_TAYLOR", &
876 : variants=["EPSTAYLOR"], &
877 : description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
878 : usage="EPS_TAYLOR 1.0E-15", &
879 87280 : default_r_val=1.0E-16_dp)
880 43640 : CALL section_add_keyword(section, keyword)
881 43640 : CALL keyword_release(keyword)
882 :
883 : CALL keyword_create( &
884 : keyword, __LOCATION__, name="MAX_TAYLOR", &
885 : description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
886 : " a slightly higher order could sometimes result in a small speedup.", &
887 : usage="MAX_TAYLOR 5", &
888 43640 : default_i_val=4)
889 43640 : CALL section_add_keyword(section, keyword)
890 43640 : CALL keyword_release(keyword)
891 :
892 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION", &
893 : description="Introduce additional variables so that rotations of the occupied"// &
894 : " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
895 : " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
896 : " or fractional occupations.", &
897 : usage="ROTATION", lone_keyword_l_val=.TRUE., &
898 43640 : default_l_val=.FALSE.)
899 43640 : CALL section_add_keyword(section, keyword)
900 43640 : CALL keyword_release(keyword)
901 :
902 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
903 : description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
904 : "(requires ROTATION and FD smearing to be active).", &
905 : usage="ENERGIES", lone_keyword_l_val=.TRUE., &
906 43640 : default_l_val=.FALSE.)
907 43640 : CALL section_add_keyword(section, keyword)
908 43640 : CALL keyword_release(keyword)
909 :
910 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_PRECONDITIONER", &
911 : description="Preconditioner with the occupation numbers (FD smearing)", &
912 : usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.TRUE., &
913 43640 : default_l_val=.FALSE.)
914 43640 : CALL section_add_keyword(section, keyword)
915 43640 : CALL keyword_release(keyword)
916 :
917 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY", &
918 : description="Add a non-diagonal energy penalty (FD smearing)", &
919 : usage="NONDIAG_ENERGY", lone_keyword_l_val=.TRUE., &
920 43640 : default_l_val=.FALSE.)
921 43640 : CALL section_add_keyword(section, keyword)
922 43640 : CALL keyword_release(keyword)
923 :
924 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY_STRENGTH", &
925 : description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
926 43640 : usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
927 43640 : CALL section_add_keyword(section, keyword)
928 43640 : CALL keyword_release(keyword)
929 :
930 43640 : END SUBROUTINE create_ot_section
931 :
932 : ! **************************************************************************************************
933 : !> \brief creates the diagonalization section
934 : !> \param section ...
935 : !> \par History
936 : !> 10.2008 created [JGH]
937 : ! **************************************************************************************************
938 21820 : SUBROUTINE create_diagonalization_section(section)
939 : TYPE(section_type), POINTER :: section
940 :
941 : TYPE(keyword_type), POINTER :: keyword
942 : TYPE(section_type), POINTER :: subsection
943 :
944 21820 : CPASSERT(.NOT. ASSOCIATED(section))
945 : CALL section_create(section, __LOCATION__, name="DIAGONALIZATION", &
946 : description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
947 21820 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
948 :
949 21820 : NULLIFY (keyword)
950 :
951 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
952 : description="controls the activation of the diagonalization method", &
953 : usage="&DIAGONALIZATION T", &
954 : default_l_val=.FALSE., &
955 21820 : lone_keyword_l_val=.TRUE.)
956 21820 : CALL section_add_keyword(section, keyword)
957 21820 : CALL keyword_release(keyword)
958 :
959 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
960 : description="Algorithm to be used for diagonalization", &
961 : usage="ALGORITHM STANDARD", &
962 : default_i_val=diag_standard, &
963 : enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
964 : enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
965 : "Iterative diagonalization using OT method", &
966 : "Block Krylov-space approach to self-consistent diagonalisation", &
967 : "Preconditioned blocked Davidson", &
968 : "Filter matrix diagonalization"), &
969 : enum_i_vals=[diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
970 21820 : diag_filter_matrix])
971 21820 : CALL section_add_keyword(section, keyword)
972 21820 : CALL keyword_release(keyword)
973 :
974 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_THRESHOLD", &
975 : description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
976 : usage="JACOBI_THRESHOLD 1.0E-6", &
977 : default_r_val=1.0E-7_dp, &
978 43640 : citations=[Stewart1982])
979 21820 : CALL section_add_keyword(section, keyword)
980 21820 : CALL keyword_release(keyword)
981 :
982 : CALL keyword_create(keyword, __LOCATION__, name="EPS_JACOBI", &
983 : description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
984 : "method using Jacobi rotations is activated. This method is much faster than a "// &
985 : "real diagonalization and it is even speeding up while achieving full convergence. "// &
986 : "However, it needs a pre-converged wavefunction obtained by at least one real "// &
987 : "diagonalization which is further optimized while keeping the original eigenvalue "// &
988 : "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
989 : "up calculations for large systems e.g. using a semi-empirical method.", &
990 : usage="EPS_JACOBI 1.0E-5", &
991 : default_r_val=0.0_dp, &
992 43640 : citations=[Stewart1982])
993 21820 : CALL section_add_keyword(section, keyword)
994 21820 : CALL keyword_release(keyword)
995 :
996 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT", &
997 : description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
998 : usage="EPS_ADAPT 0.01", &
999 21820 : default_r_val=0._dp)
1000 21820 : CALL section_add_keyword(section, keyword)
1001 21820 : CALL keyword_release(keyword)
1002 :
1003 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1004 : description="Maximum number of iterations in iterative diagonalization", &
1005 : usage="MAX_ITER 20", &
1006 21820 : default_i_val=2)
1007 21820 : CALL section_add_keyword(section, keyword)
1008 21820 : CALL keyword_release(keyword)
1009 :
1010 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1011 : description="Required accuracy in iterative diagonalization", &
1012 : usage="EPS_ITER 1.e-8", &
1013 21820 : default_r_val=1.e-8_dp)
1014 21820 : CALL section_add_keyword(section, keyword)
1015 21820 : CALL keyword_release(keyword)
1016 :
1017 21820 : NULLIFY (subsection)
1018 21820 : CALL create_ot_section(subsection)
1019 21820 : CALL section_add_subsection(section, subsection)
1020 21820 : CALL section_release(subsection)
1021 :
1022 21820 : NULLIFY (subsection)
1023 21820 : CALL create_krylov_section(subsection)
1024 21820 : CALL section_add_subsection(section, subsection)
1025 21820 : CALL section_release(subsection)
1026 :
1027 21820 : NULLIFY (subsection)
1028 21820 : CALL create_diag_subspace_section(subsection)
1029 21820 : CALL section_add_subsection(section, subsection)
1030 21820 : CALL section_release(subsection)
1031 :
1032 21820 : NULLIFY (subsection)
1033 21820 : CALL create_davidson_section(subsection)
1034 21820 : CALL section_add_subsection(section, subsection)
1035 21820 : CALL section_release(subsection)
1036 :
1037 21820 : NULLIFY (subsection)
1038 21820 : CALL create_filtermatrix_section(subsection)
1039 21820 : CALL section_add_subsection(section, subsection)
1040 21820 : CALL section_release(subsection)
1041 :
1042 21820 : END SUBROUTINE create_diagonalization_section
1043 :
1044 : ! **************************************************************************************************
1045 : !> \brief ...
1046 : !> \param section ...
1047 : ! **************************************************************************************************
1048 21820 : SUBROUTINE create_davidson_section(section)
1049 : TYPE(section_type), POINTER :: section
1050 :
1051 : TYPE(keyword_type), POINTER :: keyword
1052 :
1053 21820 : CPASSERT(.NOT. ASSOCIATED(section))
1054 : CALL section_create(section, __LOCATION__, name="DAVIDSON", &
1055 : description=" ", &
1056 21820 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1057 :
1058 21820 : NULLIFY (keyword)
1059 :
1060 : CALL keyword_create( &
1061 : keyword, __LOCATION__, name="PRECONDITIONER", &
1062 : description="Type of preconditioner to be used with all minimization schemes. ", &
1063 : usage="PRECONDITIONER FULL_ALL", &
1064 : default_i_val=ot_precond_full_all, &
1065 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1066 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1067 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1068 : "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1069 : "skip preconditioning"), &
1070 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none], &
1071 43640 : citations=[VandeVondele2003])
1072 21820 : CALL section_add_keyword(section, keyword)
1073 21820 : CALL keyword_release(keyword)
1074 :
1075 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_SOLVER", &
1076 : description="How the preconditioner is applied to the residual.", &
1077 : usage="PRECOND_SOLVER DIRECT", &
1078 : default_i_val=ot_precond_solver_default, &
1079 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1080 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1081 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1082 : "Cholesky decomposition followed by explicit inversion "// &
1083 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1084 : enum_i_vals=[ot_precond_solver_default, &
1085 : ot_precond_solver_direct, &
1086 21820 : ot_precond_solver_inv_chol])
1087 21820 : CALL section_add_keyword(section, keyword)
1088 21820 : CALL keyword_release(keyword)
1089 :
1090 : CALL keyword_create( &
1091 : keyword, __LOCATION__, name="ENERGY_GAP", &
1092 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1093 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1094 : "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1095 : " will tame the preconditioner in case of poor initial guesses.", &
1096 : usage="ENERGY_GAP 0.001", &
1097 21820 : default_r_val=0.2_dp)
1098 21820 : CALL section_add_keyword(section, keyword)
1099 21820 : CALL keyword_release(keyword)
1100 :
1101 : CALL keyword_create(keyword, __LOCATION__, name="NEW_PREC_EACH", &
1102 : description="Number of SCF iterations after which a new Preconditioner is computed", &
1103 21820 : usage="NEW_PREC_EACH 10", default_i_val=20)
1104 21820 : CALL section_add_keyword(section, keyword)
1105 21820 : CALL keyword_release(keyword)
1106 :
1107 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_PREC", &
1108 : description="First SCF iteration at which a Preconditioner is employed", &
1109 21820 : usage="FIRST_PREC 1", default_i_val=1)
1110 21820 : CALL section_add_keyword(section, keyword)
1111 21820 : CALL keyword_release(keyword)
1112 :
1113 : CALL keyword_create(keyword, __LOCATION__, name="CONV_MOS_PERCENT", &
1114 : description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1115 : " before the SCF iteration is completed and a new Hamiltonian is computed", &
1116 21820 : usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1117 21820 : CALL section_add_keyword(section, keyword)
1118 21820 : CALL keyword_release(keyword)
1119 :
1120 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE_MOS", &
1121 : description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1122 : usage="SPARSE_MOS", default_l_val=.TRUE., &
1123 21820 : lone_keyword_l_val=.TRUE.)
1124 21820 : CALL section_add_keyword(section, keyword)
1125 21820 : CALL keyword_release(keyword)
1126 :
1127 21820 : END SUBROUTINE create_davidson_section
1128 :
1129 : ! **************************************************************************************************
1130 : !> \brief ...
1131 : !> \param section ...
1132 : ! **************************************************************************************************
1133 21820 : SUBROUTINE create_krylov_section(section)
1134 : TYPE(section_type), POINTER :: section
1135 :
1136 : TYPE(keyword_type), POINTER :: keyword
1137 :
1138 21820 : CPASSERT(.NOT. ASSOCIATED(section))
1139 : CALL section_create(section, __LOCATION__, name="KRYLOV", &
1140 : description=" ", &
1141 21820 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1142 :
1143 21820 : NULLIFY (keyword)
1144 :
1145 : CALL keyword_create(keyword, __LOCATION__, name="NKRYLOV", &
1146 : description="Dimension of the Krylov space used for the Lanczos refinement", &
1147 : usage="NKRYLOV 20", &
1148 21820 : default_i_val=4)
1149 21820 : CALL section_add_keyword(section, keyword)
1150 21820 : CALL keyword_release(keyword)
1151 :
1152 : CALL keyword_create(keyword, __LOCATION__, name="NBLOCK", &
1153 : description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1154 : usage="NBLOCK 1", &
1155 21820 : default_i_val=32)
1156 21820 : CALL section_add_keyword(section, keyword)
1157 21820 : CALL keyword_release(keyword)
1158 :
1159 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KRYLOV", &
1160 : description="Convergence criterion for the MOs", &
1161 : usage="EPS_KRYLOV 0.00001", &
1162 21820 : default_r_val=0.0000001_dp)
1163 21820 : CALL section_add_keyword(section, keyword)
1164 21820 : CALL keyword_release(keyword)
1165 :
1166 : CALL keyword_create(keyword, __LOCATION__, name="EPS_STD_DIAG", &
1167 : description="Level of convergence to be reached before starting the Lanczos procedure."// &
1168 : " Above this threshold a standard diagonalization method is used."// &
1169 : " If negative Lanczos is started at the first iteration", &
1170 : usage="EPS_STD_DIAG 0.001", &
1171 21820 : default_r_val=-1.0_dp)
1172 21820 : CALL section_add_keyword(section, keyword)
1173 21820 : CALL keyword_release(keyword)
1174 :
1175 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_MOS_CONV", &
1176 : description="This requires to check the convergence of MOS also when standard "// &
1177 : "diagonalization steps are performed, if the block krylov approach is active.", &
1178 : usage="CHECK_MOS_CONV T", &
1179 : default_l_val=.FALSE., &
1180 21820 : lone_keyword_l_val=.TRUE.)
1181 21820 : CALL section_add_keyword(section, keyword)
1182 21820 : CALL keyword_release(keyword)
1183 :
1184 21820 : END SUBROUTINE create_krylov_section
1185 :
1186 : ! **************************************************************************************************
1187 : !> \brief ...
1188 : !> \param section ...
1189 : ! **************************************************************************************************
1190 21820 : SUBROUTINE create_diag_subspace_section(section)
1191 : TYPE(section_type), POINTER :: section
1192 :
1193 : TYPE(keyword_type), POINTER :: keyword
1194 : TYPE(section_type), POINTER :: subsection
1195 :
1196 21820 : CPASSERT(.NOT. ASSOCIATED(section))
1197 : CALL section_create(section, __LOCATION__, name="DIAG_SUB_SCF", &
1198 : description="Activation of self-consistenf subspace refinement by diagonalization "// &
1199 : "of H by adjusting the occupation but keeping the MOS unchanged.", &
1200 21820 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
1201 :
1202 21820 : NULLIFY (keyword, subsection)
1203 :
1204 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1205 : description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1206 : usage="&DIAG_SUB_SCF T", &
1207 : default_l_val=.FALSE., &
1208 21820 : lone_keyword_l_val=.TRUE.)
1209 21820 : CALL section_add_keyword(section, keyword)
1210 21820 : CALL keyword_release(keyword)
1211 :
1212 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1213 : description="Maximum number of iterations for the SCF inner loop", &
1214 : usage="MAX_ITER 20", &
1215 21820 : default_i_val=2)
1216 21820 : CALL section_add_keyword(section, keyword)
1217 21820 : CALL keyword_release(keyword)
1218 :
1219 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ENE", &
1220 : description="Required energy accuracy for convergence of subspace diagonalization", &
1221 : usage="EPS_ENE 1.e-8", &
1222 21820 : default_r_val=1.e-4_dp)
1223 21820 : CALL section_add_keyword(section, keyword)
1224 21820 : CALL keyword_release(keyword)
1225 :
1226 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT_SCF", &
1227 : description="Required density matrix accuracy as compared to current SCF convergence", &
1228 : usage="EPS_ADAPT_SCF 1.e-1", &
1229 21820 : default_r_val=1._dp)
1230 21820 : CALL section_add_keyword(section, keyword)
1231 21820 : CALL keyword_release(keyword)
1232 :
1233 : CALL keyword_create( &
1234 : keyword, __LOCATION__, name="EPS_SKIP_SUB_DIAG", &
1235 : description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1236 : " Above this threshold only the outer diagonalization method is used."// &
1237 : " If negative the subspace rotation is started at the first iteration", &
1238 : usage="EPS_SKIP_SUB_DIAG 0.001", &
1239 21820 : default_r_val=-1.0_dp)
1240 21820 : CALL section_add_keyword(section, keyword)
1241 21820 : CALL keyword_release(keyword)
1242 :
1243 21820 : CALL create_mixing_section(subsection)
1244 21820 : CALL section_add_subsection(section, subsection)
1245 21820 : CALL section_release(subsection)
1246 21820 : END SUBROUTINE create_diag_subspace_section
1247 :
1248 : ! **************************************************************************************************
1249 : !> \brief Create CP2K input section for the smearing of occupation numbers
1250 : !> \param section ...
1251 : !> \date 27.08.2008
1252 : !> \author Matthias Krack (MK)
1253 : !> \version 1.0
1254 : ! **************************************************************************************************
1255 21820 : SUBROUTINE create_smear_section(section)
1256 :
1257 : TYPE(section_type), POINTER :: section
1258 :
1259 : TYPE(keyword_type), POINTER :: keyword
1260 :
1261 21820 : CPASSERT(.NOT. ASSOCIATED(section))
1262 :
1263 : CALL section_create(section, __LOCATION__, &
1264 : name="SMEAR", &
1265 : description="Define the smearing of the MO occupation numbers", &
1266 : n_keywords=6, &
1267 : n_subsections=0, &
1268 21820 : repeats=.FALSE.)
1269 :
1270 21820 : NULLIFY (keyword)
1271 :
1272 : CALL keyword_create(keyword, __LOCATION__, &
1273 : name="_SECTION_PARAMETERS_", &
1274 : description="Controls the activation of smearing", &
1275 : usage="&SMEAR ON", &
1276 : default_l_val=.FALSE., &
1277 21820 : lone_keyword_l_val=.TRUE.)
1278 21820 : CALL section_add_keyword(section, keyword)
1279 21820 : CALL keyword_release(keyword)
1280 :
1281 : CALL keyword_create(keyword, __LOCATION__, &
1282 : name="METHOD", &
1283 : description="Smearing method to be applied", &
1284 : usage="METHOD Fermi_Dirac", &
1285 : default_i_val=smear_energy_window, &
1286 : enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST"), &
1287 : enum_i_vals=[smear_fermi_dirac, smear_energy_window, smear_list], &
1288 : enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE", &
1289 : "Energy window defined by the keyword WINDOW_SIZE", &
1290 21820 : "Use a fixed list of occupations"))
1291 21820 : CALL section_add_keyword(section, keyword)
1292 21820 : CALL keyword_release(keyword)
1293 :
1294 : CALL keyword_create(keyword, __LOCATION__, &
1295 : name="LIST", &
1296 : description="A list of fractional occupations to use. Must match the number of states "// &
1297 : "and sum up to the correct number of electrons", &
1298 : repeats=.FALSE., &
1299 : n_var=-1, &
1300 : type_of_var=real_t, &
1301 21820 : usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1302 21820 : CALL section_add_keyword(section, keyword)
1303 21820 : CALL keyword_release(keyword)
1304 :
1305 : CALL keyword_create(keyword, __LOCATION__, &
1306 : name="ELECTRONIC_TEMPERATURE", &
1307 : variants=s2a("ELEC_TEMP", "TELEC"), &
1308 : description="Electronic temperature in the case of Fermi-Dirac smearing", &
1309 : repeats=.FALSE., &
1310 : n_var=1, &
1311 : type_of_var=real_t, &
1312 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1313 : unit_str="K", &
1314 21820 : usage="ELECTRONIC_TEMPERATURE [K] 300")
1315 21820 : CALL section_add_keyword(section, keyword)
1316 21820 : CALL keyword_release(keyword)
1317 :
1318 : CALL keyword_create(keyword, __LOCATION__, &
1319 : name="EPS_FERMI_DIRAC", &
1320 : description="Accuracy checks on occupation numbers use this as a tolerance", &
1321 : repeats=.FALSE., &
1322 : n_var=1, &
1323 : type_of_var=real_t, &
1324 : default_r_val=1.0E-10_dp, &
1325 21820 : usage="EPS_FERMI_DIRAC 1.0E-6")
1326 21820 : CALL section_add_keyword(section, keyword)
1327 21820 : CALL keyword_release(keyword)
1328 :
1329 : CALL keyword_create(keyword, __LOCATION__, &
1330 : name="WINDOW_SIZE", &
1331 : description="Size of the energy window centred at the Fermi level", &
1332 : repeats=.FALSE., &
1333 : n_var=1, &
1334 : type_of_var=real_t, &
1335 : default_r_val=0.0_dp, &
1336 : unit_str="au_e", &
1337 21820 : usage="WINDOW_SIZE [eV] 0.3")
1338 21820 : CALL section_add_keyword(section, keyword)
1339 21820 : CALL keyword_release(keyword)
1340 :
1341 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MAGNETIC_MOMENT", &
1342 : description="Imposed difference between the numbers of electrons of spin up "// &
1343 : "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1344 : "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1345 : "number of spin up and spin down electrons.", &
1346 : repeats=.FALSE., &
1347 : n_var=1, &
1348 : type_of_var=real_t, &
1349 : default_r_val=-100.0_dp, &
1350 21820 : usage="FIXED_MAGNETIC_MOMENT 1.5")
1351 21820 : CALL section_add_keyword(section, keyword)
1352 21820 : CALL keyword_release(keyword)
1353 :
1354 21820 : END SUBROUTINE create_smear_section
1355 :
1356 : ! **************************************************************************************************
1357 : !> \brief Creates the input section for defining CDFT constraints.
1358 : !> \param section the section to create
1359 : ! **************************************************************************************************
1360 9300 : SUBROUTINE create_cdft_control_section(section)
1361 : TYPE(section_type), POINTER :: section
1362 :
1363 : TYPE(keyword_type), POINTER :: keyword
1364 : TYPE(section_type), POINTER :: group_section, print_key, subsection
1365 :
1366 9300 : NULLIFY (keyword, subsection, group_section, print_key)
1367 :
1368 9300 : CPASSERT(.NOT. ASSOCIATED(section))
1369 : CALL section_create(section, __LOCATION__, name="CDFT", &
1370 : description="Parameters needed to set up a constrained DFT calculation."// &
1371 : " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1372 : " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1373 : " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1374 : " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1375 27900 : repeats=.FALSE., citations=[Holmberg2017, Holmberg2018])
1376 :
1377 9300 : NULLIFY (subsection, keyword)
1378 9300 : CALL create_outer_scf_section(subsection)
1379 9300 : CALL section_add_subsection(section, subsection)
1380 9300 : CALL section_release(subsection)
1381 :
1382 9300 : CALL create_becke_constraint_section(subsection)
1383 9300 : CALL section_add_subsection(section, subsection)
1384 9300 : CALL section_release(subsection)
1385 :
1386 9300 : CALL create_hirshfeld_constraint_section(subsection)
1387 9300 : CALL section_add_subsection(section, subsection)
1388 9300 : CALL section_release(subsection)
1389 :
1390 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1391 : description="Specifies the type of constraint used.", &
1392 : usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1393 : enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1394 : enum_i_vals=[outer_scf_none, outer_scf_hirshfeld_constraint, &
1395 : outer_scf_becke_constraint], &
1396 : enum_desc=s2a("No constraint (disables section).", &
1397 : "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1398 : "Requires corresponding section. Not as extensively tested.", &
1399 : "Becke constraint. Requires corresponding section."), &
1400 : citations=[Becke1988b], &
1401 18600 : default_i_val=outer_scf_none)
1402 9300 : CALL section_add_keyword(section, keyword)
1403 9300 : CALL keyword_release(keyword)
1404 :
1405 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1406 : description="Constraint force constants (Lagrange multipliers). "// &
1407 : "Give one value per constraint group.", &
1408 : type_of_var=real_t, n_var=-1, &
1409 9300 : default_r_val=0.0_dp)
1410 9300 : CALL section_add_keyword(section, keyword)
1411 9300 : CALL keyword_release(keyword)
1412 :
1413 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
1414 : description="Constraint target values. Give one value per constraint group. "// &
1415 : "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1416 : "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1417 : "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1418 : "Note that core charges are not subtracted from the target value.", &
1419 : usage="TARGET {real}", repeats=.FALSE., &
1420 : type_of_var=real_t, n_var=-1, &
1421 9300 : default_r_val=0.0_dp)
1422 9300 : CALL section_add_keyword(section, keyword)
1423 9300 : CALL keyword_release(keyword)
1424 :
1425 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1426 : description="Calculate atomic CDFT charges with selected weight function"// &
1427 : " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1428 : " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1429 : " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1430 : " default pw_pool max cache, calculation of atomic CDFT charges"// &
1431 : " will prompt harmless warnings during deallocation of atomic grids.", &
1432 : usage="ATOMIC_CHARGES", &
1433 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1434 9300 : CALL section_add_keyword(section, keyword)
1435 9300 : CALL keyword_release(keyword)
1436 :
1437 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_FILE_NAME", variants=["FRAGMENT_A_FILE"], &
1438 : description="Name of the reference total electron density cube file for fragment A."// &
1439 : " May include a path. The reference electron density needs to be outputted"// &
1440 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1441 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1442 18600 : default_lc_val="fragment_a.cube")
1443 9300 : CALL section_add_keyword(section, keyword)
1444 9300 : CALL keyword_release(keyword)
1445 :
1446 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_FILE_NAME", variants=["FRAGMENT_B_FILE"], &
1447 : description="Name of the reference total electron density cube file for fragment B."// &
1448 : " May include a path. The reference electron density needs to be outputted"// &
1449 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1450 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1451 18600 : default_lc_val="fragment_b.cube")
1452 9300 : CALL section_add_keyword(section, keyword)
1453 9300 : CALL keyword_release(keyword)
1454 :
1455 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_SPIN_FILE", &
1456 : variants=["FRAGMENT_A_SPIN_FILE_NAME"], &
1457 : description="Name of the reference spin density cube file for fragment A."// &
1458 : " May include a path. The reference spin density needs to be outputted"// &
1459 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1460 : usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1461 18600 : default_lc_val="fragment_a_spin.cube")
1462 9300 : CALL section_add_keyword(section, keyword)
1463 9300 : CALL keyword_release(keyword)
1464 :
1465 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_SPIN_FILE", &
1466 : variants=["FRAGMENT_B_SPIN_FILE_NAME"], &
1467 : description="Name of the reference spin density cube file for fragment B."// &
1468 : " May include a path. The reference spin density needs to be outputted"// &
1469 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1470 : usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1471 18600 : default_lc_val="fragment_b_spin.cube")
1472 9300 : CALL section_add_keyword(section, keyword)
1473 9300 : CALL keyword_release(keyword)
1474 :
1475 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_A", &
1476 : description="Logical which determines if the reference spin difference density "// &
1477 : "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1478 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1479 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1480 : "FLIP_FRAGMENT_B.", &
1481 : usage="FLIP_FRAGMENT_A", &
1482 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1483 9300 : CALL section_add_keyword(section, keyword)
1484 9300 : CALL keyword_release(keyword)
1485 :
1486 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_B", &
1487 : description="Logical which determines if the reference spin difference density "// &
1488 : "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1489 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1490 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1491 : "FLIP_FRAGMENT_A.", &
1492 : usage="FLIP_FRAGMENT_B", &
1493 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1494 9300 : CALL section_add_keyword(section, keyword)
1495 9300 : CALL keyword_release(keyword)
1496 :
1497 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1498 : description="Controls the printing of basic info about the method.", &
1499 9300 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1500 :
1501 : CALL section_create(subsection, __LOCATION__, name="WEIGHT_FUNCTION", &
1502 : description="Controls the printing of cube files with "// &
1503 : "the CDFT weight function(s). Intended for single-point testing. "// &
1504 : "In multistep simulations, generated cube files are overwritten each step.", &
1505 9300 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1506 :
1507 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1508 : description="The stride (X,Y,Z) used to write the cube file "// &
1509 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1510 : " 1 number valid for all components.", &
1511 9300 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1512 9300 : CALL section_add_keyword(subsection, keyword)
1513 9300 : CALL keyword_release(keyword)
1514 :
1515 9300 : CALL section_add_subsection(print_key, subsection)
1516 9300 : CALL section_release(subsection)
1517 :
1518 9300 : CALL section_add_subsection(section, print_key)
1519 9300 : CALL section_release(print_key)
1520 :
1521 : CALL section_create(group_section, __LOCATION__, name="ATOM_GROUP", &
1522 : description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1523 : "this section creates a new constraint.", &
1524 9300 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
1525 :
1526 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1527 : description="Specifies the list of atoms that are included in the constraint group.", &
1528 : usage="ATOMS {integer} {integer} .. {integer}", &
1529 9300 : n_var=-1, type_of_var=integer_t)
1530 9300 : CALL section_add_keyword(group_section, keyword)
1531 9300 : CALL keyword_release(keyword)
1532 :
1533 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
1534 : description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1535 : usage="COEFF 1.0 -1.0", repeats=.TRUE., &
1536 9300 : type_of_var=real_t, n_var=-1)
1537 9300 : CALL section_add_keyword(group_section, keyword)
1538 9300 : CALL keyword_release(keyword)
1539 :
1540 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE ", &
1541 : description="Determines what type of constraint to apply. ", &
1542 : usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1543 : enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1544 : enum_i_vals=[cdft_charge_constraint, cdft_magnetization_constraint, &
1545 : cdft_alpha_constraint, cdft_beta_constraint], &
1546 : enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1547 : "Magnetization density constraint (rho_alpha - rho_beta).", &
1548 : "Alpha spin density constraint.", &
1549 : "Beta spin density constraint."), &
1550 9300 : default_i_val=cdft_charge_constraint)
1551 9300 : CALL section_add_keyword(group_section, keyword)
1552 9300 : CALL keyword_release(keyword)
1553 :
1554 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_CONSTRAINT", &
1555 : description="Use a fragment based constraint. "// &
1556 : "Takes as input the electron densities of two isolated fragments in the "// &
1557 : "same geometry that they have in the full system. "// &
1558 : "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1559 : "For magnetization density constraints, additional files containing the spin difference "// &
1560 : "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1561 : "With this keyword active, the target value of the constraint is calculated from the "// &
1562 : "the superposition of the isolated fragment densities. Supports only static calculations.", &
1563 : usage="FRAGMENT_CONSTRAINT", &
1564 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1565 9300 : CALL section_add_keyword(group_section, keyword)
1566 9300 : CALL keyword_release(keyword)
1567 :
1568 9300 : CALL section_add_subsection(section, group_section)
1569 9300 : CALL section_release(group_section)
1570 :
1571 : CALL section_create(group_section, __LOCATION__, name="DUMMY_ATOMS", &
1572 : description="Define an extra group of atoms for which only atomic CDFT charges "// &
1573 : "should be computed. The section cannot contain any constraint "// &
1574 : "atoms that were included in section ATOM_GROUP.", &
1575 9300 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1576 :
1577 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1578 : description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1579 : usage="ATOMS {integer} {integer} .. {integer}", &
1580 9300 : n_var=-1, type_of_var=integer_t)
1581 9300 : CALL section_add_keyword(group_section, keyword)
1582 9300 : CALL keyword_release(keyword)
1583 :
1584 9300 : CALL section_add_subsection(section, group_section)
1585 9300 : CALL section_release(group_section)
1586 :
1587 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_PRECOND", &
1588 : description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1589 : "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1590 : "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1591 : usage="REUSE_PRECOND yes", repeats=.FALSE., n_var=1, &
1592 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1593 9300 : CALL section_add_keyword(section, keyword)
1594 9300 : CALL keyword_release(keyword)
1595 :
1596 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FREQ", &
1597 : description="See REUSE_PRECOND.", &
1598 9300 : usage="PRECOND_FREQ {int}", default_i_val=0)
1599 9300 : CALL section_add_keyword(section, keyword)
1600 9300 : CALL keyword_release(keyword)
1601 :
1602 : CALL keyword_create(keyword, __LOCATION__, name="MAX_REUSE", &
1603 : description="Determines how many times a previously built preconditioner can be reused.", &
1604 9300 : usage="MAX_REUSE {int}", default_i_val=0)
1605 9300 : CALL section_add_keyword(section, keyword)
1606 9300 : CALL keyword_release(keyword)
1607 :
1608 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_HISTORY", &
1609 : description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1610 : " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1611 : " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1612 : " MD steps have passed since the last purge."// &
1613 : " The counter is zeroed after each purge.", &
1614 : usage="PURGE_HISTORY yes", repeats=.FALSE., n_var=1, &
1615 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1616 9300 : CALL section_add_keyword(section, keyword)
1617 9300 : CALL keyword_release(keyword)
1618 :
1619 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_FREQ", &
1620 : description="See PURGE_HISTORY.", &
1621 9300 : usage="PURGE_FREQ {int} ", default_i_val=1)
1622 9300 : CALL section_add_keyword(section, keyword)
1623 9300 : CALL keyword_release(keyword)
1624 :
1625 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_OFFSET", &
1626 : description="See PURGE_HISTORY.", &
1627 9300 : usage="PURGE_OFFSET {int} ", default_i_val=1)
1628 9300 : CALL section_add_keyword(section, keyword)
1629 9300 : CALL keyword_release(keyword)
1630 :
1631 : CALL keyword_create(keyword, __LOCATION__, name="COUNTER", &
1632 : description="A counter to track the total number of energy evaluations. Needed by"// &
1633 : " some optimizers to print information. Useful mainly for restarts.", &
1634 9300 : usage="COUNTER {int} ", default_i_val=0)
1635 9300 : CALL section_add_keyword(section, keyword)
1636 9300 : CALL keyword_release(keyword)
1637 :
1638 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1639 : description="Precompute gradients due to constraint during"// &
1640 : " initial formation of constraint and store them in memory. Does"// &
1641 : " nothing if forces are not calculated.", &
1642 : usage="IN_MEMORY", &
1643 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1644 9300 : CALL section_add_keyword(section, keyword)
1645 9300 : CALL keyword_release(keyword)
1646 :
1647 9300 : END SUBROUTINE create_cdft_control_section
1648 :
1649 : ! **************************************************************************************************
1650 : !> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1651 : !> \param section the section to create
1652 : ! **************************************************************************************************
1653 9300 : SUBROUTINE create_hirshfeld_constraint_section(section)
1654 : TYPE(section_type), POINTER :: section
1655 :
1656 : TYPE(keyword_type), POINTER :: keyword
1657 :
1658 9300 : NULLIFY (keyword)
1659 :
1660 9300 : CPASSERT(.NOT. ASSOCIATED(section))
1661 : CALL section_create(section, __LOCATION__, name="HIRSHFELD_CONSTRAINT", &
1662 : description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1663 9300 : n_keywords=11, n_subsections=0, repeats=.FALSE.)
1664 :
1665 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1666 : description="Type of shape function used for Hirshfeld partitioning.", &
1667 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1668 : default_i_val=shape_function_gaussian, &
1669 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1670 : enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1671 : "Atomic density expanded in terms of multiple Gaussians."), &
1672 9300 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1673 9300 : CALL section_add_keyword(section, keyword)
1674 9300 : CALL keyword_release(keyword)
1675 :
1676 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_SHAPE", &
1677 : description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1678 : usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1679 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1680 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1681 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1682 : " 1.0_dp radius for elements with a radius larger than this value.", &
1683 : "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1684 : "Use van der Waals radii to construct Gaussians.", &
1685 : "Use covalent radii to construct Gaussians.", &
1686 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1687 9300 : default_i_val=radius_default)
1688 9300 : CALL section_add_keyword(section, keyword)
1689 9300 : CALL keyword_release(keyword)
1690 :
1691 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_RADIUS", &
1692 : description="Radius parameter controlling the creation of Gaussians.", &
1693 : usage="GAUSSIAN_RADIUS <REAL>", &
1694 : unit_str="angstrom", &
1695 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1696 9300 : type_of_var=real_t, n_var=1)
1697 9300 : CALL section_add_keyword(section, keyword)
1698 9300 : CALL keyword_release(keyword)
1699 :
1700 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1701 : description="Defines custom radii to setup the spherical Gaussians. "// &
1702 : "Give one value per element in the same order as they "// &
1703 : "appear in the input coordinates.", &
1704 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1705 : unit_str="angstrom", &
1706 9300 : type_of_var=real_t, n_var=-1)
1707 9300 : CALL section_add_keyword(section, keyword)
1708 9300 : CALL keyword_release(keyword)
1709 :
1710 : CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", &
1711 : description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1712 : "Gaussian than without unit conversion.", &
1713 : usage="USE_BOHR .TRUE.", &
1714 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1715 9300 : CALL section_add_keyword(section, keyword)
1716 9300 : CALL keyword_release(keyword)
1717 :
1718 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DENSITY", &
1719 : description="Logical to control printing of Hirshfeld densities to .cube file.", &
1720 : usage="PRINT_DENSITY TRUE", &
1721 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1722 9300 : CALL section_add_keyword(section, keyword)
1723 9300 : CALL keyword_release(keyword)
1724 :
1725 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_MEMORY", &
1726 : description="Number of atomic gradients to store in memory.", &
1727 : usage="ATOMS_MEMORY", &
1728 : n_var=1, type_of_var=integer_t, &
1729 9300 : default_i_val=80)
1730 9300 : CALL section_add_keyword(section, keyword)
1731 9300 : CALL keyword_release(keyword)
1732 :
1733 : CALL keyword_create(keyword, __LOCATION__, name="USE_ATOMIC_CUTOFF", &
1734 : description="Logical to control use of ATOMIC_CUTOFF.", &
1735 : usage="USE_ATOMIC_CUTOFF TRUE", &
1736 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1737 9300 : CALL section_add_keyword(section, keyword)
1738 9300 : CALL keyword_release(keyword)
1739 :
1740 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CUTOFF", &
1741 : description="Numerical cutoff for calculation of weight function.", &
1742 9300 : usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1743 9300 : CALL section_add_keyword(section, keyword)
1744 9300 : CALL keyword_release(keyword)
1745 :
1746 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CUTOFF", &
1747 : description="Numerical cutoff for calculation of Hirshfeld densities.", &
1748 9300 : usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1749 9300 : CALL section_add_keyword(section, keyword)
1750 9300 : CALL keyword_release(keyword)
1751 :
1752 9300 : END SUBROUTINE create_hirshfeld_constraint_section
1753 :
1754 : ! **************************************************************************************************
1755 : !> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1756 : !> \param section the section to create
1757 : ! **************************************************************************************************
1758 9300 : SUBROUTINE create_becke_constraint_section(section)
1759 : TYPE(section_type), POINTER :: section
1760 :
1761 : TYPE(keyword_type), POINTER :: keyword
1762 :
1763 9300 : NULLIFY (keyword)
1764 9300 : CPASSERT(.NOT. ASSOCIATED(section))
1765 : CALL section_create(section, __LOCATION__, name="BECKE_CONSTRAINT", &
1766 : description="Define settings influencing the construction of the Becke weight function.", &
1767 18600 : n_keywords=13, repeats=.FALSE., citations=[Becke1988b])
1768 :
1769 : CALL keyword_create(keyword, __LOCATION__, name="ADJUST_SIZE", &
1770 : description="Adjust Becke cell boundaries with atomic"// &
1771 : " radii to generate a heteronuclear cutoff profile. These"// &
1772 : " radii are defined with the keyword ATOMIC_RADII.", &
1773 : usage="ADJUST_SIZE", &
1774 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1775 9300 : CALL section_add_keyword(section, keyword)
1776 9300 : CALL keyword_release(keyword)
1777 :
1778 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1779 : description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1780 : " Give one value per element in the same order as they"// &
1781 : " appear in the input coordinates.", &
1782 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1783 : unit_str="angstrom", &
1784 9300 : type_of_var=real_t, n_var=-1)
1785 9300 : CALL section_add_keyword(section, keyword)
1786 9300 : CALL keyword_release(keyword)
1787 :
1788 : CALL keyword_create(keyword, __LOCATION__, name="SHOULD_SKIP", &
1789 : description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1790 : "move directly to next grid point, thus saving computational resources.", &
1791 : usage="SHOULD_SKIP", &
1792 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1793 9300 : CALL section_add_keyword(section, keyword)
1794 9300 : CALL keyword_release(keyword)
1795 :
1796 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_CONFINE", &
1797 : description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1798 : "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1799 : usage="CAVITY_CONFINE", &
1800 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1801 9300 : CALL section_add_keyword(section, keyword)
1802 9300 : CALL keyword_release(keyword)
1803 :
1804 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_SHAPE", &
1805 : description="Specifies the type of Gaussian cavity used.", &
1806 : usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1807 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1808 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1809 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1810 : " 1.0_dp radius for elements with a radius larger than this value.", &
1811 : "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1812 : "Use van der Waals radii to construct Gaussians.", &
1813 : "Use covalent radii to construct Gaussians.", &
1814 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1815 9300 : default_i_val=radius_default)
1816 9300 : CALL section_add_keyword(section, keyword)
1817 9300 : CALL keyword_release(keyword)
1818 :
1819 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_USE_BOHR", &
1820 : description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1821 : " confinement cavity than without unit conversion.", &
1822 : usage="CAVITY_USE_BOHR TRUE", &
1823 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1824 9300 : CALL section_add_keyword(section, keyword)
1825 9300 : CALL keyword_release(keyword)
1826 :
1827 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_PRINT", &
1828 : description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1829 : " are hardcoded.", &
1830 : usage="CAVITY_PRINT", &
1831 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1832 9300 : CALL section_add_keyword(section, keyword)
1833 9300 : CALL keyword_release(keyword)
1834 :
1835 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_RADIUS", &
1836 : description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1837 : usage="CAVITY_RADIUS <REAL>", &
1838 : unit_str="angstrom", &
1839 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1840 9300 : type_of_var=real_t, n_var=1)
1841 9300 : CALL section_add_keyword(section, keyword)
1842 9300 : CALL keyword_release(keyword)
1843 :
1844 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CAVITY", &
1845 : description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1846 : " density falls below the threshold are ignored.", &
1847 9300 : usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1848 9300 : CALL section_add_keyword(section, keyword)
1849 9300 : CALL keyword_release(keyword)
1850 :
1851 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_TYPE", &
1852 : description="Specifies the type of cutoff used when building the Becke weight function.", &
1853 : usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1854 : enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1855 : enum_i_vals=[becke_cutoff_global, becke_cutoff_element], &
1856 : enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1857 : "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1858 9300 : default_i_val=becke_cutoff_global)
1859 9300 : CALL section_add_keyword(section, keyword)
1860 9300 : CALL keyword_release(keyword)
1861 :
1862 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_CUTOFF", &
1863 : description="Parameter used to select which atoms contribute to the"// &
1864 : " weight function at each real space grid point.", &
1865 : usage="GLOBAL_CUTOFF <REAL>", &
1866 : unit_str="angstrom", &
1867 : default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1868 9300 : type_of_var=real_t, n_var=1)
1869 9300 : CALL section_add_keyword(section, keyword)
1870 9300 : CALL keyword_release(keyword)
1871 :
1872 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT_CUTOFF", &
1873 : description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1874 : " weight function at each real space grid point. Give one value per element in the same"// &
1875 : " order as they appear in the coordinates.", &
1876 : usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.FALSE., &
1877 : unit_str="angstrom", &
1878 9300 : type_of_var=real_t, n_var=-1)
1879 9300 : CALL section_add_keyword(section, keyword)
1880 9300 : CALL keyword_release(keyword)
1881 :
1882 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1883 : description="Precompute gradients due to Becke constraint during"// &
1884 : " initial formation of constraint and store them in memory. Useful"// &
1885 : " in combination with confinement, memory intensive otherwise. Does"// &
1886 : " nothing if forces are not calculated.", &
1887 : usage="IN_MEMORY", &
1888 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1889 9300 : CALL section_add_keyword(section, keyword)
1890 9300 : CALL keyword_release(keyword)
1891 :
1892 9300 : END SUBROUTINE create_becke_constraint_section
1893 :
1894 : ! **************************************************************************************************
1895 : !> \brief creates the input section for parameters related to CDFT specific optimizers
1896 : !> \param section the section to be created
1897 : !> \par History
1898 : !> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1899 : !> \author Nico Holmberg
1900 : ! **************************************************************************************************
1901 31120 : SUBROUTINE create_cdft_opt_section(section)
1902 : TYPE(section_type), POINTER :: section
1903 :
1904 : TYPE(keyword_type), POINTER :: keyword
1905 :
1906 31120 : CPASSERT(.NOT. ASSOCIATED(section))
1907 : CALL section_create(section, __LOCATION__, name="CDFT_OPT", &
1908 : description="Parameters controlling optimization methods that are compatible "// &
1909 : "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1910 : "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1911 : "section.", &
1912 31120 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
1913 :
1914 31120 : NULLIFY (keyword)
1915 :
1916 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_TYPE", &
1917 : description="Specifies the Broyden optimizer variant to use.", &
1918 : usage="BROYDEN_TYPE BT1", &
1919 : default_i_val=broyden_type_1, &
1920 : enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1921 : "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1922 : enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1923 : " is built from MD history if available. Otherwise switches to SD for one"// &
1924 : " SCF iteration until a Jacobian can be built from the SCF history.", &
1925 : "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1926 : "Requires a CDFT SCF procedure to be active.", &
1927 : "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1928 : "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1929 : "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1930 : "(see optimizer NEWTON_LS).", &
1931 : "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1932 : "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1933 : "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1934 : enum_i_vals=[broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1935 : broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1936 31120 : broyden_type_2_ls, broyden_type_2_explicit_ls])
1937 31120 : CALL section_add_keyword(section, keyword)
1938 31120 : CALL keyword_release(keyword)
1939 :
1940 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_TYPE", &
1941 : description="Finite difference method used to calculate the inverse Jacobian "// &
1942 : "needed by some optimizers. Compatible only with CDFT constraints.", &
1943 : usage="JACOBIAN_TYPE FD1", &
1944 : default_i_val=jacobian_fd1, &
1945 : enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1946 : enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1947 : "First order backward difference (one extra energy evaluation per constraint).", &
1948 : "Second order forward difference (two extra energy evaluations per constraint).", &
1949 : "Second order backward difference (two extra energy evaluations per constraint).", &
1950 : "First order central difference (two extra energy evaluations per constraint)."), &
1951 : enum_i_vals=[jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1952 31120 : jacobian_fd2_backward, jacobian_fd1_central])
1953 31120 : CALL section_add_keyword(section, keyword)
1954 31120 : CALL keyword_release(keyword)
1955 :
1956 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_STEP", &
1957 : description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1958 : "Expects one value for all constraints, or one value per constraint.", &
1959 31120 : usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0E-3_dp)
1960 31120 : CALL section_add_keyword(section, keyword)
1961 31120 : CALL keyword_release(keyword)
1962 :
1963 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_FREQ", &
1964 : description="Defines parameters that control how often the explicit Jacobian is built,"// &
1965 : " which is needed by some optimizers. Expects two values. The first value"// &
1966 : " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
1967 : " whereas the latter how many MD steps. The values can be zero (meaning never"// &
1968 : " rebuild) or positive. Both values cannot be zero.", &
1969 : usage="JACOBIAN_FREQ 1 1", n_var=2, &
1970 31120 : default_i_vals=[1, 1], type_of_var=integer_t)
1971 31120 : CALL section_add_keyword(section, keyword)
1972 31120 : CALL keyword_release(keyword)
1973 :
1974 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_RESTART", &
1975 : description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
1976 : usage="JACOBIAN_RESTART TRUE", &
1977 31120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1978 31120 : CALL section_add_keyword(section, keyword)
1979 31120 : CALL keyword_release(keyword)
1980 :
1981 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_VECTOR", &
1982 : description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
1983 : "Expects n^2 values where n is the total number of constraints. "// &
1984 : "The matrix should be given in row major order.", &
1985 31120 : usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
1986 31120 : CALL section_add_keyword(section, keyword)
1987 31120 : CALL keyword_release(keyword)
1988 :
1989 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LS", &
1990 : description="The maximum number of backtracking line search steps to perform.", &
1991 31120 : usage="MAX_LS 5", default_i_val=5)
1992 31120 : CALL section_add_keyword(section, keyword)
1993 31120 : CALL keyword_release(keyword)
1994 :
1995 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_LS", &
1996 : description="Control parameter for backtracking line search. The step size is reduced by "// &
1997 : "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
1998 31120 : usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
1999 31120 : CALL section_add_keyword(section, keyword)
2000 31120 : CALL keyword_release(keyword)
2001 :
2002 : CALL keyword_create(keyword, __LOCATION__, name="CONTINUE_LS", &
2003 : description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2004 : "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2005 : "line search procedure on the first step that the gradient decreases.", &
2006 : usage="CONTINUE_LS TRUE", &
2007 31120 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2008 31120 : CALL section_add_keyword(section, keyword)
2009 31120 : CALL keyword_release(keyword)
2010 :
2011 31120 : END SUBROUTINE create_cdft_opt_section
2012 :
2013 : END MODULE input_cp2k_scf
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