Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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_gold, ls_none, mopac_guess, &
39 : no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, ot_lwdn_irac, &
40 : ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, ot_precond_full_all, &
41 : ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
42 : ot_precond_none, ot_precond_s_inverse, ot_precond_solver_default, &
43 : ot_precond_solver_direct, ot_precond_solver_inv_chol, ot_precond_solver_update, &
44 : outer_scf_basis_center_opt, outer_scf_becke_constraint, outer_scf_cdft_constraint, &
45 : outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, outer_scf_none, &
46 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, outer_scf_optimizer_diis, &
47 : outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, &
48 : outer_scf_optimizer_sd, outer_scf_optimizer_secant, outer_scf_s2_constraint, &
49 : radius_covalent, radius_default, radius_single, radius_user, radius_vdw, random_guess, &
50 : restart_guess, shape_function_density, shape_function_gaussian, smear_energy_window, &
51 : 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 21541 : 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 21541 : NULLIFY (print_key)
91 :
92 21541 : CPASSERT(.NOT. ASSOCIATED(section))
93 : CALL section_create(section, __LOCATION__, name="scf", &
94 : description="Parameters needed to perform an SCF run.", &
95 21541 : n_keywords=18, n_subsections=7, repeats=.FALSE.)
96 :
97 21541 : NULLIFY (subsection)
98 :
99 21541 : CALL create_ot_section(subsection)
100 21541 : CALL section_add_subsection(section, subsection)
101 21541 : CALL section_release(subsection)
102 :
103 21541 : CALL create_diagonalization_section(subsection)
104 21541 : CALL section_add_subsection(section, subsection)
105 21541 : CALL section_release(subsection)
106 :
107 21541 : CALL create_outer_scf_section(subsection)
108 21541 : CALL section_add_subsection(section, subsection)
109 21541 : CALL section_release(subsection)
110 :
111 21541 : CALL create_smear_section(subsection)
112 21541 : CALL section_add_subsection(section, subsection)
113 21541 : CALL section_release(subsection)
114 :
115 21541 : CALL create_mixing_section(subsection)
116 21541 : CALL section_add_subsection(section, subsection)
117 21541 : CALL section_release(subsection)
118 :
119 21541 : CALL create_mom_section(subsection)
120 21541 : CALL section_add_subsection(section, subsection)
121 21541 : CALL section_release(subsection)
122 :
123 21541 : 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 43082 : usage="MAX_ITER_LUMO 100", default_i_val=299)
130 21541 : CALL section_add_keyword(section, keyword)
131 21541 : 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 43082 : usage="EPS_LUMO 1.0E-6", default_r_val=1.0E-5_dp)
137 21541 : CALL section_add_keyword(section, keyword)
138 21541 : 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 21541 : usage="MAX_SCF 200", default_i_val=50)
143 21541 : CALL section_add_keyword(section, keyword)
144 21541 : 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 43082 : usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
149 21541 : CALL section_add_keyword(section, keyword)
150 21541 : 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 43082 : usage="MAX_DIIS 3", default_i_val=4)
156 21541 : CALL section_add_keyword(section, keyword)
157 21541 : 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 43082 : default_r_val=0.0_dp)
165 21541 : CALL section_add_keyword(section, keyword)
166 21541 : CALL keyword_release(keyword)
167 :
168 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
169 : description="Target accuracy for the SCF convergence.", &
170 21541 : usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
171 21541 : CALL section_add_keyword(section, keyword)
172 21541 : 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 43082 : usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
177 21541 : CALL section_add_keyword(section, keyword)
178 21541 : 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 21541 : enum_i_vals=(/cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr/))
190 21541 : CALL section_add_keyword(section, keyword)
191 21541 : 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 21541 : usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
196 21541 : CALL section_add_keyword(section, keyword)
197 21541 : 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", &
201 21541 : usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
202 21541 : CALL section_add_keyword(section, keyword)
203 21541 : CALL keyword_release(keyword)
204 :
205 : CALL keyword_create( &
206 : keyword, __LOCATION__, name="SCF_GUESS", &
207 : description="Change the initial guess for the wavefunction.", &
208 : usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
209 : enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
210 : "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
211 : enum_desc=s2a("Generate an atomic density using the atomic code", &
212 : "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
213 : "Use random wavefunction coefficients.", &
214 : "Diagonalize the core hamiltonian for an initial guess.", &
215 : "Extrapolated from previous RESTART files.", &
216 : "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
217 : "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
218 : "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
219 : "Skip initial guess (only for non-self consistent methods)."), &
220 : enum_i_vals=(/atomic_guess, restart_guess, random_guess, core_guess, &
221 21541 : history_guess, mopac_guess, eht_guess, sparse_guess, no_guess/))
222 21541 : CALL section_add_keyword(section, keyword)
223 21541 : CALL keyword_release(keyword)
224 :
225 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCK", &
226 : description="sets the number of rows in a scalapack block", &
227 21541 : usage="NROW_BLOCK 31", default_i_val=32)
228 21541 : CALL section_add_keyword(section, keyword)
229 21541 : CALL keyword_release(keyword)
230 :
231 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", &
232 : description="Sets the number of columns in a scalapack block", &
233 21541 : usage="NCOL_BLOCK 31", default_i_val=32)
234 21541 : CALL section_add_keyword(section, keyword)
235 21541 : CALL keyword_release(keyword)
236 :
237 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
238 : description="Number of additional MOS added for each spin. Use -1 to add all available. "// &
239 : "alpha/beta spin can be specified independently (if spin-polarized calculation requested).", &
240 21541 : usage="ADDED_MOS", default_i_val=0, n_var=-1)
241 21541 : CALL section_add_keyword(section, keyword)
242 21541 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, &
245 : name="ROKS_SCHEME", &
246 : description="Selects the ROKS scheme when ROKS is applied.", &
247 : usage="ROKS_SCHEME HIGH-SPIN", &
248 : repeats=.FALSE., &
249 : n_var=1, &
250 : enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
251 : enum_i_vals=(/general_roks, high_spin_roks/), &
252 21541 : default_i_val=high_spin_roks)
253 21541 : CALL section_add_keyword(section, keyword)
254 21541 : CALL keyword_release(keyword)
255 :
256 : CALL keyword_create(keyword, __LOCATION__, &
257 : name="ROKS_F", &
258 : variants=(/"F_ROKS"/), &
259 : description="Allows to define the parameter f for the "// &
260 : "general ROKS scheme.", &
261 : usage="ROKS_PARAMETER 1/2", &
262 : repeats=.FALSE., &
263 : n_var=1, &
264 : type_of_var=real_t, &
265 43082 : default_r_val=0.5_dp)
266 21541 : CALL section_add_keyword(section, keyword)
267 21541 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, &
270 : name="ROKS_PARAMETERS", &
271 : variants=(/"ROKS_PARAMETER"/), &
272 : description="Allows to define all parameters for the high-spin "// &
273 : "ROKS scheme explicitly. "// &
274 : "The full set of 6 parameters has to be specified "// &
275 : "in the order acc, bcc, aoo, boo, avv, bvv", &
276 : usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
277 : repeats=.FALSE., &
278 : n_var=6, &
279 : type_of_var=real_t, &
280 43082 : default_r_vals=(/-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp/))
281 21541 : CALL section_add_keyword(section, keyword)
282 21541 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
285 : description="If true, only a warning is issued if an SCF "// &
286 : "iteration has not converged. By default, a run is aborted "// &
287 : "if the required convergence criteria have not been achieved.", &
288 : usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
289 : default_l_val=.FALSE., &
290 21541 : lone_keyword_l_val=.TRUE.)
291 21541 : CALL section_add_keyword(section, keyword)
292 21541 : CALL keyword_release(keyword)
293 :
294 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_SCF_CALCULATION", &
295 : description="Request a SCF type solution even for nonSCF methods. ", &
296 : usage="FORCE_SCF_CALCULATION logical_value", &
297 : default_l_val=.FALSE., &
298 21541 : lone_keyword_l_val=.TRUE.)
299 21541 : CALL section_add_keyword(section, keyword)
300 21541 : CALL keyword_release(keyword)
301 :
302 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
303 21541 : description="Printing of information during the SCF.", repeats=.FALSE.)
304 :
305 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
306 : description="Controls the dumping of the MO restart file during SCF. "// &
307 : "By default keeps a short history of three restarts. "// &
308 : "See also RESTART_HISTORY", &
309 : print_level=low_print_level, common_iter_levels=3, &
310 : each_iter_names=s2a("QS_SCF"), each_iter_values=(/20/), &
311 21541 : add_last=add_last_numeric, filename="RESTART")
312 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
313 : description="Specifies the maximum number of backup copies.", &
314 : usage="BACKUP_COPIES {int}", &
315 21541 : default_i_val=1)
316 21541 : CALL section_add_keyword(print_key, keyword)
317 21541 : CALL keyword_release(keyword)
318 21541 : CALL section_add_subsection(subsection, print_key)
319 21541 : CALL section_release(print_key)
320 :
321 : CALL cp_print_key_section_create( &
322 : print_key, __LOCATION__, "RESTART_HISTORY", &
323 : description="Dumps unique MO restart files during the run keeping all of them.", &
324 : print_level=low_print_level, common_iter_levels=0, &
325 : each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
326 : each_iter_values=(/500, 500, 500, 500, 500, 500, 500/), &
327 21541 : filename="RESTART")
328 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
329 : description="Specifies the maximum number of backup copies.", &
330 : usage="BACKUP_COPIES {int}", &
331 21541 : default_i_val=1)
332 21541 : CALL section_add_keyword(print_key, keyword)
333 21541 : CALL keyword_release(keyword)
334 21541 : CALL section_add_subsection(subsection, print_key)
335 21541 : CALL section_release(print_key)
336 :
337 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
338 : description="Controls the printing of basic iteration information during the SCF.", &
339 21541 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
340 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
341 : description="If the printkey is activated switches the printing of timings"// &
342 : " to cumulative (over the SCF).", &
343 21541 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
344 21541 : CALL section_add_keyword(print_key, keyword)
345 21541 : CALL keyword_release(keyword)
346 21541 : CALL section_add_subsection(subsection, print_key)
347 21541 : CALL section_release(print_key)
348 :
349 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
350 : description="Controls the printing of basic information during the SCF.", &
351 21541 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
352 21541 : CALL section_add_subsection(subsection, print_key)
353 21541 : CALL section_release(print_key)
354 :
355 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_ORTHONORMALITY", &
356 : description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
357 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
358 21541 : CALL section_add_subsection(subsection, print_key)
359 21541 : CALL section_release(print_key)
360 :
361 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MAGNITUDE", &
362 : description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
363 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
364 21541 : CALL section_add_subsection(subsection, print_key)
365 21541 : CALL section_release(print_key)
366 :
367 : CALL cp_print_key_section_create(print_key, __LOCATION__, "detailed_energy", &
368 : description="Controls the printing of detailed energy information.", &
369 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
370 21541 : CALL section_add_subsection(subsection, print_key)
371 21541 : CALL section_release(print_key)
372 :
373 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
374 : description="Controls the printing of DIIS information.", &
375 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
376 21541 : CALL section_add_subsection(subsection, print_key)
377 21541 : CALL section_release(print_key)
378 :
379 : CALL cp_print_key_section_create(print_key, __LOCATION__, "total_densities", &
380 : description="Controls the printing of total densities.", &
381 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
382 21541 : CALL section_add_subsection(subsection, print_key)
383 21541 : CALL section_release(print_key)
384 :
385 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Lanczos", &
386 : description="Controls the printing of information on Lanczos refinement iterations.", &
387 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
388 21541 : CALL section_add_subsection(subsection, print_key)
389 21541 : CALL section_release(print_key)
390 :
391 : CALL cp_print_key_section_create( &
392 : print_key, __LOCATION__, "DIAG_SUB_SCF", &
393 : description="Controls the printing of information on subspace diagonalization internal loop. ", &
394 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
395 21541 : CALL section_add_subsection(subsection, print_key)
396 21541 : CALL section_release(print_key)
397 :
398 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Davidson", &
399 : description="Controls the printing of information on Davidson iterations.", &
400 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
401 21541 : CALL section_add_subsection(subsection, print_key)
402 21541 : CALL section_release(print_key)
403 :
404 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FILTER_MATRIX", &
405 : description="Controls the printing of information on Filter Matrix method.", &
406 21541 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
407 21541 : CALL section_add_subsection(subsection, print_key)
408 21541 : CALL section_release(print_key)
409 :
410 : CALL keyword_create(keyword, __LOCATION__, name="DM_RESTART_WRITE", &
411 : description="Write the density matrix into a binary file at the end of the SCF.", &
412 21541 : usage="DM_RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
413 21541 : CALL section_add_keyword(subsection, keyword)
414 21541 : CALL keyword_release(keyword)
415 :
416 21541 : CALL section_add_subsection(section, subsection)
417 21541 : CALL section_release(subsection)
418 :
419 21541 : END SUBROUTINE create_scf_section
420 :
421 : ! **************************************************************************************************
422 : !> \brief creates the structure of the section with SCF parameters
423 : !> controlling an other loop
424 : !> \param section will contain the SCF section
425 : !> \author Joost VandeVondele [2006.03]
426 : ! **************************************************************************************************
427 30731 : SUBROUTINE create_outer_scf_section(section)
428 : TYPE(section_type), POINTER :: section
429 :
430 : TYPE(keyword_type), POINTER :: keyword
431 : TYPE(section_type), POINTER :: subsection
432 :
433 30731 : CPASSERT(.NOT. ASSOCIATED(section))
434 : CALL section_create(section, __LOCATION__, name="OUTER_SCF", &
435 : description="parameters controlling the outer SCF loop", &
436 30731 : n_keywords=13, n_subsections=1, repeats=.FALSE.)
437 :
438 30731 : NULLIFY (keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
441 : description="controls the activation of the outer SCF loop", &
442 30731 : usage="&OUTER_SCF ON", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
443 30731 : CALL section_add_keyword(section, keyword)
444 30731 : CALL keyword_release(keyword)
445 :
446 : ! add CDFT_OPT section
447 30731 : NULLIFY (subsection)
448 30731 : CALL create_cdft_opt_section(subsection)
449 30731 : CALL section_add_subsection(section, subsection)
450 30731 : CALL section_release(subsection)
451 :
452 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
453 : description="Specifies which kind of outer SCF should be employed", &
454 : usage="TYPE DDAPC_CONSTRAINT ", &
455 : default_i_val=outer_scf_none, &
456 : enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
457 : "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
458 : enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
459 : "Enforce a constraint on the S2, requires the corresponding section", &
460 : "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
461 : "are defined", &
462 : "Enforce a constraint on a generic CDFT weight population. "// &
463 : "Requires the corresponding section QS&CDFT"// &
464 : " which determines the type of weight used.", &
465 : "Do nothing in the outer loop, useful for resetting the inner loop,"), &
466 : enum_i_vals=(/outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
467 30731 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none/))
468 30731 : CALL section_add_keyword(section, keyword)
469 30731 : CALL keyword_release(keyword)
470 :
471 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
472 : description="Method used to bring the outer loop to a stationary point", &
473 : usage="OPTIMIZER SD", &
474 : default_i_val=outer_scf_optimizer_none, &
475 : enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
476 : enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
477 : "Uses a Direct Inversion in the Iterative Subspace method", &
478 : "Do nothing, useful only with the none type", &
479 : "Bisection of the gradient, useful for difficult one dimensional cases", &
480 : "Broyden's method. Variant defined in BROYDEN_TYPE.", &
481 : "Newton's method. Only compatible with CDFT constraints.", &
482 : "Secant method. Only for one dimensional cases. See Broyden for "// &
483 : "multidimensional cases.", &
484 : "Newton's method with backtracking line search to find the optimal step size. "// &
485 : "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
486 : "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
487 : "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
488 : "each iteration performs a full SCF calculation."), &
489 : enum_i_vals=(/outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
490 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
491 : outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
492 30731 : outer_scf_optimizer_newton_ls/))
493 30731 : CALL section_add_keyword(section, keyword)
494 30731 : CALL keyword_release(keyword)
495 :
496 : CALL keyword_create(keyword, __LOCATION__, name="BISECT_TRUST_COUNT", &
497 : description="Maximum number of times the same point will be used in bisection,"// &
498 : " a small number guards against the effect of wrongly converged states.", &
499 30731 : usage="BISECT_TRUST_COUNT 5", default_i_val=10)
500 30731 : CALL section_add_keyword(section, keyword)
501 30731 : CALL keyword_release(keyword)
502 :
503 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
504 : description="The target gradient of the outer SCF variables. "// &
505 : "Notice that the EPS_SCF of the inner loop also determines "// &
506 : "the value that can be reached in the outer loop, "// &
507 : "typically EPS_SCF of the outer loop must be smaller "// &
508 : "than or equal to EPS_SCF of the inner loop.", &
509 30731 : usage="EPS_SCF 1.0E-6 ", default_r_val=1.0E-5_dp)
510 30731 : CALL section_add_keyword(section, keyword)
511 30731 : CALL keyword_release(keyword)
512 :
513 : CALL keyword_create(keyword, __LOCATION__, name="DIIS_BUFFER_LENGTH", &
514 : description="Maximum number of DIIS vectors used ", &
515 30731 : usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
516 30731 : CALL section_add_keyword(section, keyword)
517 30731 : CALL keyword_release(keyword)
518 :
519 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
520 : description="Number of past states used in the extrapolation of the variables during e.g. MD", &
521 30731 : usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
522 30731 : CALL section_add_keyword(section, keyword)
523 30731 : CALL keyword_release(keyword)
524 :
525 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
526 : description="The maximum number of outer loops ", &
527 30731 : usage="MAX_SCF 20", default_i_val=50)
528 30731 : CALL section_add_keyword(section, keyword)
529 30731 : CALL keyword_release(keyword)
530 :
531 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
532 : description="The initial step_size used in the optimizer (currently steepest descent). "// &
533 : "Note that in cases where a sadle point is sought for (constrained DFT),"// &
534 : " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
535 : "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
536 : "optimizer.", &
537 30731 : usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
538 30731 : CALL section_add_keyword(section, keyword)
539 30731 : CALL keyword_release(keyword)
540 :
541 30731 : END SUBROUTINE create_outer_scf_section
542 :
543 : ! **************************************************************************************************
544 : !> \brief makes the orbital transformation section
545 : !> \param section ...
546 : !> \par History
547 : !> 11.2004 created [Joost VandeVondele]
548 : ! **************************************************************************************************
549 43082 : SUBROUTINE create_ot_section(section)
550 : TYPE(section_type), POINTER :: section
551 :
552 : TYPE(keyword_type), POINTER :: keyword
553 :
554 43082 : CPASSERT(.NOT. ASSOCIATED(section))
555 : CALL section_create(section, __LOCATION__, name="OT", &
556 : description="Sets the various options for the orbital transformation (OT) method. "// &
557 : "Default settings already provide an efficient, yet robust method. "// &
558 : "Most systems benefit from using the FULL_ALL preconditioner "// &
559 : "combined with a small value (0.001) of ENERGY_GAP. "// &
560 : "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
561 : "**Advantages:** "// &
562 : "It's fast, because no expensive diagonalisation is performed. "// &
563 : "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
564 : "**Disadvantages:** "// &
565 : "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
566 : "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
567 : n_keywords=27, n_subsections=0, repeats=.FALSE., &
568 129246 : citations=(/VandeVondele2003, Weber2008/))
569 :
570 43082 : NULLIFY (keyword)
571 :
572 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
573 : description="controls the activation of the ot method", &
574 : usage="&OT T", &
575 : default_l_val=.FALSE., &
576 43082 : lone_keyword_l_val=.TRUE.)
577 43082 : CALL section_add_keyword(section, keyword)
578 43082 : CALL keyword_release(keyword)
579 :
580 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
581 : description="Algorithm to be used for OT", &
582 : usage="ALGORITHM STRICT", &
583 : default_i_val=ot_algo_taylor_or_diag, &
584 : enum_c_vals=s2a("STRICT", "IRAC"), &
585 : enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
586 : "Orbital Transformation based Iterative Refinement "// &
587 : "of the Approximative Congruence transformation (OT/IR)."), &
588 : enum_i_vals=(/ot_algo_taylor_or_diag, ot_algo_irac/), &
589 172328 : citations=(/VandeVondele2003, VandeVondele2005a, Weber2008/))
590 43082 : CALL section_add_keyword(section, keyword)
591 43082 : CALL keyword_release(keyword)
592 :
593 : CALL keyword_create(keyword, __LOCATION__, name="IRAC_DEGREE", &
594 : description="The refinement polynomial degree (2, 3 or 4).", &
595 : usage="IRAC_DEGREE 4", &
596 43082 : default_i_val=4)
597 43082 : CALL section_add_keyword(section, keyword)
598 43082 : CALL keyword_release(keyword)
599 :
600 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IRAC", &
601 : description="Maximum allowed refinement iteration.", &
602 : usage="MAX_IRAC 5", &
603 43082 : default_i_val=50)
604 43082 : CALL section_add_keyword(section, keyword)
605 43082 : CALL keyword_release(keyword)
606 :
607 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO_IRAC", &
608 : description="The orthogonality method.", &
609 : usage="ORTHO_IRAC POLY", &
610 : default_i_val=ot_chol_irac, &
611 : enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
612 : enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
613 43082 : enum_i_vals=(/ot_chol_irac, ot_poly_irac, ot_lwdn_irac/))
614 43082 : CALL section_add_keyword(section, keyword)
615 43082 : CALL keyword_release(keyword)
616 :
617 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_FILTER_MATRIX", &
618 : description="Sets the threshold for filtering the matrices.", &
619 : usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
620 43082 : default_r_val=0.0_dp)
621 43082 : CALL section_add_keyword(section, keyword)
622 43082 : CALL keyword_release(keyword)
623 :
624 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC", &
625 : description="Targeted accuracy during the refinement iteration.", &
626 : usage="EPS_IRAC 1.0E-5", &
627 43082 : default_r_val=1.0E-10_dp)
628 43082 : CALL section_add_keyword(section, keyword)
629 43082 : CALL keyword_release(keyword)
630 :
631 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_QUICK_EXIT", &
632 : description="Only one extra refinement iteration is "// &
633 : "done when the norm is below this value.", &
634 : usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
635 43082 : default_r_val=1.0E-5_dp)
636 43082 : CALL section_add_keyword(section, keyword)
637 43082 : CALL keyword_release(keyword)
638 :
639 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_SWITCH", &
640 : description="The algorithm switches to the polynomial "// &
641 : "refinement when the norm is below this value.", &
642 : usage="EPS_IRAC_SWITCH 1.0E-3", &
643 43082 : default_r_val=1.0E-2_dp)
644 43082 : CALL section_add_keyword(section, keyword)
645 43082 : CALL keyword_release(keyword)
646 :
647 : CALL keyword_create(keyword, __LOCATION__, name="ON_THE_FLY_LOC", &
648 : description="On the fly localization of the molecular orbitals. "// &
649 : "Can only be used with OT/IRAC.", &
650 : usage="ON_THE_FLY_LOC T", &
651 43082 : default_l_val=.FALSE.)
652 43082 : CALL section_add_keyword(section, keyword)
653 43082 : CALL keyword_release(keyword)
654 :
655 : CALL keyword_create( &
656 : keyword, __LOCATION__, name="MINIMIZER", &
657 : description="Minimizer to be used with the OT method", &
658 : usage="MINIMIZER DIIS", &
659 : default_i_val=ot_mini_cg, &
660 : enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
661 : enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
662 : " The total energy should decrease at every OT CG step if the line search is appropriate.", &
663 : "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
664 : "Broyden mixing approximating the inverse Hessian"), &
665 43082 : enum_i_vals=(/ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden/))
666 43082 : CALL section_add_keyword(section, keyword)
667 43082 : CALL keyword_release(keyword)
668 :
669 : CALL keyword_create(keyword, __LOCATION__, name="SAFE_DIIS", &
670 : variants=(/"SAFER_DIIS"/), &
671 : description="Reject DIIS steps if they point away from the"// &
672 : " minimum, do SD in that case.", &
673 86164 : usage="SAFE_DIIS ON", default_l_val=.TRUE.)
674 43082 : CALL section_add_keyword(section, keyword)
675 43082 : CALL keyword_release(keyword)
676 :
677 : CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", &
678 : variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
679 : description="Number of history vectors to be used with DIIS or BROYDEN", &
680 : usage="N_DIIS 4", &
681 43082 : default_i_val=7)
682 43082 : CALL section_add_keyword(section, keyword)
683 43082 : CALL keyword_release(keyword)
684 :
685 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_BETA", &
686 : description="Underrelaxation for the broyden mixer", &
687 : usage="BROYDEN_BETA 0.9", &
688 43082 : default_r_val=0.9_dp)
689 43082 : CALL section_add_keyword(section, keyword)
690 43082 : CALL keyword_release(keyword)
691 :
692 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_GAMMA", &
693 : description="Backtracking parameter", &
694 : usage="BROYDEN_GAMMA 0.5", &
695 43082 : default_r_val=0.5_dp)
696 43082 : CALL section_add_keyword(section, keyword)
697 43082 : CALL keyword_release(keyword)
698 :
699 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA", &
700 : description="Curvature of energy functional.", &
701 : usage="BROYDEN_SIGMA 0.25", &
702 43082 : default_r_val=0.25_dp)
703 43082 : CALL section_add_keyword(section, keyword)
704 43082 : CALL keyword_release(keyword)
705 :
706 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ETA", &
707 : description="Dampening of estimated energy curvature.", &
708 : usage="BROYDEN_ETA 0.7", &
709 43082 : default_r_val=0.7_dp)
710 43082 : CALL section_add_keyword(section, keyword)
711 43082 : CALL keyword_release(keyword)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_OMEGA", &
714 : description="Growth limit of curvature.", &
715 : usage="BROYDEN_OMEGA 1.1", &
716 43082 : default_r_val=1.1_dp)
717 43082 : CALL section_add_keyword(section, keyword)
718 43082 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_DECREASE", &
721 : description="Reduction of curvature on bad approximation.", &
722 : usage="BROYDEN_SIGMA_DECREASE 0.7", &
723 43082 : default_r_val=0.7_dp)
724 43082 : CALL section_add_keyword(section, keyword)
725 43082 : CALL keyword_release(keyword)
726 :
727 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_MIN", &
728 : description="Minimum adaptive curvature.", &
729 : usage="BROYDEN_SIGMA_MIN 0.05", &
730 43082 : default_r_val=0.05_dp)
731 43082 : CALL section_add_keyword(section, keyword)
732 43082 : CALL keyword_release(keyword)
733 :
734 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_FORGET_HISTORY", &
735 : description="Forget history on bad approximation", &
736 : usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.FALSE., &
737 43082 : lone_keyword_l_val=.TRUE.)
738 43082 : CALL section_add_keyword(section, keyword)
739 43082 : CALL keyword_release(keyword)
740 :
741 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ADAPTIVE_SIGMA", &
742 : description="Enable adaptive curvature estimation", &
743 : usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.TRUE., &
744 43082 : lone_keyword_l_val=.TRUE.)
745 43082 : CALL section_add_keyword(section, keyword)
746 43082 : CALL keyword_release(keyword)
747 :
748 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ENABLE_FLIP", &
749 : description="Ensure positive definite update", &
750 : usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.TRUE., &
751 43082 : lone_keyword_l_val=.TRUE.)
752 43082 : CALL section_add_keyword(section, keyword)
753 43082 : CALL keyword_release(keyword)
754 :
755 : CALL keyword_create(keyword, __LOCATION__, name="LINESEARCH", &
756 : variants=(/"LINE_SEARCH"/), &
757 : description="1D line search algorithm to be used with the OT minimizer,"// &
758 : " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
759 : " LINESEARCH GOLD should always find an electronic minimum."// &
760 : " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
761 : " in which successive OT CG steps do not decrease the total energy.", &
762 : usage="LINESEARCH GOLD", &
763 : default_i_val=ls_2pnt, &
764 : enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD"), &
765 : enum_desc=s2a("take fixed length steps", "extrapolate based on 2 points", &
766 : "... or on 3 points", "perform 1D golden section search of the minimum (very expensive)"), &
767 86164 : enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold/))
768 43082 : CALL section_add_keyword(section, keyword)
769 43082 : CALL keyword_release(keyword)
770 :
771 : CALL keyword_create( &
772 : keyword, __LOCATION__, name="STEPSIZE", &
773 : description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
774 : " or to improve the CG behavior in the first few steps."// &
775 : " The optimal value depends on the quality of the preconditioner."// &
776 : " A negative values leaves the choice to CP2K depending on the preconditioner.", &
777 : usage="STEPSIZE 0.4", &
778 43082 : default_r_val=-1.0_dp)
779 43082 : CALL section_add_keyword(section, keyword)
780 43082 : CALL keyword_release(keyword)
781 :
782 : CALL keyword_create(keyword, __LOCATION__, name="GOLD_TARGET", &
783 : description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
784 : usage="GOLD_TARGET 0.1", &
785 43082 : default_r_val=0.01_dp)
786 43082 : CALL section_add_keyword(section, keyword)
787 43082 : CALL keyword_release(keyword)
788 :
789 : CALL keyword_create( &
790 : keyword, __LOCATION__, name="PRECONDITIONER", &
791 : description="Type of preconditioner to be used with all minimization schemes. "// &
792 : "They differ in effectiveness, cost of construction, cost of application. "// &
793 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
794 : usage="PRECONDITIONER FULL_ALL", &
795 : default_i_val=ot_precond_full_kinetic, &
796 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
797 : "NONE"), &
798 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
799 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
800 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
801 : "make_preconditioner would dominate the total computational cost.", &
802 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
803 : "but cheaper to construct, "// &
804 : "might be somewhat less robust. Recommended for large systems.", &
805 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
806 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
807 : "use for very large systems.", &
808 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
809 : "skip preconditioning"), &
810 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
811 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/), &
812 172328 : citations=(/VandeVondele2003, Weber2008, Schiffmann2015/))
813 43082 : CALL section_add_keyword(section, keyword)
814 43082 : CALL keyword_release(keyword)
815 :
816 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
817 : description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
818 : "Options on the algorithm to be used.", &
819 : usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
820 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
821 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
822 : "Reduce is replaced by two restore", &
823 : "Restore uses operator multiply by inverse of the triangular matrix", &
824 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
825 43082 : enum_i_vals=(/cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr/))
826 43082 : CALL section_add_keyword(section, keyword)
827 43082 : CALL keyword_release(keyword)
828 :
829 : CALL keyword_create( &
830 : keyword, __LOCATION__, name="PRECOND_SOLVER", &
831 : description="How the preconditioner is applied to the residual.", &
832 : usage="PRECOND_SOLVER DIRECT", &
833 : default_i_val=ot_precond_solver_default, &
834 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
835 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
836 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
837 : "Cholesky decomposition followed by explicit inversion "// &
838 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
839 : "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
840 : "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
841 : enum_i_vals=(/ot_precond_solver_default, &
842 : ot_precond_solver_direct, &
843 : ot_precond_solver_inv_chol, &
844 43082 : ot_precond_solver_update/))
845 43082 : CALL section_add_keyword(section, keyword)
846 43082 : CALL keyword_release(keyword)
847 :
848 : CALL keyword_create( &
849 : keyword, __LOCATION__, name="ENERGY_GAP", &
850 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
851 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
852 : "of the gap (can be a small number, e.g. 0.002)."// &
853 : " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
854 : " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
855 : " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
856 : usage="ENERGY_GAP 0.001", &
857 43082 : default_r_val=-1.0_dp)
858 43082 : CALL section_add_keyword(section, keyword)
859 43082 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create( &
862 : keyword, __LOCATION__, name="EPS_TAYLOR", &
863 : variants=(/"EPSTAYLOR"/), &
864 : description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
865 : usage="EPS_TAYLOR 1.0E-15", &
866 86164 : default_r_val=1.0E-16_dp)
867 43082 : CALL section_add_keyword(section, keyword)
868 43082 : CALL keyword_release(keyword)
869 :
870 : CALL keyword_create( &
871 : keyword, __LOCATION__, name="MAX_TAYLOR", &
872 : description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
873 : " a slightly higher order could sometimes result in a small speedup.", &
874 : usage="MAX_TAYLOR 5", &
875 43082 : default_i_val=4)
876 43082 : CALL section_add_keyword(section, keyword)
877 43082 : CALL keyword_release(keyword)
878 :
879 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION", &
880 : description="Introduce additional variables so that rotations of the occupied"// &
881 : " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
882 : " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
883 : " or fractional occupations.", &
884 : usage="ROTATION", lone_keyword_l_val=.TRUE., &
885 43082 : default_l_val=.FALSE.)
886 43082 : CALL section_add_keyword(section, keyword)
887 43082 : CALL keyword_release(keyword)
888 :
889 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
890 : description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
891 : "(requires ROTATION and FD smearing to be active).", &
892 : usage="ENERGIES", lone_keyword_l_val=.TRUE., &
893 43082 : default_l_val=.FALSE.)
894 43082 : CALL section_add_keyword(section, keyword)
895 43082 : CALL keyword_release(keyword)
896 :
897 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_PRECONDITIONER", &
898 : description="Preconditioner with the occupation numbers (FD smearing)", &
899 : usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.TRUE., &
900 43082 : default_l_val=.FALSE.)
901 43082 : CALL section_add_keyword(section, keyword)
902 43082 : CALL keyword_release(keyword)
903 :
904 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY", &
905 : description="Add a non-diagonal energy penalty (FD smearing)", &
906 : usage="NONDIAG_ENERGY", lone_keyword_l_val=.TRUE., &
907 43082 : default_l_val=.FALSE.)
908 43082 : CALL section_add_keyword(section, keyword)
909 43082 : CALL keyword_release(keyword)
910 :
911 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY_STRENGTH", &
912 : description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
913 43082 : usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
914 43082 : CALL section_add_keyword(section, keyword)
915 43082 : CALL keyword_release(keyword)
916 :
917 43082 : END SUBROUTINE create_ot_section
918 :
919 : ! **************************************************************************************************
920 : !> \brief creates the diagonalization section
921 : !> \param section ...
922 : !> \par History
923 : !> 10.2008 created [JGH]
924 : ! **************************************************************************************************
925 21541 : SUBROUTINE create_diagonalization_section(section)
926 : TYPE(section_type), POINTER :: section
927 :
928 : TYPE(keyword_type), POINTER :: keyword
929 : TYPE(section_type), POINTER :: subsection
930 :
931 21541 : CPASSERT(.NOT. ASSOCIATED(section))
932 : CALL section_create(section, __LOCATION__, name="DIAGONALIZATION", &
933 : description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
934 21541 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
935 :
936 21541 : NULLIFY (keyword)
937 :
938 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
939 : description="controls the activation of the diagonalization method", &
940 : usage="&DIAGONALIZATION T", &
941 : default_l_val=.FALSE., &
942 21541 : lone_keyword_l_val=.TRUE.)
943 21541 : CALL section_add_keyword(section, keyword)
944 21541 : CALL keyword_release(keyword)
945 :
946 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
947 : description="Algorithm to be used for diagonalization", &
948 : usage="ALGORITHM STANDARD", &
949 : default_i_val=diag_standard, &
950 : enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
951 : enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
952 : "Iterative diagonalization using OT method", &
953 : "Block Krylov-space approach to self-consistent diagonalisation", &
954 : "Preconditioned blocked Davidson", &
955 : "Filter matrix diagonalization"), &
956 : enum_i_vals=(/diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
957 21541 : diag_filter_matrix/))
958 21541 : CALL section_add_keyword(section, keyword)
959 21541 : CALL keyword_release(keyword)
960 :
961 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_THRESHOLD", &
962 : description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
963 : usage="JACOBI_THRESHOLD 1.0E-6", &
964 : default_r_val=1.0E-7_dp, &
965 43082 : citations=(/Stewart1982/))
966 21541 : CALL section_add_keyword(section, keyword)
967 21541 : CALL keyword_release(keyword)
968 :
969 : CALL keyword_create(keyword, __LOCATION__, name="EPS_JACOBI", &
970 : description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
971 : "method using Jacobi rotations is activated. This method is much faster than a "// &
972 : "real diagonalization and it is even speeding up while achieving full convergence. "// &
973 : "However, it needs a pre-converged wavefunction obtained by at least one real "// &
974 : "diagonalization which is further optimized while keeping the original eigenvalue "// &
975 : "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
976 : "up calculations for large systems e.g. using a semi-empirical method.", &
977 : usage="EPS_JACOBI 1.0E-5", &
978 : default_r_val=0.0_dp, &
979 43082 : citations=(/Stewart1982/))
980 21541 : CALL section_add_keyword(section, keyword)
981 21541 : CALL keyword_release(keyword)
982 :
983 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT", &
984 : description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
985 : usage="EPS_ADAPT 0.01", &
986 21541 : default_r_val=0._dp)
987 21541 : CALL section_add_keyword(section, keyword)
988 21541 : CALL keyword_release(keyword)
989 :
990 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
991 : description="Maximum number of iterations in iterative diagonalization", &
992 : usage="MAX_ITER 20", &
993 21541 : default_i_val=2)
994 21541 : CALL section_add_keyword(section, keyword)
995 21541 : CALL keyword_release(keyword)
996 :
997 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
998 : description="Required accuracy in iterative diagonalization", &
999 : usage="EPS_ITER 1.e-8", &
1000 21541 : default_r_val=1.e-8_dp)
1001 21541 : CALL section_add_keyword(section, keyword)
1002 21541 : CALL keyword_release(keyword)
1003 :
1004 21541 : NULLIFY (subsection)
1005 21541 : CALL create_ot_section(subsection)
1006 21541 : CALL section_add_subsection(section, subsection)
1007 21541 : CALL section_release(subsection)
1008 :
1009 21541 : NULLIFY (subsection)
1010 21541 : CALL create_krylov_section(subsection)
1011 21541 : CALL section_add_subsection(section, subsection)
1012 21541 : CALL section_release(subsection)
1013 :
1014 21541 : NULLIFY (subsection)
1015 21541 : CALL create_diag_subspace_section(subsection)
1016 21541 : CALL section_add_subsection(section, subsection)
1017 21541 : CALL section_release(subsection)
1018 :
1019 21541 : NULLIFY (subsection)
1020 21541 : CALL create_davidson_section(subsection)
1021 21541 : CALL section_add_subsection(section, subsection)
1022 21541 : CALL section_release(subsection)
1023 :
1024 21541 : NULLIFY (subsection)
1025 21541 : CALL create_filtermatrix_section(subsection)
1026 21541 : CALL section_add_subsection(section, subsection)
1027 21541 : CALL section_release(subsection)
1028 :
1029 21541 : END SUBROUTINE create_diagonalization_section
1030 :
1031 : ! **************************************************************************************************
1032 : !> \brief ...
1033 : !> \param section ...
1034 : ! **************************************************************************************************
1035 21541 : SUBROUTINE create_davidson_section(section)
1036 : TYPE(section_type), POINTER :: section
1037 :
1038 : TYPE(keyword_type), POINTER :: keyword
1039 :
1040 21541 : CPASSERT(.NOT. ASSOCIATED(section))
1041 : CALL section_create(section, __LOCATION__, name="DAVIDSON", &
1042 : description=" ", &
1043 21541 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1044 :
1045 21541 : NULLIFY (keyword)
1046 :
1047 : CALL keyword_create( &
1048 : keyword, __LOCATION__, name="PRECONDITIONER", &
1049 : description="Type of preconditioner to be used with all minimization schemes. ", &
1050 : usage="PRECONDITIONER FULL_ALL", &
1051 : default_i_val=ot_precond_full_all, &
1052 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1053 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1054 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1055 : "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1056 : "skip preconditioning"), &
1057 : enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none/), &
1058 43082 : citations=(/VandeVondele2003/))
1059 21541 : CALL section_add_keyword(section, keyword)
1060 21541 : CALL keyword_release(keyword)
1061 :
1062 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_SOLVER", &
1063 : description="How the preconditioner is applied to the residual.", &
1064 : usage="PRECOND_SOLVER DIRECT", &
1065 : default_i_val=ot_precond_solver_default, &
1066 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1067 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1068 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1069 : "Cholesky decomposition followed by explicit inversion "// &
1070 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1071 : enum_i_vals=(/ot_precond_solver_default, &
1072 : ot_precond_solver_direct, &
1073 21541 : ot_precond_solver_inv_chol/))
1074 21541 : CALL section_add_keyword(section, keyword)
1075 21541 : CALL keyword_release(keyword)
1076 :
1077 : CALL keyword_create( &
1078 : keyword, __LOCATION__, name="ENERGY_GAP", &
1079 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1080 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1081 : "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1082 : " will tame the preconditioner in case of poor initial guesses.", &
1083 : usage="ENERGY_GAP 0.001", &
1084 21541 : default_r_val=0.2_dp)
1085 21541 : CALL section_add_keyword(section, keyword)
1086 21541 : CALL keyword_release(keyword)
1087 :
1088 : CALL keyword_create(keyword, __LOCATION__, name="NEW_PREC_EACH", &
1089 : description="Number of SCF iterations after which a new Preconditioner is computed", &
1090 21541 : usage="NEW_PREC_EACH 10", default_i_val=20)
1091 21541 : CALL section_add_keyword(section, keyword)
1092 21541 : CALL keyword_release(keyword)
1093 :
1094 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_PREC", &
1095 : description="First SCF iteration at which a Preconditioner is employed", &
1096 21541 : usage="FIRST_PREC 1", default_i_val=1)
1097 21541 : CALL section_add_keyword(section, keyword)
1098 21541 : CALL keyword_release(keyword)
1099 :
1100 : CALL keyword_create(keyword, __LOCATION__, name="CONV_MOS_PERCENT", &
1101 : description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1102 : " before the SCF iteration is completed and a new Hamiltonian is computed", &
1103 21541 : usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1104 21541 : CALL section_add_keyword(section, keyword)
1105 21541 : CALL keyword_release(keyword)
1106 :
1107 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE_MOS", &
1108 : description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1109 : usage="SPARSE_MOS", default_l_val=.TRUE., &
1110 21541 : lone_keyword_l_val=.TRUE.)
1111 21541 : CALL section_add_keyword(section, keyword)
1112 21541 : CALL keyword_release(keyword)
1113 :
1114 21541 : END SUBROUTINE create_davidson_section
1115 :
1116 : ! **************************************************************************************************
1117 : !> \brief ...
1118 : !> \param section ...
1119 : ! **************************************************************************************************
1120 21541 : SUBROUTINE create_krylov_section(section)
1121 : TYPE(section_type), POINTER :: section
1122 :
1123 : TYPE(keyword_type), POINTER :: keyword
1124 :
1125 21541 : CPASSERT(.NOT. ASSOCIATED(section))
1126 : CALL section_create(section, __LOCATION__, name="KRYLOV", &
1127 : description=" ", &
1128 21541 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1129 :
1130 21541 : NULLIFY (keyword)
1131 :
1132 : CALL keyword_create(keyword, __LOCATION__, name="NKRYLOV", &
1133 : description="Dimension of the Krylov space used for the Lanczos refinement", &
1134 : usage="NKRYLOV 20", &
1135 21541 : default_i_val=4)
1136 21541 : CALL section_add_keyword(section, keyword)
1137 21541 : CALL keyword_release(keyword)
1138 :
1139 : CALL keyword_create(keyword, __LOCATION__, name="NBLOCK", &
1140 : description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1141 : usage="NBLOCK 1", &
1142 21541 : default_i_val=32)
1143 21541 : CALL section_add_keyword(section, keyword)
1144 21541 : CALL keyword_release(keyword)
1145 :
1146 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KRYLOV", &
1147 : description="Convergence criterion for the MOs", &
1148 : usage="EPS_KRYLOV 0.00001", &
1149 21541 : default_r_val=0.0000001_dp)
1150 21541 : CALL section_add_keyword(section, keyword)
1151 21541 : CALL keyword_release(keyword)
1152 :
1153 : CALL keyword_create(keyword, __LOCATION__, name="EPS_STD_DIAG", &
1154 : description="Level of convergence to be reached before starting the Lanczos procedure."// &
1155 : " Above this threshold a standard diagonalization method is used."// &
1156 : " If negative Lanczos is started at the first iteration", &
1157 : usage="EPS_STD_DIAG 0.001", &
1158 21541 : default_r_val=-1.0_dp)
1159 21541 : CALL section_add_keyword(section, keyword)
1160 21541 : CALL keyword_release(keyword)
1161 :
1162 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_MOS_CONV", &
1163 : description="This requires to check the convergence of MOS also when standard "// &
1164 : "diagonalization steps are performed, if the block krylov approach is active.", &
1165 : usage="CHECK_MOS_CONV T", &
1166 : default_l_val=.FALSE., &
1167 21541 : lone_keyword_l_val=.TRUE.)
1168 21541 : CALL section_add_keyword(section, keyword)
1169 21541 : CALL keyword_release(keyword)
1170 :
1171 21541 : END SUBROUTINE create_krylov_section
1172 :
1173 : ! **************************************************************************************************
1174 : !> \brief ...
1175 : !> \param section ...
1176 : ! **************************************************************************************************
1177 21541 : SUBROUTINE create_diag_subspace_section(section)
1178 : TYPE(section_type), POINTER :: section
1179 :
1180 : TYPE(keyword_type), POINTER :: keyword
1181 : TYPE(section_type), POINTER :: subsection
1182 :
1183 21541 : CPASSERT(.NOT. ASSOCIATED(section))
1184 : CALL section_create(section, __LOCATION__, name="DIAG_SUB_SCF", &
1185 : description="Activation of self-consistenf subspace refinement by diagonalization "// &
1186 : "of H by adjusting the occupation but keeping the MOS unchanged.", &
1187 21541 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
1188 :
1189 21541 : NULLIFY (keyword, subsection)
1190 :
1191 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1192 : description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1193 : usage="&DIAG_SUB_SCF T", &
1194 : default_l_val=.FALSE., &
1195 21541 : lone_keyword_l_val=.TRUE.)
1196 21541 : CALL section_add_keyword(section, keyword)
1197 21541 : CALL keyword_release(keyword)
1198 :
1199 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1200 : description="Maximum number of iterations for the SCF inner loop", &
1201 : usage="MAX_ITER 20", &
1202 21541 : default_i_val=2)
1203 21541 : CALL section_add_keyword(section, keyword)
1204 21541 : CALL keyword_release(keyword)
1205 :
1206 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ENE", &
1207 : description="Required energy accuracy for convergence of subspace diagonalization", &
1208 : usage="EPS_ENE 1.e-8", &
1209 21541 : default_r_val=1.e-4_dp)
1210 21541 : CALL section_add_keyword(section, keyword)
1211 21541 : CALL keyword_release(keyword)
1212 :
1213 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT_SCF", &
1214 : description="Required density matrix accuracy as compared to current SCF convergence", &
1215 : usage="EPS_ADAPT_SCF 1.e-1", &
1216 21541 : default_r_val=1._dp)
1217 21541 : CALL section_add_keyword(section, keyword)
1218 21541 : CALL keyword_release(keyword)
1219 :
1220 : CALL keyword_create( &
1221 : keyword, __LOCATION__, name="EPS_SKIP_SUB_DIAG", &
1222 : description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1223 : " Above this threshold only the outer diagonalization method is used."// &
1224 : " If negative the subspace rotation is started at the first iteration", &
1225 : usage="EPS_SKIP_SUB_DIAG 0.001", &
1226 21541 : default_r_val=-1.0_dp)
1227 21541 : CALL section_add_keyword(section, keyword)
1228 21541 : CALL keyword_release(keyword)
1229 :
1230 21541 : CALL create_mixing_section(subsection)
1231 21541 : CALL section_add_subsection(section, subsection)
1232 21541 : CALL section_release(subsection)
1233 21541 : END SUBROUTINE create_diag_subspace_section
1234 :
1235 : ! **************************************************************************************************
1236 : !> \brief Create CP2K input section for the smearing of occupation numbers
1237 : !> \param section ...
1238 : !> \date 27.08.2008
1239 : !> \author Matthias Krack (MK)
1240 : !> \version 1.0
1241 : ! **************************************************************************************************
1242 21541 : SUBROUTINE create_smear_section(section)
1243 :
1244 : TYPE(section_type), POINTER :: section
1245 :
1246 : TYPE(keyword_type), POINTER :: keyword
1247 :
1248 21541 : CPASSERT(.NOT. ASSOCIATED(section))
1249 :
1250 : CALL section_create(section, __LOCATION__, &
1251 : name="SMEAR", &
1252 : description="Define the smearing of the MO occupation numbers", &
1253 : n_keywords=6, &
1254 : n_subsections=0, &
1255 21541 : repeats=.FALSE.)
1256 :
1257 21541 : NULLIFY (keyword)
1258 :
1259 : CALL keyword_create(keyword, __LOCATION__, &
1260 : name="_SECTION_PARAMETERS_", &
1261 : description="Controls the activation of smearing", &
1262 : usage="&SMEAR ON", &
1263 : default_l_val=.FALSE., &
1264 21541 : lone_keyword_l_val=.TRUE.)
1265 21541 : CALL section_add_keyword(section, keyword)
1266 21541 : CALL keyword_release(keyword)
1267 :
1268 : CALL keyword_create(keyword, __LOCATION__, &
1269 : name="METHOD", &
1270 : description="Smearing method to be applied", &
1271 : usage="METHOD Fermi_Dirac", &
1272 : default_i_val=smear_energy_window, &
1273 : enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST"), &
1274 : enum_i_vals=(/smear_fermi_dirac, smear_energy_window, smear_list/), &
1275 : enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE", &
1276 : "Energy window defined by the keyword WINDOW_SIZE", &
1277 21541 : "Use a fixed list of occupations"))
1278 21541 : CALL section_add_keyword(section, keyword)
1279 21541 : CALL keyword_release(keyword)
1280 :
1281 : CALL keyword_create(keyword, __LOCATION__, &
1282 : name="LIST", &
1283 : description="A list of fractional occupations to use. Must match the number of states "// &
1284 : "and sum up to the correct number of electrons", &
1285 : repeats=.FALSE., &
1286 : n_var=-1, &
1287 : type_of_var=real_t, &
1288 21541 : usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1289 21541 : CALL section_add_keyword(section, keyword)
1290 21541 : CALL keyword_release(keyword)
1291 :
1292 : CALL keyword_create(keyword, __LOCATION__, &
1293 : name="ELECTRONIC_TEMPERATURE", &
1294 : variants=s2a("ELEC_TEMP", "TELEC"), &
1295 : description="Electronic temperature in the case of Fermi-Dirac smearing", &
1296 : repeats=.FALSE., &
1297 : n_var=1, &
1298 : type_of_var=real_t, &
1299 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1300 : unit_str="K", &
1301 21541 : usage="ELECTRONIC_TEMPERATURE [K] 300")
1302 21541 : CALL section_add_keyword(section, keyword)
1303 21541 : CALL keyword_release(keyword)
1304 :
1305 : CALL keyword_create(keyword, __LOCATION__, &
1306 : name="EPS_FERMI_DIRAC", &
1307 : description="Accuracy checks on occupation numbers use this as a tolerance", &
1308 : repeats=.FALSE., &
1309 : n_var=1, &
1310 : type_of_var=real_t, &
1311 : default_r_val=1.0E-10_dp, &
1312 21541 : usage="EPS_FERMI_DIRAC 1.0E-6")
1313 21541 : CALL section_add_keyword(section, keyword)
1314 21541 : CALL keyword_release(keyword)
1315 :
1316 : CALL keyword_create(keyword, __LOCATION__, &
1317 : name="WINDOW_SIZE", &
1318 : description="Size of the energy window centred at the Fermi level", &
1319 : repeats=.FALSE., &
1320 : n_var=1, &
1321 : type_of_var=real_t, &
1322 : default_r_val=0.0_dp, &
1323 : unit_str="au_e", &
1324 21541 : usage="WINDOW_SIZE [eV] 0.3")
1325 21541 : CALL section_add_keyword(section, keyword)
1326 21541 : CALL keyword_release(keyword)
1327 :
1328 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MAGNETIC_MOMENT", &
1329 : description="Imposed difference between the numbers of electrons of spin up "// &
1330 : "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1331 : "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1332 : "number of spin up and spin down electrons.", &
1333 : repeats=.FALSE., &
1334 : n_var=1, &
1335 : type_of_var=real_t, &
1336 : default_r_val=-100.0_dp, &
1337 21541 : usage="FIXED_MAGNETIC_MOMENT 1.5")
1338 21541 : CALL section_add_keyword(section, keyword)
1339 21541 : CALL keyword_release(keyword)
1340 :
1341 21541 : END SUBROUTINE create_smear_section
1342 :
1343 : ! **************************************************************************************************
1344 : !> \brief Creates the input section for defining CDFT constraints.
1345 : !> \param section the section to create
1346 : ! **************************************************************************************************
1347 9190 : SUBROUTINE create_cdft_control_section(section)
1348 : TYPE(section_type), POINTER :: section
1349 :
1350 : TYPE(keyword_type), POINTER :: keyword
1351 : TYPE(section_type), POINTER :: group_section, print_key, subsection
1352 :
1353 9190 : NULLIFY (keyword, subsection, group_section, print_key)
1354 :
1355 9190 : CPASSERT(.NOT. ASSOCIATED(section))
1356 : CALL section_create(section, __LOCATION__, name="CDFT", &
1357 : description="Parameters needed to set up a constrained DFT calculation."// &
1358 : " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1359 : " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1360 : " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1361 : " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1362 27570 : repeats=.FALSE., citations=(/Holmberg2017, Holmberg2018/))
1363 :
1364 9190 : NULLIFY (subsection, keyword)
1365 9190 : CALL create_outer_scf_section(subsection)
1366 9190 : CALL section_add_subsection(section, subsection)
1367 9190 : CALL section_release(subsection)
1368 :
1369 9190 : CALL create_becke_constraint_section(subsection)
1370 9190 : CALL section_add_subsection(section, subsection)
1371 9190 : CALL section_release(subsection)
1372 :
1373 9190 : CALL create_hirshfeld_constraint_section(subsection)
1374 9190 : CALL section_add_subsection(section, subsection)
1375 9190 : CALL section_release(subsection)
1376 :
1377 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1378 : description="Specifies the type of constraint used.", &
1379 : usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1380 : enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1381 : enum_i_vals=(/outer_scf_none, outer_scf_hirshfeld_constraint, &
1382 : outer_scf_becke_constraint/), &
1383 : enum_desc=s2a("No constraint (disables section).", &
1384 : "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1385 : "Requires corresponding section. Not as extensively tested.", &
1386 : "Becke constraint. Requires corresponding section."), &
1387 : citations=(/Becke1988b/), &
1388 18380 : default_i_val=outer_scf_none)
1389 9190 : CALL section_add_keyword(section, keyword)
1390 9190 : CALL keyword_release(keyword)
1391 :
1392 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1393 : description="Constraint force constants (Lagrange multipliers). "// &
1394 : "Give one value per constraint group.", &
1395 : type_of_var=real_t, n_var=-1, &
1396 9190 : default_r_val=0.0_dp)
1397 9190 : CALL section_add_keyword(section, keyword)
1398 9190 : CALL keyword_release(keyword)
1399 :
1400 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
1401 : description="Constraint target values. Give one value per constraint group. "// &
1402 : "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1403 : "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1404 : "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1405 : "Note that core charges are not subtracted from the target value.", &
1406 : usage="TARGET {real}", repeats=.FALSE., &
1407 : type_of_var=real_t, n_var=-1, &
1408 9190 : default_r_val=0.0_dp)
1409 9190 : CALL section_add_keyword(section, keyword)
1410 9190 : CALL keyword_release(keyword)
1411 :
1412 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1413 : description="Calculate atomic CDFT charges with selected weight function"// &
1414 : " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1415 : " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1416 : " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1417 : " default pw_pool max cache, calculation of atomic CDFT charges"// &
1418 : " will prompt harmless warnings during deallocation of atomic grids.", &
1419 : usage="ATOMIC_CHARGES", &
1420 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1421 9190 : CALL section_add_keyword(section, keyword)
1422 9190 : CALL keyword_release(keyword)
1423 :
1424 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_FILE_NAME", variants=(/"FRAGMENT_A_FILE"/), &
1425 : description="Name of the reference total electron density cube file for fragment A."// &
1426 : " May include a path. The reference electron density needs to be outputted"// &
1427 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1428 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1429 18380 : default_lc_val="fragment_a.cube")
1430 9190 : CALL section_add_keyword(section, keyword)
1431 9190 : CALL keyword_release(keyword)
1432 :
1433 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_FILE_NAME", variants=(/"FRAGMENT_B_FILE"/), &
1434 : description="Name of the reference total electron density cube file for fragment B."// &
1435 : " May include a path. The reference electron density needs to be outputted"// &
1436 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1437 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1438 18380 : default_lc_val="fragment_b.cube")
1439 9190 : CALL section_add_keyword(section, keyword)
1440 9190 : CALL keyword_release(keyword)
1441 :
1442 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_SPIN_FILE", &
1443 : variants=(/"FRAGMENT_A_SPIN_FILE_NAME"/), &
1444 : description="Name of the reference spin density cube file for fragment A."// &
1445 : " May include a path. The reference spin density needs to be outputted"// &
1446 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1447 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1448 18380 : default_lc_val="fragment_a_spin.cube")
1449 9190 : CALL section_add_keyword(section, keyword)
1450 9190 : CALL keyword_release(keyword)
1451 :
1452 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_SPIN_FILE", &
1453 : variants=(/"FRAGMENT_B_SPIN_FILE_NAME"/), &
1454 : description="Name of the reference spin density cube file for fragment B."// &
1455 : " May include a path. The reference spin density needs to be outputted"// &
1456 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1457 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1458 18380 : default_lc_val="fragment_b_spin.cube")
1459 9190 : CALL section_add_keyword(section, keyword)
1460 9190 : CALL keyword_release(keyword)
1461 :
1462 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_A", &
1463 : description="Logical which determines if the reference spin difference density "// &
1464 : "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1465 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1466 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1467 : "FLIP_FRAGMENT_B.", &
1468 : usage="FLIP_FRAGMENT_A", &
1469 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1470 9190 : CALL section_add_keyword(section, keyword)
1471 9190 : CALL keyword_release(keyword)
1472 :
1473 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_B", &
1474 : description="Logical which determines if the reference spin difference density "// &
1475 : "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1476 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1477 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1478 : "FLIP_FRAGMENT_A.", &
1479 : usage="FLIP_FRAGMENT_B", &
1480 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1481 9190 : CALL section_add_keyword(section, keyword)
1482 9190 : CALL keyword_release(keyword)
1483 :
1484 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1485 : description="Controls the printing of basic info about the method.", &
1486 9190 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1487 :
1488 : CALL section_create(subsection, __LOCATION__, name="WEIGHT_FUNCTION", &
1489 : description="Controls the printing of cube files with "// &
1490 : "the CDFT weight function(s). Intended for single-point testing. "// &
1491 : "In multistep simulations, generated cube files are overwritten each step.", &
1492 9190 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1493 :
1494 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1495 : description="The stride (X,Y,Z) used to write the cube file "// &
1496 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1497 : " 1 number valid for all components.", &
1498 9190 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
1499 9190 : CALL section_add_keyword(subsection, keyword)
1500 9190 : CALL keyword_release(keyword)
1501 :
1502 9190 : CALL section_add_subsection(print_key, subsection)
1503 9190 : CALL section_release(subsection)
1504 :
1505 9190 : CALL section_add_subsection(section, print_key)
1506 9190 : CALL section_release(print_key)
1507 :
1508 : CALL section_create(group_section, __LOCATION__, name="ATOM_GROUP", &
1509 : description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1510 : "this section creates a new constraint.", &
1511 9190 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
1512 :
1513 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1514 : description="Specifies the list of atoms that are included in the constraint group.", &
1515 : usage="ATOMS {integer} {integer} .. {integer}", &
1516 9190 : n_var=-1, type_of_var=integer_t)
1517 9190 : CALL section_add_keyword(group_section, keyword)
1518 9190 : CALL keyword_release(keyword)
1519 :
1520 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
1521 : description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1522 : usage="COEFF 1.0 -1.0", repeats=.TRUE., &
1523 9190 : type_of_var=real_t, n_var=-1)
1524 9190 : CALL section_add_keyword(group_section, keyword)
1525 9190 : CALL keyword_release(keyword)
1526 :
1527 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE ", &
1528 : description="Determines what type of constraint to apply. ", &
1529 : usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1530 : enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1531 : enum_i_vals=(/cdft_charge_constraint, cdft_magnetization_constraint, &
1532 : cdft_alpha_constraint, cdft_beta_constraint/), &
1533 : enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1534 : "Magnetization density constraint (rho_alpha - rho_beta).", &
1535 : "Alpha spin density constraint.", &
1536 : "Beta spin density constraint."), &
1537 9190 : default_i_val=cdft_charge_constraint)
1538 9190 : CALL section_add_keyword(group_section, keyword)
1539 9190 : CALL keyword_release(keyword)
1540 :
1541 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_CONSTRAINT", &
1542 : description="Use a fragment based constraint. "// &
1543 : "Takes as input the electron densities of two isolated fragments in the "// &
1544 : "same geometry that they have in the full system. "// &
1545 : "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1546 : "For magnetization density constraints, additional files containing the spin difference "// &
1547 : "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1548 : "With this keyword active, the target value of the constraint is calculated from the "// &
1549 : "the superposition of the isolated fragment densities. Supports only static calculations.", &
1550 : usage="FRAGMENT_CONSTRAINT", &
1551 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1552 9190 : CALL section_add_keyword(group_section, keyword)
1553 9190 : CALL keyword_release(keyword)
1554 :
1555 9190 : CALL section_add_subsection(section, group_section)
1556 9190 : CALL section_release(group_section)
1557 :
1558 : CALL section_create(group_section, __LOCATION__, name="DUMMY_ATOMS", &
1559 : description="Define an extra group of atoms for which only atomic CDFT charges "// &
1560 : "should be computed. The section cannot contain any constraint "// &
1561 : "atoms that were included in section ATOM_GROUP.", &
1562 9190 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1563 :
1564 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1565 : description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1566 : usage="ATOMS {integer} {integer} .. {integer}", &
1567 9190 : n_var=-1, type_of_var=integer_t)
1568 9190 : CALL section_add_keyword(group_section, keyword)
1569 9190 : CALL keyword_release(keyword)
1570 :
1571 9190 : CALL section_add_subsection(section, group_section)
1572 9190 : CALL section_release(group_section)
1573 :
1574 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_PRECOND", &
1575 : description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1576 : "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1577 : "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1578 : usage="REUSE_PRECOND yes", repeats=.FALSE., n_var=1, &
1579 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1580 9190 : CALL section_add_keyword(section, keyword)
1581 9190 : CALL keyword_release(keyword)
1582 :
1583 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FREQ", &
1584 : description="See REUSE_PRECOND.", &
1585 9190 : usage="PRECOND_FREQ {int}", default_i_val=0)
1586 9190 : CALL section_add_keyword(section, keyword)
1587 9190 : CALL keyword_release(keyword)
1588 :
1589 : CALL keyword_create(keyword, __LOCATION__, name="MAX_REUSE", &
1590 : description="Determines how many times a previously built preconditioner can be reused.", &
1591 9190 : usage="MAX_REUSE {int}", default_i_val=0)
1592 9190 : CALL section_add_keyword(section, keyword)
1593 9190 : CALL keyword_release(keyword)
1594 :
1595 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_HISTORY", &
1596 : description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1597 : " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1598 : " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1599 : " MD steps have passed since the last purge."// &
1600 : " The counter is zeroed after each purge.", &
1601 : usage="PURGE_HISTORY yes", repeats=.FALSE., n_var=1, &
1602 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1603 9190 : CALL section_add_keyword(section, keyword)
1604 9190 : CALL keyword_release(keyword)
1605 :
1606 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_FREQ", &
1607 : description="See PURGE_HISTORY.", &
1608 9190 : usage="PURGE_FREQ {int} ", default_i_val=1)
1609 9190 : CALL section_add_keyword(section, keyword)
1610 9190 : CALL keyword_release(keyword)
1611 :
1612 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_OFFSET", &
1613 : description="See PURGE_HISTORY.", &
1614 9190 : usage="PURGE_OFFSET {int} ", default_i_val=1)
1615 9190 : CALL section_add_keyword(section, keyword)
1616 9190 : CALL keyword_release(keyword)
1617 :
1618 : CALL keyword_create(keyword, __LOCATION__, name="COUNTER", &
1619 : description="A counter to track the total number of energy evaluations. Needed by"// &
1620 : " some optimizers to print information. Useful mainly for restarts.", &
1621 9190 : usage="COUNTER {int} ", default_i_val=0)
1622 9190 : CALL section_add_keyword(section, keyword)
1623 9190 : CALL keyword_release(keyword)
1624 :
1625 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1626 : description="Precompute gradients due to constraint during"// &
1627 : " initial formation of constraint and store them in memory. Does"// &
1628 : " nothing if forces are not calculated.", &
1629 : usage="IN_MEMORY", &
1630 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1631 9190 : CALL section_add_keyword(section, keyword)
1632 9190 : CALL keyword_release(keyword)
1633 :
1634 9190 : END SUBROUTINE create_cdft_control_section
1635 :
1636 : ! **************************************************************************************************
1637 : !> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1638 : !> \param section the section to create
1639 : ! **************************************************************************************************
1640 9190 : SUBROUTINE create_hirshfeld_constraint_section(section)
1641 : TYPE(section_type), POINTER :: section
1642 :
1643 : TYPE(keyword_type), POINTER :: keyword
1644 :
1645 9190 : NULLIFY (keyword)
1646 :
1647 9190 : CPASSERT(.NOT. ASSOCIATED(section))
1648 : CALL section_create(section, __LOCATION__, name="HIRSHFELD_CONSTRAINT", &
1649 : description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1650 9190 : n_keywords=11, n_subsections=0, repeats=.FALSE.)
1651 :
1652 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1653 : description="Type of shape function used for Hirshfeld partitioning.", &
1654 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1655 : default_i_val=shape_function_gaussian, &
1656 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1657 : enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1658 : "Atomic density expanded in terms of multiple Gaussians."), &
1659 9190 : enum_i_vals=(/shape_function_gaussian, shape_function_density/))
1660 9190 : CALL section_add_keyword(section, keyword)
1661 9190 : CALL keyword_release(keyword)
1662 :
1663 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_SHAPE", &
1664 : description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1665 : usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1666 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1667 : enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
1668 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1669 : " 1.0_dp radius for elements with a radius larger than this value.", &
1670 : "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1671 : "Use van der Waals radii to construct Gaussians.", &
1672 : "Use covalent radii to construct Gaussians.", &
1673 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1674 9190 : default_i_val=radius_default)
1675 9190 : CALL section_add_keyword(section, keyword)
1676 9190 : CALL keyword_release(keyword)
1677 :
1678 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_RADIUS", &
1679 : description="Radius parameter controlling the creation of Gaussians.", &
1680 : usage="GAUSSIAN_RADIUS <REAL>", &
1681 : unit_str="angstrom", &
1682 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1683 9190 : type_of_var=real_t, n_var=1)
1684 9190 : CALL section_add_keyword(section, keyword)
1685 9190 : CALL keyword_release(keyword)
1686 :
1687 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1688 : description="Defines custom radii to setup the spherical Gaussians. "// &
1689 : "Give one value per element in the same order as they "// &
1690 : "appear in the input coordinates.", &
1691 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1692 : unit_str="angstrom", &
1693 9190 : type_of_var=real_t, n_var=-1)
1694 9190 : CALL section_add_keyword(section, keyword)
1695 9190 : CALL keyword_release(keyword)
1696 :
1697 : CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", &
1698 : description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1699 : "Gaussian than without unit conversion.", &
1700 : usage="CAVITY_USE_BOHR TRUE", &
1701 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1702 9190 : CALL section_add_keyword(section, keyword)
1703 9190 : CALL keyword_release(keyword)
1704 :
1705 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DENSITY", &
1706 : description="Logical to control printing of Hirshfeld densities to .cube file.", &
1707 : usage="PRINT_DENSITY TRUE", &
1708 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1709 9190 : CALL section_add_keyword(section, keyword)
1710 9190 : CALL keyword_release(keyword)
1711 :
1712 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_MEMORY", &
1713 : description="Number of atomic gradients to store in memory.", &
1714 : usage="ATOMS_MEMORY", &
1715 : n_var=1, type_of_var=integer_t, &
1716 9190 : default_i_val=80)
1717 9190 : CALL section_add_keyword(section, keyword)
1718 9190 : CALL keyword_release(keyword)
1719 :
1720 : CALL keyword_create(keyword, __LOCATION__, name="USE_ATOMIC_CUTOFF", &
1721 : description="Logical to control use of ATOMIC_CUTOFF.", &
1722 : usage="USE_ATOMIC_CUTOFF TRUE", &
1723 9190 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1724 9190 : CALL section_add_keyword(section, keyword)
1725 9190 : CALL keyword_release(keyword)
1726 :
1727 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CUTOFF", &
1728 : description="Numerical cutoff for calculation of weight function.", &
1729 9190 : usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1730 9190 : CALL section_add_keyword(section, keyword)
1731 9190 : CALL keyword_release(keyword)
1732 :
1733 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CUTOFF", &
1734 : description="Numerical cutoff for calculation of Hirshfeld densities.", &
1735 9190 : usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1736 9190 : CALL section_add_keyword(section, keyword)
1737 9190 : CALL keyword_release(keyword)
1738 :
1739 9190 : END SUBROUTINE create_hirshfeld_constraint_section
1740 :
1741 : ! **************************************************************************************************
1742 : !> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1743 : !> \param section the section to create
1744 : ! **************************************************************************************************
1745 9190 : SUBROUTINE create_becke_constraint_section(section)
1746 : TYPE(section_type), POINTER :: section
1747 :
1748 : TYPE(keyword_type), POINTER :: keyword
1749 :
1750 9190 : NULLIFY (keyword)
1751 9190 : CPASSERT(.NOT. ASSOCIATED(section))
1752 : CALL section_create(section, __LOCATION__, name="BECKE_CONSTRAINT", &
1753 : description="Define settings influencing the construction of the Becke weight function.", &
1754 18380 : n_keywords=13, repeats=.FALSE., citations=(/Becke1988b/))
1755 :
1756 : CALL keyword_create(keyword, __LOCATION__, name="ADJUST_SIZE", &
1757 : description="Adjust Becke cell boundaries with atomic"// &
1758 : " radii to generate a heteronuclear cutoff profile. These"// &
1759 : " radii are defined with the keyword ATOMIC_RADII.", &
1760 : usage="ADJUST_SIZE", &
1761 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1762 9190 : CALL section_add_keyword(section, keyword)
1763 9190 : CALL keyword_release(keyword)
1764 :
1765 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1766 : description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1767 : " Give one value per element in the same order as they"// &
1768 : " appear in the input coordinates.", &
1769 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1770 : unit_str="angstrom", &
1771 9190 : type_of_var=real_t, n_var=-1)
1772 9190 : CALL section_add_keyword(section, keyword)
1773 9190 : CALL keyword_release(keyword)
1774 :
1775 : CALL keyword_create(keyword, __LOCATION__, name="SHOULD_SKIP", &
1776 : description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1777 : "move directly to next grid point, thus saving computational resources.", &
1778 : usage="SHOULD_SKIP", &
1779 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1780 9190 : CALL section_add_keyword(section, keyword)
1781 9190 : CALL keyword_release(keyword)
1782 :
1783 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_CONFINE", &
1784 : description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1785 : "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1786 : usage="CAVITY_CONFINE", &
1787 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1788 9190 : CALL section_add_keyword(section, keyword)
1789 9190 : CALL keyword_release(keyword)
1790 :
1791 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_SHAPE", &
1792 : description="Specifies the type of Gaussian cavity used.", &
1793 : usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1794 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1795 : enum_i_vals=(/radius_default, radius_single, radius_vdw, radius_covalent, radius_user/), &
1796 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1797 : " 1.0_dp radius for elements with a radius larger than this value.", &
1798 : "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1799 : "Use van der Waals radii to construct Gaussians.", &
1800 : "Use covalent radii to construct Gaussians.", &
1801 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1802 9190 : default_i_val=radius_default)
1803 9190 : CALL section_add_keyword(section, keyword)
1804 9190 : CALL keyword_release(keyword)
1805 :
1806 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_USE_BOHR", &
1807 : description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1808 : " confinement cavity than without unit conversion.", &
1809 : usage="CAVITY_USE_BOHR TRUE", &
1810 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1811 9190 : CALL section_add_keyword(section, keyword)
1812 9190 : CALL keyword_release(keyword)
1813 :
1814 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_PRINT", &
1815 : description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1816 : " are hardcoded.", &
1817 : usage="CAVITY_PRINT", &
1818 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1819 9190 : CALL section_add_keyword(section, keyword)
1820 9190 : CALL keyword_release(keyword)
1821 :
1822 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_RADIUS", &
1823 : description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1824 : usage="CAVITY_RADIUS <REAL>", &
1825 : unit_str="angstrom", &
1826 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1827 9190 : type_of_var=real_t, n_var=1)
1828 9190 : CALL section_add_keyword(section, keyword)
1829 9190 : CALL keyword_release(keyword)
1830 :
1831 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CAVITY", &
1832 : description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1833 : " density falls below the threshold are ignored.", &
1834 9190 : usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1835 9190 : CALL section_add_keyword(section, keyword)
1836 9190 : CALL keyword_release(keyword)
1837 :
1838 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_TYPE", &
1839 : description="Specifies the type of cutoff used when building the Becke weight function.", &
1840 : usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1841 : enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1842 : enum_i_vals=(/becke_cutoff_global, becke_cutoff_element/), &
1843 : enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1844 : "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1845 9190 : default_i_val=becke_cutoff_global)
1846 9190 : CALL section_add_keyword(section, keyword)
1847 9190 : CALL keyword_release(keyword)
1848 :
1849 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_CUTOFF", &
1850 : description="Parameter used to select which atoms contribute to the"// &
1851 : " weight function at each real space grid point.", &
1852 : usage="GLOBAL_CUTOFF <REAL>", &
1853 : unit_str="angstrom", &
1854 : default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1855 9190 : type_of_var=real_t, n_var=1)
1856 9190 : CALL section_add_keyword(section, keyword)
1857 9190 : CALL keyword_release(keyword)
1858 :
1859 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT_CUTOFF", &
1860 : description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1861 : " weight function at each real space grid point. Give one value per element in the same"// &
1862 : " order as they appear in the coordinates.", &
1863 : usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.FALSE., &
1864 : unit_str="angstrom", &
1865 9190 : type_of_var=real_t, n_var=-1)
1866 9190 : CALL section_add_keyword(section, keyword)
1867 9190 : CALL keyword_release(keyword)
1868 :
1869 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1870 : description="Precompute gradients due to Becke constraint during"// &
1871 : " initial formation of constraint and store them in memory. Useful"// &
1872 : " in combination with confinement, memory intensive otherwise. Does"// &
1873 : " nothing if forces are not calculated.", &
1874 : usage="IN_MEMORY", &
1875 9190 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1876 9190 : CALL section_add_keyword(section, keyword)
1877 9190 : CALL keyword_release(keyword)
1878 :
1879 9190 : END SUBROUTINE create_becke_constraint_section
1880 :
1881 : ! **************************************************************************************************
1882 : !> \brief creates the input section for parameters related to CDFT specific optimizers
1883 : !> \param section the section to be created
1884 : !> \par History
1885 : !> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1886 : !> \author Nico Holmberg
1887 : ! **************************************************************************************************
1888 30731 : SUBROUTINE create_cdft_opt_section(section)
1889 : TYPE(section_type), POINTER :: section
1890 :
1891 : TYPE(keyword_type), POINTER :: keyword
1892 :
1893 30731 : CPASSERT(.NOT. ASSOCIATED(section))
1894 : CALL section_create(section, __LOCATION__, name="CDFT_OPT", &
1895 : description="Parameters controlling optimization methods that are compatible "// &
1896 : "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1897 : "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1898 : "section.", &
1899 30731 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
1900 :
1901 30731 : NULLIFY (keyword)
1902 :
1903 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_TYPE", &
1904 : description="Specifies the Broyden optimizer variant to use.", &
1905 : usage="BROYDEN_TYPE BT1", &
1906 : default_i_val=broyden_type_1, &
1907 : enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1908 : "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1909 : enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1910 : " is built from MD history if available. Otherwise switches to SD for one"// &
1911 : " SCF iteration until a Jacobian can be built from the SCF history.", &
1912 : "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1913 : "Requires a CDFT SCF procedure to be active.", &
1914 : "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1915 : "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1916 : "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1917 : "(see optimizer NEWTON_LS).", &
1918 : "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1919 : "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1920 : "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1921 : enum_i_vals=(/broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1922 : broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1923 30731 : broyden_type_2_ls, broyden_type_2_explicit_ls/))
1924 30731 : CALL section_add_keyword(section, keyword)
1925 30731 : CALL keyword_release(keyword)
1926 :
1927 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_TYPE", &
1928 : description="Finite difference method used to calculate the inverse Jacobian "// &
1929 : "needed by some optimizers. Compatible only with CDFT constraints.", &
1930 : usage="JACOBIAN_TYPE FD1", &
1931 : default_i_val=jacobian_fd1, &
1932 : enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1933 : enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1934 : "First order backward difference (one extra energy evaluation per constraint).", &
1935 : "Second order forward difference (two extra energy evaluations per constraint).", &
1936 : "Second order backward difference (two extra energy evaluations per constraint).", &
1937 : "First order central difference (two extra energy evaluations per constraint)."), &
1938 : enum_i_vals=(/jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1939 30731 : jacobian_fd2_backward, jacobian_fd1_central/))
1940 30731 : CALL section_add_keyword(section, keyword)
1941 30731 : CALL keyword_release(keyword)
1942 :
1943 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_STEP", &
1944 : description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1945 : "Expects one value for all constraints, or one value per constraint.", &
1946 30731 : usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0E-3_dp)
1947 30731 : CALL section_add_keyword(section, keyword)
1948 30731 : CALL keyword_release(keyword)
1949 :
1950 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_FREQ", &
1951 : description="Defines parameters that control how often the explicit Jacobian is built,"// &
1952 : " which is needed by some optimizers. Expects two values. The first value"// &
1953 : " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
1954 : " whereas the latter how many MD steps. The values can be zero (meaning never"// &
1955 : " rebuild) or positive. Both values cannot be zero.", &
1956 : usage="JACOBIAN_FREQ 1 1", n_var=2, &
1957 30731 : default_i_vals=(/1, 1/), type_of_var=integer_t)
1958 30731 : CALL section_add_keyword(section, keyword)
1959 30731 : CALL keyword_release(keyword)
1960 :
1961 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_RESTART", &
1962 : description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
1963 : usage="JACOBIAN_RESTART TRUE", &
1964 30731 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1965 30731 : CALL section_add_keyword(section, keyword)
1966 30731 : CALL keyword_release(keyword)
1967 :
1968 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_VECTOR", &
1969 : description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
1970 : "Expects n^2 values where n is the total number of constraints. "// &
1971 : "The matrix should be given in row major order.", &
1972 30731 : usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
1973 30731 : CALL section_add_keyword(section, keyword)
1974 30731 : CALL keyword_release(keyword)
1975 :
1976 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LS", &
1977 : description="The maximum number of backtracking line search steps to perform.", &
1978 30731 : usage="MAX_LS 5", default_i_val=5)
1979 30731 : CALL section_add_keyword(section, keyword)
1980 30731 : CALL keyword_release(keyword)
1981 :
1982 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_LS", &
1983 : description="Control parameter for backtracking line search. The step size is reduced by "// &
1984 : "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
1985 30731 : usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
1986 30731 : CALL section_add_keyword(section, keyword)
1987 30731 : CALL keyword_release(keyword)
1988 :
1989 : CALL keyword_create(keyword, __LOCATION__, name="CONTINUE_LS", &
1990 : description="Continue backtracking line search until MAX_LS steps are reached or the "// &
1991 : "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
1992 : "line search procedure on the first step that the gradient decreases.", &
1993 : usage="CONTINUE_LS TRUE", &
1994 30731 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1995 30731 : CALL section_add_keyword(section, keyword)
1996 30731 : CALL keyword_release(keyword)
1997 :
1998 30731 : END SUBROUTINE create_cdft_opt_section
1999 :
2000 : END MODULE input_cp2k_scf
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