Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the scf section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_scf
16 : USE bibliography, ONLY: &
17 : Becke1988b, Blaha2010, Chai2024a, Holmberg2017, Holmberg2018, Hu2010, &
18 : KresseFurthmueller1996, Schiffmann2015, Stewart1982, VandeVondele2003, VandeVondele2005a, &
19 : Weber2008
20 : USE cp_output_handling, ONLY: add_last_numeric,&
21 : cp_print_key_section_create,&
22 : high_print_level,&
23 : low_print_level
24 : USE cp_units, ONLY: cp_unit_to_cp2k
25 : USE input_constants, ONLY: &
26 : atomic_guess, becke_cutoff_element, becke_cutoff_global, broyden_type_1, &
27 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
28 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
29 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
30 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
31 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
32 : diag_filter_matrix, diag_ot, diag_standard, diag_update_method_adiis, &
33 : diag_update_method_mixing, eht_guess, external_density_guess, gaussian, general_roks, &
34 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, &
35 : jacobian_fd2, jacobian_fd2_backward, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, &
36 : mopac_guess, no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, &
37 : ot_low_rank_base_lattice_fft, ot_low_rank_base_overlap, ot_lwdn_irac, ot_mini_broyden, &
38 : ot_mini_cg, ot_mini_diis, ot_mini_lbfgs, ot_mini_sd, ot_poly_irac, &
39 : ot_precond_fermi_low_rank, ot_precond_full_all, ot_precond_full_kinetic, &
40 : ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
41 : ot_precond_s_inverse, ot_precond_solver_chebyshev, ot_precond_solver_default, &
42 : ot_precond_solver_direct, ot_precond_solver_inv_chol, ot_precond_solver_update, &
43 : outer_scf_basis_center_opt, outer_scf_becke_constraint, outer_scf_cdft_constraint, &
44 : outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, outer_scf_none, &
45 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, outer_scf_optimizer_diis, &
46 : outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, &
47 : outer_scf_optimizer_sd, outer_scf_optimizer_secant, outer_scf_s2_constraint, &
48 : radius_covalent, radius_default, radius_single, radius_user, radius_vdw, random_guess, &
49 : restart_guess, shape_function_density, shape_function_gaussian, smear_energy_window, &
50 : smear_fermi_dirac, smear_gaussian, smear_list, smear_mp, smear_mv, sparse_guess
51 : USE input_keyword_types, ONLY: keyword_create,&
52 : keyword_release,&
53 : keyword_type
54 : USE input_section_types, ONLY: section_add_keyword,&
55 : section_add_subsection,&
56 : section_create,&
57 : section_release,&
58 : section_type
59 : USE input_val_types, ONLY: char_t,&
60 : 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 25775 : 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 25775 : NULLIFY (print_key)
91 :
92 25775 : CPASSERT(.NOT. ASSOCIATED(section))
93 : CALL section_create(section, __LOCATION__, name="scf", &
94 : description="Parameters needed to perform an SCF run.", &
95 25775 : n_keywords=21, n_subsections=8, repeats=.FALSE.)
96 :
97 25775 : NULLIFY (subsection)
98 :
99 25775 : CALL create_ot_section(subsection)
100 25775 : CALL section_add_subsection(section, subsection)
101 25775 : CALL section_release(subsection)
102 :
103 25775 : CALL create_diagonalization_section(subsection)
104 25775 : CALL section_add_subsection(section, subsection)
105 25775 : CALL section_release(subsection)
106 :
107 25775 : CALL create_outer_scf_section(subsection)
108 25775 : CALL section_add_subsection(section, subsection)
109 25775 : CALL section_release(subsection)
110 :
111 25775 : CALL create_smear_section(subsection)
112 25775 : CALL section_add_subsection(section, subsection)
113 25775 : CALL section_release(subsection)
114 :
115 25775 : CALL create_mixing_section(subsection)
116 25775 : CALL section_add_subsection(section, subsection)
117 25775 : CALL section_release(subsection)
118 :
119 25775 : CALL create_adiis_section(subsection)
120 25775 : CALL section_add_subsection(section, subsection)
121 25775 : CALL section_release(subsection)
122 :
123 25775 : CALL create_mom_section(subsection)
124 25775 : CALL section_add_subsection(section, subsection)
125 25775 : CALL section_release(subsection)
126 :
127 25775 : CALL create_gce_section(subsection)
128 25775 : CALL section_add_subsection(section, subsection)
129 25775 : CALL section_release(subsection)
130 :
131 25775 : NULLIFY (keyword)
132 :
133 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LUMO", &
134 : variants=["MAX_ITER_LUMOS"], &
135 : description="Maximum number of iterations for the calculation of the LUMO energies "// &
136 : "with the OT eigensolver.", &
137 51550 : usage="MAX_ITER_LUMO 100", default_i_val=299)
138 25775 : CALL section_add_keyword(section, keyword)
139 25775 : CALL keyword_release(keyword)
140 :
141 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LUMO", &
142 : variants=["EPS_LUMOS"], &
143 : description="Target accuracy for the calculation of the LUMO energies with the OT eigensolver.", &
144 51550 : usage="EPS_LUMO 1.0E-6", default_r_val=1.0E-5_dp)
145 25775 : CALL section_add_keyword(section, keyword)
146 25775 : CALL keyword_release(keyword)
147 :
148 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
149 : description="Maximum number of inner SCF iterations for one electronic optimization.", &
150 25775 : usage="MAX_SCF 200", default_i_val=50)
151 25775 : CALL section_add_keyword(section, keyword)
152 25775 : CALL keyword_release(keyword)
153 :
154 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_HISTORY", variants=["MAX_SCF_HIST"], &
155 : description="Maximum number of SCF iterations after the history pipeline is filled", &
156 51550 : usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
157 25775 : CALL section_add_keyword(section, keyword)
158 25775 : CALL keyword_release(keyword)
159 :
160 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
161 : variants=["MAX_DIIS_BUFFER_SIZE"], &
162 : description="Maximum number of conventional DIIS subspace vectors to be used", &
163 51550 : usage="MAX_DIIS 3", default_i_val=4)
164 25775 : CALL section_add_keyword(section, keyword)
165 25775 : CALL keyword_release(keyword)
166 :
167 : CALL keyword_create(keyword, __LOCATION__, name="LEVEL_SHIFT", &
168 : variants=["LSHIFT"], &
169 : description="Use level shifting to improve convergence", &
170 : unit_str="au_e", &
171 : usage="LEVEL_SHIFT 0.1", &
172 51550 : default_r_val=0.0_dp)
173 25775 : CALL section_add_keyword(section, keyword)
174 25775 : CALL keyword_release(keyword)
175 :
176 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
177 : description="Target convergence threshold for the inner SCF cycle.", &
178 25775 : usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
179 25775 : CALL section_add_keyword(section, keyword)
180 25775 : CALL keyword_release(keyword)
181 :
182 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF_HISTORY", variants=["EPS_SCF_HIST"], &
183 : description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
184 51550 : usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
185 25775 : CALL section_add_keyword(section, keyword)
186 25775 : CALL keyword_release(keyword)
187 :
188 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
189 : description="If the cholesky method should be used for computing "// &
190 : "the inverse of S, and in this case calling which Lapack routines", &
191 : usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
192 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
193 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
194 : "Reduce is replaced by two restore", &
195 : "Restore uses operator multiply by inverse of the triangular matrix", &
196 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
197 25775 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
198 25775 : CALL section_add_keyword(section, keyword)
199 25775 : CALL keyword_release(keyword)
200 :
201 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
202 : description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
203 25775 : usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
204 25775 : CALL section_add_keyword(section, keyword)
205 25775 : CALL keyword_release(keyword)
206 :
207 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", &
208 : description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// &
209 : " Default for OT/DIIS is never to switch.", &
210 25775 : usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
211 25775 : CALL section_add_keyword(section, keyword)
212 25775 : CALL keyword_release(keyword)
213 :
214 : CALL keyword_create( &
215 : keyword, __LOCATION__, name="SCF_GUESS", &
216 : description="Selects how the initial wavefunction or density matrix is generated.", &
217 : usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
218 : enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
219 : "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "EXTERNAL_DENSITY", "NONE"), &
220 : enum_desc=s2a("Generate an atomic density using the atomic code and internal default values", &
221 : "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
222 : "Use random wavefunction coefficients.", &
223 : "Diagonalize the core hamiltonian for an initial guess.", &
224 : "Extrapolated from previous RESTART files.", &
225 : "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
226 : "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
227 : "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
228 : "Read a scalar electron density from a cube file for the first SCF Hamiltonian", &
229 : "Skip initial guess (only for non-self consistent methods)."), &
230 : enum_i_vals=[atomic_guess, restart_guess, random_guess, core_guess, &
231 25775 : history_guess, mopac_guess, eht_guess, sparse_guess, external_density_guess, no_guess])
232 25775 : CALL section_add_keyword(section, keyword)
233 25775 : CALL keyword_release(keyword)
234 :
235 : CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_DENSITY_FILE_NAME", &
236 : description="Cube file containing the electron density used when SCF_GUESS is "// &
237 : "EXTERNAL_DENSITY. The density is consumed once to build the first KS Hamiltonian; "// &
238 : "all subsequent densities are generated by the regular SCF solver. The cube grid "// &
239 : "has to coincide with the finest CP2K real-space grid.", &
240 : usage="EXTERNAL_DENSITY_FILE_NAME <FILENAME>", &
241 25775 : type_of_var=char_t, default_c_val="", n_var=1)
242 25775 : CALL section_add_keyword(section, keyword)
243 25775 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCK", &
246 : description="sets the number of rows in a scalapack block", &
247 25775 : usage="NROW_BLOCK 31", default_i_val=32)
248 25775 : CALL section_add_keyword(section, keyword)
249 25775 : CALL keyword_release(keyword)
250 :
251 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", &
252 : description="Sets the number of columns in a scalapack block", &
253 25775 : usage="NCOL_BLOCK 31", default_i_val=32)
254 25775 : CALL section_add_keyword(section, keyword)
255 25775 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
258 : description="Number of additional molecular orbitals added for each spin channel. "// &
259 : "This is commonly needed for smearing, excited-state, or post-Hartree-Fock calculations. "// &
260 : "Use -1 to add all available orbitals. For k-point smearing, use AUTO "// &
261 : "to select and adapt the virtual-space buffer.", &
262 25775 : usage="ADDED_MOS {integer|AUTO}", default_c_val="0", n_var=-1)
263 25775 : CALL section_add_keyword(section, keyword)
264 25775 : CALL keyword_release(keyword)
265 :
266 : CALL keyword_create(keyword, __LOCATION__, &
267 : name="ROKS_SCHEME", &
268 : description="Selects the ROKS scheme when ROKS is applied.", &
269 : usage="ROKS_SCHEME HIGH-SPIN", &
270 : repeats=.FALSE., &
271 : n_var=1, &
272 : enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
273 : enum_i_vals=[general_roks, high_spin_roks], &
274 25775 : default_i_val=high_spin_roks)
275 25775 : CALL section_add_keyword(section, keyword)
276 25775 : CALL keyword_release(keyword)
277 :
278 : CALL keyword_create(keyword, __LOCATION__, &
279 : name="ROKS_F", &
280 : variants=["F_ROKS"], &
281 : description="Allows to define the parameter f for the "// &
282 : "general ROKS scheme.", &
283 : usage="ROKS_F 1/2", &
284 : repeats=.FALSE., &
285 : n_var=1, &
286 : type_of_var=real_t, &
287 51550 : default_r_val=0.5_dp)
288 25775 : CALL section_add_keyword(section, keyword)
289 25775 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, &
292 : name="ROKS_PARAMETERS", &
293 : variants=["ROKS_PARAMETER"], &
294 : description="Allows to define all parameters for the high-spin "// &
295 : "ROKS scheme explicitly. "// &
296 : "The full set of 6 parameters has to be specified "// &
297 : "in the order acc, bcc, aoo, boo, avv, bvv", &
298 : usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
299 : repeats=.FALSE., &
300 : n_var=6, &
301 : type_of_var=real_t, &
302 51550 : default_r_vals=[-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp])
303 25775 : CALL section_add_keyword(section, keyword)
304 25775 : CALL keyword_release(keyword)
305 :
306 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
307 : description="If true, only a warning is issued if an SCF "// &
308 : "iteration has not converged. By default, a run is aborted "// &
309 : "if the required convergence criteria have not been achieved.", &
310 : usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
311 : default_l_val=.FALSE., &
312 25775 : lone_keyword_l_val=.TRUE.)
313 25775 : CALL section_add_keyword(section, keyword)
314 25775 : CALL keyword_release(keyword)
315 :
316 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_SCF_CALCULATION", &
317 : description="Request a SCF type solution even for nonSCF methods. ", &
318 : usage="FORCE_SCF_CALCULATION logical_value", &
319 : default_l_val=.FALSE., &
320 25775 : lone_keyword_l_val=.TRUE.)
321 25775 : CALL section_add_keyword(section, keyword)
322 25775 : CALL keyword_release(keyword)
323 :
324 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
325 25775 : description="Printing of information during the SCF.", repeats=.FALSE.)
326 :
327 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
328 : description="Controls the dumping of the MO restart file during SCF. "// &
329 : "By default keeps a short history of three restarts. "// &
330 : "See also RESTART_HISTORY", &
331 : print_level=low_print_level, common_iter_levels=3, &
332 : each_iter_names=s2a("QS_SCF"), each_iter_values=[20], &
333 25775 : add_last=add_last_numeric, filename="RESTART")
334 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
335 : description="Specifies the maximum number of backup copies.", &
336 : usage="BACKUP_COPIES {int}", &
337 25775 : default_i_val=1)
338 25775 : CALL section_add_keyword(print_key, keyword)
339 25775 : CALL keyword_release(keyword)
340 25775 : CALL section_add_subsection(subsection, print_key)
341 25775 : CALL section_release(print_key)
342 :
343 : CALL cp_print_key_section_create( &
344 : print_key, __LOCATION__, "RESTART_HISTORY", &
345 : description="Dumps unique MO restart files during the run keeping all of them.", &
346 : print_level=low_print_level, common_iter_levels=0, &
347 : each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
348 : each_iter_values=[500, 500, 500, 500, 500, 500, 500], &
349 25775 : filename="RESTART")
350 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
351 : description="Specifies the maximum number of backup copies.", &
352 : usage="BACKUP_COPIES {int}", &
353 25775 : default_i_val=1)
354 25775 : CALL section_add_keyword(print_key, keyword)
355 25775 : CALL keyword_release(keyword)
356 25775 : CALL section_add_subsection(subsection, print_key)
357 25775 : CALL section_release(print_key)
358 :
359 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
360 : description="Controls the printing of basic iteration information during the SCF.", &
361 25775 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
362 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
363 : description="If the printkey is activated switches the printing of timings"// &
364 : " to cumulative (over the SCF).", &
365 25775 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
366 25775 : CALL section_add_keyword(print_key, keyword)
367 25775 : CALL keyword_release(keyword)
368 25775 : CALL section_add_subsection(subsection, print_key)
369 25775 : CALL section_release(print_key)
370 :
371 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
372 : description="Controls the printing of basic information during the SCF.", &
373 25775 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
374 25775 : CALL section_add_subsection(subsection, print_key)
375 25775 : CALL section_release(print_key)
376 :
377 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_ORTHONORMALITY", &
378 : description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
379 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
380 25775 : CALL section_add_subsection(subsection, print_key)
381 25775 : CALL section_release(print_key)
382 :
383 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MAGNITUDE", &
384 : description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
385 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
386 25775 : CALL section_add_subsection(subsection, print_key)
387 25775 : CALL section_release(print_key)
388 :
389 : CALL cp_print_key_section_create(print_key, __LOCATION__, "detailed_energy", &
390 : description="Controls the printing of detailed energy information.", &
391 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
392 25775 : CALL section_add_subsection(subsection, print_key)
393 25775 : CALL section_release(print_key)
394 :
395 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
396 : description="Controls the printing of DIIS information.", &
397 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
398 25775 : CALL section_add_subsection(subsection, print_key)
399 25775 : CALL section_release(print_key)
400 :
401 : CALL cp_print_key_section_create(print_key, __LOCATION__, "total_densities", &
402 : description="Controls the printing of total densities.", &
403 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
404 25775 : CALL section_add_subsection(subsection, print_key)
405 25775 : CALL section_release(print_key)
406 :
407 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Lanczos", &
408 : description="Controls the printing of information on Lanczos refinement iterations.", &
409 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
410 25775 : CALL section_add_subsection(subsection, print_key)
411 25775 : CALL section_release(print_key)
412 :
413 : CALL cp_print_key_section_create( &
414 : print_key, __LOCATION__, "DIAG_SUB_SCF", &
415 : description="Controls the printing of information on subspace diagonalization internal loop. ", &
416 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
417 25775 : CALL section_add_subsection(subsection, print_key)
418 25775 : CALL section_release(print_key)
419 :
420 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Davidson", &
421 : description="Controls the printing of information on Davidson iterations.", &
422 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
423 25775 : CALL section_add_subsection(subsection, print_key)
424 25775 : CALL section_release(print_key)
425 :
426 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FILTER_MATRIX", &
427 : description="Controls the printing of information on Filter Matrix method.", &
428 25775 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
429 25775 : CALL section_add_subsection(subsection, print_key)
430 25775 : CALL section_release(print_key)
431 :
432 : CALL keyword_create(keyword, __LOCATION__, name="DM_RESTART_WRITE", &
433 : description="Write the density matrix into a binary file at the end of the SCF.", &
434 25775 : usage="DM_RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
435 25775 : CALL section_add_keyword(subsection, keyword)
436 25775 : CALL keyword_release(keyword)
437 :
438 25775 : CALL section_add_subsection(section, subsection)
439 25775 : CALL section_release(subsection)
440 :
441 25775 : END SUBROUTINE create_scf_section
442 :
443 : ! **************************************************************************************************
444 : !> \brief creates the structure of the section with SCF parameters
445 : !> controlling an other loop
446 : !> \param section will contain the SCF section
447 : !> \author Joost VandeVondele [2006.03]
448 : ! **************************************************************************************************
449 36672 : SUBROUTINE create_outer_scf_section(section)
450 : TYPE(section_type), POINTER :: section
451 :
452 : TYPE(keyword_type), POINTER :: keyword
453 : TYPE(section_type), POINTER :: subsection
454 :
455 36672 : CPASSERT(.NOT. ASSOCIATED(section))
456 : CALL section_create(section, __LOCATION__, name="OUTER_SCF", &
457 : description="Controls an outer SCF loop, often used to stabilize difficult OT convergence, "// &
458 : "constraints, or other variables wrapped around the inner SCF cycle.", &
459 36672 : n_keywords=13, n_subsections=1, repeats=.FALSE.)
460 :
461 36672 : NULLIFY (keyword)
462 :
463 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
464 : description="Activates the outer SCF loop.", &
465 36672 : usage="&OUTER_SCF ON", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
466 36672 : CALL section_add_keyword(section, keyword)
467 36672 : CALL keyword_release(keyword)
468 :
469 : ! add CDFT_OPT section
470 36672 : NULLIFY (subsection)
471 36672 : CALL create_cdft_opt_section(subsection)
472 36672 : CALL section_add_subsection(section, subsection)
473 36672 : CALL section_release(subsection)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
476 : description="Specifies which kind of outer SCF should be employed", &
477 : usage="TYPE DDAPC_CONSTRAINT ", &
478 : default_i_val=outer_scf_none, &
479 : enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
480 : "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
481 : enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
482 : "Enforce a constraint on the S2, requires the corresponding section", &
483 : "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
484 : "are defined", &
485 : "Enforce a constraint on a generic CDFT weight population. "// &
486 : "Requires the corresponding section QS&CDFT"// &
487 : " which determines the type of weight used.", &
488 : "Do nothing in the outer loop, useful for resetting the inner loop,"), &
489 : enum_i_vals=[outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
490 36672 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none])
491 36672 : CALL section_add_keyword(section, keyword)
492 36672 : CALL keyword_release(keyword)
493 :
494 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
495 : description="Method used to bring the outer loop to a stationary point", &
496 : usage="OPTIMIZER SD", &
497 : default_i_val=outer_scf_optimizer_none, &
498 : enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
499 : enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
500 : "Uses a Direct Inversion in the Iterative Subspace method", &
501 : "Do nothing, useful only with the none type", &
502 : "Bisection of the gradient, useful for difficult one dimensional cases", &
503 : "Broyden's method. Variant defined in BROYDEN_TYPE.", &
504 : "Newton's method. Only compatible with CDFT constraints.", &
505 : "Secant method. Only for one dimensional cases. See Broyden for "// &
506 : "multidimensional cases.", &
507 : "Newton's method with backtracking line search to find the optimal step size. "// &
508 : "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
509 : "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
510 : "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
511 : "each iteration performs a full SCF calculation."), &
512 : enum_i_vals=[outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
513 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
514 : outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
515 36672 : outer_scf_optimizer_newton_ls])
516 36672 : CALL section_add_keyword(section, keyword)
517 36672 : CALL keyword_release(keyword)
518 :
519 : CALL keyword_create(keyword, __LOCATION__, name="BISECT_TRUST_COUNT", &
520 : description="Maximum number of times the same point will be used in bisection,"// &
521 : " a small number guards against the effect of wrongly converged states.", &
522 36672 : usage="BISECT_TRUST_COUNT 5", default_i_val=10)
523 36672 : CALL section_add_keyword(section, keyword)
524 36672 : CALL keyword_release(keyword)
525 :
526 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
527 : description="The target gradient of the outer SCF variables. "// &
528 : "Notice that the EPS_SCF of the inner loop also determines "// &
529 : "the value that can be reached in the outer loop, "// &
530 : "typically EPS_SCF of the outer loop must be smaller "// &
531 : "than or equal to EPS_SCF of the inner loop.", &
532 36672 : usage="EPS_SCF 1.0E-6 ", default_r_val=1.0E-5_dp)
533 36672 : CALL section_add_keyword(section, keyword)
534 36672 : CALL keyword_release(keyword)
535 :
536 : CALL keyword_create(keyword, __LOCATION__, name="DIIS_BUFFER_LENGTH", &
537 : description="Maximum number of DIIS vectors used ", &
538 36672 : usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
539 36672 : CALL section_add_keyword(section, keyword)
540 36672 : CALL keyword_release(keyword)
541 :
542 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
543 : description="Number of past states used in the extrapolation of the variables during e.g. MD", &
544 36672 : usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
545 36672 : CALL section_add_keyword(section, keyword)
546 36672 : CALL keyword_release(keyword)
547 :
548 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
549 : description="Maximum number of outer SCF loops.", &
550 36672 : usage="MAX_SCF 20", default_i_val=50)
551 36672 : CALL section_add_keyword(section, keyword)
552 36672 : CALL keyword_release(keyword)
553 :
554 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
555 : description="The initial step_size used in the optimizer (currently steepest descent). "// &
556 : "Note that in cases where a sadle point is sought for (constrained DFT),"// &
557 : " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
558 : "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
559 : "optimizer.", &
560 36672 : usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
561 36672 : CALL section_add_keyword(section, keyword)
562 36672 : CALL keyword_release(keyword)
563 :
564 36672 : END SUBROUTINE create_outer_scf_section
565 :
566 : ! **************************************************************************************************
567 : !> \brief makes the orbital transformation section
568 : !> \param section ...
569 : !> \param diagonalization ...
570 : !> \par History
571 : !> 11.2004 created [Joost VandeVondele]
572 : ! **************************************************************************************************
573 51550 : SUBROUTINE create_ot_section(section, diagonalization)
574 : TYPE(section_type), POINTER :: section
575 : LOGICAL, INTENT(IN), OPTIONAL :: diagonalization
576 :
577 : LOGICAL :: is_diagonalization
578 : TYPE(keyword_type), POINTER :: keyword
579 :
580 51550 : CPASSERT(.NOT. ASSOCIATED(section))
581 51550 : is_diagonalization = .FALSE.
582 51550 : IF (PRESENT(diagonalization)) is_diagonalization = diagonalization
583 25775 : IF (is_diagonalization) THEN
584 : CALL section_create(section, __LOCATION__, name="OT", &
585 : description="Configures OT as the iterative eigensolver selected by "// &
586 : "SCF%DIAGONALIZATION%ALGORITHM OT. The solver minimizes the trace of the "// &
587 : "requested orbital subspace for a fixed Kohn-Sham matrix. Orbital energies, "// &
588 : "occupations, smearing, density construction, and density mixing are handled "// &
589 : "afterwards by the parent DIAGONALIZATION SCF path.", &
590 : n_keywords=28, n_subsections=0, repeats=.FALSE., &
591 77325 : citations=[VandeVondele2003, Weber2008])
592 : ELSE
593 : CALL section_create(section, __LOCATION__, name="OT", &
594 : description="Sets the various options for the orbital transformation (OT) method. "// &
595 : "Default settings already provide an efficient, yet robust method. "// &
596 : "Most systems benefit from using the FULL_ALL preconditioner "// &
597 : "combined with a small value (0.001) of ENERGY_GAP. "// &
598 : "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
599 : "**Advantages:** "// &
600 : "It's fast, because no expensive diagonalisation is performed. "// &
601 : "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
602 : "**Disadvantages:** "// &
603 : "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
604 : "Metallic systems require a sufficiently large virtual orbital space and "// &
605 : "the coupled ROTATION and ENERGIES variables.", &
606 : n_keywords=28, n_subsections=0, repeats=.FALSE., &
607 77325 : citations=[VandeVondele2003, Weber2008])
608 : END IF
609 :
610 51550 : NULLIFY (keyword)
611 :
612 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
613 : description="controls the activation of the ot method", &
614 : usage="&OT T", &
615 : default_l_val=.FALSE., &
616 51550 : lone_keyword_l_val=.TRUE.)
617 51550 : CALL section_add_keyword(section, keyword)
618 51550 : CALL keyword_release(keyword)
619 :
620 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
621 : description="Algorithm to be used for OT", &
622 : usage="ALGORITHM STRICT", &
623 : default_i_val=ot_algo_taylor_or_diag, &
624 : enum_c_vals=s2a("STRICT", "IRAC"), &
625 : enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
626 : "Orbital Transformation based Iterative Refinement "// &
627 : "of the Approximative Congruence transformation (OT/IR)."), &
628 : enum_i_vals=[ot_algo_taylor_or_diag, ot_algo_irac], &
629 206200 : citations=[VandeVondele2003, VandeVondele2005a, Weber2008])
630 51550 : CALL section_add_keyword(section, keyword)
631 51550 : CALL keyword_release(keyword)
632 :
633 : CALL keyword_create(keyword, __LOCATION__, name="IRAC_DEGREE", &
634 : description="The refinement polynomial degree (2, 3 or 4).", &
635 : usage="IRAC_DEGREE 4", &
636 51550 : default_i_val=4)
637 51550 : CALL section_add_keyword(section, keyword)
638 51550 : CALL keyword_release(keyword)
639 :
640 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IRAC", &
641 : description="Maximum allowed refinement iteration.", &
642 : usage="MAX_IRAC 5", &
643 51550 : default_i_val=50)
644 51550 : CALL section_add_keyword(section, keyword)
645 51550 : CALL keyword_release(keyword)
646 :
647 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO_IRAC", &
648 : description="The orthogonality method.", &
649 : usage="ORTHO_IRAC POLY", &
650 : default_i_val=ot_chol_irac, &
651 : enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
652 : enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
653 51550 : enum_i_vals=[ot_chol_irac, ot_poly_irac, ot_lwdn_irac])
654 51550 : CALL section_add_keyword(section, keyword)
655 51550 : CALL keyword_release(keyword)
656 :
657 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_FILTER_MATRIX", &
658 : description="Sets the threshold for filtering the matrices.", &
659 : usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
660 51550 : default_r_val=0.0_dp)
661 51550 : CALL section_add_keyword(section, keyword)
662 51550 : CALL keyword_release(keyword)
663 :
664 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC", &
665 : description="Targeted accuracy during the refinement iteration.", &
666 : usage="EPS_IRAC 1.0E-5", &
667 51550 : default_r_val=1.0E-10_dp)
668 51550 : CALL section_add_keyword(section, keyword)
669 51550 : CALL keyword_release(keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_QUICK_EXIT", &
672 : description="Only one extra refinement iteration is "// &
673 : "done when the norm is below this value.", &
674 : usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
675 51550 : default_r_val=1.0E-5_dp)
676 51550 : CALL section_add_keyword(section, keyword)
677 51550 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_SWITCH", &
680 : description="The algorithm switches to the polynomial "// &
681 : "refinement when the norm is below this value.", &
682 : usage="EPS_IRAC_SWITCH 1.0E-3", &
683 51550 : default_r_val=1.0E-2_dp)
684 51550 : CALL section_add_keyword(section, keyword)
685 51550 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="ON_THE_FLY_LOC", &
688 : description="On the fly localization of the molecular orbitals. "// &
689 : "Can only be used with OT/IRAC.", &
690 : usage="ON_THE_FLY_LOC T", &
691 51550 : default_l_val=.FALSE.)
692 51550 : CALL section_add_keyword(section, keyword)
693 51550 : CALL keyword_release(keyword)
694 :
695 : CALL keyword_create( &
696 : keyword, __LOCATION__, name="MINIMIZER", &
697 : description="Minimizer to be used with the OT method", &
698 : usage="MINIMIZER DIIS", &
699 : default_i_val=ot_mini_cg, &
700 : enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN", "LBFGS"), &
701 : enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
702 : " The total energy should decrease at every OT CG step if the line search is appropriate.", &
703 : "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
704 : "Broyden mixing approximating the inverse Hessian", &
705 : "Limited-memory BFGS in the fixed OT product chart. The selected OT preconditioner is used"// &
706 : " as the initial inverse Hessian. The secant history is reset after a tenfold increase in"// &
707 : " the raw fixed-chart gradient norm. With OUTER_SCF, an explicit EPS_DIIS can switch later"// &
708 : " outer iterations to OT/DIIS. Available with ALGORITHM STRICT or IRAC."), &
709 51550 : enum_i_vals=[ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden, ot_mini_lbfgs])
710 51550 : CALL section_add_keyword(section, keyword)
711 51550 : CALL keyword_release(keyword)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="SAFE_DIIS", &
714 : variants=["SAFER_DIIS"], &
715 : description="Reject DIIS steps if they point away from the"// &
716 : " minimum, do SD in that case.", &
717 103100 : usage="SAFE_DIIS ON", default_l_val=.TRUE.)
718 51550 : CALL section_add_keyword(section, keyword)
719 51550 : CALL keyword_release(keyword)
720 :
721 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_DIIS", &
722 : description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
723 : " SCF cycles after a switch to DIIS (see eps_diis).", &
724 : usage="MAX_SCF_DIIS 20", &
725 51550 : default_i_val=0)
726 51550 : CALL section_add_keyword(section, keyword)
727 51550 : CALL keyword_release(keyword)
728 :
729 : CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", &
730 : variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN", "N_LBFGS"), &
731 : description="Number of history vectors to be used with DIIS, BROYDEN, or LBFGS", &
732 : usage="N_HISTORY_VEC 7", &
733 51550 : default_i_val=7)
734 51550 : CALL section_add_keyword(section, keyword)
735 51550 : CALL keyword_release(keyword)
736 :
737 : CALL keyword_create( &
738 : keyword, __LOCATION__, name="LBFGS_CURVATURE_TOL", &
739 : description="Minimum dimensionless relative curvature accepted for an LBFGS secant pair."// &
740 : " Values are restricted to the interval [0,1).", &
741 : usage="LBFGS_CURVATURE_TOL 1.0E-4", &
742 51550 : default_r_val=1.0E-4_dp)
743 51550 : CALL section_add_keyword(section, keyword)
744 51550 : CALL keyword_release(keyword)
745 :
746 : CALL keyword_create( &
747 : keyword, __LOCATION__, name="LBFGS_DAMPING", &
748 : description="Regularize weak or negative LBFGS curvature by the smallest shift of the"// &
749 : " gradient difference along the step that satisfies LBFGS_CURVATURE_TOL."// &
750 : " If disabled, such secant pairs are skipped.", &
751 : usage="LBFGS_DAMPING ON", &
752 : default_l_val=.TRUE., &
753 51550 : lone_keyword_l_val=.TRUE.)
754 51550 : CALL section_add_keyword(section, keyword)
755 51550 : CALL keyword_release(keyword)
756 :
757 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_BETA", &
758 : description="Underrelaxation for the broyden mixer", &
759 : usage="BROYDEN_BETA 0.9", &
760 51550 : default_r_val=0.9_dp)
761 51550 : CALL section_add_keyword(section, keyword)
762 51550 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_GAMMA", &
765 : description="Backtracking parameter", &
766 : usage="BROYDEN_GAMMA 0.5", &
767 51550 : default_r_val=0.5_dp)
768 51550 : CALL section_add_keyword(section, keyword)
769 51550 : CALL keyword_release(keyword)
770 :
771 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA", &
772 : description="Curvature of energy functional.", &
773 : usage="BROYDEN_SIGMA 0.25", &
774 51550 : default_r_val=0.25_dp)
775 51550 : CALL section_add_keyword(section, keyword)
776 51550 : CALL keyword_release(keyword)
777 :
778 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ETA", &
779 : description="Dampening of estimated energy curvature.", &
780 : usage="BROYDEN_ETA 0.7", &
781 51550 : default_r_val=0.7_dp)
782 51550 : CALL section_add_keyword(section, keyword)
783 51550 : CALL keyword_release(keyword)
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_OMEGA", &
786 : description="Growth limit of curvature.", &
787 : usage="BROYDEN_OMEGA 1.1", &
788 51550 : default_r_val=1.1_dp)
789 51550 : CALL section_add_keyword(section, keyword)
790 51550 : CALL keyword_release(keyword)
791 :
792 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_DECREASE", &
793 : description="Reduction of curvature on bad approximation.", &
794 : usage="BROYDEN_SIGMA_DECREASE 0.7", &
795 51550 : default_r_val=0.7_dp)
796 51550 : CALL section_add_keyword(section, keyword)
797 51550 : CALL keyword_release(keyword)
798 :
799 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_MIN", &
800 : description="Minimum adaptive curvature.", &
801 : usage="BROYDEN_SIGMA_MIN 0.05", &
802 51550 : default_r_val=0.05_dp)
803 51550 : CALL section_add_keyword(section, keyword)
804 51550 : CALL keyword_release(keyword)
805 :
806 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_FORGET_HISTORY", &
807 : description="Forget history on bad approximation", &
808 : usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.FALSE., &
809 51550 : lone_keyword_l_val=.TRUE.)
810 51550 : CALL section_add_keyword(section, keyword)
811 51550 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ADAPTIVE_SIGMA", &
814 : description="Enable adaptive curvature estimation", &
815 : usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.TRUE., &
816 51550 : lone_keyword_l_val=.TRUE.)
817 51550 : CALL section_add_keyword(section, keyword)
818 51550 : CALL keyword_release(keyword)
819 :
820 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ENABLE_FLIP", &
821 : description="Ensure positive definite update", &
822 : usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.TRUE., &
823 51550 : lone_keyword_l_val=.TRUE.)
824 51550 : CALL section_add_keyword(section, keyword)
825 51550 : CALL keyword_release(keyword)
826 :
827 : CALL keyword_create(keyword, __LOCATION__, name="LINESEARCH", &
828 : variants=["LINE_SEARCH"], &
829 : description="1D line search algorithm to be used with the OT minimizer,"// &
830 : " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
831 : " LINESEARCH GOLD should always find an electronic minimum."// &
832 : " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
833 : " in which successive OT CG steps do not decrease the total energy.", &
834 : usage="LINESEARCH GOLD", &
835 : default_i_val=ls_2pnt, &
836 : enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
837 : enum_desc=s2a("extrapolates usually based on 3 points, "// &
838 : "uses additional points on demand, very robust.", &
839 : "always take steps of fixed length", &
840 : "extrapolate based on 2 points", &
841 : "extrapolate based on 3 points", &
842 : "perform 1D golden section search of the minimum (very expensive)"), &
843 103100 : enum_i_vals=[ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold])
844 51550 : CALL section_add_keyword(section, keyword)
845 51550 : CALL keyword_release(keyword)
846 :
847 : CALL keyword_create( &
848 : keyword, __LOCATION__, name="STEPSIZE", &
849 : description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
850 : " or to improve the CG behavior in the first few steps."// &
851 : " The optimal value depends on the quality of the preconditioner."// &
852 : " A negative values leaves the choice to CP2K depending on the preconditioner.", &
853 : usage="STEPSIZE 0.4", &
854 51550 : default_r_val=-1.0_dp)
855 51550 : CALL section_add_keyword(section, keyword)
856 51550 : CALL keyword_release(keyword)
857 :
858 : CALL keyword_create(keyword, __LOCATION__, name="GOLD_TARGET", &
859 : description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
860 : usage="GOLD_TARGET 0.1", &
861 51550 : default_r_val=0.01_dp)
862 51550 : CALL section_add_keyword(section, keyword)
863 51550 : CALL keyword_release(keyword)
864 :
865 : CALL keyword_create( &
866 : keyword, __LOCATION__, name="PRECONDITIONER", &
867 : description="Type of preconditioner to be used with all minimization schemes. "// &
868 : "They differ in effectiveness, cost of construction, cost of application. "// &
869 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
870 : usage="PRECONDITIONER FULL_ALL", &
871 : default_i_val=ot_precond_full_kinetic, &
872 : enum_c_vals=s2a("FULL_ALL", "FERMI_LOW_RANK", "FULL_SINGLE_INVERSE", "FULL_SINGLE", &
873 : "FULL_KINETIC", "FULL_S_INVERSE", "NONE"), &
874 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
875 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
876 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
877 : "make_preconditioner would dominate the total computational cost.", &
878 : "Experimental rotationally covariant bounded spectral preconditioner. It applies an "// &
879 : "overlap-inverse base plus at most 48 complementary-state corrections relative to a "// &
880 : "common occupied reference level. Construction currently retains a full diagonalization. "// &
881 : "Application can be cheaper when the complementary space is larger than the retained rank.", &
882 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
883 : "but cheaper to construct, "// &
884 : "might be somewhat less robust. Recommended for large systems.", &
885 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
886 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
887 : "use for very large systems.", &
888 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
889 : "skip preconditioning"), &
890 : enum_i_vals=[ot_precond_full_all, ot_precond_fermi_low_rank, ot_precond_full_single_inverse, &
891 : ot_precond_full_single, ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none], &
892 206200 : citations=[VandeVondele2003, Weber2008, Schiffmann2015])
893 51550 : CALL section_add_keyword(section, keyword)
894 51550 : CALL keyword_release(keyword)
895 :
896 : CALL keyword_create( &
897 : keyword, __LOCATION__, name="FERMI_LOW_RANK_BASE", &
898 : description="Base operator used only with PRECONDITIONER FERMI_LOW_RANK. OVERLAP_INVERSE "// &
899 : "applies the exact dense inverse overlap. LATTICE_FFT projects the overlap onto translations "// &
900 : "of an explicitly replicated SUBSYS multiple unit cell, inverts its small reciprocal-space "// &
901 : "blocks, and applies the approximate inverse with lattice FFTs. The experimental FFT path is "// &
902 : "restricted to real Gamma-point OT calculations and is never selected automatically.", &
903 : usage="FERMI_LOW_RANK_BASE LATTICE_FFT", &
904 : default_i_val=ot_low_rank_base_overlap, &
905 : enum_c_vals=s2a("OVERLAP_INVERSE", "LATTICE_FFT"), &
906 : enum_desc=s2a("Exact dense inverse-overlap base", &
907 : "Approximate block-circulant inverse applied by lattice FFT"), &
908 51550 : enum_i_vals=[ot_low_rank_base_overlap, ot_low_rank_base_lattice_fft])
909 51550 : CALL section_add_keyword(section, keyword)
910 51550 : CALL keyword_release(keyword)
911 :
912 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
913 : description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
914 : "Options on the algorithm to be used.", &
915 : usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
916 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
917 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
918 : "Reduce is replaced by two restore", &
919 : "Restore uses operator multiply by inverse of the triangular matrix", &
920 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
921 51550 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
922 51550 : CALL section_add_keyword(section, keyword)
923 51550 : CALL keyword_release(keyword)
924 :
925 : CALL keyword_create( &
926 : keyword, __LOCATION__, name="PRECOND_SOLVER", &
927 : description="How the preconditioner is applied to the residual.", &
928 : usage="PRECOND_SOLVER DIRECT", &
929 : default_i_val=ot_precond_solver_default, &
930 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE", "CHEBYSHEV"), &
931 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
932 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
933 : "Cholesky decomposition followed by explicit inversion "// &
934 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
935 : "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
936 : "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
937 : "Applies a bounded Chebyshev approximation to the inverse using matrix products only "// &
938 : "(currently requires FULL_KINETIC)."), &
939 : enum_i_vals=[ot_precond_solver_default, &
940 : ot_precond_solver_direct, &
941 : ot_precond_solver_inv_chol, &
942 : ot_precond_solver_update, &
943 51550 : ot_precond_solver_chebyshev])
944 51550 : CALL section_add_keyword(section, keyword)
945 51550 : CALL keyword_release(keyword)
946 :
947 : CALL keyword_create( &
948 : keyword, __LOCATION__, name="CHEBYSHEV_DEGREE", &
949 : description="Polynomial degree of the positive Chebyshev semi-iterative inverse used by "// &
950 : "PRECOND_SOLVER CHEBYSHEV.", &
951 : usage="CHEBYSHEV_DEGREE 8", &
952 51550 : default_i_val=8)
953 51550 : CALL section_add_keyword(section, keyword)
954 51550 : CALL keyword_release(keyword)
955 :
956 : CALL keyword_create( &
957 : keyword, __LOCATION__, name="ENERGY_GAP", &
958 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
959 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
960 : "of the gap (can be a small number, e.g. 0.002)."// &
961 : " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
962 : " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
963 : " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
964 : usage="ENERGY_GAP 0.001", &
965 51550 : default_r_val=-1.0_dp)
966 51550 : CALL section_add_keyword(section, keyword)
967 51550 : CALL keyword_release(keyword)
968 :
969 : CALL keyword_create( &
970 : keyword, __LOCATION__, name="EPS_TAYLOR", &
971 : variants=["EPSTAYLOR"], &
972 : description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
973 : usage="EPS_TAYLOR 1.0E-15", &
974 103100 : default_r_val=1.0E-16_dp)
975 51550 : CALL section_add_keyword(section, keyword)
976 51550 : CALL keyword_release(keyword)
977 :
978 : CALL keyword_create( &
979 : keyword, __LOCATION__, name="MAX_TAYLOR", &
980 : description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
981 : " a slightly higher order could sometimes result in a small speedup.", &
982 : usage="MAX_TAYLOR 5", &
983 51550 : default_i_val=4)
984 51550 : CALL section_add_keyword(section, keyword)
985 51550 : CALL keyword_release(keyword)
986 :
987 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION", &
988 : description="Introduce additional variables so that rotations of the occupied"// &
989 : " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
990 : " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
991 : " or fractional occupations. This variable is not used by DIAGONALIZATION%OT, "// &
992 : "which canonicalizes the converged eigenspace explicitly.", &
993 : usage="ROTATION", lone_keyword_l_val=.TRUE., &
994 51550 : default_l_val=.FALSE.)
995 51550 : CALL section_add_keyword(section, keyword)
996 51550 : CALL keyword_release(keyword)
997 :
998 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
999 : description="Optimize auxiliary orbital energies for Mermin smearing in direct SCF%OT "// &
1000 : "(requires ROTATION and smearing to be active). DIAGONALIZATION%OT obtains "// &
1001 : "orbital energies by canonicalizing its converged eigenspace instead.", &
1002 : usage="ENERGIES", lone_keyword_l_val=.TRUE., &
1003 51550 : default_l_val=.FALSE.)
1004 51550 : CALL section_add_keyword(section, keyword)
1005 51550 : CALL keyword_release(keyword)
1006 :
1007 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_PRECONDITIONER", &
1008 : description="Augment the direct SCF%OT orbital metric with coupled fixed-N "// &
1009 : "occupation response. This augments the independently selected orbital "// &
1010 : "preconditioner. It is not used by DIAGONALIZATION%OT, where occupations are "// &
1011 : "assigned after the eigensolver has converged.", &
1012 : usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.TRUE., &
1013 51550 : default_l_val=.FALSE.)
1014 51550 : CALL section_add_keyword(section, keyword)
1015 51550 : CALL keyword_release(keyword)
1016 :
1017 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY", &
1018 : description="Add a non-diagonal auxiliary-energy penalty in direct SCF%OT. "// &
1019 : "It is not used by DIAGONALIZATION%OT.", &
1020 : usage="NONDIAG_ENERGY", lone_keyword_l_val=.TRUE., &
1021 51550 : default_l_val=.FALSE.)
1022 51550 : CALL section_add_keyword(section, keyword)
1023 51550 : CALL keyword_release(keyword)
1024 :
1025 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY_STRENGTH", &
1026 : description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
1027 51550 : usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
1028 51550 : CALL section_add_keyword(section, keyword)
1029 51550 : CALL keyword_release(keyword)
1030 :
1031 51550 : END SUBROUTINE create_ot_section
1032 :
1033 : ! **************************************************************************************************
1034 : !> \brief creates the ADIIS section
1035 : !> \param section ...
1036 : ! **************************************************************************************************
1037 25775 : SUBROUTINE create_adiis_section(section)
1038 : TYPE(section_type), POINTER :: section
1039 :
1040 : TYPE(keyword_type), POINTER :: keyword
1041 :
1042 25775 : CPASSERT(.NOT. ASSOCIATED(section))
1043 : CALL section_create(section, __LOCATION__, name="ADIIS", &
1044 : description="Parameters for the ADIIS SCF update method.", &
1045 25775 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
1046 :
1047 25775 : NULLIFY (keyword)
1048 : CALL keyword_create(keyword, __LOCATION__, name="MAX_HISTORY", &
1049 : description="Maximum number of paired density/Fock states retained by ADIIS. "// &
1050 : "Histories up to 12 use exact active-face enumeration; larger histories use "// &
1051 : "deterministic pairwise simplex minimization.", &
1052 25775 : usage="MAX_HISTORY 7", default_i_val=16)
1053 25775 : CALL section_add_keyword(section, keyword)
1054 25775 : CALL keyword_release(keyword)
1055 :
1056 : CALL keyword_create(keyword, __LOCATION__, name="ODA", &
1057 : description="Enable safeguarded optimal damping of raw Roothaan steps used to initialize "// &
1058 : "or globalize ADIIS. "// &
1059 : "ODA supports STANDARD diagonalization, including k-point calculations. "// &
1060 : "It is disabled with a warning when HF%ACE is active. "// &
1061 : "Smearing remains unsupported for ADIIS and ODA.", &
1062 25775 : usage="ODA T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1063 25775 : CALL section_add_keyword(section, keyword)
1064 25775 : CALL keyword_release(keyword)
1065 :
1066 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE", &
1067 : description="Print per-iteration ADIIS and ODA diagnostic metrics.", &
1068 25775 : usage="VERBOSE", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
1069 25775 : CALL section_add_keyword(section, keyword)
1070 25775 : CALL keyword_release(keyword)
1071 :
1072 25775 : END SUBROUTINE create_adiis_section
1073 :
1074 : ! **************************************************************************************************
1075 : !> \brief creates the diagonalization section
1076 : !> \param section ...
1077 : !> \par History
1078 : !> 10.2008 created [JGH]
1079 : ! **************************************************************************************************
1080 25775 : SUBROUTINE create_diagonalization_section(section)
1081 : TYPE(section_type), POINTER :: section
1082 :
1083 : TYPE(keyword_type), POINTER :: keyword
1084 : TYPE(section_type), POINTER :: subsection
1085 :
1086 25775 : CPASSERT(.NOT. ASSOCIATED(section))
1087 : CALL section_create(section, __LOCATION__, name="DIAGONALIZATION", &
1088 : description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
1089 25775 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
1090 :
1091 25775 : NULLIFY (keyword)
1092 :
1093 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1094 : description="controls the activation of the diagonalization method", &
1095 : usage="&DIAGONALIZATION T", &
1096 : default_l_val=.FALSE., &
1097 25775 : lone_keyword_l_val=.TRUE.)
1098 25775 : CALL section_add_keyword(section, keyword)
1099 25775 : CALL keyword_release(keyword)
1100 :
1101 : CALL keyword_create(keyword, __LOCATION__, name="UPDATE_METHOD", &
1102 : description="Selects the SCF update method used with diagonalization. MIXING uses "// &
1103 : "the existing density-mixing and DIIS workflow; ADIIS uses augmented-DIIS "// &
1104 : "Fock-space interpolation and accepts the diagonalized density directly.", &
1105 : usage="UPDATE_METHOD ADIIS", default_i_val=diag_update_method_mixing, &
1106 : enum_c_vals=s2a("MIXING", "ADIIS"), &
1107 : enum_desc=s2a("Use the existing density-mixing SCF workflow", &
1108 : "Use augmented-DIIS Fock-space interpolation"), &
1109 : enum_i_vals=[diag_update_method_mixing, diag_update_method_adiis], &
1110 51550 : citations=[Hu2010])
1111 25775 : CALL section_add_keyword(section, keyword)
1112 25775 : CALL keyword_release(keyword)
1113 :
1114 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
1115 : description="Algorithm to be used for diagonalization", &
1116 : usage="ALGORITHM STANDARD", &
1117 : default_i_val=diag_standard, &
1118 : enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
1119 : enum_desc=s2a("AO-basis Kohn-Sham diagonalization using LAPACK-compatible methods"// &
1120 : " or a late-SCF Jacobi sweep.", &
1121 : "Iterative diagonalization using OT method", &
1122 : "Block Krylov-space approach to self-consistent diagonalisation", &
1123 : "Preconditioned blocked Davidson", &
1124 : "Filter matrix diagonalization"), &
1125 : enum_i_vals=[diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
1126 25775 : diag_filter_matrix])
1127 25775 : CALL section_add_keyword(section, keyword)
1128 25775 : CALL keyword_release(keyword)
1129 :
1130 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_THRESHOLD", &
1131 : description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
1132 : usage="JACOBI_THRESHOLD 1.0E-6", &
1133 : default_r_val=1.0E-7_dp, &
1134 51550 : citations=[Stewart1982])
1135 25775 : CALL section_add_keyword(section, keyword)
1136 25775 : CALL keyword_release(keyword)
1137 :
1138 : CALL keyword_create(keyword, __LOCATION__, name="EPS_JACOBI", &
1139 : description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
1140 : "method using Jacobi rotations is activated. This method is much faster than a "// &
1141 : "real diagonalization and it is even speeding up while achieving full convergence. "// &
1142 : "However, it needs a pre-converged wavefunction obtained by at least one real "// &
1143 : "diagonalization which is further optimized while keeping the original eigenvalue "// &
1144 : "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
1145 : "up calculations for large systems e.g. using a semi-empirical method.", &
1146 : usage="EPS_JACOBI 1.0E-5", &
1147 : default_r_val=0.0_dp, &
1148 51550 : citations=[Stewart1982])
1149 25775 : CALL section_add_keyword(section, keyword)
1150 25775 : CALL keyword_release(keyword)
1151 :
1152 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT", &
1153 : description="Tolerance of the iterative diagonalization relative to the current SCF convergence. "// &
1154 : "A positive value makes the inner tolerance the looser of EPS_ITER and this factor "// &
1155 : "times the SCF error: loose while the density is far from self-consistency, "// &
1156 : "tightening as the SCF converges. The value 0 disables the tracking.", &
1157 : usage="EPS_ADAPT 0.01", &
1158 25775 : default_r_val=0._dp)
1159 25775 : CALL section_add_keyword(section, keyword)
1160 25775 : CALL keyword_release(keyword)
1161 :
1162 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1163 : description="Maximum number of iterations in iterative diagonalization", &
1164 : usage="MAX_ITER 20", &
1165 25775 : default_i_val=2)
1166 25775 : CALL section_add_keyword(section, keyword)
1167 25775 : CALL keyword_release(keyword)
1168 :
1169 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1170 : description="Required accuracy in iterative diagonalization", &
1171 : usage="EPS_ITER 1.e-8", &
1172 25775 : default_r_val=1.e-8_dp)
1173 25775 : CALL section_add_keyword(section, keyword)
1174 25775 : CALL keyword_release(keyword)
1175 :
1176 25775 : NULLIFY (subsection)
1177 25775 : CALL create_ot_section(subsection, diagonalization=.TRUE.)
1178 25775 : CALL section_add_subsection(section, subsection)
1179 25775 : CALL section_release(subsection)
1180 :
1181 25775 : NULLIFY (subsection)
1182 25775 : CALL create_krylov_section(subsection)
1183 25775 : CALL section_add_subsection(section, subsection)
1184 25775 : CALL section_release(subsection)
1185 :
1186 25775 : NULLIFY (subsection)
1187 25775 : CALL create_diag_subspace_section(subsection)
1188 25775 : CALL section_add_subsection(section, subsection)
1189 25775 : CALL section_release(subsection)
1190 :
1191 25775 : NULLIFY (subsection)
1192 25775 : CALL create_davidson_section(subsection)
1193 25775 : CALL section_add_subsection(section, subsection)
1194 25775 : CALL section_release(subsection)
1195 :
1196 25775 : NULLIFY (subsection)
1197 25775 : CALL create_filtermatrix_section(subsection)
1198 25775 : CALL section_add_subsection(section, subsection)
1199 25775 : CALL section_release(subsection)
1200 :
1201 25775 : END SUBROUTINE create_diagonalization_section
1202 :
1203 : ! **************************************************************************************************
1204 : !> \brief ...
1205 : !> \param section ...
1206 : ! **************************************************************************************************
1207 25775 : SUBROUTINE create_davidson_section(section)
1208 : TYPE(section_type), POINTER :: section
1209 :
1210 : TYPE(keyword_type), POINTER :: keyword
1211 :
1212 25775 : CPASSERT(.NOT. ASSOCIATED(section))
1213 : CALL section_create(section, __LOCATION__, name="DAVIDSON", &
1214 : description="Settings of the blocked Davidson iterative diagonalization. "// &
1215 : "Also available at symmetry-reduced complex k points.", &
1216 : n_keywords=2, n_subsections=0, repeats=.FALSE., &
1217 77325 : citations=[Blaha2010, KresseFurthmueller1996])
1218 :
1219 25775 : NULLIFY (keyword)
1220 :
1221 : CALL keyword_create( &
1222 : keyword, __LOCATION__, name="PRECONDITIONER", &
1223 : description="Type of preconditioner to be used with all minimization schemes. "// &
1224 : "With k points, all preconditioners except NONE use the complex "// &
1225 : "k-point preconditioners.", &
1226 : usage="PRECONDITIONER FULL_ALL", &
1227 : default_i_val=ot_precond_full_all, &
1228 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_KINETIC", "FULL_S_INVERSE", "NONE"), &
1229 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1230 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1231 : "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1232 : "Preconditioner based on the kinetic energy matrix", &
1233 : "Preconditioner based on the overlap matrix", &
1234 : "skip preconditioning"), &
1235 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_kinetic, &
1236 : ot_precond_s_inverse, ot_precond_none], &
1237 51550 : citations=[VandeVondele2003])
1238 25775 : CALL section_add_keyword(section, keyword)
1239 25775 : CALL keyword_release(keyword)
1240 :
1241 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_SOLVER", &
1242 : description="How the preconditioner is applied to the residual.", &
1243 : usage="PRECOND_SOLVER DIRECT", &
1244 : default_i_val=ot_precond_solver_default, &
1245 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1246 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1247 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1248 : "Cholesky decomposition followed by explicit inversion "// &
1249 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1250 : enum_i_vals=[ot_precond_solver_default, &
1251 : ot_precond_solver_direct, &
1252 25775 : ot_precond_solver_inv_chol])
1253 25775 : CALL section_add_keyword(section, keyword)
1254 25775 : CALL keyword_release(keyword)
1255 :
1256 : CALL keyword_create( &
1257 : keyword, __LOCATION__, name="ENERGY_GAP", &
1258 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1259 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1260 : "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1261 : " will tame the preconditioner in case of poor initial guesses.", &
1262 : usage="ENERGY_GAP 0.001", &
1263 25775 : default_r_val=0.2_dp)
1264 25775 : CALL section_add_keyword(section, keyword)
1265 25775 : CALL keyword_release(keyword)
1266 :
1267 : CALL keyword_create(keyword, __LOCATION__, name="NEW_PREC_EACH", &
1268 : description="Number of SCF iterations after which a new Preconditioner is computed", &
1269 25775 : usage="NEW_PREC_EACH 10", default_i_val=20)
1270 25775 : CALL section_add_keyword(section, keyword)
1271 25775 : CALL keyword_release(keyword)
1272 :
1273 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_PREC", &
1274 : description="First SCF iteration at which a Preconditioner is employed. "// &
1275 : "With k points the first build waits until after the cold start, whatever lower value is set. "// &
1276 : "The preconditioner makers read the MO coefficients, and only the cold start fills them.", &
1277 25775 : usage="FIRST_PREC 1", default_i_val=1)
1278 25775 : CALL section_add_keyword(section, keyword)
1279 25775 : CALL keyword_release(keyword)
1280 :
1281 : CALL keyword_create(keyword, __LOCATION__, name="CONV_MOS_PERCENT", &
1282 : description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1283 : " before the SCF iteration is completed and a new Hamiltonian is computed", &
1284 25775 : usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1285 25775 : CALL section_add_keyword(section, keyword)
1286 25775 : CALL keyword_release(keyword)
1287 :
1288 : CALL keyword_create(keyword, __LOCATION__, name="NOISE_SCALE", &
1289 : description="Divisor that maps the SCF mixing error onto the adaptive Davidson tolerance. "// &
1290 : "The inner tolerance tracks EPS_ADAPT times the mixing error divided by this value. "// &
1291 : "The value approximates how much the per-column residuals amplify the density mixing error. "// &
1292 : "A measured amplification on a smeared slab is 20. Increase the value for looser tracking. "// &
1293 : "Only used with EPS_ADAPT.", &
1294 25775 : usage="NOISE_SCALE 100", default_r_val=100.0_dp)
1295 25775 : CALL section_add_keyword(section, keyword)
1296 25775 : CALL keyword_release(keyword)
1297 :
1298 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE_MOS", &
1299 : description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices. "// &
1300 : "Not used with k points.", &
1301 : usage="SPARSE_MOS", default_l_val=.TRUE., &
1302 25775 : lone_keyword_l_val=.TRUE.)
1303 25775 : CALL section_add_keyword(section, keyword)
1304 25775 : CALL keyword_release(keyword)
1305 :
1306 25775 : END SUBROUTINE create_davidson_section
1307 :
1308 : ! **************************************************************************************************
1309 : !> \brief ...
1310 : !> \param section ...
1311 : ! **************************************************************************************************
1312 25775 : SUBROUTINE create_krylov_section(section)
1313 : TYPE(section_type), POINTER :: section
1314 :
1315 : TYPE(keyword_type), POINTER :: keyword
1316 :
1317 25775 : CPASSERT(.NOT. ASSOCIATED(section))
1318 : CALL section_create(section, __LOCATION__, name="KRYLOV", &
1319 : description=" ", &
1320 25775 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1321 :
1322 25775 : NULLIFY (keyword)
1323 :
1324 : CALL keyword_create(keyword, __LOCATION__, name="NKRYLOV", &
1325 : description="Dimension of the Krylov space used for the Lanczos refinement", &
1326 : usage="NKRYLOV 20", &
1327 25775 : default_i_val=4)
1328 25775 : CALL section_add_keyword(section, keyword)
1329 25775 : CALL keyword_release(keyword)
1330 :
1331 : CALL keyword_create(keyword, __LOCATION__, name="NBLOCK", &
1332 : description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1333 : usage="NBLOCK 1", &
1334 25775 : default_i_val=32)
1335 25775 : CALL section_add_keyword(section, keyword)
1336 25775 : CALL keyword_release(keyword)
1337 :
1338 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KRYLOV", &
1339 : description="Convergence criterion for the MOs", &
1340 : usage="EPS_KRYLOV 0.00001", &
1341 25775 : default_r_val=0.0000001_dp)
1342 25775 : CALL section_add_keyword(section, keyword)
1343 25775 : CALL keyword_release(keyword)
1344 :
1345 : CALL keyword_create(keyword, __LOCATION__, name="EPS_STD_DIAG", &
1346 : description="Level of convergence to be reached before starting the Lanczos procedure."// &
1347 : " Above this threshold a standard diagonalization method is used."// &
1348 : " If negative Lanczos is started at the first iteration", &
1349 : usage="EPS_STD_DIAG 0.001", &
1350 25775 : default_r_val=-1.0_dp)
1351 25775 : CALL section_add_keyword(section, keyword)
1352 25775 : CALL keyword_release(keyword)
1353 :
1354 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_MOS_CONV", &
1355 : description="This requires to check the convergence of MOS also when standard "// &
1356 : "diagonalization steps are performed, if the block krylov approach is active.", &
1357 : usage="CHECK_MOS_CONV T", &
1358 : default_l_val=.FALSE., &
1359 25775 : lone_keyword_l_val=.TRUE.)
1360 25775 : CALL section_add_keyword(section, keyword)
1361 25775 : CALL keyword_release(keyword)
1362 :
1363 25775 : END SUBROUTINE create_krylov_section
1364 :
1365 : ! **************************************************************************************************
1366 : !> \brief ...
1367 : !> \param section ...
1368 : ! **************************************************************************************************
1369 25775 : SUBROUTINE create_diag_subspace_section(section)
1370 : TYPE(section_type), POINTER :: section
1371 :
1372 : TYPE(keyword_type), POINTER :: keyword
1373 : TYPE(section_type), POINTER :: subsection
1374 :
1375 25775 : CPASSERT(.NOT. ASSOCIATED(section))
1376 : CALL section_create(section, __LOCATION__, name="DIAG_SUB_SCF", &
1377 : description="Activation of self-consistenf subspace refinement by diagonalization "// &
1378 : "of H by adjusting the occupation but keeping the MOS unchanged.", &
1379 25775 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
1380 :
1381 25775 : NULLIFY (keyword, subsection)
1382 :
1383 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1384 : description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1385 : usage="&DIAG_SUB_SCF T", &
1386 : default_l_val=.FALSE., &
1387 25775 : lone_keyword_l_val=.TRUE.)
1388 25775 : CALL section_add_keyword(section, keyword)
1389 25775 : CALL keyword_release(keyword)
1390 :
1391 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1392 : description="Maximum number of iterations for the SCF inner loop", &
1393 : usage="MAX_ITER 20", &
1394 25775 : default_i_val=2)
1395 25775 : CALL section_add_keyword(section, keyword)
1396 25775 : CALL keyword_release(keyword)
1397 :
1398 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ENE", &
1399 : description="Required energy accuracy for convergence of subspace diagonalization", &
1400 : usage="EPS_ENE 1.e-8", &
1401 25775 : default_r_val=1.e-4_dp)
1402 25775 : CALL section_add_keyword(section, keyword)
1403 25775 : CALL keyword_release(keyword)
1404 :
1405 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT_SCF", &
1406 : description="Required density matrix accuracy as compared to current SCF convergence", &
1407 : usage="EPS_ADAPT_SCF 1.e-1", &
1408 25775 : default_r_val=1._dp)
1409 25775 : CALL section_add_keyword(section, keyword)
1410 25775 : CALL keyword_release(keyword)
1411 :
1412 : CALL keyword_create( &
1413 : keyword, __LOCATION__, name="EPS_SKIP_SUB_DIAG", &
1414 : description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1415 : " Above this threshold only the outer diagonalization method is used."// &
1416 : " If negative the subspace rotation is started at the first iteration", &
1417 : usage="EPS_SKIP_SUB_DIAG 0.001", &
1418 25775 : default_r_val=-1.0_dp)
1419 25775 : CALL section_add_keyword(section, keyword)
1420 25775 : CALL keyword_release(keyword)
1421 :
1422 25775 : CALL create_mixing_section(subsection)
1423 25775 : CALL section_add_subsection(section, subsection)
1424 25775 : CALL section_release(subsection)
1425 25775 : END SUBROUTINE create_diag_subspace_section
1426 :
1427 : ! **************************************************************************************************
1428 : !> \brief Create CP2K input section for the smearing of occupation numbers
1429 : !> \param section ...
1430 : !> \date 27.08.2008
1431 : !> \author Matthias Krack (MK)
1432 : !> \version 1.0
1433 : ! **************************************************************************************************
1434 25775 : SUBROUTINE create_smear_section(section)
1435 :
1436 : TYPE(section_type), POINTER :: section
1437 :
1438 : TYPE(keyword_type), POINTER :: keyword
1439 :
1440 25775 : CPASSERT(.NOT. ASSOCIATED(section))
1441 :
1442 : CALL section_create(section, __LOCATION__, &
1443 : name="SMEAR", &
1444 : description="Controls smearing of MO occupation numbers for systems with small or zero gaps.", &
1445 : n_keywords=6, &
1446 : n_subsections=0, &
1447 25775 : repeats=.FALSE.)
1448 :
1449 25775 : NULLIFY (keyword)
1450 :
1451 : CALL keyword_create(keyword, __LOCATION__, &
1452 : name="_SECTION_PARAMETERS_", &
1453 : description="Controls the activation of smearing", &
1454 : usage="&SMEAR ON", &
1455 : default_l_val=.FALSE., &
1456 25775 : lone_keyword_l_val=.TRUE.)
1457 25775 : CALL section_add_keyword(section, keyword)
1458 25775 : CALL keyword_release(keyword)
1459 :
1460 : CALL keyword_create(keyword, __LOCATION__, &
1461 : name="METHOD", &
1462 : description="Selects the smearing method to apply.", &
1463 : usage="METHOD Fermi_Dirac", &
1464 : default_i_val=smear_gaussian, &
1465 : enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST", "GAUSSIAN", &
1466 : "METHFESSEL_PAXTON", "MARZARI_VANDERBILT"), &
1467 : enum_i_vals=[smear_fermi_dirac, smear_energy_window, smear_list, &
1468 : smear_gaussian, smear_mp, smear_mv], &
1469 : enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE. "// &
1470 : "Use this method if the temperature equivalence is important for you, "// &
1471 : "e.g. if you want to compute some properties based on the occupations. "// &
1472 : "If you use this method without interest in electronic temperature, "// &
1473 : "it's suggested to use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
1474 : "to ELECTRONIC_TEMPERATURE = 0. Note the forces and stress are consistent "// &
1475 : "with the free energy and not with the extrapolated energy.", &
1476 : "Energy window defined by the keyword WINDOW_SIZE.", &
1477 : "Use a fixed list of occupations.", &
1478 : "Gaussian broadening with width SIGMA; should work well in most cases. "// &
1479 : "With this method you have to use extrapolated results from finite "// &
1480 : "SIGMA results to SIGMA = 0, but usually this value would not be quite "// &
1481 : "accurate without systematically reducing SIGMA. Note the forces and stress "// &
1482 : "are consistent with the free energy and not with the extrapolated energy.", &
1483 : "First-order Methfessel-Paxton distribution with width SIGMA. Don't "// &
1484 : "use it for semiconductors and insulators because the partial "// &
1485 : "occupancies can be unphysical and thus lead to wrong results.", &
1486 25775 : "Marzari-Vanderbilt cold smearing with width SIGMA."))
1487 25775 : CALL section_add_keyword(section, keyword)
1488 25775 : CALL keyword_release(keyword)
1489 :
1490 : CALL keyword_create(keyword, __LOCATION__, &
1491 : name="LIST", &
1492 : description="A list of fractional occupations to use. Must match the number of states "// &
1493 : "and sum up to the correct number of electrons", &
1494 : repeats=.FALSE., &
1495 : n_var=-1, &
1496 : type_of_var=real_t, &
1497 25775 : usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1498 25775 : CALL section_add_keyword(section, keyword)
1499 25775 : CALL keyword_release(keyword)
1500 :
1501 : CALL keyword_create(keyword, __LOCATION__, &
1502 : name="ELECTRONIC_TEMPERATURE", &
1503 : variants=s2a("ELEC_TEMP", "TELEC"), &
1504 : description="Electronic temperature used for Fermi-Dirac smearing.", &
1505 : repeats=.FALSE., &
1506 : n_var=1, &
1507 : type_of_var=real_t, &
1508 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1509 : unit_str="K", &
1510 25775 : usage="ELECTRONIC_TEMPERATURE [K] 300")
1511 25775 : CALL section_add_keyword(section, keyword)
1512 25775 : CALL keyword_release(keyword)
1513 :
1514 : CALL keyword_create(keyword, __LOCATION__, &
1515 : name="EPS_FERMI_DIRAC", &
1516 : description="Accuracy checks on occupation numbers use this as a tolerance", &
1517 : repeats=.FALSE., &
1518 : n_var=1, &
1519 : type_of_var=real_t, &
1520 : default_r_val=1.0E-10_dp, &
1521 25775 : usage="EPS_FERMI_DIRAC 1.0E-6")
1522 25775 : CALL section_add_keyword(section, keyword)
1523 25775 : CALL keyword_release(keyword)
1524 :
1525 : CALL keyword_create(keyword, __LOCATION__, &
1526 : name="SIGMA", &
1527 : description="Smearing width sigma (in energy units) in the case of "// &
1528 : "Gaussian, Methfessel-Paxton or Marzari-Vanderbilt smearing.", &
1529 : repeats=.FALSE., &
1530 : n_var=1, &
1531 : type_of_var=real_t, &
1532 : default_r_val=0.002_dp, &
1533 : unit_str="au_e", &
1534 25775 : usage="SIGMA [eV] 0.2")
1535 25775 : CALL section_add_keyword(section, keyword)
1536 25775 : CALL keyword_release(keyword)
1537 :
1538 : CALL keyword_create(keyword, __LOCATION__, &
1539 : name="WINDOW_SIZE", &
1540 : description="Size of the energy window centred at the Fermi level", &
1541 : repeats=.FALSE., &
1542 : n_var=1, &
1543 : type_of_var=real_t, &
1544 : default_r_val=0.0_dp, &
1545 : unit_str="au_e", &
1546 25775 : usage="WINDOW_SIZE [eV] 0.3")
1547 25775 : CALL section_add_keyword(section, keyword)
1548 25775 : CALL keyword_release(keyword)
1549 :
1550 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MAGNETIC_MOMENT", &
1551 : description="Imposed difference between the numbers of electrons of spin up "// &
1552 : "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1553 : "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1554 : "number of spin up and spin down electrons.", &
1555 : repeats=.FALSE., &
1556 : n_var=1, &
1557 : type_of_var=real_t, &
1558 : default_r_val=-100.0_dp, &
1559 25775 : usage="FIXED_MAGNETIC_MOMENT 1.5")
1560 25775 : CALL section_add_keyword(section, keyword)
1561 25775 : CALL keyword_release(keyword)
1562 :
1563 25775 : END SUBROUTINE create_smear_section
1564 :
1565 : ! **************************************************************************************************
1566 : !> \brief Creates the input section for defining CDFT constraints.
1567 : !> \param section the section to create
1568 : ! **************************************************************************************************
1569 10897 : SUBROUTINE create_cdft_control_section(section)
1570 : TYPE(section_type), POINTER :: section
1571 :
1572 : TYPE(keyword_type), POINTER :: keyword
1573 : TYPE(section_type), POINTER :: group_section, print_key, subsection
1574 :
1575 10897 : NULLIFY (keyword, subsection, group_section, print_key)
1576 :
1577 10897 : CPASSERT(.NOT. ASSOCIATED(section))
1578 : CALL section_create(section, __LOCATION__, name="CDFT", &
1579 : description="Parameters needed to set up a constrained DFT calculation."// &
1580 : " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1581 : " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1582 : " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1583 : " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1584 32691 : repeats=.FALSE., citations=[Holmberg2017, Holmberg2018])
1585 :
1586 10897 : NULLIFY (subsection, keyword)
1587 10897 : CALL create_outer_scf_section(subsection)
1588 10897 : CALL section_add_subsection(section, subsection)
1589 10897 : CALL section_release(subsection)
1590 :
1591 10897 : CALL create_becke_constraint_section(subsection)
1592 10897 : CALL section_add_subsection(section, subsection)
1593 10897 : CALL section_release(subsection)
1594 :
1595 10897 : CALL create_hirshfeld_constraint_section(subsection)
1596 10897 : CALL section_add_subsection(section, subsection)
1597 10897 : CALL section_release(subsection)
1598 :
1599 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1600 : description="Specifies the type of constraint used.", &
1601 : usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1602 : enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1603 : enum_i_vals=[outer_scf_none, outer_scf_hirshfeld_constraint, &
1604 : outer_scf_becke_constraint], &
1605 : enum_desc=s2a("No constraint (disables section).", &
1606 : "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1607 : "Requires corresponding section. Not as extensively tested.", &
1608 : "Becke constraint. Requires corresponding section."), &
1609 : citations=[Becke1988b], &
1610 21794 : default_i_val=outer_scf_none)
1611 10897 : CALL section_add_keyword(section, keyword)
1612 10897 : CALL keyword_release(keyword)
1613 :
1614 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1615 : description="Constraint force constants (Lagrange multipliers). "// &
1616 : "Give one value per constraint group.", &
1617 : type_of_var=real_t, n_var=-1, &
1618 10897 : default_r_val=0.0_dp)
1619 10897 : CALL section_add_keyword(section, keyword)
1620 10897 : CALL keyword_release(keyword)
1621 :
1622 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
1623 : description="Constraint target values. Give one value per constraint group. "// &
1624 : "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1625 : "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1626 : "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1627 : "Note that core charges are not subtracted from the target value.", &
1628 : usage="TARGET {real}", repeats=.FALSE., &
1629 : type_of_var=real_t, n_var=-1, &
1630 10897 : default_r_val=0.0_dp)
1631 10897 : CALL section_add_keyword(section, keyword)
1632 10897 : CALL keyword_release(keyword)
1633 :
1634 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1635 : description="Calculate atomic CDFT charges with selected weight function"// &
1636 : " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1637 : " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1638 : " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1639 : " default pw_pool max cache, calculation of atomic CDFT charges"// &
1640 : " will prompt harmless warnings during deallocation of atomic grids.", &
1641 : usage="ATOMIC_CHARGES", &
1642 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1643 10897 : CALL section_add_keyword(section, keyword)
1644 10897 : CALL keyword_release(keyword)
1645 :
1646 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_FILE_NAME", variants=["FRAGMENT_A_FILE"], &
1647 : description="Name of the reference total electron density cube file for fragment A."// &
1648 : " May include a path. The reference electron density needs to be outputted"// &
1649 : " on the same grid as the full system (same cutoff and cell, output stride 1)."// &
1650 : " For GAPW, generate the cube with E_DENSITY_CUBE% DENSITY_INCLUDE TOTAL_DENSITY;"// &
1651 : " a regular GAPW electron-density cube contains only the soft density and is rejected.", &
1652 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1653 21794 : default_lc_val="fragment_a.cube")
1654 10897 : CALL section_add_keyword(section, keyword)
1655 10897 : CALL keyword_release(keyword)
1656 :
1657 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_FILE_NAME", variants=["FRAGMENT_B_FILE"], &
1658 : description="Name of the reference total electron density cube file for fragment B."// &
1659 : " May include a path. The reference electron density needs to be outputted"// &
1660 : " on the same grid as the full system (same cutoff and cell, output stride 1)."// &
1661 : " For GAPW, generate the cube with E_DENSITY_CUBE% DENSITY_INCLUDE TOTAL_DENSITY;"// &
1662 : " a regular GAPW electron-density cube contains only the soft density and is rejected.", &
1663 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1664 21794 : default_lc_val="fragment_b.cube")
1665 10897 : CALL section_add_keyword(section, keyword)
1666 10897 : CALL keyword_release(keyword)
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_SPIN_FILE", &
1669 : variants=["FRAGMENT_A_SPIN_FILE_NAME"], &
1670 : description="Name of the reference spin density cube file for fragment A."// &
1671 : " May include a path. The reference spin density needs to be outputted"// &
1672 : " on the same grid as the full system (same cutoff and cell, output stride 1)."// &
1673 : " For GAPW, use the TOTAL_SPIN_DENSITY cube generated together with"// &
1674 : " E_DENSITY_CUBE% DENSITY_INCLUDE TOTAL_DENSITY.", &
1675 : usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1676 21794 : default_lc_val="fragment_a_spin.cube")
1677 10897 : CALL section_add_keyword(section, keyword)
1678 10897 : CALL keyword_release(keyword)
1679 :
1680 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_SPIN_FILE", &
1681 : variants=["FRAGMENT_B_SPIN_FILE_NAME"], &
1682 : description="Name of the reference spin density cube file for fragment B."// &
1683 : " May include a path. The reference spin density needs to be outputted"// &
1684 : " on the same grid as the full system (same cutoff and cell, output stride 1)."// &
1685 : " For GAPW, use the TOTAL_SPIN_DENSITY cube generated together with"// &
1686 : " E_DENSITY_CUBE% DENSITY_INCLUDE TOTAL_DENSITY.", &
1687 : usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1688 21794 : default_lc_val="fragment_b_spin.cube")
1689 10897 : CALL section_add_keyword(section, keyword)
1690 10897 : CALL keyword_release(keyword)
1691 :
1692 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_A", &
1693 : description="Logical which determines if the reference spin difference density "// &
1694 : "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1695 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1696 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1697 : "FLIP_FRAGMENT_B.", &
1698 : usage="FLIP_FRAGMENT_A", &
1699 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1700 10897 : CALL section_add_keyword(section, keyword)
1701 10897 : CALL keyword_release(keyword)
1702 :
1703 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_B", &
1704 : description="Logical which determines if the reference spin difference density "// &
1705 : "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1706 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1707 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1708 : "FLIP_FRAGMENT_A.", &
1709 : usage="FLIP_FRAGMENT_B", &
1710 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1711 10897 : CALL section_add_keyword(section, keyword)
1712 10897 : CALL keyword_release(keyword)
1713 :
1714 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1715 : description="Controls the printing of basic info about the method.", &
1716 10897 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1717 :
1718 : CALL section_create(subsection, __LOCATION__, name="WEIGHT_FUNCTION", &
1719 : description="Controls the printing of cube files with "// &
1720 : "the CDFT weight function(s). Intended for single-point testing. "// &
1721 : "In multistep simulations, generated cube files are overwritten each step.", &
1722 10897 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1723 :
1724 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1725 : description="The stride (X,Y,Z) used to write the cube file "// &
1726 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1727 : " 1 number valid for all components.", &
1728 10897 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1729 10897 : CALL section_add_keyword(subsection, keyword)
1730 10897 : CALL keyword_release(keyword)
1731 :
1732 10897 : CALL section_add_subsection(print_key, subsection)
1733 10897 : CALL section_release(subsection)
1734 :
1735 10897 : CALL section_add_subsection(section, print_key)
1736 10897 : CALL section_release(print_key)
1737 :
1738 : CALL section_create(group_section, __LOCATION__, name="ATOM_GROUP", &
1739 : description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1740 : "this section creates a new constraint.", &
1741 10897 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
1742 :
1743 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1744 : description="Specifies the list of atoms that are included in the constraint group.", &
1745 : usage="ATOMS {integer} {integer} .. {integer}", &
1746 10897 : n_var=-1, type_of_var=integer_t)
1747 10897 : CALL section_add_keyword(group_section, keyword)
1748 10897 : CALL keyword_release(keyword)
1749 :
1750 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
1751 : description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1752 : usage="COEFF 1.0 -1.0", repeats=.TRUE., &
1753 10897 : type_of_var=real_t, n_var=-1)
1754 10897 : CALL section_add_keyword(group_section, keyword)
1755 10897 : CALL keyword_release(keyword)
1756 :
1757 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE ", &
1758 : description="Determines what type of constraint to apply. ", &
1759 : usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1760 : enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1761 : enum_i_vals=[cdft_charge_constraint, cdft_magnetization_constraint, &
1762 : cdft_alpha_constraint, cdft_beta_constraint], &
1763 : enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1764 : "Magnetization density constraint (rho_alpha - rho_beta).", &
1765 : "Alpha spin density constraint.", &
1766 : "Beta spin density constraint."), &
1767 10897 : default_i_val=cdft_charge_constraint)
1768 10897 : CALL section_add_keyword(group_section, keyword)
1769 10897 : CALL keyword_release(keyword)
1770 :
1771 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_CONSTRAINT", &
1772 : description="Use a fragment based constraint. "// &
1773 : "Takes as input the electron densities of two isolated fragments in the "// &
1774 : "same geometry that they have in the full system. "// &
1775 : "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1776 : "For magnetization density constraints, additional files containing the spin difference "// &
1777 : "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1778 : "With this keyword active, the target value of the constraint is calculated from the "// &
1779 : "the superposition of the isolated fragment densities. Supports only static calculations.", &
1780 : usage="FRAGMENT_CONSTRAINT", &
1781 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1782 10897 : CALL section_add_keyword(group_section, keyword)
1783 10897 : CALL keyword_release(keyword)
1784 :
1785 10897 : CALL section_add_subsection(section, group_section)
1786 10897 : CALL section_release(group_section)
1787 :
1788 : CALL section_create(group_section, __LOCATION__, name="DUMMY_ATOMS", &
1789 : description="Define an extra group of atoms for which only atomic CDFT charges "// &
1790 : "should be computed. The section cannot contain any constraint "// &
1791 : "atoms that were included in section ATOM_GROUP.", &
1792 10897 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1793 :
1794 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1795 : description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1796 : usage="ATOMS {integer} {integer} .. {integer}", &
1797 10897 : n_var=-1, type_of_var=integer_t)
1798 10897 : CALL section_add_keyword(group_section, keyword)
1799 10897 : CALL keyword_release(keyword)
1800 :
1801 10897 : CALL section_add_subsection(section, group_section)
1802 10897 : CALL section_release(group_section)
1803 :
1804 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_PRECOND", &
1805 : description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1806 : "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1807 : "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1808 : usage="REUSE_PRECOND yes", repeats=.FALSE., n_var=1, &
1809 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1810 10897 : CALL section_add_keyword(section, keyword)
1811 10897 : CALL keyword_release(keyword)
1812 :
1813 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FREQ", &
1814 : description="See REUSE_PRECOND.", &
1815 10897 : usage="PRECOND_FREQ {int}", default_i_val=0)
1816 10897 : CALL section_add_keyword(section, keyword)
1817 10897 : CALL keyword_release(keyword)
1818 :
1819 : CALL keyword_create(keyword, __LOCATION__, name="MAX_REUSE", &
1820 : description="Determines how many times a previously built preconditioner can be reused.", &
1821 10897 : usage="MAX_REUSE {int}", default_i_val=0)
1822 10897 : CALL section_add_keyword(section, keyword)
1823 10897 : CALL keyword_release(keyword)
1824 :
1825 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_HISTORY", &
1826 : description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1827 : " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1828 : " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1829 : " MD steps have passed since the last purge."// &
1830 : " The counter is zeroed after each purge.", &
1831 : usage="PURGE_HISTORY yes", repeats=.FALSE., n_var=1, &
1832 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1833 10897 : CALL section_add_keyword(section, keyword)
1834 10897 : CALL keyword_release(keyword)
1835 :
1836 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_FREQ", &
1837 : description="See PURGE_HISTORY.", &
1838 10897 : usage="PURGE_FREQ {int} ", default_i_val=1)
1839 10897 : CALL section_add_keyword(section, keyword)
1840 10897 : CALL keyword_release(keyword)
1841 :
1842 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_OFFSET", &
1843 : description="See PURGE_HISTORY.", &
1844 10897 : usage="PURGE_OFFSET {int} ", default_i_val=1)
1845 10897 : CALL section_add_keyword(section, keyword)
1846 10897 : CALL keyword_release(keyword)
1847 :
1848 : CALL keyword_create(keyword, __LOCATION__, name="COUNTER", &
1849 : description="A counter to track the total number of energy evaluations. Needed by"// &
1850 : " some optimizers to print information. Useful mainly for restarts.", &
1851 10897 : usage="COUNTER {int} ", default_i_val=0)
1852 10897 : CALL section_add_keyword(section, keyword)
1853 10897 : CALL keyword_release(keyword)
1854 :
1855 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1856 : description="Precompute gradients due to constraint during"// &
1857 : " initial formation of constraint and store them in memory. Does"// &
1858 : " nothing if forces are not calculated.", &
1859 : usage="IN_MEMORY", &
1860 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1861 10897 : CALL section_add_keyword(section, keyword)
1862 10897 : CALL keyword_release(keyword)
1863 :
1864 10897 : END SUBROUTINE create_cdft_control_section
1865 :
1866 : ! **************************************************************************************************
1867 : !> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1868 : !> \param section the section to create
1869 : ! **************************************************************************************************
1870 10897 : SUBROUTINE create_hirshfeld_constraint_section(section)
1871 : TYPE(section_type), POINTER :: section
1872 :
1873 : TYPE(keyword_type), POINTER :: keyword
1874 :
1875 10897 : NULLIFY (keyword)
1876 :
1877 10897 : CPASSERT(.NOT. ASSOCIATED(section))
1878 : CALL section_create(section, __LOCATION__, name="HIRSHFELD_CONSTRAINT", &
1879 : description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1880 10897 : n_keywords=11, n_subsections=0, repeats=.FALSE.)
1881 :
1882 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1883 : description="Type of shape function used for Hirshfeld partitioning.", &
1884 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1885 : default_i_val=shape_function_gaussian, &
1886 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1887 : enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1888 : "Atomic density expanded in terms of multiple Gaussians."), &
1889 10897 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1890 10897 : CALL section_add_keyword(section, keyword)
1891 10897 : CALL keyword_release(keyword)
1892 :
1893 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_SHAPE", &
1894 : description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1895 : usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1896 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1897 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1898 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1899 : " 1.0_dp radius for elements with a radius larger than this value.", &
1900 : "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1901 : "Use van der Waals radii to construct Gaussians.", &
1902 : "Use covalent radii to construct Gaussians.", &
1903 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1904 10897 : default_i_val=radius_default)
1905 10897 : CALL section_add_keyword(section, keyword)
1906 10897 : CALL keyword_release(keyword)
1907 :
1908 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_RADIUS", &
1909 : description="Radius parameter controlling the creation of Gaussians.", &
1910 : usage="GAUSSIAN_RADIUS <REAL>", &
1911 : unit_str="angstrom", &
1912 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1913 10897 : type_of_var=real_t, n_var=1)
1914 10897 : CALL section_add_keyword(section, keyword)
1915 10897 : CALL keyword_release(keyword)
1916 :
1917 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1918 : description="Defines custom radii to setup the spherical Gaussians. "// &
1919 : "Give one value per element in the same order as they "// &
1920 : "appear in the input coordinates.", &
1921 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1922 : unit_str="angstrom", &
1923 10897 : type_of_var=real_t, n_var=-1)
1924 10897 : CALL section_add_keyword(section, keyword)
1925 10897 : CALL keyword_release(keyword)
1926 :
1927 : CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", &
1928 : description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1929 : "Gaussian than without unit conversion.", &
1930 : usage="USE_BOHR .TRUE.", &
1931 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1932 10897 : CALL section_add_keyword(section, keyword)
1933 10897 : CALL keyword_release(keyword)
1934 :
1935 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DENSITY", &
1936 : description="Logical to control printing of Hirshfeld densities to .cube file.", &
1937 : usage="PRINT_DENSITY TRUE", &
1938 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1939 10897 : CALL section_add_keyword(section, keyword)
1940 10897 : CALL keyword_release(keyword)
1941 :
1942 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_MEMORY", &
1943 : description="Number of atomic gradients to store in memory.", &
1944 : usage="ATOMS_MEMORY", &
1945 : n_var=1, type_of_var=integer_t, &
1946 10897 : default_i_val=80)
1947 10897 : CALL section_add_keyword(section, keyword)
1948 10897 : CALL keyword_release(keyword)
1949 :
1950 : CALL keyword_create(keyword, __LOCATION__, name="USE_ATOMIC_CUTOFF", &
1951 : description="Logical to control use of ATOMIC_CUTOFF.", &
1952 : usage="USE_ATOMIC_CUTOFF TRUE", &
1953 10897 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1954 10897 : CALL section_add_keyword(section, keyword)
1955 10897 : CALL keyword_release(keyword)
1956 :
1957 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CUTOFF", &
1958 : description="Numerical cutoff for calculation of weight function.", &
1959 10897 : usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1960 10897 : CALL section_add_keyword(section, keyword)
1961 10897 : CALL keyword_release(keyword)
1962 :
1963 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CUTOFF", &
1964 : description="Numerical cutoff for calculation of Hirshfeld densities.", &
1965 10897 : usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1966 10897 : CALL section_add_keyword(section, keyword)
1967 10897 : CALL keyword_release(keyword)
1968 :
1969 10897 : END SUBROUTINE create_hirshfeld_constraint_section
1970 :
1971 : ! **************************************************************************************************
1972 : !> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1973 : !> \param section the section to create
1974 : ! **************************************************************************************************
1975 10897 : SUBROUTINE create_becke_constraint_section(section)
1976 : TYPE(section_type), POINTER :: section
1977 :
1978 : TYPE(keyword_type), POINTER :: keyword
1979 :
1980 10897 : NULLIFY (keyword)
1981 10897 : CPASSERT(.NOT. ASSOCIATED(section))
1982 : CALL section_create(section, __LOCATION__, name="BECKE_CONSTRAINT", &
1983 : description="Define settings influencing the construction of the Becke weight function.", &
1984 21794 : n_keywords=13, repeats=.FALSE., citations=[Becke1988b])
1985 :
1986 : CALL keyword_create(keyword, __LOCATION__, name="ADJUST_SIZE", &
1987 : description="Adjust Becke cell boundaries with atomic"// &
1988 : " radii to generate a heteronuclear cutoff profile. These"// &
1989 : " radii are defined with the keyword ATOMIC_RADII.", &
1990 : usage="ADJUST_SIZE", &
1991 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1992 10897 : CALL section_add_keyword(section, keyword)
1993 10897 : CALL keyword_release(keyword)
1994 :
1995 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1996 : description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1997 : " Give one value per element in the same order as they"// &
1998 : " appear in the input coordinates.", &
1999 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
2000 : unit_str="angstrom", &
2001 10897 : type_of_var=real_t, n_var=-1)
2002 10897 : CALL section_add_keyword(section, keyword)
2003 10897 : CALL keyword_release(keyword)
2004 :
2005 : CALL keyword_create(keyword, __LOCATION__, name="SHOULD_SKIP", &
2006 : description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
2007 : "move directly to next grid point, thus saving computational resources.", &
2008 : usage="SHOULD_SKIP", &
2009 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2010 10897 : CALL section_add_keyword(section, keyword)
2011 10897 : CALL keyword_release(keyword)
2012 :
2013 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_CONFINE", &
2014 : description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
2015 : "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
2016 : usage="CAVITY_CONFINE", &
2017 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2018 10897 : CALL section_add_keyword(section, keyword)
2019 10897 : CALL keyword_release(keyword)
2020 :
2021 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_SHAPE", &
2022 : description="Specifies the type of Gaussian cavity used.", &
2023 : usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
2024 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
2025 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
2026 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
2027 : " 1.0_dp radius for elements with a radius larger than this value.", &
2028 : "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
2029 : "Use van der Waals radii to construct Gaussians.", &
2030 : "Use covalent radii to construct Gaussians.", &
2031 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
2032 10897 : default_i_val=radius_default)
2033 10897 : CALL section_add_keyword(section, keyword)
2034 10897 : CALL keyword_release(keyword)
2035 :
2036 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_USE_BOHR", &
2037 : description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
2038 : " confinement cavity than without unit conversion.", &
2039 : usage="CAVITY_USE_BOHR TRUE", &
2040 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2041 10897 : CALL section_add_keyword(section, keyword)
2042 10897 : CALL keyword_release(keyword)
2043 :
2044 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_PRINT", &
2045 : description="Print cavity in Gaussian cube file format. Currently, printing options"// &
2046 : " are hardcoded.", &
2047 : usage="CAVITY_PRINT", &
2048 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2049 10897 : CALL section_add_keyword(section, keyword)
2050 10897 : CALL keyword_release(keyword)
2051 :
2052 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_RADIUS", &
2053 : description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
2054 : usage="CAVITY_RADIUS <REAL>", &
2055 : unit_str="angstrom", &
2056 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
2057 10897 : type_of_var=real_t, n_var=1)
2058 10897 : CALL section_add_keyword(section, keyword)
2059 10897 : CALL keyword_release(keyword)
2060 :
2061 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CAVITY", &
2062 : description="Density threshold for cavity creation. Grid points where the Gaussian"// &
2063 : " density falls below the threshold are ignored.", &
2064 10897 : usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
2065 10897 : CALL section_add_keyword(section, keyword)
2066 10897 : CALL keyword_release(keyword)
2067 :
2068 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_TYPE", &
2069 : description="Specifies the type of cutoff used when building the Becke weight function.", &
2070 : usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
2071 : enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
2072 : enum_i_vals=[becke_cutoff_global, becke_cutoff_element], &
2073 : enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
2074 : "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
2075 10897 : default_i_val=becke_cutoff_global)
2076 10897 : CALL section_add_keyword(section, keyword)
2077 10897 : CALL keyword_release(keyword)
2078 :
2079 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_CUTOFF", &
2080 : description="Parameter used to select which atoms contribute to the"// &
2081 : " weight function at each real space grid point.", &
2082 : usage="GLOBAL_CUTOFF <REAL>", &
2083 : unit_str="angstrom", &
2084 : default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
2085 10897 : type_of_var=real_t, n_var=1)
2086 10897 : CALL section_add_keyword(section, keyword)
2087 10897 : CALL keyword_release(keyword)
2088 :
2089 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT_CUTOFF", &
2090 : description="Defines element specific cutoffs to decide which atoms contribute to the"// &
2091 : " weight function at each real space grid point. Give one value per element in the same"// &
2092 : " order as they appear in the coordinates.", &
2093 : usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.FALSE., &
2094 : unit_str="angstrom", &
2095 10897 : type_of_var=real_t, n_var=-1)
2096 10897 : CALL section_add_keyword(section, keyword)
2097 10897 : CALL keyword_release(keyword)
2098 :
2099 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
2100 : description="Precompute gradients due to Becke constraint during"// &
2101 : " initial formation of constraint and store them in memory. Useful"// &
2102 : " in combination with confinement, memory intensive otherwise. Does"// &
2103 : " nothing if forces are not calculated.", &
2104 : usage="IN_MEMORY", &
2105 10897 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2106 10897 : CALL section_add_keyword(section, keyword)
2107 10897 : CALL keyword_release(keyword)
2108 :
2109 10897 : END SUBROUTINE create_becke_constraint_section
2110 :
2111 : ! **************************************************************************************************
2112 : !> \brief creates the input section for parameters related to CDFT specific optimizers
2113 : !> \param section the section to be created
2114 : !> \par History
2115 : !> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
2116 : !> \author Nico Holmberg
2117 : ! **************************************************************************************************
2118 36672 : SUBROUTINE create_cdft_opt_section(section)
2119 : TYPE(section_type), POINTER :: section
2120 :
2121 : TYPE(keyword_type), POINTER :: keyword
2122 :
2123 36672 : CPASSERT(.NOT. ASSOCIATED(section))
2124 : CALL section_create(section, __LOCATION__, name="CDFT_OPT", &
2125 : description="Parameters controlling optimization methods that are compatible "// &
2126 : "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
2127 : "the control parameters for the Broyden and Newton optimizers are defined in this "// &
2128 : "section.", &
2129 36672 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
2130 :
2131 36672 : NULLIFY (keyword)
2132 :
2133 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_TYPE", &
2134 : description="Specifies the Broyden optimizer variant to use.", &
2135 : usage="BROYDEN_TYPE BT1", &
2136 : default_i_val=broyden_type_1, &
2137 : enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
2138 : "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
2139 : enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
2140 : " is built from MD history if available. Otherwise switches to SD for one"// &
2141 : " SCF iteration until a Jacobian can be built from the SCF history.", &
2142 : "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
2143 : "Requires a CDFT SCF procedure to be active.", &
2144 : "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
2145 : "Same as BT1_EXPLICIT, but using Broyden's second method.", &
2146 : "Same as BT1, but uses backtracking line search for optimizing the step size "// &
2147 : "(see optimizer NEWTON_LS).", &
2148 : "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
2149 : "Same as BT2, but uses backtracking line search for optimizing the step size.", &
2150 : "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
2151 : enum_i_vals=[broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
2152 : broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
2153 36672 : broyden_type_2_ls, broyden_type_2_explicit_ls])
2154 36672 : CALL section_add_keyword(section, keyword)
2155 36672 : CALL keyword_release(keyword)
2156 :
2157 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_TYPE", &
2158 : description="Finite difference method used to calculate the inverse Jacobian "// &
2159 : "needed by some optimizers. Compatible only with CDFT constraints.", &
2160 : usage="JACOBIAN_TYPE FD1", &
2161 : default_i_val=jacobian_fd1, &
2162 : enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
2163 : enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
2164 : "First order backward difference (one extra energy evaluation per constraint).", &
2165 : "Second order forward difference (two extra energy evaluations per constraint).", &
2166 : "Second order backward difference (two extra energy evaluations per constraint).", &
2167 : "First order central difference (two extra energy evaluations per constraint)."), &
2168 : enum_i_vals=[jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
2169 36672 : jacobian_fd2_backward, jacobian_fd1_central])
2170 36672 : CALL section_add_keyword(section, keyword)
2171 36672 : CALL keyword_release(keyword)
2172 :
2173 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_STEP", &
2174 : description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
2175 : "Expects one value for all constraints, or one value per constraint.", &
2176 36672 : usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0E-3_dp)
2177 36672 : CALL section_add_keyword(section, keyword)
2178 36672 : CALL keyword_release(keyword)
2179 :
2180 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_FREQ", &
2181 : description="Defines parameters that control how often the explicit Jacobian is built,"// &
2182 : " which is needed by some optimizers. Expects two values. The first value"// &
2183 : " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
2184 : " whereas the latter how many MD steps. The values can be zero (meaning never"// &
2185 : " rebuild) or positive. Both values cannot be zero.", &
2186 : usage="JACOBIAN_FREQ 1 1", n_var=2, &
2187 36672 : default_i_vals=[1, 1], type_of_var=integer_t)
2188 36672 : CALL section_add_keyword(section, keyword)
2189 36672 : CALL keyword_release(keyword)
2190 :
2191 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_RESTART", &
2192 : description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
2193 : usage="JACOBIAN_RESTART TRUE", &
2194 36672 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2195 36672 : CALL section_add_keyword(section, keyword)
2196 36672 : CALL keyword_release(keyword)
2197 :
2198 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_VECTOR", &
2199 : description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
2200 : "Expects n^2 values where n is the total number of constraints. "// &
2201 : "The matrix should be given in row major order.", &
2202 36672 : usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
2203 36672 : CALL section_add_keyword(section, keyword)
2204 36672 : CALL keyword_release(keyword)
2205 :
2206 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LS", &
2207 : description="The maximum number of backtracking line search steps to perform.", &
2208 36672 : usage="MAX_LS 5", default_i_val=5)
2209 36672 : CALL section_add_keyword(section, keyword)
2210 36672 : CALL keyword_release(keyword)
2211 :
2212 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_LS", &
2213 : description="Control parameter for backtracking line search. The step size is reduced by "// &
2214 : "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
2215 36672 : usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
2216 36672 : CALL section_add_keyword(section, keyword)
2217 36672 : CALL keyword_release(keyword)
2218 :
2219 : CALL keyword_create(keyword, __LOCATION__, name="CONTINUE_LS", &
2220 : description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2221 : "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2222 : "line search procedure on the first step that the gradient decreases.", &
2223 : usage="CONTINUE_LS TRUE", &
2224 36672 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2225 36672 : CALL section_add_keyword(section, keyword)
2226 36672 : CALL keyword_release(keyword)
2227 :
2228 36672 : END SUBROUTINE create_cdft_opt_section
2229 :
2230 : ! **************************************************************************************************
2231 : !> \brief Create CP2K input section for the grand canonical SCF
2232 : !> \param section ...
2233 : !> \date
2234 : !> \author Ziwei Chai
2235 : !> \version 1.0
2236 : ! **************************************************************************************************
2237 25775 : SUBROUTINE create_gce_section(section)
2238 :
2239 : TYPE(section_type), POINTER :: section
2240 :
2241 : TYPE(keyword_type), POINTER :: keyword
2242 :
2243 25775 : CPASSERT(.NOT. ASSOCIATED(section))
2244 :
2245 : CALL section_create(section, __LOCATION__, &
2246 : name="GCE", &
2247 : description="Enables grand canonical SCF calculations for "// &
2248 : "slab models with a target work function specified by the "// &
2249 : "user. The current implementation is intended for three "// &
2250 : "dimensional periodic calculations and should be used "// &
2251 : "together with the planar counter charge model. The planar "// &
2252 : "counter charge screens the net charge of the DFT slab, so "// &
2253 : "that the work function can be obtained from the planar "// &
2254 : "averaged Hartree potential in the implicit solvent region "// &
2255 : "or vacuum region. During the SCF iterations, the work "// &
2256 : "function is mixed toward the target value. "// &
2257 : "The reported GCE charges during SCF iterations are the "// &
2258 : "current net charge of the DFT system excluding the planar "// &
2259 : "counter charge. A positive value means electron deficiency. "// &
2260 : "The input CHARGE value in the DFT section defines the "// &
2261 : "reference charge state. The quantity N_e^(abs,alpha) is "// &
2262 : "evaluated as the input CHARGE value minus the reported GCE "// &
2263 : "charge. The reported GCE free energy is the sum of the DFT "// &
2264 : "total energy and the product of the target work function "// &
2265 : "and N_e^(abs,alpha).", &
2266 : citations=[Chai2024a], &
2267 : n_keywords=3, &
2268 : n_subsections=0, &
2269 51550 : repeats=.FALSE.)
2270 :
2271 25775 : NULLIFY (keyword)
2272 :
2273 : CALL keyword_create(keyword, __LOCATION__, &
2274 : name="_SECTION_PARAMETERS_", &
2275 : description="Controls the activation of grand canonical SCF", &
2276 : usage="&GCE ON", &
2277 : default_l_val=.FALSE., &
2278 25775 : lone_keyword_l_val=.TRUE.)
2279 25775 : CALL section_add_keyword(section, keyword)
2280 25775 : CALL keyword_release(keyword)
2281 :
2282 : CALL keyword_create(keyword, __LOCATION__, &
2283 : name="TARGET_WORKFUNCTION", &
2284 : description="The user input target work function of the symmetric slab model", &
2285 : repeats=.FALSE., &
2286 : n_var=1, &
2287 : type_of_var=real_t, &
2288 : default_r_val=0.16_dp, &
2289 : unit_str="au_e", &
2290 25775 : usage="TARGET_WORKFUNCTION [eV] 0.16")
2291 25775 : CALL section_add_keyword(section, keyword)
2292 25775 : CALL keyword_release(keyword)
2293 :
2294 : CALL keyword_create(keyword, __LOCATION__, &
2295 : name="MIXING_COEF", &
2296 : description="The proportion of the target work function mixed with the "// &
2297 : "work function of the previous SCF iteration", &
2298 : repeats=.FALSE., &
2299 : n_var=1, &
2300 : type_of_var=real_t, &
2301 : default_r_val=0.3_dp, &
2302 25775 : usage="MIXING_COEF 0.3")
2303 25775 : CALL section_add_keyword(section, keyword)
2304 25775 : CALL keyword_release(keyword)
2305 :
2306 25775 : END SUBROUTINE create_gce_section
2307 :
2308 : END MODULE input_cp2k_scf
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