Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that build the scf section of the input
10 : !> \par History
11 : !> 10.2005 moved out of input_cp2k [fawzi]
12 : !> 07.2024 moved out of input_cp2k_dft [JGH]
13 : !> \author fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_scf
16 : USE bibliography, ONLY: Becke1988b,&
17 : Holmberg2017,&
18 : Holmberg2018,&
19 : Schiffmann2015,&
20 : Stewart1982,&
21 : VandeVondele2003,&
22 : VandeVondele2005a,&
23 : Weber2008
24 : USE cp_output_handling, ONLY: add_last_numeric,&
25 : cp_print_key_section_create,&
26 : high_print_level,&
27 : low_print_level
28 : USE cp_units, ONLY: cp_unit_to_cp2k
29 : USE input_constants, ONLY: &
30 : atomic_guess, becke_cutoff_element, becke_cutoff_global, broyden_type_1, &
31 : broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
32 : broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, &
33 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
34 : cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
35 : cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
36 : diag_filter_matrix, diag_ot, diag_standard, eht_guess, gaussian, general_roks, &
37 : high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, &
38 : jacobian_fd2, jacobian_fd2_backward, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, &
39 : mopac_guess, no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, &
40 : ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, &
41 : ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
42 : ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
43 : ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
44 : ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
45 : outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
46 : outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
47 : outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
48 : outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
49 : outer_scf_s2_constraint, radius_covalent, radius_default, radius_single, radius_user, &
50 : radius_vdw, random_guess, restart_guess, shape_function_density, shape_function_gaussian, &
51 : smear_energy_window, smear_fermi_dirac, smear_gaussian, smear_list, smear_mp, smear_mv, &
52 : sparse_guess
53 : USE input_keyword_types, ONLY: keyword_create,&
54 : keyword_release,&
55 : keyword_type
56 : USE input_section_types, ONLY: section_add_keyword,&
57 : section_add_subsection,&
58 : section_create,&
59 : section_release,&
60 : section_type
61 : USE input_val_types, ONLY: integer_t,&
62 : real_t
63 : USE kinds, ONLY: dp
64 : USE qs_density_mixing_types, ONLY: create_mixing_section
65 : USE qs_fb_input, ONLY: create_filtermatrix_section
66 : USE qs_mom_types, ONLY: create_mom_section
67 : USE string_utilities, ONLY: newline,&
68 : s2a
69 : #include "./base/base_uses.f90"
70 :
71 : IMPLICIT NONE
72 : PRIVATE
73 :
74 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_scf'
75 :
76 : PUBLIC :: create_scf_section, create_cdft_control_section
77 :
78 : CONTAINS
79 :
80 : ! **************************************************************************************************
81 : !> \brief creates the structure of the section with the DFT SCF parameters
82 : !> \param section will contain the SCF section
83 : !> \author fawzi
84 : ! **************************************************************************************************
85 24239 : SUBROUTINE create_scf_section(section)
86 : TYPE(section_type), POINTER :: section
87 :
88 : TYPE(keyword_type), POINTER :: keyword
89 : TYPE(section_type), POINTER :: print_key, subsection
90 :
91 24239 : NULLIFY (print_key)
92 :
93 24239 : CPASSERT(.NOT. ASSOCIATED(section))
94 : CALL section_create(section, __LOCATION__, name="scf", &
95 : description="Parameters needed to perform an SCF run.", &
96 24239 : n_keywords=18, n_subsections=7, repeats=.FALSE.)
97 :
98 24239 : NULLIFY (subsection)
99 :
100 24239 : CALL create_ot_section(subsection)
101 24239 : CALL section_add_subsection(section, subsection)
102 24239 : CALL section_release(subsection)
103 :
104 24239 : CALL create_diagonalization_section(subsection)
105 24239 : CALL section_add_subsection(section, subsection)
106 24239 : CALL section_release(subsection)
107 :
108 24239 : CALL create_outer_scf_section(subsection)
109 24239 : CALL section_add_subsection(section, subsection)
110 24239 : CALL section_release(subsection)
111 :
112 24239 : CALL create_smear_section(subsection)
113 24239 : CALL section_add_subsection(section, subsection)
114 24239 : CALL section_release(subsection)
115 :
116 24239 : CALL create_mixing_section(subsection)
117 24239 : CALL section_add_subsection(section, subsection)
118 24239 : CALL section_release(subsection)
119 :
120 24239 : CALL create_mom_section(subsection)
121 24239 : CALL section_add_subsection(section, subsection)
122 24239 : CALL section_release(subsection)
123 :
124 24239 : CALL create_gce_section(subsection)
125 24239 : CALL section_add_subsection(section, subsection)
126 24239 : CALL section_release(subsection)
127 :
128 24239 : NULLIFY (keyword)
129 :
130 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LUMO", &
131 : variants=["MAX_ITER_LUMOS"], &
132 : description="Maximum number of iterations for the calculation of the LUMO energies "// &
133 : "with the OT eigensolver.", &
134 48478 : usage="MAX_ITER_LUMO 100", default_i_val=299)
135 24239 : CALL section_add_keyword(section, keyword)
136 24239 : CALL keyword_release(keyword)
137 :
138 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LUMO", &
139 : variants=["EPS_LUMOS"], &
140 : description="Target accuracy for the calculation of the LUMO energies with the OT eigensolver.", &
141 48478 : usage="EPS_LUMO 1.0E-6", default_r_val=1.0E-5_dp)
142 24239 : CALL section_add_keyword(section, keyword)
143 24239 : CALL keyword_release(keyword)
144 :
145 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
146 : description="Maximum number of inner SCF iterations for one electronic optimization.", &
147 24239 : usage="MAX_SCF 200", default_i_val=50)
148 24239 : CALL section_add_keyword(section, keyword)
149 24239 : CALL keyword_release(keyword)
150 :
151 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_HISTORY", variants=["MAX_SCF_HIST"], &
152 : description="Maximum number of SCF iterations after the history pipeline is filled", &
153 48478 : usage="MAX_SCF_HISTORY 1", default_i_val=0, lone_keyword_i_val=1)
154 24239 : CALL section_add_keyword(section, keyword)
155 24239 : CALL keyword_release(keyword)
156 :
157 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
158 : variants=["MAX_DIIS_BUFFER_SIZE"], &
159 : description="Maximum number of DIIS vectors to be used", &
160 48478 : usage="MAX_DIIS 3", default_i_val=4)
161 24239 : CALL section_add_keyword(section, keyword)
162 24239 : CALL keyword_release(keyword)
163 :
164 : CALL keyword_create(keyword, __LOCATION__, name="LEVEL_SHIFT", &
165 : variants=["LSHIFT"], &
166 : description="Use level shifting to improve convergence", &
167 : unit_str="au_e", &
168 : usage="LEVEL_SHIFT 0.1", &
169 48478 : default_r_val=0.0_dp)
170 24239 : CALL section_add_keyword(section, keyword)
171 24239 : CALL keyword_release(keyword)
172 :
173 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
174 : description="Target convergence threshold for the inner SCF cycle.", &
175 24239 : usage="EPS_SCF 1.e-6", default_r_val=1.e-5_dp)
176 24239 : CALL section_add_keyword(section, keyword)
177 24239 : CALL keyword_release(keyword)
178 :
179 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF_HISTORY", variants=["EPS_SCF_HIST"], &
180 : description="Target accuracy for the SCF convergence after the history pipeline is filled.", &
181 48478 : usage="EPS_SCF_HISTORY 1.e-5", default_r_val=0.0_dp, lone_keyword_r_val=1.0e-5_dp)
182 24239 : CALL section_add_keyword(section, keyword)
183 24239 : CALL keyword_release(keyword)
184 :
185 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
186 : description="If the cholesky method should be used for computing "// &
187 : "the inverse of S, and in this case calling which Lapack routines", &
188 : usage="CHOLESKY REDUCE", default_i_val=cholesky_restore, &
189 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
190 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
191 : "Reduce is replaced by two restore", &
192 : "Restore uses operator multiply by inverse of the triangular matrix", &
193 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
194 24239 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
195 24239 : CALL section_add_keyword(section, keyword)
196 24239 : CALL keyword_release(keyword)
197 :
198 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
199 : description="Throw away linear combinations of basis functions with a small eigenvalue in S", &
200 24239 : usage="EPS_EIGVAL 1.0", default_r_val=1.0e-5_dp)
201 24239 : CALL section_add_keyword(section, keyword)
202 24239 : CALL keyword_release(keyword)
203 :
204 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", &
205 : description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// &
206 : " Default for OT/DIIS is never to switch.", &
207 24239 : usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp)
208 24239 : CALL section_add_keyword(section, keyword)
209 24239 : CALL keyword_release(keyword)
210 :
211 : CALL keyword_create( &
212 : keyword, __LOCATION__, name="SCF_GUESS", &
213 : description="Selects how the initial wavefunction or density matrix is generated.", &
214 : usage="SCF_GUESS RESTART", default_i_val=atomic_guess, &
215 : enum_c_vals=s2a("ATOMIC", "RESTART", "RANDOM", "CORE", &
216 : "HISTORY_RESTART", "MOPAC", "EHT", "SPARSE", "NONE"), &
217 : enum_desc=s2a("Generate an atomic density using the atomic code and internal default values", &
218 : "Use the RESTART file as an initial guess (and ATOMIC if not present).", &
219 : "Use random wavefunction coefficients.", &
220 : "Diagonalize the core hamiltonian for an initial guess.", &
221 : "Extrapolated from previous RESTART files.", &
222 : "Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods", &
223 : "Use the EHT (gfn0-xTB) code to generate an initial wavefunction.", &
224 : "Generate a sparse wavefunction using the atomic code (for OT based methods)", &
225 : "Skip initial guess (only for non-self consistent methods)."), &
226 : enum_i_vals=[atomic_guess, restart_guess, random_guess, core_guess, &
227 24239 : history_guess, mopac_guess, eht_guess, sparse_guess, no_guess])
228 24239 : CALL section_add_keyword(section, keyword)
229 24239 : CALL keyword_release(keyword)
230 :
231 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCK", &
232 : description="sets the number of rows in a scalapack block", &
233 24239 : usage="NROW_BLOCK 31", default_i_val=32)
234 24239 : CALL section_add_keyword(section, keyword)
235 24239 : CALL keyword_release(keyword)
236 :
237 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", &
238 : description="Sets the number of columns in a scalapack block", &
239 24239 : usage="NCOL_BLOCK 31", default_i_val=32)
240 24239 : CALL section_add_keyword(section, keyword)
241 24239 : CALL keyword_release(keyword)
242 :
243 : CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", &
244 : description="Number of additional molecular orbitals added for each spin channel. "// &
245 : "This is commonly needed for smearing, excited-state, or post-Hartree-Fock calculations. "// &
246 : "Use -1 to add all available orbitals.", &
247 24239 : usage="ADDED_MOS", default_i_val=0, n_var=-1)
248 24239 : CALL section_add_keyword(section, keyword)
249 24239 : CALL keyword_release(keyword)
250 :
251 : CALL keyword_create(keyword, __LOCATION__, &
252 : name="ROKS_SCHEME", &
253 : description="Selects the ROKS scheme when ROKS is applied.", &
254 : usage="ROKS_SCHEME HIGH-SPIN", &
255 : repeats=.FALSE., &
256 : n_var=1, &
257 : enum_c_vals=s2a("GENERAL", "HIGH-SPIN"), &
258 : enum_i_vals=[general_roks, high_spin_roks], &
259 24239 : default_i_val=high_spin_roks)
260 24239 : CALL section_add_keyword(section, keyword)
261 24239 : CALL keyword_release(keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, &
264 : name="ROKS_F", &
265 : variants=["F_ROKS"], &
266 : description="Allows to define the parameter f for the "// &
267 : "general ROKS scheme.", &
268 : usage="ROKS_F 1/2", &
269 : repeats=.FALSE., &
270 : n_var=1, &
271 : type_of_var=real_t, &
272 48478 : default_r_val=0.5_dp)
273 24239 : CALL section_add_keyword(section, keyword)
274 24239 : CALL keyword_release(keyword)
275 :
276 : CALL keyword_create(keyword, __LOCATION__, &
277 : name="ROKS_PARAMETERS", &
278 : variants=["ROKS_PARAMETER"], &
279 : description="Allows to define all parameters for the high-spin "// &
280 : "ROKS scheme explicitly. "// &
281 : "The full set of 6 parameters has to be specified "// &
282 : "in the order acc, bcc, aoo, boo, avv, bvv", &
283 : usage="ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2", &
284 : repeats=.FALSE., &
285 : n_var=6, &
286 : type_of_var=real_t, &
287 48478 : default_r_vals=[-0.5_dp, 1.5_dp, 0.5_dp, 0.5_dp, 1.5_dp, -0.5_dp])
288 24239 : CALL section_add_keyword(section, keyword)
289 24239 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_CONVERGENCE_FAILURE", &
292 : description="If true, only a warning is issued if an SCF "// &
293 : "iteration has not converged. By default, a run is aborted "// &
294 : "if the required convergence criteria have not been achieved.", &
295 : usage="IGNORE_CONVERGENCE_FAILURE logical_value", &
296 : default_l_val=.FALSE., &
297 24239 : lone_keyword_l_val=.TRUE.)
298 24239 : CALL section_add_keyword(section, keyword)
299 24239 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_SCF_CALCULATION", &
302 : description="Request a SCF type solution even for nonSCF methods. ", &
303 : usage="FORCE_SCF_CALCULATION logical_value", &
304 : default_l_val=.FALSE., &
305 24239 : lone_keyword_l_val=.TRUE.)
306 24239 : CALL section_add_keyword(section, keyword)
307 24239 : CALL keyword_release(keyword)
308 :
309 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
310 24239 : description="Printing of information during the SCF.", repeats=.FALSE.)
311 :
312 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
313 : description="Controls the dumping of the MO restart file during SCF. "// &
314 : "By default keeps a short history of three restarts. "// &
315 : "See also RESTART_HISTORY", &
316 : print_level=low_print_level, common_iter_levels=3, &
317 : each_iter_names=s2a("QS_SCF"), each_iter_values=[20], &
318 24239 : add_last=add_last_numeric, filename="RESTART")
319 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
320 : description="Specifies the maximum number of backup copies.", &
321 : usage="BACKUP_COPIES {int}", &
322 24239 : default_i_val=1)
323 24239 : CALL section_add_keyword(print_key, keyword)
324 24239 : CALL keyword_release(keyword)
325 24239 : CALL section_add_subsection(subsection, print_key)
326 24239 : CALL section_release(print_key)
327 :
328 : CALL cp_print_key_section_create( &
329 : print_key, __LOCATION__, "RESTART_HISTORY", &
330 : description="Dumps unique MO restart files during the run keeping all of them.", &
331 : print_level=low_print_level, common_iter_levels=0, &
332 : each_iter_names=s2a("__ROOT__", "MD", "GEO_OPT", "ROT_OPT", "NEB", "METADYNAMICS", "QS_SCF"), &
333 : each_iter_values=[500, 500, 500, 500, 500, 500, 500], &
334 24239 : filename="RESTART")
335 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
336 : description="Specifies the maximum number of backup copies.", &
337 : usage="BACKUP_COPIES {int}", &
338 24239 : default_i_val=1)
339 24239 : CALL section_add_keyword(print_key, keyword)
340 24239 : CALL keyword_release(keyword)
341 24239 : CALL section_add_subsection(subsection, print_key)
342 24239 : CALL section_release(print_key)
343 :
344 : CALL cp_print_key_section_create(print_key, __LOCATION__, "iteration_info", &
345 : description="Controls the printing of basic iteration information during the SCF.", &
346 24239 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
347 : CALL keyword_create(keyword, __LOCATION__, name="time_cumul", &
348 : description="If the printkey is activated switches the printing of timings"// &
349 : " to cumulative (over the SCF).", &
350 24239 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
351 24239 : CALL section_add_keyword(print_key, keyword)
352 24239 : CALL keyword_release(keyword)
353 24239 : CALL section_add_subsection(subsection, print_key)
354 24239 : CALL section_release(print_key)
355 :
356 : CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
357 : description="Controls the printing of basic information during the SCF.", &
358 24239 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
359 24239 : CALL section_add_subsection(subsection, print_key)
360 24239 : CALL section_release(print_key)
361 :
362 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_ORTHONORMALITY", &
363 : description="Controls the printing relative to the orthonormality of MOs (CT S C).", &
364 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
365 24239 : CALL section_add_subsection(subsection, print_key)
366 24239 : CALL section_release(print_key)
367 :
368 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MAGNITUDE", &
369 : description="Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).", &
370 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
371 24239 : CALL section_add_subsection(subsection, print_key)
372 24239 : CALL section_release(print_key)
373 :
374 : CALL cp_print_key_section_create(print_key, __LOCATION__, "detailed_energy", &
375 : description="Controls the printing of detailed energy information.", &
376 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
377 24239 : CALL section_add_subsection(subsection, print_key)
378 24239 : CALL section_release(print_key)
379 :
380 : CALL cp_print_key_section_create(print_key, __LOCATION__, "diis_info", &
381 : description="Controls the printing of DIIS information.", &
382 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
383 24239 : CALL section_add_subsection(subsection, print_key)
384 24239 : CALL section_release(print_key)
385 :
386 : CALL cp_print_key_section_create(print_key, __LOCATION__, "total_densities", &
387 : description="Controls the printing of total densities.", &
388 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
389 24239 : CALL section_add_subsection(subsection, print_key)
390 24239 : CALL section_release(print_key)
391 :
392 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Lanczos", &
393 : description="Controls the printing of information on Lanczos refinement iterations.", &
394 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
395 24239 : CALL section_add_subsection(subsection, print_key)
396 24239 : CALL section_release(print_key)
397 :
398 : CALL cp_print_key_section_create( &
399 : print_key, __LOCATION__, "DIAG_SUB_SCF", &
400 : description="Controls the printing of information on subspace diagonalization internal loop. ", &
401 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
402 24239 : CALL section_add_subsection(subsection, print_key)
403 24239 : CALL section_release(print_key)
404 :
405 : CALL cp_print_key_section_create(print_key, __LOCATION__, "Davidson", &
406 : description="Controls the printing of information on Davidson iterations.", &
407 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
408 24239 : CALL section_add_subsection(subsection, print_key)
409 24239 : CALL section_release(print_key)
410 :
411 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FILTER_MATRIX", &
412 : description="Controls the printing of information on Filter Matrix method.", &
413 24239 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
414 24239 : CALL section_add_subsection(subsection, print_key)
415 24239 : CALL section_release(print_key)
416 :
417 : CALL keyword_create(keyword, __LOCATION__, name="DM_RESTART_WRITE", &
418 : description="Write the density matrix into a binary file at the end of the SCF.", &
419 24239 : usage="DM_RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
420 24239 : CALL section_add_keyword(subsection, keyword)
421 24239 : CALL keyword_release(keyword)
422 :
423 24239 : CALL section_add_subsection(section, subsection)
424 24239 : CALL section_release(subsection)
425 :
426 24239 : END SUBROUTINE create_scf_section
427 :
428 : ! **************************************************************************************************
429 : !> \brief creates the structure of the section with SCF parameters
430 : !> controlling an other loop
431 : !> \param section will contain the SCF section
432 : !> \author Joost VandeVondele [2006.03]
433 : ! **************************************************************************************************
434 34517 : SUBROUTINE create_outer_scf_section(section)
435 : TYPE(section_type), POINTER :: section
436 :
437 : TYPE(keyword_type), POINTER :: keyword
438 : TYPE(section_type), POINTER :: subsection
439 :
440 34517 : CPASSERT(.NOT. ASSOCIATED(section))
441 : CALL section_create(section, __LOCATION__, name="OUTER_SCF", &
442 : description="Controls an outer SCF loop, often used to stabilize difficult OT convergence, "// &
443 : "constraints, or other variables wrapped around the inner SCF cycle.", &
444 34517 : n_keywords=13, n_subsections=1, repeats=.FALSE.)
445 :
446 34517 : NULLIFY (keyword)
447 :
448 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
449 : description="Activates the outer SCF loop.", &
450 34517 : usage="&OUTER_SCF ON", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
451 34517 : CALL section_add_keyword(section, keyword)
452 34517 : CALL keyword_release(keyword)
453 :
454 : ! add CDFT_OPT section
455 34517 : NULLIFY (subsection)
456 34517 : CALL create_cdft_opt_section(subsection)
457 34517 : CALL section_add_subsection(section, subsection)
458 34517 : CALL section_release(subsection)
459 :
460 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
461 : description="Specifies which kind of outer SCF should be employed", &
462 : usage="TYPE DDAPC_CONSTRAINT ", &
463 : default_i_val=outer_scf_none, &
464 : enum_c_vals=s2a("DDAPC_CONSTRAINT", "S2_CONSTRAINT", &
465 : "BASIS_CENTER_OPT", "CDFT_CONSTRAINT", "NONE"), &
466 : enum_desc=s2a("Enforce a constraint on the DDAPC, requires the corresponding section", &
467 : "Enforce a constraint on the S2, requires the corresponding section", &
468 : "Optimize positions of basis functions, if atom types FLOATING_BASIS_CENTER "// &
469 : "are defined", &
470 : "Enforce a constraint on a generic CDFT weight population. "// &
471 : "Requires the corresponding section QS&CDFT"// &
472 : " which determines the type of weight used.", &
473 : "Do nothing in the outer loop, useful for resetting the inner loop,"), &
474 : enum_i_vals=[outer_scf_ddapc_constraint, outer_scf_s2_constraint, &
475 34517 : outer_scf_basis_center_opt, outer_scf_cdft_constraint, outer_scf_none])
476 34517 : CALL section_add_keyword(section, keyword)
477 34517 : CALL keyword_release(keyword)
478 :
479 : CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZER", &
480 : description="Method used to bring the outer loop to a stationary point", &
481 : usage="OPTIMIZER SD", &
482 : default_i_val=outer_scf_optimizer_none, &
483 : enum_c_vals=s2a("SD", "DIIS", "NONE", "BISECT", "BROYDEN", "NEWTON", "SECANT", "NEWTON_LS"), &
484 : enum_desc=s2a("Takes steps in the direction of the gradient, multiplied by step_size", &
485 : "Uses a Direct Inversion in the Iterative Subspace method", &
486 : "Do nothing, useful only with the none type", &
487 : "Bisection of the gradient, useful for difficult one dimensional cases", &
488 : "Broyden's method. Variant defined in BROYDEN_TYPE.", &
489 : "Newton's method. Only compatible with CDFT constraints.", &
490 : "Secant method. Only for one dimensional cases. See Broyden for "// &
491 : "multidimensional cases.", &
492 : "Newton's method with backtracking line search to find the optimal step size. "// &
493 : "Only compatible with CDFT constraints. Starts from the regular Newton solution "// &
494 : "and successively reduces the step size until the L2 norm of the CDFT gradient "// &
495 : "decreases or MAX_LS steps is reached. Potentially very expensive because "// &
496 : "each iteration performs a full SCF calculation."), &
497 : enum_i_vals=[outer_scf_optimizer_sd, outer_scf_optimizer_diis, outer_scf_optimizer_none, &
498 : outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
499 : outer_scf_optimizer_newton, outer_scf_optimizer_secant, &
500 34517 : outer_scf_optimizer_newton_ls])
501 34517 : CALL section_add_keyword(section, keyword)
502 34517 : CALL keyword_release(keyword)
503 :
504 : CALL keyword_create(keyword, __LOCATION__, name="BISECT_TRUST_COUNT", &
505 : description="Maximum number of times the same point will be used in bisection,"// &
506 : " a small number guards against the effect of wrongly converged states.", &
507 34517 : usage="BISECT_TRUST_COUNT 5", default_i_val=10)
508 34517 : CALL section_add_keyword(section, keyword)
509 34517 : CALL keyword_release(keyword)
510 :
511 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
512 : description="The target gradient of the outer SCF variables. "// &
513 : "Notice that the EPS_SCF of the inner loop also determines "// &
514 : "the value that can be reached in the outer loop, "// &
515 : "typically EPS_SCF of the outer loop must be smaller "// &
516 : "than or equal to EPS_SCF of the inner loop.", &
517 34517 : usage="EPS_SCF 1.0E-6 ", default_r_val=1.0E-5_dp)
518 34517 : CALL section_add_keyword(section, keyword)
519 34517 : CALL keyword_release(keyword)
520 :
521 : CALL keyword_create(keyword, __LOCATION__, name="DIIS_BUFFER_LENGTH", &
522 : description="Maximum number of DIIS vectors used ", &
523 34517 : usage="DIIS_BUFFER_LENGTH 5", default_i_val=3)
524 34517 : CALL section_add_keyword(section, keyword)
525 34517 : CALL keyword_release(keyword)
526 :
527 : CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
528 : description="Number of past states used in the extrapolation of the variables during e.g. MD", &
529 34517 : usage="EXTRAPOLATION_ORDER 5", default_i_val=3)
530 34517 : CALL section_add_keyword(section, keyword)
531 34517 : CALL keyword_release(keyword)
532 :
533 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
534 : description="Maximum number of outer SCF loops.", &
535 34517 : usage="MAX_SCF 20", default_i_val=50)
536 34517 : CALL section_add_keyword(section, keyword)
537 34517 : CALL keyword_release(keyword)
538 :
539 : CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", &
540 : description="The initial step_size used in the optimizer (currently steepest descent). "// &
541 : "Note that in cases where a sadle point is sought for (constrained DFT),"// &
542 : " this can be negative. For Newton and Broyden optimizers, use a value less/higher than "// &
543 : "the default 1.0 (in absolute value, the sign is not significant) to active an under/overrelaxed "// &
544 : "optimizer.", &
545 34517 : usage="STEP_SIZE -1.0", default_r_val=0.5_dp)
546 34517 : CALL section_add_keyword(section, keyword)
547 34517 : CALL keyword_release(keyword)
548 :
549 34517 : END SUBROUTINE create_outer_scf_section
550 :
551 : ! **************************************************************************************************
552 : !> \brief makes the orbital transformation section
553 : !> \param section ...
554 : !> \par History
555 : !> 11.2004 created [Joost VandeVondele]
556 : ! **************************************************************************************************
557 48478 : SUBROUTINE create_ot_section(section)
558 : TYPE(section_type), POINTER :: section
559 :
560 : TYPE(keyword_type), POINTER :: keyword
561 :
562 48478 : CPASSERT(.NOT. ASSOCIATED(section))
563 : CALL section_create(section, __LOCATION__, name="OT", &
564 : description="Sets the various options for the orbital transformation (OT) method. "// &
565 : "Default settings already provide an efficient, yet robust method. "// &
566 : "Most systems benefit from using the FULL_ALL preconditioner "// &
567 : "combined with a small value (0.001) of ENERGY_GAP. "// &
568 : "Well-behaved systems might benefit from using a DIIS minimizer. "//newline//newline// &
569 : "**Advantages:** "// &
570 : "It's fast, because no expensive diagonalisation is performed. "// &
571 : "If preconditioned correctly, method guaranteed to find minimum. "//newline//newline// &
572 : "**Disadvantages:** "// &
573 : "Sensitive to preconditioning. A good preconditioner can be expensive. "// &
574 : "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", &
575 : n_keywords=27, n_subsections=0, repeats=.FALSE., &
576 145434 : citations=[VandeVondele2003, Weber2008])
577 :
578 48478 : NULLIFY (keyword)
579 :
580 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
581 : description="controls the activation of the ot method", &
582 : usage="&OT T", &
583 : default_l_val=.FALSE., &
584 48478 : lone_keyword_l_val=.TRUE.)
585 48478 : CALL section_add_keyword(section, keyword)
586 48478 : CALL keyword_release(keyword)
587 :
588 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
589 : description="Algorithm to be used for OT", &
590 : usage="ALGORITHM STRICT", &
591 : default_i_val=ot_algo_taylor_or_diag, &
592 : enum_c_vals=s2a("STRICT", "IRAC"), &
593 : enum_desc=s2a("Strict orthogonality: Taylor or diagonalization based algorithm.", &
594 : "Orbital Transformation based Iterative Refinement "// &
595 : "of the Approximative Congruence transformation (OT/IR)."), &
596 : enum_i_vals=[ot_algo_taylor_or_diag, ot_algo_irac], &
597 193912 : citations=[VandeVondele2003, VandeVondele2005a, Weber2008])
598 48478 : CALL section_add_keyword(section, keyword)
599 48478 : CALL keyword_release(keyword)
600 :
601 : CALL keyword_create(keyword, __LOCATION__, name="IRAC_DEGREE", &
602 : description="The refinement polynomial degree (2, 3 or 4).", &
603 : usage="IRAC_DEGREE 4", &
604 48478 : default_i_val=4)
605 48478 : CALL section_add_keyword(section, keyword)
606 48478 : CALL keyword_release(keyword)
607 :
608 : CALL keyword_create(keyword, __LOCATION__, name="MAX_IRAC", &
609 : description="Maximum allowed refinement iteration.", &
610 : usage="MAX_IRAC 5", &
611 48478 : default_i_val=50)
612 48478 : CALL section_add_keyword(section, keyword)
613 48478 : CALL keyword_release(keyword)
614 :
615 : CALL keyword_create(keyword, __LOCATION__, name="ORTHO_IRAC", &
616 : description="The orthogonality method.", &
617 : usage="ORTHO_IRAC POLY", &
618 : default_i_val=ot_chol_irac, &
619 : enum_c_vals=s2a("CHOL", "POLY", "LWDN"), &
620 : enum_desc=s2a("Cholesky.", "Polynomial.", "Loewdin."), &
621 48478 : enum_i_vals=[ot_chol_irac, ot_poly_irac, ot_lwdn_irac])
622 48478 : CALL section_add_keyword(section, keyword)
623 48478 : CALL keyword_release(keyword)
624 :
625 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_FILTER_MATRIX", &
626 : description="Sets the threshold for filtering the matrices.", &
627 : usage="EPS_IRAC_FILTER_MATRIX 1.0E-5", &
628 48478 : default_r_val=0.0_dp)
629 48478 : CALL section_add_keyword(section, keyword)
630 48478 : CALL keyword_release(keyword)
631 :
632 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC", &
633 : description="Targeted accuracy during the refinement iteration.", &
634 : usage="EPS_IRAC 1.0E-5", &
635 48478 : default_r_val=1.0E-10_dp)
636 48478 : CALL section_add_keyword(section, keyword)
637 48478 : CALL keyword_release(keyword)
638 :
639 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_QUICK_EXIT", &
640 : description="Only one extra refinement iteration is "// &
641 : "done when the norm is below this value.", &
642 : usage="EPS_IRAC_QUICK_EXIT 1.0E-2", &
643 48478 : default_r_val=1.0E-5_dp)
644 48478 : CALL section_add_keyword(section, keyword)
645 48478 : CALL keyword_release(keyword)
646 :
647 : CALL keyword_create(keyword, __LOCATION__, name="EPS_IRAC_SWITCH", &
648 : description="The algorithm switches to the polynomial "// &
649 : "refinement when the norm is below this value.", &
650 : usage="EPS_IRAC_SWITCH 1.0E-3", &
651 48478 : default_r_val=1.0E-2_dp)
652 48478 : CALL section_add_keyword(section, keyword)
653 48478 : CALL keyword_release(keyword)
654 :
655 : CALL keyword_create(keyword, __LOCATION__, name="ON_THE_FLY_LOC", &
656 : description="On the fly localization of the molecular orbitals. "// &
657 : "Can only be used with OT/IRAC.", &
658 : usage="ON_THE_FLY_LOC T", &
659 48478 : default_l_val=.FALSE.)
660 48478 : CALL section_add_keyword(section, keyword)
661 48478 : CALL keyword_release(keyword)
662 :
663 : CALL keyword_create( &
664 : keyword, __LOCATION__, name="MINIMIZER", &
665 : description="Minimizer to be used with the OT method", &
666 : usage="MINIMIZER DIIS", &
667 : default_i_val=ot_mini_cg, &
668 : enum_c_vals=s2a("SD", "CG", "DIIS", "BROYDEN"), &
669 : enum_desc=s2a("Steepest descent: not recommended", "Conjugate Gradients: most reliable, use for difficult systems."// &
670 : " The total energy should decrease at every OT CG step if the line search is appropriate.", &
671 : "Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster", &
672 : "Broyden mixing approximating the inverse Hessian"), &
673 48478 : enum_i_vals=[ot_mini_sd, ot_mini_cg, ot_mini_diis, ot_mini_broyden])
674 48478 : CALL section_add_keyword(section, keyword)
675 48478 : CALL keyword_release(keyword)
676 :
677 : CALL keyword_create(keyword, __LOCATION__, name="SAFE_DIIS", &
678 : variants=["SAFER_DIIS"], &
679 : description="Reject DIIS steps if they point away from the"// &
680 : " minimum, do SD in that case.", &
681 96956 : usage="SAFE_DIIS ON", default_l_val=.TRUE.)
682 48478 : CALL section_add_keyword(section, keyword)
683 48478 : CALL keyword_release(keyword)
684 :
685 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_DIIS", &
686 : description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// &
687 : " SCF cycles after a switch to DIIS (see eps_diis).", &
688 : usage="MAX_SCF_DIIS 20", &
689 48478 : default_i_val=0)
690 48478 : CALL section_add_keyword(section, keyword)
691 48478 : CALL keyword_release(keyword)
692 :
693 : CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", &
694 : variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), &
695 : description="Number of history vectors to be used with DIIS or BROYDEN", &
696 : usage="N_DIIS 4", &
697 48478 : default_i_val=7)
698 48478 : CALL section_add_keyword(section, keyword)
699 48478 : CALL keyword_release(keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_BETA", &
702 : description="Underrelaxation for the broyden mixer", &
703 : usage="BROYDEN_BETA 0.9", &
704 48478 : default_r_val=0.9_dp)
705 48478 : CALL section_add_keyword(section, keyword)
706 48478 : CALL keyword_release(keyword)
707 :
708 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_GAMMA", &
709 : description="Backtracking parameter", &
710 : usage="BROYDEN_GAMMA 0.5", &
711 48478 : default_r_val=0.5_dp)
712 48478 : CALL section_add_keyword(section, keyword)
713 48478 : CALL keyword_release(keyword)
714 :
715 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA", &
716 : description="Curvature of energy functional.", &
717 : usage="BROYDEN_SIGMA 0.25", &
718 48478 : default_r_val=0.25_dp)
719 48478 : CALL section_add_keyword(section, keyword)
720 48478 : CALL keyword_release(keyword)
721 :
722 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ETA", &
723 : description="Dampening of estimated energy curvature.", &
724 : usage="BROYDEN_ETA 0.7", &
725 48478 : default_r_val=0.7_dp)
726 48478 : CALL section_add_keyword(section, keyword)
727 48478 : CALL keyword_release(keyword)
728 :
729 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_OMEGA", &
730 : description="Growth limit of curvature.", &
731 : usage="BROYDEN_OMEGA 1.1", &
732 48478 : default_r_val=1.1_dp)
733 48478 : CALL section_add_keyword(section, keyword)
734 48478 : CALL keyword_release(keyword)
735 :
736 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_DECREASE", &
737 : description="Reduction of curvature on bad approximation.", &
738 : usage="BROYDEN_SIGMA_DECREASE 0.7", &
739 48478 : default_r_val=0.7_dp)
740 48478 : CALL section_add_keyword(section, keyword)
741 48478 : CALL keyword_release(keyword)
742 :
743 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_SIGMA_MIN", &
744 : description="Minimum adaptive curvature.", &
745 : usage="BROYDEN_SIGMA_MIN 0.05", &
746 48478 : default_r_val=0.05_dp)
747 48478 : CALL section_add_keyword(section, keyword)
748 48478 : CALL keyword_release(keyword)
749 :
750 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_FORGET_HISTORY", &
751 : description="Forget history on bad approximation", &
752 : usage="BROYDEN_FORGET_HISTORY OFF", default_l_val=.FALSE., &
753 48478 : lone_keyword_l_val=.TRUE.)
754 48478 : CALL section_add_keyword(section, keyword)
755 48478 : CALL keyword_release(keyword)
756 :
757 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ADAPTIVE_SIGMA", &
758 : description="Enable adaptive curvature estimation", &
759 : usage="BROYDEN_ADAPTIVE_SIGMA ON", default_l_val=.TRUE., &
760 48478 : lone_keyword_l_val=.TRUE.)
761 48478 : CALL section_add_keyword(section, keyword)
762 48478 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_ENABLE_FLIP", &
765 : description="Ensure positive definite update", &
766 : usage="BROYDEN_ENABLE_FLIP ON", default_l_val=.TRUE., &
767 48478 : lone_keyword_l_val=.TRUE.)
768 48478 : CALL section_add_keyword(section, keyword)
769 48478 : CALL keyword_release(keyword)
770 :
771 : CALL keyword_create(keyword, __LOCATION__, name="LINESEARCH", &
772 : variants=["LINE_SEARCH"], &
773 : description="1D line search algorithm to be used with the OT minimizer,"// &
774 : " in increasing order of robustness and cost. MINIMIZER CG combined with"// &
775 : " LINESEARCH GOLD should always find an electronic minimum."// &
776 : " Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems"// &
777 : " in which successive OT CG steps do not decrease the total energy.", &
778 : usage="LINESEARCH GOLD", &
779 : default_i_val=ls_2pnt, &
780 : enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), &
781 : enum_desc=s2a("extrapolates usually based on 3 points, "// &
782 : "uses additional points on demand, very robust.", &
783 : "always take steps of fixed length", &
784 : "extrapolate based on 2 points", &
785 : "extrapolate based on 3 points", &
786 : "perform 1D golden section search of the minimum (very expensive)"), &
787 96956 : enum_i_vals=[ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold])
788 48478 : CALL section_add_keyword(section, keyword)
789 48478 : CALL keyword_release(keyword)
790 :
791 : CALL keyword_create( &
792 : keyword, __LOCATION__, name="STEPSIZE", &
793 : description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// &
794 : " or to improve the CG behavior in the first few steps."// &
795 : " The optimal value depends on the quality of the preconditioner."// &
796 : " A negative values leaves the choice to CP2K depending on the preconditioner.", &
797 : usage="STEPSIZE 0.4", &
798 48478 : default_r_val=-1.0_dp)
799 48478 : CALL section_add_keyword(section, keyword)
800 48478 : CALL keyword_release(keyword)
801 :
802 : CALL keyword_create(keyword, __LOCATION__, name="GOLD_TARGET", &
803 : description="Target relative uncertainty in the location of the minimum for LINESEARCH GOLD", &
804 : usage="GOLD_TARGET 0.1", &
805 48478 : default_r_val=0.01_dp)
806 48478 : CALL section_add_keyword(section, keyword)
807 48478 : CALL keyword_release(keyword)
808 :
809 : CALL keyword_create( &
810 : keyword, __LOCATION__, name="PRECONDITIONER", &
811 : description="Type of preconditioner to be used with all minimization schemes. "// &
812 : "They differ in effectiveness, cost of construction, cost of application. "// &
813 : "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
814 : usage="PRECONDITIONER FULL_ALL", &
815 : default_i_val=ot_precond_full_kinetic, &
816 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
817 : "NONE"), &
818 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
819 : "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
820 : "This preconditioner is recommended for almost all systems, except very large systems where "// &
821 : "make_preconditioner would dominate the total computational cost.", &
822 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
823 : "but cheaper to construct, "// &
824 : "might be somewhat less robust. Recommended for large systems.", &
825 : "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
826 : "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
827 : "use for very large systems.", &
828 : "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
829 : "skip preconditioning"), &
830 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
831 : ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none], &
832 193912 : citations=[VandeVondele2003, Weber2008, Schiffmann2015])
833 48478 : CALL section_add_keyword(section, keyword)
834 48478 : CALL keyword_release(keyword)
835 :
836 : CALL keyword_create(keyword, __LOCATION__, name="CHOLESKY", &
837 : description="If FULL_ALL the cholesky decomposition of the S matrix is used. "// &
838 : "Options on the algorithm to be used.", &
839 : usage="CHOLESKY REDUCE", default_i_val=cholesky_reduce, &
840 : enum_c_vals=s2a("OFF", "REDUCE", "RESTORE", "INVERSE", "INVERSE_DBCSR"), &
841 : enum_desc=s2a("The cholesky algorithm is not used", "Reduce is called", &
842 : "Reduce is replaced by two restore", &
843 : "Restore uses operator multiply by inverse of the triangular matrix", &
844 : "Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible"), &
845 48478 : enum_i_vals=[cholesky_off, cholesky_reduce, cholesky_restore, cholesky_inverse, cholesky_dbcsr])
846 48478 : CALL section_add_keyword(section, keyword)
847 48478 : CALL keyword_release(keyword)
848 :
849 : CALL keyword_create( &
850 : keyword, __LOCATION__, name="PRECOND_SOLVER", &
851 : description="How the preconditioner is applied to the residual.", &
852 : usage="PRECOND_SOLVER DIRECT", &
853 : default_i_val=ot_precond_solver_default, &
854 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY", "INVERSE_UPDATE"), &
855 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
856 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
857 : "Cholesky decomposition followed by explicit inversion "// &
858 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
859 : "Performs a Hotelling update of the inverse if a previous preconditioner is present. "// &
860 : "Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
861 : enum_i_vals=[ot_precond_solver_default, &
862 : ot_precond_solver_direct, &
863 : ot_precond_solver_inv_chol, &
864 48478 : ot_precond_solver_update])
865 48478 : CALL section_add_keyword(section, keyword)
866 48478 : CALL keyword_release(keyword)
867 :
868 : CALL keyword_create( &
869 : keyword, __LOCATION__, name="ENERGY_GAP", &
870 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
871 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
872 : "of the gap (can be a small number, e.g. 0.002)."// &
873 : " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// &
874 : " In general, higher values will tame the preconditioner in case of poor initial guesses."// &
875 : " A negative value will leave the choice to CP2K depending on type of preconditioner.", &
876 : usage="ENERGY_GAP 0.001", &
877 48478 : default_r_val=-1.0_dp)
878 48478 : CALL section_add_keyword(section, keyword)
879 48478 : CALL keyword_release(keyword)
880 :
881 : CALL keyword_create( &
882 : keyword, __LOCATION__, name="EPS_TAYLOR", &
883 : variants=["EPSTAYLOR"], &
884 : description="Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.", &
885 : usage="EPS_TAYLOR 1.0E-15", &
886 96956 : default_r_val=1.0E-16_dp)
887 48478 : CALL section_add_keyword(section, keyword)
888 48478 : CALL keyword_release(keyword)
889 :
890 : CALL keyword_create( &
891 : keyword, __LOCATION__, name="MAX_TAYLOR", &
892 : description="Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs"// &
893 : " a slightly higher order could sometimes result in a small speedup.", &
894 : usage="MAX_TAYLOR 5", &
895 48478 : default_i_val=4)
896 48478 : CALL section_add_keyword(section, keyword)
897 48478 : CALL keyword_release(keyword)
898 :
899 : CALL keyword_create(keyword, __LOCATION__, name="ROTATION", &
900 : description="Introduce additional variables so that rotations of the occupied"// &
901 : " subspace are allowed as well, only needed for cases where the energy is not invariant under"// &
902 : " a rotation of the occupied subspace such as non-singlet restricted calculations"// &
903 : " or fractional occupations.", &
904 : usage="ROTATION", lone_keyword_l_val=.TRUE., &
905 48478 : default_l_val=.FALSE.)
906 48478 : CALL section_add_keyword(section, keyword)
907 48478 : CALL keyword_release(keyword)
908 :
909 : CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
910 : description="Optimize orbital energies for use in Fermi-Dirac smearing "// &
911 : "(requires ROTATION and FD smearing to be active).", &
912 : usage="ENERGIES", lone_keyword_l_val=.TRUE., &
913 48478 : default_l_val=.FALSE.)
914 48478 : CALL section_add_keyword(section, keyword)
915 48478 : CALL keyword_release(keyword)
916 :
917 : CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_PRECONDITIONER", &
918 : description="Preconditioner with the occupation numbers (FD smearing)", &
919 : usage="OCCUPATION_PRECONDITIONER", lone_keyword_l_val=.TRUE., &
920 48478 : default_l_val=.FALSE.)
921 48478 : CALL section_add_keyword(section, keyword)
922 48478 : CALL keyword_release(keyword)
923 :
924 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY", &
925 : description="Add a non-diagonal energy penalty (FD smearing)", &
926 : usage="NONDIAG_ENERGY", lone_keyword_l_val=.TRUE., &
927 48478 : default_l_val=.FALSE.)
928 48478 : CALL section_add_keyword(section, keyword)
929 48478 : CALL keyword_release(keyword)
930 :
931 : CALL keyword_create(keyword, __LOCATION__, name="NONDIAG_ENERGY_STRENGTH", &
932 : description="The prefactor for the non-diagonal energy penalty (FD smearing)", &
933 48478 : usage="NONDIAG_ENERGY_STRENGTH", default_r_val=1.0_dp)
934 48478 : CALL section_add_keyword(section, keyword)
935 48478 : CALL keyword_release(keyword)
936 :
937 48478 : END SUBROUTINE create_ot_section
938 :
939 : ! **************************************************************************************************
940 : !> \brief creates the diagonalization section
941 : !> \param section ...
942 : !> \par History
943 : !> 10.2008 created [JGH]
944 : ! **************************************************************************************************
945 24239 : SUBROUTINE create_diagonalization_section(section)
946 : TYPE(section_type), POINTER :: section
947 :
948 : TYPE(keyword_type), POINTER :: keyword
949 : TYPE(section_type), POINTER :: subsection
950 :
951 24239 : CPASSERT(.NOT. ASSOCIATED(section))
952 : CALL section_create(section, __LOCATION__, name="DIAGONALIZATION", &
953 : description="Set up type and parameters for Kohn-Sham matrix diagonalization.", &
954 24239 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
955 :
956 24239 : NULLIFY (keyword)
957 :
958 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
959 : description="controls the activation of the diagonalization method", &
960 : usage="&DIAGONALIZATION T", &
961 : default_l_val=.FALSE., &
962 24239 : lone_keyword_l_val=.TRUE.)
963 24239 : CALL section_add_keyword(section, keyword)
964 24239 : CALL keyword_release(keyword)
965 :
966 : CALL keyword_create(keyword, __LOCATION__, name="ALGORITHM", &
967 : description="Algorithm to be used for diagonalization", &
968 : usage="ALGORITHM STANDARD", &
969 : default_i_val=diag_standard, &
970 : enum_c_vals=s2a("STANDARD", "OT", "LANCZOS", "DAVIDSON", "FILTER_MATRIX"), &
971 : enum_desc=s2a("Standard diagonalization: LAPACK methods or Jacobi.", &
972 : "Iterative diagonalization using OT method", &
973 : "Block Krylov-space approach to self-consistent diagonalisation", &
974 : "Preconditioned blocked Davidson", &
975 : "Filter matrix diagonalization"), &
976 : enum_i_vals=[diag_standard, diag_ot, diag_block_krylov, diag_block_davidson, &
977 24239 : diag_filter_matrix])
978 24239 : CALL section_add_keyword(section, keyword)
979 24239 : CALL keyword_release(keyword)
980 :
981 : CALL keyword_create(keyword, __LOCATION__, name="JACOBI_THRESHOLD", &
982 : description="Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations", &
983 : usage="JACOBI_THRESHOLD 1.0E-6", &
984 : default_r_val=1.0E-7_dp, &
985 48478 : citations=[Stewart1982])
986 24239 : CALL section_add_keyword(section, keyword)
987 24239 : CALL keyword_release(keyword)
988 :
989 : CALL keyword_create(keyword, __LOCATION__, name="EPS_JACOBI", &
990 : description="Below this threshold value for the SCF convergence the pseudo-diagonalization "// &
991 : "method using Jacobi rotations is activated. This method is much faster than a "// &
992 : "real diagonalization and it is even speeding up while achieving full convergence. "// &
993 : "However, it needs a pre-converged wavefunction obtained by at least one real "// &
994 : "diagonalization which is further optimized while keeping the original eigenvalue "// &
995 : "spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed "// &
996 : "up calculations for large systems e.g. using a semi-empirical method.", &
997 : usage="EPS_JACOBI 1.0E-5", &
998 : default_r_val=0.0_dp, &
999 48478 : citations=[Stewart1982])
1000 24239 : CALL section_add_keyword(section, keyword)
1001 24239 : CALL keyword_release(keyword)
1002 :
1003 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT", &
1004 : description="Required accuracy in iterative diagonalization as compared to current SCF convergence", &
1005 : usage="EPS_ADAPT 0.01", &
1006 24239 : default_r_val=0._dp)
1007 24239 : CALL section_add_keyword(section, keyword)
1008 24239 : CALL keyword_release(keyword)
1009 :
1010 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1011 : description="Maximum number of iterations in iterative diagonalization", &
1012 : usage="MAX_ITER 20", &
1013 24239 : default_i_val=2)
1014 24239 : CALL section_add_keyword(section, keyword)
1015 24239 : CALL keyword_release(keyword)
1016 :
1017 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
1018 : description="Required accuracy in iterative diagonalization", &
1019 : usage="EPS_ITER 1.e-8", &
1020 24239 : default_r_val=1.e-8_dp)
1021 24239 : CALL section_add_keyword(section, keyword)
1022 24239 : CALL keyword_release(keyword)
1023 :
1024 24239 : NULLIFY (subsection)
1025 24239 : CALL create_ot_section(subsection)
1026 24239 : CALL section_add_subsection(section, subsection)
1027 24239 : CALL section_release(subsection)
1028 :
1029 24239 : NULLIFY (subsection)
1030 24239 : CALL create_krylov_section(subsection)
1031 24239 : CALL section_add_subsection(section, subsection)
1032 24239 : CALL section_release(subsection)
1033 :
1034 24239 : NULLIFY (subsection)
1035 24239 : CALL create_diag_subspace_section(subsection)
1036 24239 : CALL section_add_subsection(section, subsection)
1037 24239 : CALL section_release(subsection)
1038 :
1039 24239 : NULLIFY (subsection)
1040 24239 : CALL create_davidson_section(subsection)
1041 24239 : CALL section_add_subsection(section, subsection)
1042 24239 : CALL section_release(subsection)
1043 :
1044 24239 : NULLIFY (subsection)
1045 24239 : CALL create_filtermatrix_section(subsection)
1046 24239 : CALL section_add_subsection(section, subsection)
1047 24239 : CALL section_release(subsection)
1048 :
1049 24239 : END SUBROUTINE create_diagonalization_section
1050 :
1051 : ! **************************************************************************************************
1052 : !> \brief ...
1053 : !> \param section ...
1054 : ! **************************************************************************************************
1055 24239 : SUBROUTINE create_davidson_section(section)
1056 : TYPE(section_type), POINTER :: section
1057 :
1058 : TYPE(keyword_type), POINTER :: keyword
1059 :
1060 24239 : CPASSERT(.NOT. ASSOCIATED(section))
1061 : CALL section_create(section, __LOCATION__, name="DAVIDSON", &
1062 : description=" ", &
1063 24239 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1064 :
1065 24239 : NULLIFY (keyword)
1066 :
1067 : CALL keyword_create( &
1068 : keyword, __LOCATION__, name="PRECONDITIONER", &
1069 : description="Type of preconditioner to be used with all minimization schemes. ", &
1070 : usage="PRECONDITIONER FULL_ALL", &
1071 : default_i_val=ot_precond_full_all, &
1072 : enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "NONE"), &
1073 : enum_desc=s2a("Most effective state selective preconditioner based on diagonalization ", &
1074 : "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
1075 : "but cheaper to construct, might be somewhat less robust. Recommended for large systems.", &
1076 : "skip preconditioning"), &
1077 : enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_none], &
1078 48478 : citations=[VandeVondele2003])
1079 24239 : CALL section_add_keyword(section, keyword)
1080 24239 : CALL keyword_release(keyword)
1081 :
1082 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_SOLVER", &
1083 : description="How the preconditioner is applied to the residual.", &
1084 : usage="PRECOND_SOLVER DIRECT", &
1085 : default_i_val=ot_precond_solver_default, &
1086 : enum_c_vals=s2a("DEFAULT", "DIRECT", "INVERSE_CHOLESKY"), &
1087 : enum_desc=s2a("the default", "Cholesky decomposition followed by triangular solve "// &
1088 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)", &
1089 : "Cholesky decomposition followed by explicit inversion "// &
1090 : "(works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)"), &
1091 : enum_i_vals=[ot_precond_solver_default, &
1092 : ot_precond_solver_direct, &
1093 24239 : ot_precond_solver_inv_chol])
1094 24239 : CALL section_add_keyword(section, keyword)
1095 24239 : CALL keyword_release(keyword)
1096 :
1097 : CALL keyword_create( &
1098 : keyword, __LOCATION__, name="ENERGY_GAP", &
1099 : description="Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, "// &
1100 : "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// &
1101 : "of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2)"// &
1102 : " will tame the preconditioner in case of poor initial guesses.", &
1103 : usage="ENERGY_GAP 0.001", &
1104 24239 : default_r_val=0.2_dp)
1105 24239 : CALL section_add_keyword(section, keyword)
1106 24239 : CALL keyword_release(keyword)
1107 :
1108 : CALL keyword_create(keyword, __LOCATION__, name="NEW_PREC_EACH", &
1109 : description="Number of SCF iterations after which a new Preconditioner is computed", &
1110 24239 : usage="NEW_PREC_EACH 10", default_i_val=20)
1111 24239 : CALL section_add_keyword(section, keyword)
1112 24239 : CALL keyword_release(keyword)
1113 :
1114 : CALL keyword_create(keyword, __LOCATION__, name="FIRST_PREC", &
1115 : description="First SCF iteration at which a Preconditioner is employed", &
1116 24239 : usage="FIRST_PREC 1", default_i_val=1)
1117 24239 : CALL section_add_keyword(section, keyword)
1118 24239 : CALL keyword_release(keyword)
1119 :
1120 : CALL keyword_create(keyword, __LOCATION__, name="CONV_MOS_PERCENT", &
1121 : description="Minimal percent of MOS that have to converge within the Davidson loop"// &
1122 : " before the SCF iteration is completed and a new Hamiltonian is computed", &
1123 24239 : usage="CONV_MOS_PERCENT 0.8", default_r_val=0.5_dp)
1124 24239 : CALL section_add_keyword(section, keyword)
1125 24239 : CALL keyword_release(keyword)
1126 :
1127 : CALL keyword_create(keyword, __LOCATION__, name="SPARSE_MOS", &
1128 : description="Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices", &
1129 : usage="SPARSE_MOS", default_l_val=.TRUE., &
1130 24239 : lone_keyword_l_val=.TRUE.)
1131 24239 : CALL section_add_keyword(section, keyword)
1132 24239 : CALL keyword_release(keyword)
1133 :
1134 24239 : END SUBROUTINE create_davidson_section
1135 :
1136 : ! **************************************************************************************************
1137 : !> \brief ...
1138 : !> \param section ...
1139 : ! **************************************************************************************************
1140 24239 : SUBROUTINE create_krylov_section(section)
1141 : TYPE(section_type), POINTER :: section
1142 :
1143 : TYPE(keyword_type), POINTER :: keyword
1144 :
1145 24239 : CPASSERT(.NOT. ASSOCIATED(section))
1146 : CALL section_create(section, __LOCATION__, name="KRYLOV", &
1147 : description=" ", &
1148 24239 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
1149 :
1150 24239 : NULLIFY (keyword)
1151 :
1152 : CALL keyword_create(keyword, __LOCATION__, name="NKRYLOV", &
1153 : description="Dimension of the Krylov space used for the Lanczos refinement", &
1154 : usage="NKRYLOV 20", &
1155 24239 : default_i_val=4)
1156 24239 : CALL section_add_keyword(section, keyword)
1157 24239 : CALL keyword_release(keyword)
1158 :
1159 : CALL keyword_create(keyword, __LOCATION__, name="NBLOCK", &
1160 : description="Size of the block of vectors refined simultaneously by the Lanczos procedure", &
1161 : usage="NBLOCK 1", &
1162 24239 : default_i_val=32)
1163 24239 : CALL section_add_keyword(section, keyword)
1164 24239 : CALL keyword_release(keyword)
1165 :
1166 : CALL keyword_create(keyword, __LOCATION__, name="EPS_KRYLOV", &
1167 : description="Convergence criterion for the MOs", &
1168 : usage="EPS_KRYLOV 0.00001", &
1169 24239 : default_r_val=0.0000001_dp)
1170 24239 : CALL section_add_keyword(section, keyword)
1171 24239 : CALL keyword_release(keyword)
1172 :
1173 : CALL keyword_create(keyword, __LOCATION__, name="EPS_STD_DIAG", &
1174 : description="Level of convergence to be reached before starting the Lanczos procedure."// &
1175 : " Above this threshold a standard diagonalization method is used."// &
1176 : " If negative Lanczos is started at the first iteration", &
1177 : usage="EPS_STD_DIAG 0.001", &
1178 24239 : default_r_val=-1.0_dp)
1179 24239 : CALL section_add_keyword(section, keyword)
1180 24239 : CALL keyword_release(keyword)
1181 :
1182 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_MOS_CONV", &
1183 : description="This requires to check the convergence of MOS also when standard "// &
1184 : "diagonalization steps are performed, if the block krylov approach is active.", &
1185 : usage="CHECK_MOS_CONV T", &
1186 : default_l_val=.FALSE., &
1187 24239 : lone_keyword_l_val=.TRUE.)
1188 24239 : CALL section_add_keyword(section, keyword)
1189 24239 : CALL keyword_release(keyword)
1190 :
1191 24239 : END SUBROUTINE create_krylov_section
1192 :
1193 : ! **************************************************************************************************
1194 : !> \brief ...
1195 : !> \param section ...
1196 : ! **************************************************************************************************
1197 24239 : SUBROUTINE create_diag_subspace_section(section)
1198 : TYPE(section_type), POINTER :: section
1199 :
1200 : TYPE(keyword_type), POINTER :: keyword
1201 : TYPE(section_type), POINTER :: subsection
1202 :
1203 24239 : CPASSERT(.NOT. ASSOCIATED(section))
1204 : CALL section_create(section, __LOCATION__, name="DIAG_SUB_SCF", &
1205 : description="Activation of self-consistenf subspace refinement by diagonalization "// &
1206 : "of H by adjusting the occupation but keeping the MOS unchanged.", &
1207 24239 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
1208 :
1209 24239 : NULLIFY (keyword, subsection)
1210 :
1211 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1212 : description="controls the activation of inner SCF loop to refine occupations in MOS subspace", &
1213 : usage="&DIAG_SUB_SCF T", &
1214 : default_l_val=.FALSE., &
1215 24239 : lone_keyword_l_val=.TRUE.)
1216 24239 : CALL section_add_keyword(section, keyword)
1217 24239 : CALL keyword_release(keyword)
1218 :
1219 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
1220 : description="Maximum number of iterations for the SCF inner loop", &
1221 : usage="MAX_ITER 20", &
1222 24239 : default_i_val=2)
1223 24239 : CALL section_add_keyword(section, keyword)
1224 24239 : CALL keyword_release(keyword)
1225 :
1226 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ENE", &
1227 : description="Required energy accuracy for convergence of subspace diagonalization", &
1228 : usage="EPS_ENE 1.e-8", &
1229 24239 : default_r_val=1.e-4_dp)
1230 24239 : CALL section_add_keyword(section, keyword)
1231 24239 : CALL keyword_release(keyword)
1232 :
1233 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ADAPT_SCF", &
1234 : description="Required density matrix accuracy as compared to current SCF convergence", &
1235 : usage="EPS_ADAPT_SCF 1.e-1", &
1236 24239 : default_r_val=1._dp)
1237 24239 : CALL section_add_keyword(section, keyword)
1238 24239 : CALL keyword_release(keyword)
1239 :
1240 : CALL keyword_create( &
1241 : keyword, __LOCATION__, name="EPS_SKIP_SUB_DIAG", &
1242 : description="Level of convergence to be reached before starting the internal loop of subspace rotations."// &
1243 : " Above this threshold only the outer diagonalization method is used."// &
1244 : " If negative the subspace rotation is started at the first iteration", &
1245 : usage="EPS_SKIP_SUB_DIAG 0.001", &
1246 24239 : default_r_val=-1.0_dp)
1247 24239 : CALL section_add_keyword(section, keyword)
1248 24239 : CALL keyword_release(keyword)
1249 :
1250 24239 : CALL create_mixing_section(subsection)
1251 24239 : CALL section_add_subsection(section, subsection)
1252 24239 : CALL section_release(subsection)
1253 24239 : END SUBROUTINE create_diag_subspace_section
1254 :
1255 : ! **************************************************************************************************
1256 : !> \brief Create CP2K input section for the smearing of occupation numbers
1257 : !> \param section ...
1258 : !> \date 27.08.2008
1259 : !> \author Matthias Krack (MK)
1260 : !> \version 1.0
1261 : ! **************************************************************************************************
1262 24239 : SUBROUTINE create_smear_section(section)
1263 :
1264 : TYPE(section_type), POINTER :: section
1265 :
1266 : TYPE(keyword_type), POINTER :: keyword
1267 :
1268 24239 : CPASSERT(.NOT. ASSOCIATED(section))
1269 :
1270 : CALL section_create(section, __LOCATION__, &
1271 : name="SMEAR", &
1272 : description="Controls smearing of MO occupation numbers for systems with small or zero gaps.", &
1273 : n_keywords=6, &
1274 : n_subsections=0, &
1275 24239 : repeats=.FALSE.)
1276 :
1277 24239 : NULLIFY (keyword)
1278 :
1279 : CALL keyword_create(keyword, __LOCATION__, &
1280 : name="_SECTION_PARAMETERS_", &
1281 : description="Controls the activation of smearing", &
1282 : usage="&SMEAR ON", &
1283 : default_l_val=.FALSE., &
1284 24239 : lone_keyword_l_val=.TRUE.)
1285 24239 : CALL section_add_keyword(section, keyword)
1286 24239 : CALL keyword_release(keyword)
1287 :
1288 : CALL keyword_create(keyword, __LOCATION__, &
1289 : name="METHOD", &
1290 : description="Selects the smearing method to apply.", &
1291 : usage="METHOD Fermi_Dirac", &
1292 : default_i_val=smear_gaussian, &
1293 : enum_c_vals=s2a("FERMI_DIRAC", "ENERGY_WINDOW", "LIST", "GAUSSIAN", &
1294 : "METHFESSEL_PAXTON", "MARZARI_VANDERBILT"), &
1295 : enum_i_vals=[smear_fermi_dirac, smear_energy_window, smear_list, &
1296 : smear_gaussian, smear_mp, smear_mv], &
1297 : enum_desc=s2a("Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE. "// &
1298 : "Use this method if the temperature equivalence is important for you, "// &
1299 : "e.g. if you want to compute some properties based on the occupations. "// &
1300 : "If you use this method without interest in electronic temperature, "// &
1301 : "it's suggested to use extrapolated result from finite ELECTRONIC_TEMPERATURE "// &
1302 : "to ELECTRONIC_TEMPERATURE = 0. Note the forces and stress are consistent "// &
1303 : "with the free energy and not with the extrapolated energy.", &
1304 : "Energy window defined by the keyword WINDOW_SIZE.", &
1305 : "Use a fixed list of occupations.", &
1306 : "Gaussian broadening with width SIGMA; should work well in most cases. "// &
1307 : "With this method you have to use extrapolated results from finite "// &
1308 : "SIGMA results to SIGMA = 0, but usually this value would not be quite "// &
1309 : "accurate without systematically reducing SIGMA. Note the forces and stress "// &
1310 : "are consistent with the free energy and not with the extrapolated energy.", &
1311 : "First-order Methfessel-Paxton distribution with width SIGMA. Don't "// &
1312 : "use it for semiconductors and insulators because the partial "// &
1313 : "occupancies can be unphysical and thus lead to wrong results.", &
1314 24239 : "Marzari-Vanderbilt cold smearing with width SIGMA."))
1315 24239 : CALL section_add_keyword(section, keyword)
1316 24239 : CALL keyword_release(keyword)
1317 :
1318 : CALL keyword_create(keyword, __LOCATION__, &
1319 : name="LIST", &
1320 : description="A list of fractional occupations to use. Must match the number of states "// &
1321 : "and sum up to the correct number of electrons", &
1322 : repeats=.FALSE., &
1323 : n_var=-1, &
1324 : type_of_var=real_t, &
1325 24239 : usage="LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0")
1326 24239 : CALL section_add_keyword(section, keyword)
1327 24239 : CALL keyword_release(keyword)
1328 :
1329 : CALL keyword_create(keyword, __LOCATION__, &
1330 : name="ELECTRONIC_TEMPERATURE", &
1331 : variants=s2a("ELEC_TEMP", "TELEC"), &
1332 : description="Electronic temperature used for Fermi-Dirac smearing.", &
1333 : repeats=.FALSE., &
1334 : n_var=1, &
1335 : type_of_var=real_t, &
1336 : default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
1337 : unit_str="K", &
1338 24239 : usage="ELECTRONIC_TEMPERATURE [K] 300")
1339 24239 : CALL section_add_keyword(section, keyword)
1340 24239 : CALL keyword_release(keyword)
1341 :
1342 : CALL keyword_create(keyword, __LOCATION__, &
1343 : name="EPS_FERMI_DIRAC", &
1344 : description="Accuracy checks on occupation numbers use this as a tolerance", &
1345 : repeats=.FALSE., &
1346 : n_var=1, &
1347 : type_of_var=real_t, &
1348 : default_r_val=1.0E-10_dp, &
1349 24239 : usage="EPS_FERMI_DIRAC 1.0E-6")
1350 24239 : CALL section_add_keyword(section, keyword)
1351 24239 : CALL keyword_release(keyword)
1352 :
1353 : CALL keyword_create(keyword, __LOCATION__, &
1354 : name="SIGMA", &
1355 : description="Smearing width sigma (in energy units) in the case of "// &
1356 : "Gaussian, Methfessel-Paxton or Marzari-Vanderbilt smearing.", &
1357 : repeats=.FALSE., &
1358 : n_var=1, &
1359 : type_of_var=real_t, &
1360 : default_r_val=0.002_dp, &
1361 : unit_str="au_e", &
1362 24239 : usage="SIGMA [eV] 0.2")
1363 24239 : CALL section_add_keyword(section, keyword)
1364 24239 : CALL keyword_release(keyword)
1365 :
1366 : CALL keyword_create(keyword, __LOCATION__, &
1367 : name="WINDOW_SIZE", &
1368 : description="Size of the energy window centred at the Fermi level", &
1369 : repeats=.FALSE., &
1370 : n_var=1, &
1371 : type_of_var=real_t, &
1372 : default_r_val=0.0_dp, &
1373 : unit_str="au_e", &
1374 24239 : usage="WINDOW_SIZE [eV] 0.3")
1375 24239 : CALL section_add_keyword(section, keyword)
1376 24239 : CALL keyword_release(keyword)
1377 :
1378 : CALL keyword_create(keyword, __LOCATION__, name="FIXED_MAGNETIC_MOMENT", &
1379 : description="Imposed difference between the numbers of electrons of spin up "// &
1380 : "and spin down: m = n(up) - n(down). A negative value (default) allows "// &
1381 : "for a change of the magnetic moment. -1 specifically keeps an integer "// &
1382 : "number of spin up and spin down electrons.", &
1383 : repeats=.FALSE., &
1384 : n_var=1, &
1385 : type_of_var=real_t, &
1386 : default_r_val=-100.0_dp, &
1387 24239 : usage="FIXED_MAGNETIC_MOMENT 1.5")
1388 24239 : CALL section_add_keyword(section, keyword)
1389 24239 : CALL keyword_release(keyword)
1390 :
1391 24239 : END SUBROUTINE create_smear_section
1392 :
1393 : ! **************************************************************************************************
1394 : !> \brief Creates the input section for defining CDFT constraints.
1395 : !> \param section the section to create
1396 : ! **************************************************************************************************
1397 10278 : SUBROUTINE create_cdft_control_section(section)
1398 : TYPE(section_type), POINTER :: section
1399 :
1400 : TYPE(keyword_type), POINTER :: keyword
1401 : TYPE(section_type), POINTER :: group_section, print_key, subsection
1402 :
1403 10278 : NULLIFY (keyword, subsection, group_section, print_key)
1404 :
1405 10278 : CPASSERT(.NOT. ASSOCIATED(section))
1406 : CALL section_create(section, __LOCATION__, name="CDFT", &
1407 : description="Parameters needed to set up a constrained DFT calculation."// &
1408 : " Each repetition of the ATOM_GROUP section defines a new constraint."// &
1409 : " The constraint(s) is (are) converged in a separate external SCF loop with settings"// &
1410 : " read from the OUTER_SCF section. Supported constraints: Becke and Gaussian"// &
1411 : " Hirshfeld (partial).", n_keywords=8, n_subsections=2, &
1412 30834 : repeats=.FALSE., citations=[Holmberg2017, Holmberg2018])
1413 :
1414 10278 : NULLIFY (subsection, keyword)
1415 10278 : CALL create_outer_scf_section(subsection)
1416 10278 : CALL section_add_subsection(section, subsection)
1417 10278 : CALL section_release(subsection)
1418 :
1419 10278 : CALL create_becke_constraint_section(subsection)
1420 10278 : CALL section_add_subsection(section, subsection)
1421 10278 : CALL section_release(subsection)
1422 :
1423 10278 : CALL create_hirshfeld_constraint_section(subsection)
1424 10278 : CALL section_add_subsection(section, subsection)
1425 10278 : CALL section_release(subsection)
1426 :
1427 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_CONSTRAINT", &
1428 : description="Specifies the type of constraint used.", &
1429 : usage="TYPE_OF_CONSTRAINT (NONE|HIRSHFELD|BECKE)", &
1430 : enum_c_vals=s2a("NONE", "HIRSHFELD", "BECKE"), &
1431 : enum_i_vals=[outer_scf_none, outer_scf_hirshfeld_constraint, &
1432 : outer_scf_becke_constraint], &
1433 : enum_desc=s2a("No constraint (disables section).", &
1434 : "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// &
1435 : "Requires corresponding section. Not as extensively tested.", &
1436 : "Becke constraint. Requires corresponding section."), &
1437 : citations=[Becke1988b], &
1438 20556 : default_i_val=outer_scf_none)
1439 10278 : CALL section_add_keyword(section, keyword)
1440 10278 : CALL keyword_release(keyword)
1441 :
1442 : CALL keyword_create(keyword, __LOCATION__, name="STRENGTH", &
1443 : description="Constraint force constants (Lagrange multipliers). "// &
1444 : "Give one value per constraint group.", &
1445 : type_of_var=real_t, n_var=-1, &
1446 10278 : default_r_val=0.0_dp)
1447 10278 : CALL section_add_keyword(section, keyword)
1448 10278 : CALL keyword_release(keyword)
1449 :
1450 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
1451 : description="Constraint target values. Give one value per constraint group. "// &
1452 : "The target value is the desired number of valence electrons, spin moment, or the number of "// &
1453 : "alpha or beta electrons on the atoms that define the constraint, suitably multiplied by "// &
1454 : "atomic coefficients in case a relative constraint between two sets of atoms is employed. "// &
1455 : "Note that core charges are not subtracted from the target value.", &
1456 : usage="TARGET {real}", repeats=.FALSE., &
1457 : type_of_var=real_t, n_var=-1, &
1458 10278 : default_r_val=0.0_dp)
1459 10278 : CALL section_add_keyword(section, keyword)
1460 10278 : CALL keyword_release(keyword)
1461 :
1462 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CHARGES", &
1463 : description="Calculate atomic CDFT charges with selected weight function"// &
1464 : " (Z = Z_core - Z_CDFT). With fragment based constraints, charges are"// &
1465 : " relative to the fragment reference state i.e. Z = Z_CDFT -"// &
1466 : " Z_frag_reference. Note: if the number of atoms is greater than the"// &
1467 : " default pw_pool max cache, calculation of atomic CDFT charges"// &
1468 : " will prompt harmless warnings during deallocation of atomic grids.", &
1469 : usage="ATOMIC_CHARGES", &
1470 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1471 10278 : CALL section_add_keyword(section, keyword)
1472 10278 : CALL keyword_release(keyword)
1473 :
1474 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_FILE_NAME", variants=["FRAGMENT_A_FILE"], &
1475 : description="Name of the reference total electron density cube file for fragment A."// &
1476 : " May include a path. The reference electron density needs to be outputted"// &
1477 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1478 : usage="FRAGMENT_A_FILE_NAME <FILENAME>", &
1479 20556 : default_lc_val="fragment_a.cube")
1480 10278 : CALL section_add_keyword(section, keyword)
1481 10278 : CALL keyword_release(keyword)
1482 :
1483 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_FILE_NAME", variants=["FRAGMENT_B_FILE"], &
1484 : description="Name of the reference total electron density cube file for fragment B."// &
1485 : " May include a path. The reference electron density needs to be outputted"// &
1486 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1487 : usage="FRAGMENT_B_FILE_NAME <FILENAME>", &
1488 20556 : default_lc_val="fragment_b.cube")
1489 10278 : CALL section_add_keyword(section, keyword)
1490 10278 : CALL keyword_release(keyword)
1491 :
1492 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_A_SPIN_FILE", &
1493 : variants=["FRAGMENT_A_SPIN_FILE_NAME"], &
1494 : description="Name of the reference spin density cube file for fragment A."// &
1495 : " May include a path. The reference spin density needs to be outputted"// &
1496 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1497 : usage="FRAGMENT_A_SPIN_FILE <FILENAME>", &
1498 20556 : default_lc_val="fragment_a_spin.cube")
1499 10278 : CALL section_add_keyword(section, keyword)
1500 10278 : CALL keyword_release(keyword)
1501 :
1502 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_B_SPIN_FILE", &
1503 : variants=["FRAGMENT_B_SPIN_FILE_NAME"], &
1504 : description="Name of the reference spin density cube file for fragment B."// &
1505 : " May include a path. The reference spin density needs to be outputted"// &
1506 : " on the same grid as the full system (same cutoff and cell, output stride 1).", &
1507 : usage="FRAGMENT_B_SPIN_FILE <FILENAME>", &
1508 20556 : default_lc_val="fragment_b_spin.cube")
1509 10278 : CALL section_add_keyword(section, keyword)
1510 10278 : CALL keyword_release(keyword)
1511 :
1512 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_A", &
1513 : description="Logical which determines if the reference spin difference density "// &
1514 : "(rho_alpha-rho_beta) for fragment A should be flipped. With default (off) "// &
1515 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1516 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1517 : "FLIP_FRAGMENT_B.", &
1518 : usage="FLIP_FRAGMENT_A", &
1519 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1520 10278 : CALL section_add_keyword(section, keyword)
1521 10278 : CALL keyword_release(keyword)
1522 :
1523 : CALL keyword_create(keyword, __LOCATION__, name="FLIP_FRAGMENT_B", &
1524 : description="Logical which determines if the reference spin difference density "// &
1525 : "(rho_alpha-rho_beta) for fragment B should be flipped. With default (off) "// &
1526 : "value, the fragment is constrained to have more alpha than beta electrons "// &
1527 : "if the isolated fragment has unpaired electrons. Useful in conjunction with "// &
1528 : "FLIP_FRAGMENT_A.", &
1529 : usage="FLIP_FRAGMENT_B", &
1530 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1531 10278 : CALL section_add_keyword(section, keyword)
1532 10278 : CALL keyword_release(keyword)
1533 :
1534 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
1535 : description="Controls the printing of basic info about the method.", &
1536 10278 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
1537 :
1538 : CALL section_create(subsection, __LOCATION__, name="WEIGHT_FUNCTION", &
1539 : description="Controls the printing of cube files with "// &
1540 : "the CDFT weight function(s). Intended for single-point testing. "// &
1541 : "In multistep simulations, generated cube files are overwritten each step.", &
1542 10278 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1543 :
1544 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
1545 : description="The stride (X,Y,Z) used to write the cube file "// &
1546 : "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1547 : " 1 number valid for all components.", &
1548 10278 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t)
1549 10278 : CALL section_add_keyword(subsection, keyword)
1550 10278 : CALL keyword_release(keyword)
1551 :
1552 10278 : CALL section_add_subsection(print_key, subsection)
1553 10278 : CALL section_release(subsection)
1554 :
1555 10278 : CALL section_add_subsection(section, print_key)
1556 10278 : CALL section_release(print_key)
1557 :
1558 : CALL section_create(group_section, __LOCATION__, name="ATOM_GROUP", &
1559 : description="Define a group of atoms for use in a CDFT constraint. Each repetition of "// &
1560 : "this section creates a new constraint.", &
1561 10278 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
1562 :
1563 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1564 : description="Specifies the list of atoms that are included in the constraint group.", &
1565 : usage="ATOMS {integer} {integer} .. {integer}", &
1566 10278 : n_var=-1, type_of_var=integer_t)
1567 10278 : CALL section_add_keyword(group_section, keyword)
1568 10278 : CALL keyword_release(keyword)
1569 :
1570 : CALL keyword_create(keyword, __LOCATION__, name="COEFF", &
1571 : description="Defines coefficients for the atoms in the list of atoms. Accepts values +/-1.0.", &
1572 : usage="COEFF 1.0 -1.0", repeats=.TRUE., &
1573 10278 : type_of_var=real_t, n_var=-1)
1574 10278 : CALL section_add_keyword(group_section, keyword)
1575 10278 : CALL keyword_release(keyword)
1576 :
1577 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_TYPE ", &
1578 : description="Determines what type of constraint to apply. ", &
1579 : usage="CONSTRAINT_TYPE (CHARGE|MAGNETIZATION|ALPHA|BETA)", &
1580 : enum_c_vals=s2a("CHARGE", "MAGNETIZATION", "ALPHA", "BETA"), &
1581 : enum_i_vals=[cdft_charge_constraint, cdft_magnetization_constraint, &
1582 : cdft_alpha_constraint, cdft_beta_constraint], &
1583 : enum_desc=s2a("Total charge density constraint (rho_alpha + rho_beta).", &
1584 : "Magnetization density constraint (rho_alpha - rho_beta).", &
1585 : "Alpha spin density constraint.", &
1586 : "Beta spin density constraint."), &
1587 10278 : default_i_val=cdft_charge_constraint)
1588 10278 : CALL section_add_keyword(group_section, keyword)
1589 10278 : CALL keyword_release(keyword)
1590 :
1591 : CALL keyword_create(keyword, __LOCATION__, name="FRAGMENT_CONSTRAINT", &
1592 : description="Use a fragment based constraint. "// &
1593 : "Takes as input the electron densities of two isolated fragments in the "// &
1594 : "same geometry that they have in the full system. "// &
1595 : "The isolated fragment densities are read from cube files defined in FRAGMENT_{A,B}_FILE. "// &
1596 : "For magnetization density constraints, additional files containing the spin difference "// &
1597 : "densities must be defined with the keywords FRAGMENT_{A,B}_SPIN_FILE. "// &
1598 : "With this keyword active, the target value of the constraint is calculated from the "// &
1599 : "the superposition of the isolated fragment densities. Supports only static calculations.", &
1600 : usage="FRAGMENT_CONSTRAINT", &
1601 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1602 10278 : CALL section_add_keyword(group_section, keyword)
1603 10278 : CALL keyword_release(keyword)
1604 :
1605 10278 : CALL section_add_subsection(section, group_section)
1606 10278 : CALL section_release(group_section)
1607 :
1608 : CALL section_create(group_section, __LOCATION__, name="DUMMY_ATOMS", &
1609 : description="Define an extra group of atoms for which only atomic CDFT charges "// &
1610 : "should be computed. The section cannot contain any constraint "// &
1611 : "atoms that were included in section ATOM_GROUP.", &
1612 10278 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1613 :
1614 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1615 : description="Specifies the list of atoms that are included in the DUMMY_ATOMS group.", &
1616 : usage="ATOMS {integer} {integer} .. {integer}", &
1617 10278 : n_var=-1, type_of_var=integer_t)
1618 10278 : CALL section_add_keyword(group_section, keyword)
1619 10278 : CALL keyword_release(keyword)
1620 :
1621 10278 : CALL section_add_subsection(section, group_section)
1622 10278 : CALL section_release(group_section)
1623 :
1624 : CALL keyword_create(keyword, __LOCATION__, name="REUSE_PRECOND", &
1625 : description="Reuse a previously built OT preconditioner between subsequent CDFT SCF iterations "// &
1626 : "if the inner OT SCF loop converged in PRECOND_FREQ steps or less. Intended mainly for MD "// &
1627 : "simulations with the FULL_ALL preconditioner to speed up the final iterations of the CDFT SCF loop.", &
1628 : usage="REUSE_PRECOND yes", repeats=.FALSE., n_var=1, &
1629 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1630 10278 : CALL section_add_keyword(section, keyword)
1631 10278 : CALL keyword_release(keyword)
1632 :
1633 : CALL keyword_create(keyword, __LOCATION__, name="PRECOND_FREQ", &
1634 : description="See REUSE_PRECOND.", &
1635 10278 : usage="PRECOND_FREQ {int}", default_i_val=0)
1636 10278 : CALL section_add_keyword(section, keyword)
1637 10278 : CALL keyword_release(keyword)
1638 :
1639 : CALL keyword_create(keyword, __LOCATION__, name="MAX_REUSE", &
1640 : description="Determines how many times a previously built preconditioner can be reused.", &
1641 10278 : usage="MAX_REUSE {int}", default_i_val=0)
1642 10278 : CALL section_add_keyword(section, keyword)
1643 10278 : CALL keyword_release(keyword)
1644 :
1645 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_HISTORY", &
1646 : description="Purge wavefunction and constraint history to improve SCF convergence during MD."// &
1647 : " Counts how often the convergence of the first CDFT SCF iteration takes 2 or more outer SCF"// &
1648 : " iterations and purges the history if the counter exceeds PURGE_FREQ, and PURGE_OFFSET"// &
1649 : " MD steps have passed since the last purge."// &
1650 : " The counter is zeroed after each purge.", &
1651 : usage="PURGE_HISTORY yes", repeats=.FALSE., n_var=1, &
1652 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1653 10278 : CALL section_add_keyword(section, keyword)
1654 10278 : CALL keyword_release(keyword)
1655 :
1656 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_FREQ", &
1657 : description="See PURGE_HISTORY.", &
1658 10278 : usage="PURGE_FREQ {int} ", default_i_val=1)
1659 10278 : CALL section_add_keyword(section, keyword)
1660 10278 : CALL keyword_release(keyword)
1661 :
1662 : CALL keyword_create(keyword, __LOCATION__, name="PURGE_OFFSET", &
1663 : description="See PURGE_HISTORY.", &
1664 10278 : usage="PURGE_OFFSET {int} ", default_i_val=1)
1665 10278 : CALL section_add_keyword(section, keyword)
1666 10278 : CALL keyword_release(keyword)
1667 :
1668 : CALL keyword_create(keyword, __LOCATION__, name="COUNTER", &
1669 : description="A counter to track the total number of energy evaluations. Needed by"// &
1670 : " some optimizers to print information. Useful mainly for restarts.", &
1671 10278 : usage="COUNTER {int} ", default_i_val=0)
1672 10278 : CALL section_add_keyword(section, keyword)
1673 10278 : CALL keyword_release(keyword)
1674 :
1675 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1676 : description="Precompute gradients due to constraint during"// &
1677 : " initial formation of constraint and store them in memory. Does"// &
1678 : " nothing if forces are not calculated.", &
1679 : usage="IN_MEMORY", &
1680 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1681 10278 : CALL section_add_keyword(section, keyword)
1682 10278 : CALL keyword_release(keyword)
1683 :
1684 10278 : END SUBROUTINE create_cdft_control_section
1685 :
1686 : ! **************************************************************************************************
1687 : !> \brief Creates the input section for defining Gaussian Hirshfeld CDFT constraints.
1688 : !> \param section the section to create
1689 : ! **************************************************************************************************
1690 10278 : SUBROUTINE create_hirshfeld_constraint_section(section)
1691 : TYPE(section_type), POINTER :: section
1692 :
1693 : TYPE(keyword_type), POINTER :: keyword
1694 :
1695 10278 : NULLIFY (keyword)
1696 :
1697 10278 : CPASSERT(.NOT. ASSOCIATED(section))
1698 : CALL section_create(section, __LOCATION__, name="HIRSHFELD_CONSTRAINT", &
1699 : description="Parameters for CDFT with a Gaussian Hirshfeld constraint.", &
1700 10278 : n_keywords=11, n_subsections=0, repeats=.FALSE.)
1701 :
1702 : CALL keyword_create(keyword, __LOCATION__, name="SHAPE_FUNCTION", &
1703 : description="Type of shape function used for Hirshfeld partitioning.", &
1704 : usage="SHAPE_FUNCTION {Gaussian,Density}", repeats=.FALSE., n_var=1, &
1705 : default_i_val=shape_function_gaussian, &
1706 : enum_c_vals=s2a("GAUSSIAN", "DENSITY"), &
1707 : enum_desc=s2a("One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.", &
1708 : "Atomic density expanded in terms of multiple Gaussians."), &
1709 10278 : enum_i_vals=[shape_function_gaussian, shape_function_density])
1710 10278 : CALL section_add_keyword(section, keyword)
1711 10278 : CALL keyword_release(keyword)
1712 :
1713 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_SHAPE", &
1714 : description="Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.", &
1715 : usage="GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1716 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1717 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1718 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1719 : " 1.0_dp radius for elements with a radius larger than this value.", &
1720 : "Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.", &
1721 : "Use van der Waals radii to construct Gaussians.", &
1722 : "Use covalent radii to construct Gaussians.", &
1723 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1724 10278 : default_i_val=radius_default)
1725 10278 : CALL section_add_keyword(section, keyword)
1726 10278 : CALL keyword_release(keyword)
1727 :
1728 : CALL keyword_create(keyword, __LOCATION__, name="GAUSSIAN_RADIUS", &
1729 : description="Radius parameter controlling the creation of Gaussians.", &
1730 : usage="GAUSSIAN_RADIUS <REAL>", &
1731 : unit_str="angstrom", &
1732 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1733 10278 : type_of_var=real_t, n_var=1)
1734 10278 : CALL section_add_keyword(section, keyword)
1735 10278 : CALL keyword_release(keyword)
1736 :
1737 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1738 : description="Defines custom radii to setup the spherical Gaussians. "// &
1739 : "Give one value per element in the same order as they "// &
1740 : "appear in the input coordinates.", &
1741 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1742 : unit_str="angstrom", &
1743 10278 : type_of_var=real_t, n_var=-1)
1744 10278 : CALL section_add_keyword(section, keyword)
1745 10278 : CALL keyword_release(keyword)
1746 :
1747 : CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", &
1748 : description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// &
1749 : "Gaussian than without unit conversion.", &
1750 : usage="USE_BOHR .TRUE.", &
1751 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1752 10278 : CALL section_add_keyword(section, keyword)
1753 10278 : CALL keyword_release(keyword)
1754 :
1755 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_DENSITY", &
1756 : description="Logical to control printing of Hirshfeld densities to .cube file.", &
1757 : usage="PRINT_DENSITY TRUE", &
1758 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1759 10278 : CALL section_add_keyword(section, keyword)
1760 10278 : CALL keyword_release(keyword)
1761 :
1762 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_MEMORY", &
1763 : description="Number of atomic gradients to store in memory.", &
1764 : usage="ATOMS_MEMORY", &
1765 : n_var=1, type_of_var=integer_t, &
1766 10278 : default_i_val=80)
1767 10278 : CALL section_add_keyword(section, keyword)
1768 10278 : CALL keyword_release(keyword)
1769 :
1770 : CALL keyword_create(keyword, __LOCATION__, name="USE_ATOMIC_CUTOFF", &
1771 : description="Logical to control use of ATOMIC_CUTOFF.", &
1772 : usage="USE_ATOMIC_CUTOFF TRUE", &
1773 10278 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1774 10278 : CALL section_add_keyword(section, keyword)
1775 10278 : CALL keyword_release(keyword)
1776 :
1777 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CUTOFF", &
1778 : description="Numerical cutoff for calculation of weight function.", &
1779 10278 : usage="EPS_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1780 10278 : CALL section_add_keyword(section, keyword)
1781 10278 : CALL keyword_release(keyword)
1782 :
1783 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_CUTOFF", &
1784 : description="Numerical cutoff for calculation of Hirshfeld densities.", &
1785 10278 : usage="ATOMIC_CUTOFF {real} ", default_r_val=1.0e-12_dp)
1786 10278 : CALL section_add_keyword(section, keyword)
1787 10278 : CALL keyword_release(keyword)
1788 :
1789 10278 : END SUBROUTINE create_hirshfeld_constraint_section
1790 :
1791 : ! **************************************************************************************************
1792 : !> \brief Create input section to define CDFT constraint settings specific to Becke weight function.
1793 : !> \param section the section to create
1794 : ! **************************************************************************************************
1795 10278 : SUBROUTINE create_becke_constraint_section(section)
1796 : TYPE(section_type), POINTER :: section
1797 :
1798 : TYPE(keyword_type), POINTER :: keyword
1799 :
1800 10278 : NULLIFY (keyword)
1801 10278 : CPASSERT(.NOT. ASSOCIATED(section))
1802 : CALL section_create(section, __LOCATION__, name="BECKE_CONSTRAINT", &
1803 : description="Define settings influencing the construction of the Becke weight function.", &
1804 20556 : n_keywords=13, repeats=.FALSE., citations=[Becke1988b])
1805 :
1806 : CALL keyword_create(keyword, __LOCATION__, name="ADJUST_SIZE", &
1807 : description="Adjust Becke cell boundaries with atomic"// &
1808 : " radii to generate a heteronuclear cutoff profile. These"// &
1809 : " radii are defined with the keyword ATOMIC_RADII.", &
1810 : usage="ADJUST_SIZE", &
1811 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1812 10278 : CALL section_add_keyword(section, keyword)
1813 10278 : CALL keyword_release(keyword)
1814 :
1815 : CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_RADII", &
1816 : description="Defines atomic radii to generate a heteronuclear cutoff profile."// &
1817 : " Give one value per element in the same order as they"// &
1818 : " appear in the input coordinates.", &
1819 : usage="ATOMIC_RADII {real} {real} {real}", repeats=.FALSE., &
1820 : unit_str="angstrom", &
1821 10278 : type_of_var=real_t, n_var=-1)
1822 10278 : CALL section_add_keyword(section, keyword)
1823 10278 : CALL keyword_release(keyword)
1824 :
1825 : CALL keyword_create(keyword, __LOCATION__, name="SHOULD_SKIP", &
1826 : description="If grid point is farther than GLOBAL_CUTOFF from all constraint atoms, "// &
1827 : "move directly to next grid point, thus saving computational resources.", &
1828 : usage="SHOULD_SKIP", &
1829 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1830 10278 : CALL section_add_keyword(section, keyword)
1831 10278 : CALL keyword_release(keyword)
1832 :
1833 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_CONFINE", &
1834 : description="Activates Gaussian cavity confinement. The constraint is evaluated only inside "// &
1835 : "the cavity. The cavity is formed by summing spherical Gaussians centered on the constraint atoms.", &
1836 : usage="CAVITY_CONFINE", &
1837 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1838 10278 : CALL section_add_keyword(section, keyword)
1839 10278 : CALL keyword_release(keyword)
1840 :
1841 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_SHAPE", &
1842 : description="Specifies the type of Gaussian cavity used.", &
1843 : usage="CAVITY_SHAPE (SINGLE|VDW|COVALENT|USER)", &
1844 : enum_c_vals=s2a("DEFAULT", "SINGLE", "VDW", "COVALENT", "USER"), &
1845 : enum_i_vals=[radius_default, radius_single, radius_vdw, radius_covalent, radius_user], &
1846 : enum_desc=s2a("Use covalent radii (in angstrom) to construct Gaussians, but fixed"// &
1847 : " 1.0_dp radius for elements with a radius larger than this value.", &
1848 : "Single Gaussian for all atom types with radius given by CAVITY_RADIUS.", &
1849 : "Use van der Waals radii to construct Gaussians.", &
1850 : "Use covalent radii to construct Gaussians.", &
1851 : "Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians."), &
1852 10278 : default_i_val=radius_default)
1853 10278 : CALL section_add_keyword(section, keyword)
1854 10278 : CALL keyword_release(keyword)
1855 :
1856 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_USE_BOHR", &
1857 : description="Convert the cavity radius from angstrom to bohr. This results in a larger"// &
1858 : " confinement cavity than without unit conversion.", &
1859 : usage="CAVITY_USE_BOHR TRUE", &
1860 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1861 10278 : CALL section_add_keyword(section, keyword)
1862 10278 : CALL keyword_release(keyword)
1863 :
1864 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_PRINT", &
1865 : description="Print cavity in Gaussian cube file format. Currently, printing options"// &
1866 : " are hardcoded.", &
1867 : usage="CAVITY_PRINT", &
1868 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1869 10278 : CALL section_add_keyword(section, keyword)
1870 10278 : CALL keyword_release(keyword)
1871 :
1872 : CALL keyword_create(keyword, __LOCATION__, name="CAVITY_RADIUS", &
1873 : description="Radius parameter controlling the creation of Gaussian cavity confinement.", &
1874 : usage="CAVITY_RADIUS <REAL>", &
1875 : unit_str="angstrom", &
1876 : default_r_val=cp_unit_to_cp2k(3.0_dp, "angstrom"), &
1877 10278 : type_of_var=real_t, n_var=1)
1878 10278 : CALL section_add_keyword(section, keyword)
1879 10278 : CALL keyword_release(keyword)
1880 :
1881 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CAVITY", &
1882 : description="Density threshold for cavity creation. Grid points where the Gaussian"// &
1883 : " density falls below the threshold are ignored.", &
1884 10278 : usage="EPS_CAVITY {real} ", default_r_val=1.0e-6_dp)
1885 10278 : CALL section_add_keyword(section, keyword)
1886 10278 : CALL keyword_release(keyword)
1887 :
1888 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_TYPE", &
1889 : description="Specifies the type of cutoff used when building the Becke weight function.", &
1890 : usage="CUTOFF_TYPE (GLOBAL|ELEMENT)", &
1891 : enum_c_vals=s2a("GLOBAL", "ELEMENT"), &
1892 : enum_i_vals=[becke_cutoff_global, becke_cutoff_element], &
1893 : enum_desc=s2a("Use a single value for all elements. Read from GLOBAL_CUTOFF.", &
1894 : "Use a different value for all elements. Values read from ELEMENT_CUTOFF."), &
1895 10278 : default_i_val=becke_cutoff_global)
1896 10278 : CALL section_add_keyword(section, keyword)
1897 10278 : CALL keyword_release(keyword)
1898 :
1899 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_CUTOFF", &
1900 : description="Parameter used to select which atoms contribute to the"// &
1901 : " weight function at each real space grid point.", &
1902 : usage="GLOBAL_CUTOFF <REAL>", &
1903 : unit_str="angstrom", &
1904 : default_r_val=cp_unit_to_cp2k(3.1750632515_dp, "angstrom"), &
1905 10278 : type_of_var=real_t, n_var=1)
1906 10278 : CALL section_add_keyword(section, keyword)
1907 10278 : CALL keyword_release(keyword)
1908 :
1909 : CALL keyword_create(keyword, __LOCATION__, name="ELEMENT_CUTOFF", &
1910 : description="Defines element specific cutoffs to decide which atoms contribute to the"// &
1911 : " weight function at each real space grid point. Give one value per element in the same"// &
1912 : " order as they appear in the coordinates.", &
1913 : usage="ELEMENT_CUTOFF {real} {real} {real}", repeats=.FALSE., &
1914 : unit_str="angstrom", &
1915 10278 : type_of_var=real_t, n_var=-1)
1916 10278 : CALL section_add_keyword(section, keyword)
1917 10278 : CALL keyword_release(keyword)
1918 :
1919 : CALL keyword_create(keyword, __LOCATION__, name="IN_MEMORY", &
1920 : description="Precompute gradients due to Becke constraint during"// &
1921 : " initial formation of constraint and store them in memory. Useful"// &
1922 : " in combination with confinement, memory intensive otherwise. Does"// &
1923 : " nothing if forces are not calculated.", &
1924 : usage="IN_MEMORY", &
1925 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1926 10278 : CALL section_add_keyword(section, keyword)
1927 10278 : CALL keyword_release(keyword)
1928 :
1929 10278 : END SUBROUTINE create_becke_constraint_section
1930 :
1931 : ! **************************************************************************************************
1932 : !> \brief creates the input section for parameters related to CDFT specific optimizers
1933 : !> \param section the section to be created
1934 : !> \par History
1935 : !> 03.2018 separated from create_outer_scf_section [Nico Holmberg]
1936 : !> \author Nico Holmberg
1937 : ! **************************************************************************************************
1938 34517 : SUBROUTINE create_cdft_opt_section(section)
1939 : TYPE(section_type), POINTER :: section
1940 :
1941 : TYPE(keyword_type), POINTER :: keyword
1942 :
1943 34517 : CPASSERT(.NOT. ASSOCIATED(section))
1944 : CALL section_create(section, __LOCATION__, name="CDFT_OPT", &
1945 : description="Parameters controlling optimization methods that are compatible "// &
1946 : "only with CDFT based constraints (i.e. CDFT SCF is active). Specifically, "// &
1947 : "the control parameters for the Broyden and Newton optimizers are defined in this "// &
1948 : "section.", &
1949 34517 : n_keywords=10, n_subsections=0, repeats=.FALSE.)
1950 :
1951 34517 : NULLIFY (keyword)
1952 :
1953 : CALL keyword_create(keyword, __LOCATION__, name="BROYDEN_TYPE", &
1954 : description="Specifies the Broyden optimizer variant to use.", &
1955 : usage="BROYDEN_TYPE BT1", &
1956 : default_i_val=broyden_type_1, &
1957 : enum_c_vals=s2a("BT1", "BT1_EXPLICIT", "BT2", "BT2_EXPLICIT", &
1958 : "BT1_LS", "BT1_EXPLICIT_LS", "BT2_LS", "BT2_EXPLICIT_LS"), &
1959 : enum_desc=s2a("Broyden's first method, also known as the good method. The initial Jacobian"// &
1960 : " is built from MD history if available. Otherwise switches to SD for one"// &
1961 : " SCF iteration until a Jacobian can be built from the SCF history.", &
1962 : "Same as BT1, but computes the explicit Jacobian with finite differences. "// &
1963 : "Requires a CDFT SCF procedure to be active.", &
1964 : "Same as BT1, but uses Broyden's second method, also known as the bad method.", &
1965 : "Same as BT1_EXPLICIT, but using Broyden's second method.", &
1966 : "Same as BT1, but uses backtracking line search for optimizing the step size "// &
1967 : "(see optimizer NEWTON_LS).", &
1968 : "Same as BT1_EXPLICIT, but uses backtracking line search for optimizing the step size.", &
1969 : "Same as BT2, but uses backtracking line search for optimizing the step size.", &
1970 : "Same as BT2_EXPLICIT, but uses backtracking line search for optimizing the step size."), &
1971 : enum_i_vals=[broyden_type_1, broyden_type_1_explicit, broyden_type_2, &
1972 : broyden_type_2_explicit, broyden_type_1_ls, broyden_type_1_explicit_ls, &
1973 34517 : broyden_type_2_ls, broyden_type_2_explicit_ls])
1974 34517 : CALL section_add_keyword(section, keyword)
1975 34517 : CALL keyword_release(keyword)
1976 :
1977 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_TYPE", &
1978 : description="Finite difference method used to calculate the inverse Jacobian "// &
1979 : "needed by some optimizers. Compatible only with CDFT constraints.", &
1980 : usage="JACOBIAN_TYPE FD1", &
1981 : default_i_val=jacobian_fd1, &
1982 : enum_c_vals=s2a("FD1", "FD1_BACKWARD", "FD2", "FD2_BACKWARD", "FD1_CENTRAL"), &
1983 : enum_desc=s2a("First order forward difference (one extra energy evaluation per constraint).", &
1984 : "First order backward difference (one extra energy evaluation per constraint).", &
1985 : "Second order forward difference (two extra energy evaluations per constraint).", &
1986 : "Second order backward difference (two extra energy evaluations per constraint).", &
1987 : "First order central difference (two extra energy evaluations per constraint)."), &
1988 : enum_i_vals=[jacobian_fd1, jacobian_fd1_backward, jacobian_fd2, &
1989 34517 : jacobian_fd2_backward, jacobian_fd1_central])
1990 34517 : CALL section_add_keyword(section, keyword)
1991 34517 : CALL keyword_release(keyword)
1992 :
1993 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_STEP", &
1994 : description="Step size to use in the calculation of the inverse Jacobian with finite differences. "// &
1995 : "Expects one value for all constraints, or one value per constraint.", &
1996 34517 : usage="JACOBIAN_STEP 5.0E-3 ", n_var=-1, default_r_val=5.0E-3_dp)
1997 34517 : CALL section_add_keyword(section, keyword)
1998 34517 : CALL keyword_release(keyword)
1999 :
2000 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_FREQ", &
2001 : description="Defines parameters that control how often the explicit Jacobian is built,"// &
2002 : " which is needed by some optimizers. Expects two values. The first value"// &
2003 : " determines how many consecutive CDFT SCF iterations should skip a rebuild,"// &
2004 : " whereas the latter how many MD steps. The values can be zero (meaning never"// &
2005 : " rebuild) or positive. Both values cannot be zero.", &
2006 : usage="JACOBIAN_FREQ 1 1", n_var=2, &
2007 34517 : default_i_vals=[1, 1], type_of_var=integer_t)
2008 34517 : CALL section_add_keyword(section, keyword)
2009 34517 : CALL keyword_release(keyword)
2010 :
2011 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_RESTART", &
2012 : description="Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.", &
2013 : usage="JACOBIAN_RESTART TRUE", &
2014 34517 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2015 34517 : CALL section_add_keyword(section, keyword)
2016 34517 : CALL keyword_release(keyword)
2017 :
2018 : CALL keyword_create(keyword, __LOCATION__, name="JACOBIAN_VECTOR", &
2019 : description="Defines the inverse Jacobian matrix. Useful for restarting calculations. "// &
2020 : "Expects n^2 values where n is the total number of constraints. "// &
2021 : "The matrix should be given in row major order.", &
2022 34517 : usage="JACOBIAN_VECTOR 1.0 0.0", n_var=-1, type_of_var=real_t)
2023 34517 : CALL section_add_keyword(section, keyword)
2024 34517 : CALL keyword_release(keyword)
2025 :
2026 : CALL keyword_create(keyword, __LOCATION__, name="MAX_LS", &
2027 : description="The maximum number of backtracking line search steps to perform.", &
2028 34517 : usage="MAX_LS 5", default_i_val=5)
2029 34517 : CALL section_add_keyword(section, keyword)
2030 34517 : CALL keyword_release(keyword)
2031 :
2032 : CALL keyword_create(keyword, __LOCATION__, name="FACTOR_LS", &
2033 : description="Control parameter for backtracking line search. The step size is reduced by "// &
2034 : "this factor on every line search iteration. Value must be between 0 and 1 (exclusive).", &
2035 34517 : usage="FACTOR_LS 0.5", default_r_val=0.5_dp)
2036 34517 : CALL section_add_keyword(section, keyword)
2037 34517 : CALL keyword_release(keyword)
2038 :
2039 : CALL keyword_create(keyword, __LOCATION__, name="CONTINUE_LS", &
2040 : description="Continue backtracking line search until MAX_LS steps are reached or the "// &
2041 : "norm of the CDFT gradient no longer decreases. Default (false) behavior exits the "// &
2042 : "line search procedure on the first step that the gradient decreases.", &
2043 : usage="CONTINUE_LS TRUE", &
2044 34517 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2045 34517 : CALL section_add_keyword(section, keyword)
2046 34517 : CALL keyword_release(keyword)
2047 :
2048 34517 : END SUBROUTINE create_cdft_opt_section
2049 :
2050 : ! **************************************************************************************************
2051 : !> \brief Create CP2K input section for the grand canonical ensemble DFT
2052 : !> \param section ...
2053 : !> \date
2054 : !> \author Ziwei Chai
2055 : !> \version 1.0
2056 : ! **************************************************************************************************
2057 24239 : SUBROUTINE create_gce_section(section)
2058 :
2059 : TYPE(section_type), POINTER :: section
2060 :
2061 : TYPE(keyword_type), POINTER :: keyword
2062 :
2063 24239 : CPASSERT(.NOT. ASSOCIATED(section))
2064 :
2065 : CALL section_create(section, __LOCATION__, &
2066 : name="GCE", &
2067 : description="Define the settings of the grand canonical ensemble DFT", &
2068 : n_keywords=3, &
2069 : n_subsections=0, &
2070 24239 : repeats=.FALSE.)
2071 :
2072 24239 : NULLIFY (keyword)
2073 :
2074 : CALL keyword_create(keyword, __LOCATION__, &
2075 : name="_SECTION_PARAMETERS_", &
2076 : description="Controls the activation of grand canonical ensemble DFT", &
2077 : usage="&GCE ON", &
2078 : default_l_val=.FALSE., &
2079 24239 : lone_keyword_l_val=.TRUE.)
2080 24239 : CALL section_add_keyword(section, keyword)
2081 24239 : CALL keyword_release(keyword)
2082 :
2083 : CALL keyword_create(keyword, __LOCATION__, &
2084 : name="TARGET_WORKFUNCTION", &
2085 : description="The user input target work function of the symmetric slab model", &
2086 : repeats=.FALSE., &
2087 : n_var=1, &
2088 : type_of_var=real_t, &
2089 : default_r_val=0.16_dp, &
2090 : unit_str="au_e", &
2091 24239 : usage="TARGET_WORKFUNCTION [eV] 0.16")
2092 24239 : CALL section_add_keyword(section, keyword)
2093 24239 : CALL keyword_release(keyword)
2094 :
2095 : CALL keyword_create(keyword, __LOCATION__, &
2096 : name="MIXING_COEF", &
2097 : description="The proportion of the target work function mixed with the "// &
2098 : "work function of the previous SCF iteration", &
2099 : repeats=.FALSE., &
2100 : n_var=1, &
2101 : type_of_var=real_t, &
2102 : default_r_val=0.3_dp, &
2103 24239 : usage="MIXING_COEF 0.3")
2104 24239 : CALL section_add_keyword(section, keyword)
2105 24239 : CALL keyword_release(keyword)
2106 :
2107 24239 : END SUBROUTINE create_gce_section
2108 :
2109 : END MODULE input_cp2k_scf
|
