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input_cp2k_ls.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief input for the linear scaling (LS) section
10!> \author Joost VandeVondele
11! **************************************************************************************************
12MODULE input_cp2k_ls
13 USE bibliography, ONLY: lin2009,&
14 lin2013,&
15 niklasson2003,&
16 shao2003,&
17 vandevondele2012
18 USE cp_output_handling, ONLY: cp_print_key_section_create,&
19 high_print_level
20 USE cp_units, ONLY: cp_unit_to_cp2k
21 USE input_constants, ONLY: &
22 ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, &
23 ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
24 ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, ls_scf_line_search_3point, &
25 ls_scf_line_search_3point_2d, ls_scf_pexsi, ls_scf_sign, ls_scf_sign_ns, &
26 ls_scf_sign_proot, ls_scf_sign_submatrix, ls_scf_submatrix_sign_direct, &
27 ls_scf_submatrix_sign_direct_muadj, ls_scf_submatrix_sign_direct_muadj_lowmem, &
28 ls_scf_submatrix_sign_ns, ls_scf_tc2, ls_scf_trs4
29 USE input_keyword_types, ONLY: keyword_create,&
30 keyword_release,&
31 keyword_type
32 USE input_section_types, ONLY: section_add_keyword,&
33 section_add_subsection,&
34 section_create,&
35 section_release,&
36 section_type
37 USE input_val_types, ONLY: integer_t,&
38 real_t
39 USE kinds, ONLY: dp
40 USE pao_input, ONLY: create_pao_section
41 USE qs_density_mixing_types, ONLY: create_mixing_section
42 USE string_utilities, ONLY: s2a
43#include "./base/base_uses.f90"
44
45 IMPLICIT NONE
46 PRIVATE
47
48 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ls'
49
50 PUBLIC :: create_ls_scf_section
51
52CONTAINS
53! **************************************************************************************************
54!> \brief creates the linear scaling scf section
55!> \param section ...
56!> \author Joost VandeVondele [2010-10]
57! **************************************************************************************************
58 SUBROUTINE create_ls_scf_section(section)
59 TYPE(section_type), POINTER :: section
60
61 TYPE(keyword_type), POINTER :: keyword
62 TYPE(section_type), POINTER :: subsection
63
64 cpassert(.NOT. ASSOCIATED(section))
65 CALL section_create(section, __location__, name="LS_SCF", &
66 description="Specifies the parameters of the linear scaling SCF routines", &
67 n_keywords=24, n_subsections=3, repeats=.false., &
68 citations=(/vandevondele2012/))
69
70 NULLIFY (keyword, subsection)
71
72 CALL keyword_create(keyword, __location__, name="LS_DIIS", &
73 description="Perform DIIS within linear scaling SCF", &
74 usage="LS_DIIS", lone_keyword_l_val=.true., &
75 default_l_val=.false.)
76 CALL section_add_keyword(section, keyword)
77 CALL keyword_release(keyword)
78
79 CALL keyword_create(keyword, __location__, name="INI_DIIS", &
80 description="Iteration cycle to start DIIS Kohn-Sham matrix update", &
81 usage="INI_DIIS 2", default_i_val=2)
82 CALL section_add_keyword(section, keyword)
83 CALL keyword_release(keyword)
84
85 CALL keyword_create(keyword, __location__, name="MAX_DIIS", &
86 description="Size of LS_DIIS buffer", &
87 usage="MAX_DIIS 4", default_i_val=4)
88 CALL section_add_keyword(section, keyword)
89 CALL keyword_release(keyword)
90
91 CALL keyword_create(keyword, __location__, name="NMIXING", &
92 description="Minimal number of density mixing before start DIIS", &
93 usage="NMIXING 2", default_i_val=2)
94 CALL section_add_keyword(section, keyword)
95 CALL keyword_release(keyword)
96
97 CALL keyword_create(keyword, __location__, name="EPS_DIIS", &
98 description="Threshold on the convergence to start using DIIS", &
99 usage="EPS_DIIS 1.e-1", default_r_val=1.e-1_dp)
100 CALL section_add_keyword(section, keyword)
101 CALL keyword_release(keyword)
102
103 CALL keyword_create(keyword, __location__, name="MAX_SCF", &
104 description="Maximum number of SCF iteration to be performed for one optimization", &
105 usage="MAX_SCF 200", default_i_val=20)
106 CALL section_add_keyword(section, keyword)
107 CALL keyword_release(keyword)
108
109 CALL keyword_create( &
110 keyword, __location__, name="EPS_SCF", &
111 description="Target accuracy for the SCF convergence in terms of change of the total energy per electron.", &
112 usage="EPS_SCF 1.e-6", default_r_val=1.e-7_dp)
113 CALL section_add_keyword(section, keyword)
114 CALL keyword_release(keyword)
115
116 CALL keyword_create(keyword, __location__, name="MIXING_FRACTION", &
117 description="Mixing density matrices uses the specified fraction in the SCF procedure.", &
118 usage="MIXING_FRACTION 0.4", default_r_val=0.45_dp)
119 CALL section_add_keyword(section, keyword)
120 CALL keyword_release(keyword)
121
122 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
123 description="Threshold used for filtering matrix operations.", &
124 usage="EPS_FILTER 1.0E-7", default_r_val=1.0e-6_dp)
125 CALL section_add_keyword(section, keyword)
126 CALL keyword_release(keyword)
127
128 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
129 description="Threshold used for lanczos estimates.", &
130 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
131 CALL section_add_keyword(section, keyword)
132 CALL keyword_release(keyword)
133
134 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
135 description="Maximum number of lanczos iterations.", &
136 usage="MAX_ITER_LANCZOS ", default_i_val=128)
137 CALL section_add_keyword(section, keyword)
138 CALL keyword_release(keyword)
139
140 CALL keyword_create(keyword, __location__, name="MU", &
141 description="Value (or initial guess) for the chemical potential,"// &
142 " i.e. some suitable energy between HOMO and LUMO energy.", &
143 usage="MU 0.0", default_r_val=-0.1_dp)
144 CALL section_add_keyword(section, keyword)
145 CALL keyword_release(keyword)
146
147 CALL keyword_create(keyword, __location__, name="FIXED_MU", &
148 description="Should the calculation be performed at fixed chemical potential,"// &
149 " or should it be found fixing the number of electrons", &
150 usage="FIXED_MU .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
151 CALL section_add_keyword(section, keyword)
152 CALL keyword_release(keyword)
153
154 CALL keyword_create(keyword, __location__, name="EXTRAPOLATION_ORDER", &
155 description="Number of previous matrices used for the ASPC extrapolation of the initial guess. "// &
156 "0 implies that an atomic guess is used at each step. "// &
157 "low (1-2) will result in a drift of the constant of motion during MD. "// &
158 "high (>5) might be somewhat unstable, leading to more SCF iterations.", &
159 usage="EXTRAPOLATION_ORDER 3", default_i_val=4)
160 CALL section_add_keyword(section, keyword)
161 CALL keyword_release(keyword)
162
163 CALL keyword_create(keyword, __location__, name="S_PRECONDITIONER", &
164 description="Preconditions S with some appropriate form.", &
165 usage="S_PRECONDITIONER MOLECULAR", &
166 default_i_val=ls_s_preconditioner_atomic, &
167 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
168 enum_desc=s2a("No preconditioner", &
169 "Using atomic blocks", &
170 "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
171 enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
172 CALL section_add_keyword(section, keyword)
173 CALL keyword_release(keyword)
174
175 CALL keyword_create(keyword, __location__, name="S_SQRT_METHOD", &
176 description="Method for the caclulation of the sqrt of S.", &
177 usage="S_SQRT_METHOD NEWTONSCHULZ", &
178 default_i_val=ls_s_sqrt_ns, &
179 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
180 enum_desc=s2a("Using a Newton-Schulz-like iteration", &
181 "Using the p-th root method."), &
182 enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
183 CALL section_add_keyword(section, keyword)
184 CALL keyword_release(keyword)
185
186 CALL keyword_create(keyword, __location__, name="S_SQRT_ORDER", &
187 variants=s2a("SIGN_SQRT_ORDER"), &
188 description="Order of the iteration method for the calculation of the sqrt of S.", &
189 usage="S_SQRT_ORDER 3", default_i_val=3)
190 CALL section_add_keyword(section, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="PURIFICATION_METHOD", &
194 description="Scheme used to purify the Kohn-Sham matrix into the density matrix.", &
195 usage="PURIFICATION_METHOD TRS4", &
196 default_i_val=ls_scf_sign, &
197 citations=(/vandevondele2012, niklasson2003/), &
198 enum_c_vals=s2a("SIGN", "TRS4", "TC2", "PEXSI"), &
199 enum_desc=s2a("Sign matrix iteration.", &
200 "Trace resetting 4th order scheme", &
201 "Trace conserving 2nd order scheme", &
202 "PEXSI method"), &
203 enum_i_vals=(/ls_scf_sign, ls_scf_trs4, ls_scf_tc2, ls_scf_pexsi/))
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206
207 CALL keyword_create(keyword, __location__, name="SIGN_METHOD", &
208 description="Method used for the computation of the sign matrix.", &
209 usage="SIGN_METHOD NEWTONSCHULZ", &
210 default_i_val=ls_scf_sign_ns, &
211 citations=(/vandevondele2012, niklasson2003/), &
212 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT", "SUBMATRIX"), &
213 enum_desc=s2a("Newton-Schulz iteration.", &
214 "p-th order root iteration", &
215 "Submatrix method"), &
216 enum_i_vals=(/ls_scf_sign_ns, ls_scf_sign_proot, ls_scf_sign_submatrix/))
217 CALL section_add_keyword(section, keyword)
218 CALL keyword_release(keyword)
219
220 CALL keyword_create(keyword, __location__, name="SUBMATRIX_SIGN_METHOD", &
221 description="Method used for the computation of the sign matrix of all submatrices.", &
222 usage="SUBMATRIX_SIGN_METHOD NEWTONSCHULZ", &
223 default_i_val=ls_scf_submatrix_sign_ns, &
224 enum_c_vals=s2a("NEWTONSCHULZ", "DIRECT", "DIRECT_MUADJ", "DIRECT_MUADJ_LOWMEM"), &
225 enum_desc=s2a("Newton-Schulz iteration.", &
226 "Direct method calculating all eigenvalues.", &
227 "Direct method with internal adjustment of mu", &
228 "Direct method with internal adjustment of mu, using two passes to save memory"), &
229 enum_i_vals=(/ls_scf_submatrix_sign_ns, ls_scf_submatrix_sign_direct, &
230 ls_scf_submatrix_sign_direct_muadj, ls_scf_submatrix_sign_direct_muadj_lowmem/))
231 CALL section_add_keyword(section, keyword)
232 CALL keyword_release(keyword)
233
234 CALL keyword_create(keyword, __location__, name="SIGN_ORDER", &
235 description="Order of the method used for the computation of the sign matrix.", &
236 usage="SIGN_ORDER 2", &
237 default_i_val=2)
238 CALL section_add_keyword(section, keyword)
239 CALL keyword_release(keyword)
240
241 CALL keyword_create(keyword, __location__, name="SIGN_SYMMETRIC", &
242 description="Use symmetric orthogonalization when generating the input for the sign function.", &
243 usage="SIGN_SYMMETRIC .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
244 CALL section_add_keyword(section, keyword)
245 CALL keyword_release(keyword)
246
247 CALL keyword_create(keyword, __location__, name="DYNAMIC_THRESHOLD", &
248 description="Should the threshold for the purification be chosen dynamically", &
249 usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
250 CALL section_add_keyword(section, keyword)
251 CALL keyword_release(keyword)
252
253 CALL keyword_create(keyword, __location__, name="NON_MONOTONIC", &
254 description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
255 usage="NON_MONOTONIC .TRUE.", default_l_val=.true., lone_keyword_l_val=.true.)
256 CALL section_add_keyword(section, keyword)
257 CALL keyword_release(keyword)
258
259 CALL keyword_create( &
260 keyword, __location__, name="MATRIX_CLUSTER_TYPE", &
261 description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
262 "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
263 "Furthermore, since screening is on matrix blocks, "// &
264 "slightly more accurate results can be expected with molecular.", &
265 usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
266 default_i_val=ls_cluster_atomic, &
267 enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
268 enum_desc=s2a("Using atomic blocks", &
269 "Using molecular blocks."), &
270 enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
271 CALL section_add_keyword(section, keyword)
272 CALL keyword_release(keyword)
273
274 CALL keyword_create( &
275 keyword, __location__, name="RESTART_WRITE", &
276 description="Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). "// &
277 "Files might be rather large.", &
278 usage="RESTART_WRITE", default_l_val=.false., lone_keyword_l_val=.true.)
279 CALL section_add_keyword(section, keyword)
280 CALL keyword_release(keyword)
281
282 CALL keyword_create(keyword, __location__, name="RESTART_READ", &
283 description="Read the density matrix before the (first) SCF.", &
284 usage="RESTART_READ", default_l_val=.false., lone_keyword_l_val=.true.)
285 CALL section_add_keyword(section, keyword)
286 CALL keyword_release(keyword)
287
288 CALL keyword_create(keyword, __location__, name="S_INVERSION", &
289 description="Method used to compute the inverse of S.", &
290 usage="S_INVERSION MOLECULAR", &
291 default_i_val=ls_s_inversion_sign_sqrt, &
292 enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
293 enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
294 "Using the Hotellign iteration."), &
295 enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
296 CALL section_add_keyword(section, keyword)
297 CALL keyword_release(keyword)
298
299 CALL keyword_create(keyword, __location__, name="REPORT_ALL_SPARSITIES", &
300 description="Run the sparsity report at the end of the SCF", &
301 usage="REPORT_ALL_SPARSITIES", default_l_val=.true., lone_keyword_l_val=.true.)
302 CALL section_add_keyword(section, keyword)
303 CALL keyword_release(keyword)
304
305 CALL keyword_create(keyword, __location__, name="PERFORM_MU_SCAN", &
306 description="Do a scan of the chemical potential after the SCF", &
307 usage="PERFORM_MU_SCAN", default_l_val=.false., lone_keyword_l_val=.true.)
308 CALL section_add_keyword(section, keyword)
309 CALL keyword_release(keyword)
310
311 CALL keyword_create(keyword, __location__, name="CHECK_S_INV", &
312 description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
313 usage="CHECK_S_INV", default_l_val=.false., lone_keyword_l_val=.true.)
314 CALL section_add_keyword(section, keyword)
315 CALL keyword_release(keyword)
316
317 CALL create_ls_curvy_section(subsection)
318 CALL section_add_subsection(section, subsection)
319 CALL section_release(subsection)
320
321 CALL create_chebyshev_section(subsection)
322 CALL section_add_subsection(section, subsection)
323 CALL section_release(subsection)
324
325 CALL create_mixing_section(subsection, ls_scf=.true.)
326 CALL section_add_subsection(section, subsection)
327 CALL section_release(subsection)
328
329 CALL create_pexsi_section(subsection)
330 CALL section_add_subsection(section, subsection)
331 CALL section_release(subsection)
332
333 CALL create_pao_section(subsection)
334 CALL section_add_subsection(section, subsection)
335 CALL section_release(subsection)
336
337 END SUBROUTINE create_ls_scf_section
338
339! **************************************************************************************************
340!> \brief creates the DOS section
341!> \param section ...
342!> \author Joost VandeVondele, Jinwoong Cha [2012-10]
343! **************************************************************************************************
344 SUBROUTINE create_chebyshev_section(section)
345 TYPE(section_type), POINTER :: section
346
347 TYPE(keyword_type), POINTER :: keyword
348 TYPE(section_type), POINTER :: print_key
349
350 cpassert(.NOT. ASSOCIATED(section))
351
352 CALL section_create(section, __location__, name="CHEBYSHEV", &
353 description="Specifies the parameters needed for the chebyshev expansion based properties.", &
354 n_keywords=24, n_subsections=3, repeats=.false.)
355
356 NULLIFY (keyword)
357 NULLIFY (print_key)
358
359 CALL keyword_create(keyword, __location__, name="N_CHEBYSHEV", &
360 description="Order of the polynomial expansion.", &
361 usage="N_CHEBYSHEV 2000", default_i_val=500)
362 CALL section_add_keyword(section, keyword)
363 CALL keyword_release(keyword)
364
365 ! A DOS print key
366 CALL cp_print_key_section_create(print_key, __location__, "DOS", &
367 description="Controls the printing of the Density of States (DOS).", &
368 print_level=high_print_level, filename="")
369 CALL keyword_create(keyword, __location__, name="N_GRIDPOINTS", &
370 description="Number of points in the computed DOS", &
371 usage="N_GRIDPOINTS 10000", default_i_val=2000)
372 CALL section_add_keyword(print_key, keyword)
373 CALL keyword_release(keyword)
374 CALL section_add_subsection(section, print_key)
375 CALL section_release(print_key)
376
377 ! Energy specific electron density cubes
378 CALL cp_print_key_section_create( &
379 print_key, __location__, &
380 name="PRINT_SPECIFIC_E_DENSITY_CUBE", &
381 description="Controls the printing of cube files with "// &
382 "the electronic density (states) "// &
383 "contributing to the density of states within "// &
384 "the specific energy range "// &
385 "(MIN_ENERGY &le; E &le; MAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.", &
386 print_level=high_print_level, filename="")
387
388 CALL keyword_create(keyword, __location__, name="stride", &
389 description="The stride (X,Y,Z) used to write the cube file "// &
390 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
391 " 1 number valid for all components.", &
392 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
393 CALL section_add_keyword(print_key, keyword)
394 CALL keyword_release(keyword)
395
396 CALL keyword_create(keyword, __location__, name="MIN_ENERGY", &
397 description="Lower bounds of the energy ranges of interest.", &
398 usage="MIN_ENERGY -1.01 -0.62 0.10 .. ", &
399 type_of_var=real_t, n_var=-1)
400 CALL section_add_keyword(print_key, keyword)
401 CALL keyword_release(keyword)
402
403 CALL keyword_create(keyword, __location__, name="MAX_ENERGY", &
404 description="Upper bounds of the energy ranges of interest.", &
405 usage="MAX_ENERGY -0.81 -0.43 0.22 .. ", &
406 type_of_var=real_t, n_var=-1)
407 CALL section_add_keyword(print_key, keyword)
408 CALL keyword_release(keyword)
409
410 CALL section_add_subsection(section, print_key)
411 CALL section_release(print_key)
412
413 END SUBROUTINE create_chebyshev_section
414
415! **************************************************************************************************
416!> \brief creates the curvy_steps section in linear scaling scf
417!> \param section ...
418!> \author Florian Schiffmann [2012-10]
419! **************************************************************************************************
420 SUBROUTINE create_ls_curvy_section(section)
421 TYPE(section_type), POINTER :: section
422
423 TYPE(keyword_type), POINTER :: keyword
424
425 cpassert(.NOT. ASSOCIATED(section))
426 CALL section_create(section, __location__, name="CURVY_STEPS", &
427 description="Specifies the parameters of the linear scaling SCF routines", &
428 n_keywords=24, n_subsections=3, repeats=.false., &
429 citations=(/shao2003/))
430
431 NULLIFY (keyword)
432
433 CALL keyword_create(keyword, __location__, name="LINE_SEARCH", &
434 description="Line serch type used in the curvy_setp optimization.", &
435 usage="LINE_SEARCH 3POINT", default_i_val=ls_scf_line_search_3point, &
436 enum_c_vals=s2a("3POINT", "3POINT_2D"), &
437 enum_desc=s2a("Performs a three point line search", &
438 "Only for spin unrestricted calcualtions. Separate step sizes for alpha and beta spin"// &
439 " using a fit to a 2D parabolic function"), &
440 enum_i_vals=(/ls_scf_line_search_3point, ls_scf_line_search_3point_2d/))
441 CALL section_add_keyword(section, keyword)
442 CALL keyword_release(keyword)
443
444 CALL keyword_create(keyword, __location__, name="N_BCH_HISTORY", &
445 description="Number of stored matrices in the Baker-Campbell-Hausdorff series. "// &
446 "Reduces the BCH evaluation during line search but can be memory intense. ", &
447 usage="N_BCH_HISTORY 5", &
448 default_i_val=7)
449 CALL section_add_keyword(section, keyword)
450 CALL keyword_release(keyword)
451
452 CALL keyword_create(keyword, __location__, name="MIN_HESSIAN_SHIFT", &
453 description="Minimal eigenvalue shift for the Hessian in the Newton iteration."// &
454 " Useful for small band gap systems (0.5-1.0 recommended). ", &
455 usage="MIN_HESSIAN_SHIFT 0.0", default_r_val=0.0_dp)
456 CALL section_add_keyword(section, keyword)
457 CALL keyword_release(keyword)
458
459 CALL keyword_create(keyword, __location__, name="FILTER_FACTOR", &
460 description="Allows to set a separate EPS_FILTER in the newton iterations."// &
461 " The new EPS is EPS_FILTER*FILTER_FACTOR.", &
462 usage="FILTER_FACTOR 10.0", default_r_val=1.0_dp)
463 CALL section_add_keyword(section, keyword)
464 CALL keyword_release(keyword)
465
466 CALL keyword_create(keyword, __location__, name="FILTER_FACTOR_SCALE", &
467 description="Allows for dynamic EPS_FILTER. Updates the filter factor every SCF-Newton "// &
468 "step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE", &
469 usage="FILTER_FACTOR_SCALE 0.5", default_r_val=1.0_dp)
470 CALL section_add_keyword(section, keyword)
471 CALL keyword_release(keyword)
472
473 CALL keyword_create(keyword, __location__, name="MIN_FILTER", &
474 description="Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER:"// &
475 " EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER", &
476 usage="MIN_FILTER 1.0", default_r_val=1.0_dp)
477 CALL section_add_keyword(section, keyword)
478 CALL keyword_release(keyword)
479
480 END SUBROUTINE create_ls_curvy_section
481
482! **************************************************************************************************
483!> \brief creates the PEXSI library subsection of the linear scaling section.
484!> \param section ...
485!> \par History
486!> 11.2014 created [Patrick Seewald]
487!> \author Patrick Seewald
488! **************************************************************************************************
489 SUBROUTINE create_pexsi_section(section)
490 TYPE(section_type), POINTER :: section
491
492 TYPE(keyword_type), POINTER :: keyword
493
494 cpassert(.NOT. ASSOCIATED(section))
495
496 CALL section_create(section, __location__, name="PEXSI", &
497 description="Specifies the parameters of the PEXSI library. The density matrix is calculated "// &
498 "with PEXSI if PURIFICATION_METHOD (in LS_SCF section) is set to PEXSI. "// &
499 "The computational cost of PEXSI is at most quadratically scaling w.r.t. the system size "// &
500 "and PEXSI is applicable to insulating and metallic systems. The value of EPS_PGF_ORB "// &
501 "(in QS input section) defines the sparsity of the matrices sent to PEXSI and EPS_FILTER "// &
502 "is overwritten with 0.", &
503 n_keywords=17, repeats=.false., citations=(/lin2009, lin2013/))
504 NULLIFY (keyword)
505
506 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
507 description="Electronic temperature", &
508 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
509 unit_str="K")
510 CALL section_add_keyword(section, keyword)
511 CALL keyword_release(keyword)
512
513 CALL keyword_create(keyword, __location__, name="GAP", &
514 description="Spectral gap. Note: This can be set to be 0 in most cases.", &
515 default_r_val=0.0_dp, unit_str="hartree")
516 CALL section_add_keyword(section, keyword)
517 CALL keyword_release(keyword)
518
519 CALL keyword_create(keyword, __location__, name="NUM_POLE", &
520 description="Number of terms in the pole expansion (should be even).", &
521 default_i_val=64)
522 CALL section_add_keyword(section, keyword)
523 CALL keyword_release(keyword)
524
525 CALL keyword_create(keyword, __location__, name="IS_INERTIA_COUNT", &
526 description="Whether inertia counting is used each time the DFT driver "// &
527 "of PEXSI is invoked. If FALSE, inertia counting is still used in the "// &
528 "first SCF iteration.", &
529 default_l_val=.false., lone_keyword_l_val=.true.)
530 CALL section_add_keyword(section, keyword)
531 CALL keyword_release(keyword)
532
533 CALL keyword_create(keyword, __location__, name="MAX_PEXSI_ITER", &
534 description="Maximum number of PEXSI iterations after each inertia counting procedure.", &
535 default_i_val=5)
536 CALL section_add_keyword(section, keyword)
537 CALL keyword_release(keyword)
538
539 CALL keyword_create(keyword, __location__, name="MU_MIN_0", &
540 description="Initial guess of lower bound for mu.", &
541 default_r_val=-5.0_dp, unit_str="hartree")
542 CALL section_add_keyword(section, keyword)
543 CALL keyword_release(keyword)
544
545 CALL keyword_create(keyword, __location__, name="MU_MAX_0", &
546 description="Initial guess of upper bound for mu.", &
547 default_r_val=5.0_dp, unit_str="hartree")
548 CALL section_add_keyword(section, keyword)
549 CALL keyword_release(keyword)
550
551 CALL keyword_create(keyword, __location__, name="MU_INERTIA_TOLERANCE", &
552 description="Stopping criterion in terms of the chemical potential for the "// &
553 "inertia counting procedure.", &
554 default_r_val=0.01_dp, unit_str="hartree")
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="MU_INERTIA_EXPANSION", &
559 description="If the chemical potential is not in the initial interval, "// &
560 "the interval is expanded by MU_INERTIA_EXPANSION.", &
561 default_r_val=0.15_dp, unit_str="hartree")
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 CALL keyword_create(keyword, __location__, name="MU_PEXSI_SAFE_GUARD", &
566 description="Safe guard criterion in terms of the chemical potential to "// &
567 "reinvoke the inertia counting procedure.", &
568 default_r_val=0.01_dp, unit_str="hartree")
569 CALL section_add_keyword(section, keyword)
570 CALL keyword_release(keyword)
571
572 CALL keyword_create(keyword, __location__, name="NUM_ELECTRON_PEXSI_TOLERANCE", &
573 description="Stopping criterion of the PEXSI iteration in terms of "// &
574 "The number of electrons compared to the exact number of electrons. "// &
575 "This threshold is the target tolerance applied at convergence of SCF.", &
576 default_r_val=0.1_dp)
577 CALL section_add_keyword(section, keyword)
578 CALL keyword_release(keyword)
579
580 CALL keyword_create(keyword, __location__, name="NUM_ELECTRON_INITIAL_TOLERANCE", &
581 description="The same as NUM_ELECTRON_PEXSI_TOLERANCE but applied in the first SCF steps. "// &
582 "If set to a value smaller than NUM_ELECTRON_PEXSI_TOLERANCE, it is overwritten with "// &
583 "NUM_ELECTRON_PEXSI_TOLERANCE (default). If set to a value larger than "// &
584 "NUM_ELECTRON_PEXSI_TOLERANCE, the PEXSI tolerance in number of electrons is set adaptively "// &
585 "according to the SCF convergence error of the previous SCF step. This reduces the number "// &
586 "of PEXSI iterations in the first SCF steps but leads to at least one more SCF step.", &
587 default_r_val=0.0_dp)
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590
591 CALL keyword_create(keyword, __location__, name="ORDERING", &
592 description="Ordering strategy for factorization and selected inversion.", &
593 enum_c_vals=s2a("PARALLEL", "SEQUENTIAL", "MULTIPLE_MINIMUM_DEGREE"), &
594 enum_desc=s2a("Parallel ordering using ParMETIS/PT-SCOTCH (PARMETIS option in SuperLU_DIST)", &
595 "Sequential ordering using METIS (METIS_AT_PLUS_A option in SuperLU_DIST)", &
596 "Multiple minimum degree ordering (MMD_AT_PLUS_A option in SuperLU_DIST)"), &
597 enum_i_vals=(/0, 1, 2/), default_i_val=0)
598 CALL section_add_keyword(section, keyword)
599 CALL keyword_release(keyword)
600
601 CALL keyword_create(keyword, __location__, name="ROW_ORDERING", &
602 description="row permutation strategy for factorization and selected inversion.", &
603 enum_c_vals=s2a("NOROWPERM", "LARGEDIAG"), &
604 enum_desc=s2a("No row permutation (NOROWPERM option in SuperLU_DIST)", &
605 "Make diagonal entry larger than off diagonal (LargeDiag option in SuperLU_DIST)"), &
606 enum_i_vals=(/0, 1/), default_i_val=0)
607 CALL section_add_keyword(section, keyword)
608 CALL keyword_release(keyword)
609
610 CALL keyword_create(keyword, __location__, name="NP_SYMB_FACT", &
611 description="Number of processors for PARMETIS/PT-SCOTCH. Only used if ORDERING is set to PARALLEL. "// &
612 "If 0, the number of processors for PARMETIS/PT-SCOTCH will be set equal to the number of "// &
613 "MPI ranks per pole. Note: if more than one processor is used, a segmentation fault may occur in the "// &
614 "symbolic factorization phase.", &
615 default_i_val=1)
616 CALL section_add_keyword(section, keyword)
617 CALL keyword_release(keyword)
618
619 CALL keyword_create(keyword, __location__, name="VERBOSITY", &
620 description="The level of output information.", &
621 enum_c_vals=s2a("SILENT", "BASIC", "DETAILED"), &
622 enum_i_vals=(/0, 1, 2/), default_i_val=1)
623 CALL section_add_keyword(section, keyword)
624 CALL keyword_release(keyword)
625
626 CALL keyword_create(keyword, __location__, name="MIN_RANKS_PER_POLE", &
627 description="The minimum number of processors used for each pole. The real "// &
628 "number of processors per pole is the smallest number greater or equal to "// &
629 "MIN_RANKS_PER_POLE that divides MPI size without remainder. For efficiency, MIN_RANKS_PER_POLE "// &
630 "should be a small numbers (limited by the available memory).", &
631 default_i_val=64)
632 CALL section_add_keyword(section, keyword)
633 CALL keyword_release(keyword)
634
635 CALL keyword_create(keyword, __location__, name="CSR_SCREENING", &
636 description="Whether distance screening should be applied to improve sparsity of CSR matrices.", &
637 default_l_val=.true., lone_keyword_l_val=.true.)
638 CALL section_add_keyword(section, keyword)
639 CALL keyword_release(keyword)
640
641 END SUBROUTINE create_pexsi_section
642
643END MODULE input_cp2k_ls
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::lin2009
integer, save, public lin2009
Definition bibliography.F:36
bibliography::vandevondele2012
integer, save, public vandevondele2012
Definition bibliography.F:36
bibliography::lin2013
integer, save, public lin2013
Definition bibliography.F:36
bibliography::shao2003
integer, save, public shao2003
Definition bibliography.F:36
bibliography::niklasson2003
integer, save, public niklasson2003
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ls_scf_line_search_3point
integer, parameter, public ls_scf_line_search_3point
Definition input_constants.F:981
input_constants::ls_scf_submatrix_sign_direct_muadj
integer, parameter, public ls_scf_submatrix_sign_direct_muadj
Definition input_constants.F:978
input_constants::ls_s_preconditioner_molecular
integer, parameter, public ls_s_preconditioner_molecular
Definition input_constants.F:959
input_constants::ls_s_inversion_hotelling
integer, parameter, public ls_s_inversion_hotelling
Definition input_constants.F:966
input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:963
input_constants::ls_scf_pexsi
integer, parameter, public ls_scf_pexsi
Definition input_constants.F:973
input_constants::ls_s_preconditioner_atomic
integer, parameter, public ls_s_preconditioner_atomic
Definition input_constants.F:959
input_constants::ls_scf_sign_submatrix
integer, parameter, public ls_scf_sign_submatrix
Definition input_constants.F:976
input_constants::ls_scf_line_search_3point_2d
integer, parameter, public ls_scf_line_search_3point_2d
Definition input_constants.F:981
input_constants::ls_s_sqrt_proot
integer, parameter, public ls_s_sqrt_proot
Definition input_constants.F:970
input_constants::ls_s_sqrt_ns
integer, parameter, public ls_s_sqrt_ns
Definition input_constants.F:970
input_constants::ls_s_preconditioner_none
integer, parameter, public ls_s_preconditioner_none
Definition input_constants.F:959
input_constants::ls_scf_sign_proot
integer, parameter, public ls_scf_sign_proot
Definition input_constants.F:976
input_constants::ls_scf_trs4
integer, parameter, public ls_scf_trs4
Definition input_constants.F:973
input_constants::ls_scf_sign
integer, parameter, public ls_scf_sign
Definition input_constants.F:973
input_constants::ls_scf_tc2
integer, parameter, public ls_scf_tc2
Definition input_constants.F:973
input_constants::ls_scf_submatrix_sign_ns
integer, parameter, public ls_scf_submatrix_sign_ns
Definition input_constants.F:978
input_constants::ls_scf_sign_ns
integer, parameter, public ls_scf_sign_ns
Definition input_constants.F:976
input_constants::ls_s_inversion_sign_sqrt
integer, parameter, public ls_s_inversion_sign_sqrt
Definition input_constants.F:966
input_constants::ls_scf_submatrix_sign_direct_muadj_lowmem
integer, parameter, public ls_scf_submatrix_sign_direct_muadj_lowmem
Definition input_constants.F:978
input_constants::ls_scf_submatrix_sign_direct
integer, parameter, public ls_scf_submatrix_sign_direct
Definition input_constants.F:978
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:963
input_cp2k_ls
input for the linear scaling (LS) section
Definition input_cp2k_ls.F:12
input_cp2k_ls::create_ls_scf_section
subroutine, public create_ls_scf_section(section)
creates the linear scaling scf section
Definition input_cp2k_ls.F:59
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
pao_input
Definition pao_input.F:8
pao_input::create_pao_section
subroutine, public create_pao_section(section)
Creates the PAO subsection of the linear scaling section.
Definition pao_input.F:262
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::create_mixing_section
subroutine, public create_mixing_section(section, ls_scf)
Create CP2K input section for the mixing of the density matrix to be used only with diagonalization m...
Definition qs_density_mixing_types.F:436
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102