Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief input for the linear scaling (LS) section
10 : !> \author Joost VandeVondele
11 : ! **************************************************************************************************
12 : MODULE 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 :
52 : CONTAINS
53 : ! **************************************************************************************************
54 : !> \brief creates the linear scaling scf section
55 : !> \param section ...
56 : !> \author Joost VandeVondele [2010-10]
57 : ! **************************************************************************************************
58 8546 : 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 8546 : 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 17092 : citations=(/VandeVondele2012/))
69 :
70 8546 : 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 8546 : default_l_val=.FALSE.)
76 8546 : CALL section_add_keyword(section, keyword)
77 8546 : 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 8546 : usage="INI_DIIS 2", default_i_val=2)
82 8546 : CALL section_add_keyword(section, keyword)
83 8546 : CALL keyword_release(keyword)
84 :
85 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
86 : description="Size of LS_DIIS buffer", &
87 8546 : usage="MAX_DIIS 4", default_i_val=4)
88 8546 : CALL section_add_keyword(section, keyword)
89 8546 : CALL keyword_release(keyword)
90 :
91 : CALL keyword_create(keyword, __LOCATION__, name="NMIXING", &
92 : description="Minimal number of density mixing before start DIIS", &
93 8546 : usage="NMIXING 2", default_i_val=2)
94 8546 : CALL section_add_keyword(section, keyword)
95 8546 : 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 8546 : usage="EPS_DIIS 1.e-1", default_r_val=1.e-1_dp)
100 8546 : CALL section_add_keyword(section, keyword)
101 8546 : 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 8546 : usage="MAX_SCF 200", default_i_val=20)
106 8546 : CALL section_add_keyword(section, keyword)
107 8546 : 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 8546 : usage="EPS_SCF 1.e-6", default_r_val=1.e-7_dp)
113 8546 : CALL section_add_keyword(section, keyword)
114 8546 : 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 8546 : usage="MIXING_FRACTION 0.4", default_r_val=0.45_dp)
119 8546 : CALL section_add_keyword(section, keyword)
120 8546 : CALL keyword_release(keyword)
121 :
122 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
123 : description="Threshold used for filtering matrix operations.", &
124 8546 : usage="EPS_FILTER 1.0E-7", default_r_val=1.0E-6_dp)
125 8546 : CALL section_add_keyword(section, keyword)
126 8546 : CALL keyword_release(keyword)
127 :
128 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
129 : description="Threshold used for lanczos estimates.", &
130 8546 : usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
131 8546 : CALL section_add_keyword(section, keyword)
132 8546 : CALL keyword_release(keyword)
133 :
134 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
135 : description="Maximum number of lanczos iterations.", &
136 8546 : usage="MAX_ITER_LANCZOS ", default_i_val=128)
137 8546 : CALL section_add_keyword(section, keyword)
138 8546 : 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 8546 : usage="MU 0.0", default_r_val=-0.1_dp)
144 8546 : CALL section_add_keyword(section, keyword)
145 8546 : 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 8546 : usage="FIXED_MU .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
151 8546 : CALL section_add_keyword(section, keyword)
152 8546 : 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 8546 : usage="EXTRAPOLATION_ORDER 3", default_i_val=4)
160 8546 : CALL section_add_keyword(section, keyword)
161 8546 : 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 8546 : enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
172 8546 : CALL section_add_keyword(section, keyword)
173 8546 : 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 8546 : enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
183 8546 : CALL section_add_keyword(section, keyword)
184 8546 : 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 8546 : usage="S_SQRT_ORDER 3", default_i_val=3)
190 8546 : CALL section_add_keyword(section, keyword)
191 8546 : 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 25638 : enum_i_vals=(/ls_scf_sign, ls_scf_trs4, ls_scf_tc2, ls_scf_pexsi/))
204 8546 : CALL section_add_keyword(section, keyword)
205 8546 : 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 25638 : enum_i_vals=(/ls_scf_sign_ns, ls_scf_sign_proot, ls_scf_sign_submatrix/))
217 8546 : CALL section_add_keyword(section, keyword)
218 8546 : 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 8546 : ls_scf_submatrix_sign_direct_muadj, ls_scf_submatrix_sign_direct_muadj_lowmem/))
231 8546 : CALL section_add_keyword(section, keyword)
232 8546 : 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 8546 : default_i_val=2)
238 8546 : CALL section_add_keyword(section, keyword)
239 8546 : 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 8546 : usage="SIGN_SYMMETRIC .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
244 8546 : CALL section_add_keyword(section, keyword)
245 8546 : 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 8546 : usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
250 8546 : CALL section_add_keyword(section, keyword)
251 8546 : 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 8546 : usage="NON_MONOTONIC .TRUE.", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
256 8546 : CALL section_add_keyword(section, keyword)
257 8546 : 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 8546 : enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
271 8546 : CALL section_add_keyword(section, keyword)
272 8546 : 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 8546 : usage="RESTART_READ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
279 8546 : CALL section_add_keyword(section, keyword)
280 8546 : 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 8546 : usage="RESTART_READ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
285 8546 : CALL section_add_keyword(section, keyword)
286 8546 : 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_PRECONDITIONER 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 8546 : enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
296 8546 : CALL section_add_keyword(section, keyword)
297 8546 : 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 8546 : usage="REPORT_ALL_SPARSITIES", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
302 8546 : CALL section_add_keyword(section, keyword)
303 8546 : 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 8546 : usage="PERFORM_MU_SCAN", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
308 8546 : CALL section_add_keyword(section, keyword)
309 8546 : 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 8546 : usage="CHECK_S_INV", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
314 8546 : CALL section_add_keyword(section, keyword)
315 8546 : CALL keyword_release(keyword)
316 :
317 8546 : CALL create_ls_curvy_section(subsection)
318 8546 : CALL section_add_subsection(section, subsection)
319 8546 : CALL section_release(subsection)
320 :
321 8546 : CALL create_chebyshev_section(subsection)
322 8546 : CALL section_add_subsection(section, subsection)
323 8546 : CALL section_release(subsection)
324 :
325 8546 : CALL create_mixing_section(subsection, ls_scf=.TRUE.)
326 8546 : CALL section_add_subsection(section, subsection)
327 8546 : CALL section_release(subsection)
328 :
329 8546 : CALL create_pexsi_section(subsection)
330 8546 : CALL section_add_subsection(section, subsection)
331 8546 : CALL section_release(subsection)
332 :
333 8546 : CALL create_pao_section(subsection)
334 8546 : CALL section_add_subsection(section, subsection)
335 8546 : CALL section_release(subsection)
336 :
337 8546 : 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 8546 : 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 8546 : 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 8546 : n_keywords=24, n_subsections=3, repeats=.FALSE.)
355 :
356 8546 : NULLIFY (keyword)
357 8546 : NULLIFY (print_key)
358 :
359 : CALL keyword_create(keyword, __LOCATION__, name="N_CHEBYSHEV", &
360 : description="Order of the polynomial expansion.", &
361 8546 : usage="N_CHEBYSHEV 2000", default_i_val=500)
362 8546 : CALL section_add_keyword(section, keyword)
363 8546 : 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 8546 : 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 8546 : usage="N_GRIDPOINTS 10000", default_i_val=2000)
372 8546 : CALL section_add_keyword(print_key, keyword)
373 8546 : CALL keyword_release(keyword)
374 8546 : CALL section_add_subsection(section, print_key)
375 8546 : 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 ≤ E ≤ MAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.", &
386 8546 : 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 8546 : usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
393 8546 : CALL section_add_keyword(print_key, keyword)
394 8546 : 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 8546 : type_of_var=real_t, n_var=-1)
400 8546 : CALL section_add_keyword(print_key, keyword)
401 8546 : 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 8546 : type_of_var=real_t, n_var=-1)
407 8546 : CALL section_add_keyword(print_key, keyword)
408 8546 : CALL keyword_release(keyword)
409 :
410 8546 : CALL section_add_subsection(section, print_key)
411 8546 : CALL section_release(print_key)
412 :
413 8546 : 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 8546 : SUBROUTINE create_ls_curvy_section(section)
421 : TYPE(section_type), POINTER :: section
422 :
423 : TYPE(keyword_type), POINTER :: keyword
424 :
425 8546 : 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 17092 : citations=(/Shao2003/))
430 :
431 8546 : 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 8546 : enum_i_vals=(/ls_scf_line_search_3point, ls_scf_line_search_3point_2d/))
441 8546 : CALL section_add_keyword(section, keyword)
442 8546 : 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 8546 : default_i_val=7)
449 8546 : CALL section_add_keyword(section, keyword)
450 8546 : 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 8546 : usage="MIN_HESSIAN_SHIFT 0.0", default_r_val=0.0_dp)
456 8546 : CALL section_add_keyword(section, keyword)
457 8546 : 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 8546 : usage="FILTER_FACTOR 10.0", default_r_val=1.0_dp)
463 8546 : CALL section_add_keyword(section, keyword)
464 8546 : 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 8546 : usage="FILTER_FACTOR_SCALE 0.5", default_r_val=1.0_dp)
470 8546 : CALL section_add_keyword(section, keyword)
471 8546 : 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 8546 : usage="FILTER_FACTOR 1.0", default_r_val=1.0_dp)
477 8546 : CALL section_add_keyword(section, keyword)
478 8546 : CALL keyword_release(keyword)
479 :
480 8546 : 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 8546 : SUBROUTINE create_pexsi_section(section)
490 : TYPE(section_type), POINTER :: section
491 :
492 : TYPE(keyword_type), POINTER :: keyword
493 :
494 8546 : 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 25638 : n_keywords=17, repeats=.FALSE., citations=(/Lin2009, Lin2013/))
504 8546 : 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 8546 : unit_str="K")
510 8546 : CALL section_add_keyword(section, keyword)
511 8546 : 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 8546 : default_r_val=0.0_dp, unit_str="hartree")
516 8546 : CALL section_add_keyword(section, keyword)
517 8546 : 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 8546 : default_i_val=64)
522 8546 : CALL section_add_keyword(section, keyword)
523 8546 : 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 8546 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
530 8546 : CALL section_add_keyword(section, keyword)
531 8546 : 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 8546 : default_i_val=5)
536 8546 : CALL section_add_keyword(section, keyword)
537 8546 : 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 8546 : default_r_val=-5.0_dp, unit_str="hartree")
542 8546 : CALL section_add_keyword(section, keyword)
543 8546 : 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 8546 : default_r_val=5.0_dp, unit_str="hartree")
548 8546 : CALL section_add_keyword(section, keyword)
549 8546 : 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 8546 : default_r_val=0.01_dp, unit_str="hartree")
555 8546 : CALL section_add_keyword(section, keyword)
556 8546 : 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 8546 : default_r_val=0.15_dp, unit_str="hartree")
562 8546 : CALL section_add_keyword(section, keyword)
563 8546 : 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 8546 : default_r_val=0.01_dp, unit_str="hartree")
569 8546 : CALL section_add_keyword(section, keyword)
570 8546 : 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 8546 : default_r_val=0.1_dp)
577 8546 : CALL section_add_keyword(section, keyword)
578 8546 : 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 8546 : default_r_val=0.0_dp)
588 8546 : CALL section_add_keyword(section, keyword)
589 8546 : 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 8546 : enum_i_vals=(/0, 1, 2/), default_i_val=0)
598 8546 : CALL section_add_keyword(section, keyword)
599 8546 : 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 8546 : enum_i_vals=(/0, 1/), default_i_val=0)
607 8546 : CALL section_add_keyword(section, keyword)
608 8546 : 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 8546 : default_i_val=1)
616 8546 : CALL section_add_keyword(section, keyword)
617 8546 : 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 8546 : enum_i_vals=(/0, 1, 2/), default_i_val=1)
623 8546 : CALL section_add_keyword(section, keyword)
624 8546 : 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 8546 : default_i_val=64)
632 8546 : CALL section_add_keyword(section, keyword)
633 8546 : 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 8546 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
638 8546 : CALL section_add_keyword(section, keyword)
639 8546 : CALL keyword_release(keyword)
640 :
641 8546 : END SUBROUTINE create_pexsi_section
642 :
643 : END MODULE input_cp2k_ls
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