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input_cp2k_ec.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the dft section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> \author fawzi
13! **************************************************************************************************
14MODULE input_cp2k_ec
15 USE bibliography, ONLY: niklasson2003,&
16 vandevondele2012,&
17 brehm2018
18 USE cp_output_handling, ONLY: cp_print_key_section_create,&
19 debug_print_level,&
20 high_print_level
21 USE input_constants, ONLY: &
22 bqb_opt_exhaustive, bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, &
23 ec_diagonalization, ec_functional_dc, ec_functional_harris, ec_ls_solver, ec_matrix_sign, &
24 ec_matrix_tc2, ec_matrix_trs4, ec_mo_solver, ec_ot_atomic, ec_ot_diag, ec_ot_gs, &
25 kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, &
26 ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
27 ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, ls_scf_sign_ns, &
28 ls_scf_sign_proot, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
29 ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, precond_mlp
30 USE input_cp2k_mm, ONLY: create_dipoles_section
31 USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
32 USE input_cp2k_xc, ONLY: create_xc_section
33 USE input_keyword_types, ONLY: keyword_create,&
34 keyword_release,&
35 keyword_type
36 USE input_section_types, ONLY: section_add_keyword,&
37 section_add_subsection,&
38 section_create,&
39 section_release,&
40 section_type
41 USE input_val_types, ONLY: char_t,&
42 integer_t
43 USE kinds, ONLY: dp
44 USE string_utilities, ONLY: s2a
45#include "./base/base_uses.f90"
46
47 IMPLICIT NONE
48 PRIVATE
49
50 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ec'
51
52 PUBLIC :: create_ec_section
53
54CONTAINS
55
56! **************************************************************************************************
57!> \brief creates the ENERGY CORRECTION section
58!> \param section ...
59!> \author JGH
60! **************************************************************************************************
61 SUBROUTINE create_ec_section(section)
62 TYPE(section_type), POINTER :: section
63
64 TYPE(keyword_type), POINTER :: keyword
65 TYPE(section_type), POINTER :: subsection
66
67 cpassert(.NOT. ASSOCIATED(section))
68
69 NULLIFY (keyword)
70 CALL section_create(section, __location__, name="ENERGY_CORRECTION", &
71 description="Sets the various options for the Energy Correction", &
72 n_keywords=0, n_subsections=2, repeats=.false.)
73
74 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
75 description="Controls the activation of the energy_correction", &
76 usage="&ENERGY_CORRECTION T", &
77 default_l_val=.false., &
78 lone_keyword_l_val=.true.)
79 CALL section_add_keyword(section, keyword)
80 CALL keyword_release(keyword)
81
82 ! add a special XC section
83 NULLIFY (subsection)
84 CALL create_xc_section(subsection)
85 CALL section_add_subsection(section, subsection)
86 CALL section_release(subsection)
87
88 ! add a section for solver keywords
89 NULLIFY (subsection)
90 CALL create_ec_solver_section(subsection)
91 CALL section_add_subsection(section, subsection)
92 CALL section_release(subsection)
93
94 ! add a print section for properties
95 NULLIFY (subsection)
96 CALL create_ec_print_section(subsection)
97 CALL section_add_subsection(section, subsection)
98 CALL section_release(subsection)
99
100 CALL keyword_create(keyword, __location__, name="ENERGY_FUNCTIONAL", &
101 description="Functional used in energy correction", &
102 usage="ENERGY_FUNCTIONAL HARRIS", &
103 default_i_val=ec_functional_harris, &
104 enum_c_vals=s2a("HARRIS", "DCDFT"), &
105 enum_desc=s2a("Harris functional", &
106 "Density-corrected DFT"), &
107 enum_i_vals=(/ec_functional_harris, ec_functional_dc/))
108 CALL section_add_keyword(section, keyword)
109 CALL keyword_release(keyword)
110
111 CALL keyword_create(keyword, __location__, name="HARRIS_BASIS", &
112 description="Specifies the type of basis to be used for the KG energy correction. "// &
113 "Options are: (1) the default orbital basis (ORBITAL); "// &
114 "(2) the primitive functions of the default orbital basis (PRIMITIVE); "// &
115 "(3) the basis set labeled in Kind section (HARRIS)", &
116 usage="HARRIS_BASIS ORBITAL", &
117 type_of_var=char_t, default_c_val="ORBITAL", n_var=-1)
118 CALL section_add_keyword(section, keyword)
119 CALL keyword_release(keyword)
120
121 CALL keyword_create(keyword, __location__, name="DEBUG_FORCES", &
122 description="Additional output to debug energy correction forces.", &
123 usage="DEBUG_FORCES T", default_l_val=.false., lone_keyword_l_val=.true.)
124 CALL section_add_keyword(section, keyword)
125 CALL keyword_release(keyword)
126 CALL keyword_create(keyword, __location__, name="DEBUG_STRESS", &
127 description="Additional output to debug energy correction forces.", &
128 usage="DEBUG_STRESS T", default_l_val=.false., lone_keyword_l_val=.true.)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL keyword_create(keyword, __location__, name="SKIP_EC", &
133 description="Skip EC calculation if ground-state calculation has not converged.", &
134 usage="SKIP_EC T", default_l_val=.false., lone_keyword_l_val=.true.)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL keyword_create(keyword, __location__, name="MAO", &
139 description="Use modified atomic orbitals (MAO) to solve Harris equation", &
140 usage="MAO T", default_l_val=.false., lone_keyword_l_val=.true.)
141 CALL section_add_keyword(section, keyword)
142 CALL keyword_release(keyword)
143
144 CALL keyword_create(keyword, __location__, name="MAO_MAX_ITER", &
145 description="Maximum iterations in MAO optimization. ", &
146 usage="MAO_MAX_ITER 100 ", default_i_val=0)
147 CALL section_add_keyword(section, keyword)
148 CALL keyword_release(keyword)
149
150 CALL keyword_create(keyword, __location__, name="MAO_EPS_GRAD", &
151 description="Threshold used for MAO iterations. ", &
152 usage="MAO_EPS_GRAD 1.0E-4 ", default_r_val=1.0e-5_dp)
153 CALL section_add_keyword(section, keyword)
154 CALL keyword_release(keyword)
155
156 CALL keyword_create(keyword, __location__, name="MAO_EPS1", &
157 description="Occupation threshold used to determine number of MAOs."// &
158 " KIND section MAO keyword sets the minimum.", &
159 usage="MAO_EPS1 0.001 ", default_r_val=1000.0_dp)
160 CALL section_add_keyword(section, keyword)
161 CALL keyword_release(keyword)
162
163 CALL keyword_create(keyword, __location__, name="MAO_IOLEVEL", &
164 description="Verbosity of MAO output: (0) no output ... (3) fully verbose", &
165 usage="MAO_IOLEVEL 0 ", default_i_val=1)
166 CALL section_add_keyword(section, keyword)
167 CALL keyword_release(keyword)
168
169 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
170 description="Algorithm used to solve KS equation", &
171 usage="ALGORITHM DIAGONALIZATION", &
172 default_i_val=ec_diagonalization, &
173 enum_c_vals=s2a("DIAGONALIZATION", "MATRIX_SIGN", &
174 "TRS4", "TC2", "OT_DIAG"), &
175 enum_desc=s2a("Diagonalization of KS matrix.", &
176 "Matrix Sign algorithm", &
177 "Trace resetting trs4 algorithm", &
178 "Trace resetting tc2 algorithm", &
179 "OT diagonalization"), &
180 enum_i_vals=(/ec_diagonalization, ec_matrix_sign, &
181 ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag/))
182 CALL section_add_keyword(section, keyword)
183 CALL keyword_release(keyword)
184
185 CALL keyword_create(keyword, __location__, name="FACTORIZATION", &
186 description="Algorithm used to calculate factorization of overlap matrix", &
187 usage="FACTORIZATION CHOLESKY", &
188 default_i_val=kg_cholesky, &
189 enum_c_vals=s2a("CHOLESKY"), &
190 enum_desc=s2a("Cholesky factorization of overlap matrix"), &
191 enum_i_vals=(/kg_cholesky/))
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL keyword_create(keyword, __location__, name="EPS_DEFAULT", &
196 description="Threshold used for accuracy estimates within energy correction. ", &
197 usage="EPS_DEFAULT 1.0E-7 ", default_r_val=1.0e-7_dp)
198 CALL section_add_keyword(section, keyword)
199 CALL keyword_release(keyword)
200
201 ! Keywords for LS solver of Harris functional
202 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
203 description="Threshold used for filtering matrix operations.", &
204 usage="EPS_FILTER 1.0E-12", default_r_val=1.0e-12_dp)
205 CALL section_add_keyword(section, keyword)
206 CALL keyword_release(keyword)
207
208 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
209 description="Threshold used for lanczos estimates.", &
210 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
211 CALL section_add_keyword(section, keyword)
212 CALL keyword_release(keyword)
213
214 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
215 description="Maximum number of lanczos iterations.", &
216 usage="MAX_ITER_LANCZOS ", default_i_val=128)
217 CALL section_add_keyword(section, keyword)
218 CALL keyword_release(keyword)
219
220 CALL keyword_create(keyword, __location__, name="MU", &
221 description="Value (or initial guess) for the chemical potential,"// &
222 " i.e. some suitable energy between HOMO and LUMO energy.", &
223 usage="MU 0.0", default_r_val=-0.1_dp)
224 CALL section_add_keyword(section, keyword)
225 CALL keyword_release(keyword)
226
227 CALL keyword_create(keyword, __location__, name="FIXED_MU", &
228 description="Should the calculation be performed at fixed chemical potential,"// &
229 " or should it be found fixing the number of electrons", &
230 usage="FIXED_MU .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
231 CALL section_add_keyword(section, keyword)
232 CALL keyword_release(keyword)
233
234 CALL keyword_create(keyword, __location__, name="S_PRECONDITIONER", &
235 description="Preconditions S with some appropriate form.", &
236 usage="S_PRECONDITIONER MOLECULAR", &
237 default_i_val=ls_s_preconditioner_atomic, &
238 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
239 enum_desc=s2a("No preconditioner", &
240 "Using atomic blocks", &
241 "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
242 enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
243 CALL section_add_keyword(section, keyword)
244 CALL keyword_release(keyword)
245
246 CALL keyword_create(keyword, __location__, name="S_SQRT_METHOD", &
247 description="Method for the caclulation of the sqrt of S.", &
248 usage="S_SQRT_METHOD NEWTONSCHULZ", &
249 default_i_val=ls_s_sqrt_ns, &
250 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
251 enum_desc=s2a("Using a Newton-Schulz-like iteration", &
252 "Using the p-th root method."), &
253 enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 CALL keyword_create(keyword, __location__, name="S_SQRT_ORDER", &
258 variants=s2a("SIGN_SQRT_ORDER"), &
259 description="Order of the iteration method for the calculation of the sqrt of S.", &
260 usage="S_SQRT_ORDER 3", default_i_val=3)
261 CALL section_add_keyword(section, keyword)
262 CALL keyword_release(keyword)
263
264 CALL keyword_create(keyword, __location__, name="SIGN_METHOD", &
265 description="Method used for the computation of the sign matrix.", &
266 usage="SIGN_METHOD NEWTONSCHULZ", &
267 default_i_val=ls_scf_sign_ns, &
268 citations=(/vandevondele2012, niklasson2003/), &
269 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
270 enum_desc=s2a("Newton-Schulz iteration.", &
271 "p-th order root iteration"), &
272 enum_i_vals=(/ls_scf_sign_ns, ls_scf_sign_proot/))
273 CALL section_add_keyword(section, keyword)
274 CALL keyword_release(keyword)
275
276 CALL keyword_create(keyword, __location__, name="SIGN_ORDER", &
277 description="Order of the method used for the computation of the sign matrix.", &
278 usage="SIGN_ORDER 2", &
279 default_i_val=2)
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, name="DYNAMIC_THRESHOLD", &
284 description="Should the threshold for the purification be chosen dynamically", &
285 usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
286 CALL section_add_keyword(section, keyword)
287 CALL keyword_release(keyword)
288
289 CALL keyword_create(keyword, __location__, name="NON_MONOTONIC", &
290 description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
291 usage="NON_MONOTONIC .TRUE.", default_l_val=.true., lone_keyword_l_val=.true.)
292 CALL section_add_keyword(section, keyword)
293 CALL keyword_release(keyword)
294
295 CALL keyword_create( &
296 keyword, __location__, name="MATRIX_CLUSTER_TYPE", &
297 description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
298 "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
299 "Furthermore, since screening is on matrix blocks, "// &
300 "slightly more accurate results can be expected with molecular.", &
301 usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
302 default_i_val=ls_cluster_atomic, &
303 enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
304 enum_desc=s2a("Using atomic blocks", &
305 "Using molecular blocks."), &
306 enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
307 CALL section_add_keyword(section, keyword)
308 CALL keyword_release(keyword)
309
310 CALL keyword_create(keyword, __location__, name="S_INVERSION", &
311 description="Method used to compute the inverse of S.", &
312 usage="S_PRECONDITIONER MOLECULAR", &
313 default_i_val=ls_s_inversion_sign_sqrt, &
314 enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
315 enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
316 "Using the Hotellign iteration."), &
317 enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
318 CALL section_add_keyword(section, keyword)
319 CALL keyword_release(keyword)
320
321 CALL keyword_create(keyword, __location__, name="REPORT_ALL_SPARSITIES", &
322 description="Run the sparsity report at the end of the SCF", &
323 usage="REPORT_ALL_SPARSITIES", default_l_val=.false., lone_keyword_l_val=.true.)
324 CALL section_add_keyword(section, keyword)
325 CALL keyword_release(keyword)
326
327 CALL keyword_create(keyword, __location__, name="CHECK_S_INV", &
328 description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
329 usage="CHECK_S_INV", default_l_val=.false., lone_keyword_l_val=.true.)
330 CALL section_add_keyword(section, keyword)
331 CALL keyword_release(keyword)
332
333 CALL keyword_create(keyword, __location__, name="OT_INITIAL_GUESS", &
334 description="Initial guess of density matrix used for OT Diagonalization", &
335 usage="OT_INITIAL_GUESS ATOMIC", &
336 default_i_val=ec_ot_atomic, &
337 enum_c_vals=s2a("ATOMIC", "GROUND_STATE"), &
338 enum_desc=s2a("Generate an atomic density using the atomic code", &
339 "Using the ground-state density."), &
340 enum_i_vals=(/ec_ot_atomic, ec_ot_gs/))
341 CALL section_add_keyword(section, keyword)
342 CALL keyword_release(keyword)
343
344 CALL keyword_create( &
345 keyword, __location__, &
346 name="ADMM", &
347 description="Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. "// &
348 "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
349 "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
350 "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. ", &
351 usage="ADMM", &
352 default_l_val=.false., &
353 lone_keyword_l_val=.true.)
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 END SUBROUTINE create_ec_section
358
359! **************************************************************************************************
360!> \brief creates the linear scaling solver section
361!> \param section ...
362!> \author Joost VandeVondele [2010-10], JGH [2019-12]
363! **************************************************************************************************
364 SUBROUTINE create_ec_solver_section(section)
365 TYPE(section_type), POINTER :: section
366
367 TYPE(keyword_type), POINTER :: keyword
368
369 cpassert(.NOT. ASSOCIATED(section))
370 CALL section_create(section, __location__, name="RESPONSE_SOLVER", &
371 description="Specifies the parameters of the linear scaling solver routines", &
372 n_keywords=24, n_subsections=3, repeats=.false., &
373 citations=(/vandevondele2012/))
374
375 NULLIFY (keyword)
376
377 CALL keyword_create(keyword, __location__, name="EPS", &
378 description="Target accuracy for the convergence of the conjugate gradient.", &
379 usage="EPS 1.e-10", default_r_val=1.e-12_dp)
380 CALL section_add_keyword(section, keyword)
381 CALL keyword_release(keyword)
382
383 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
384 description="Threshold used for filtering matrix operations.", &
385 usage="EPS_FILTER 1.0E-10", default_r_val=1.0e-10_dp)
386 CALL section_add_keyword(section, keyword)
387 CALL keyword_release(keyword)
388
389 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
390 description="Threshold used for lanczos estimates.", &
391 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
392 CALL section_add_keyword(section, keyword)
393 CALL keyword_release(keyword)
394
395 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
396 description="Maximum number of conjugate gradient iteration "// &
397 "to be performed for one optimization.", &
398 usage="MAX_ITER 200", default_i_val=50)
399 CALL section_add_keyword(section, keyword)
400 CALL keyword_release(keyword)
401
402 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
403 description="Maximum number of lanczos iterations.", &
404 usage="MAX_ITER_LANCZOS 128", default_i_val=128)
405 CALL section_add_keyword(section, keyword)
406 CALL keyword_release(keyword)
407
408 CALL keyword_create(keyword, __location__, name="METHOD", &
409 description="Algorithm used to solve response equation. "// &
410 "Both solver are conjugate gradient based, but use either a vector (MO-coefficient) "// &
411 "or density matrix formalism in the orthonormal AO-basis to obtain response density", &
412 usage="METHOD SOLVER", &
413 default_i_val=ec_ls_solver, &
414 enum_c_vals=s2a("MO_SOLVER", "AO_ORTHO"), &
415 enum_desc=s2a("Solver based on MO (vector) formalism", &
416 "Solver based on density matrix formalism"), &
417 enum_i_vals=(/ec_mo_solver, ec_ls_solver/))
418 CALL section_add_keyword(section, keyword)
419 CALL keyword_release(keyword)
420
421 CALL keyword_create( &
422 keyword, __location__, name="PRECONDITIONER", &
423 description="Type of preconditioner to be used with MO conjugate gradient solver. "// &
424 "They differ in effectiveness, cost of construction, cost of application. "// &
425 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing. "// &
426 "Only multi-level conjugate gradient preconditioner (MULTI_LEVEL) available for AO response solver (AO_ORTHO). ", &
427 usage="PRECONDITIONER FULL_ALL", &
428 default_i_val=precond_mlp, &
429 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
430 "MULTI_LEVEL", "NONE"), &
431 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
432 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
433 "This preconditioner is recommended for almost all systems, except very large systems where "// &
434 "make_preconditioner would dominate the total computational cost.", &
435 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
436 "but cheaper to construct, "// &
437 "might be somewhat less robust. Recommended for large systems.", &
438 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
439 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
440 "use for very large systems.", &
441 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
442 "Based on same CG as AO-solver itself, but uses cheaper linear transformation", &
443 "skip preconditioning"), &
444 enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
445 ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none/))
446 CALL section_add_keyword(section, keyword)
447 CALL keyword_release(keyword)
448
449 CALL keyword_create(keyword, __location__, name="S_PRECONDITIONER", &
450 description="Preconditions S with some appropriate form.", &
451 usage="S_PRECONDITIONER MOLECULAR", &
452 default_i_val=ls_s_preconditioner_atomic, &
453 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
454 enum_desc=s2a("No preconditioner", &
455 "Using atomic blocks", &
456 "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
457 enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
458 CALL section_add_keyword(section, keyword)
459 CALL keyword_release(keyword)
460
461 CALL keyword_create(keyword, __location__, name="S_SQRT_METHOD", &
462 description="Method for the caclulation of the sqrt of S.", &
463 usage="S_SQRT_METHOD NEWTONSCHULZ", &
464 default_i_val=ls_s_sqrt_ns, &
465 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
466 enum_desc=s2a("Using a Newton-Schulz-like iteration", &
467 "Using the p-th root method."), &
468 enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
469 CALL section_add_keyword(section, keyword)
470 CALL keyword_release(keyword)
471
472 CALL keyword_create(keyword, __location__, name="S_SQRT_ORDER", &
473 variants=s2a("SIGN_SQRT_ORDER"), &
474 description="Order of the iteration method for the calculation of the sqrt of S.", &
475 usage="S_SQRT_ORDER 3", default_i_val=3)
476 CALL section_add_keyword(section, keyword)
477 CALL keyword_release(keyword)
478
479 CALL keyword_create( &
480 keyword, __location__, name="MATRIX_CLUSTER_TYPE", &
481 description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
482 "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
483 "Furthermore, since screening is on matrix blocks, "// &
484 "slightly more accurate results can be expected with molecular.", &
485 usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
486 default_i_val=ls_cluster_atomic, &
487 enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
488 enum_desc=s2a("Using atomic blocks", &
489 "Using molecular blocks."), &
490 enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
491 CALL section_add_keyword(section, keyword)
492 CALL keyword_release(keyword)
493
494 CALL keyword_create(keyword, __location__, name="S_INVERSION", &
495 description="Method used to compute the inverse of S.", &
496 usage="S_PRECONDITIONER MOLECULAR", &
497 default_i_val=ls_s_inversion_sign_sqrt, &
498 enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
499 enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
500 "Using the Hotellign iteration."), &
501 enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
502 CALL section_add_keyword(section, keyword)
503 CALL keyword_release(keyword)
504
505 CALL keyword_create(keyword, __location__, name="RESTART", &
506 description="Restart the response calculation if the restart file exists", &
507 usage="RESTART", &
508 default_l_val=.false., lone_keyword_l_val=.true.)
509 CALL section_add_keyword(section, keyword)
510 CALL keyword_release(keyword)
511
512 CALL keyword_create(keyword, __location__, name="RESTART_EVERY", &
513 description="Restart the conjugate gradient after the specified number of iterations.", &
514 usage="RESTART_EVERY 50", default_i_val=50)
515 CALL section_add_keyword(section, keyword)
516 CALL keyword_release(keyword)
517
518 END SUBROUTINE create_ec_solver_section
519
520! **************************************************************************************************
521!> \brief Create the print dft section
522!> \param section the section to create
523!> \author fbelle - from create_print_dft_section
524! **************************************************************************************************
525 SUBROUTINE create_ec_print_section(section)
526 TYPE(section_type), POINTER :: section
527
528 TYPE(keyword_type), POINTER :: keyword
529 TYPE(section_type), POINTER :: print_key
530
531 cpassert(.NOT. ASSOCIATED(section))
532 CALL section_create(section, __location__, name="PRINT", &
533 description="Section of possible print options in EC code.", &
534 n_keywords=0, n_subsections=1, repeats=.false.)
535
536 NULLIFY (print_key, keyword)
537
538 ! Output of BQB volumetric files
539 CALL cp_print_key_section_create(print_key, __location__, name="E_DENSITY_BQB", &
540 description="Controls the output of the electron density to the losslessly"// &
541 " compressed BQB file format, see [Brehm2018]"// &
542 " (via LibBQB see <https://brehm-research.de/bqb>)."// &
543 " Currently does not work with changing cell vector (NpT ensemble).", &
544 print_level=debug_print_level + 1, filename="", &
545 citations=(/brehm2018/))
546
547 CALL keyword_create(keyword, __location__, name="SKIP_FIRST", &
548 description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
549 usage="SKIP_FIRST T", default_l_val=.false., lone_keyword_l_val=.true.)
550 CALL section_add_keyword(print_key, keyword)
551 CALL keyword_release(keyword)
552
553 CALL keyword_create(keyword, __location__, name="STORE_STEP_NUMBER", &
554 description="Stores the step number and simulation time in the comment line of each BQB"// &
555 " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
556 usage="STORE_STEP_NUMBER F", default_l_val=.true., lone_keyword_l_val=.true.)
557 CALL section_add_keyword(print_key, keyword)
558 CALL keyword_release(keyword)
559
560 CALL keyword_create(keyword, __location__, name="CHECK", &
561 description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
562 " whether the volumetric data exactly matches, and aborts the run if not so.", &
563 usage="CHECK T", default_l_val=.false., lone_keyword_l_val=.true.)
564 CALL section_add_keyword(print_key, keyword)
565 CALL keyword_release(keyword)
566
567 CALL keyword_create(keyword, __location__, name="OVERWRITE", &
568 description="Specify this keyword to overwrite the output BQB file if"// &
569 " it already exists. By default, the data is appended to an existing file.", &
570 usage="OVERWRITE T", default_l_val=.false., lone_keyword_l_val=.true.)
571 CALL section_add_keyword(print_key, keyword)
572 CALL keyword_release(keyword)
573
574 CALL keyword_create(keyword, __location__, name="HISTORY", &
575 description="Controls how many previous steps are taken into account for extrapolation in"// &
576 " compression. Use a value of 1 to compress the frames independently.", &
577 usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
578 CALL section_add_keyword(print_key, keyword)
579 CALL keyword_release(keyword)
580
581 CALL keyword_create(keyword, __location__, name="PARAMETER_KEY", &
582 description="Allows to supply previously optimized compression parameters via a"// &
583 " parameter key (alphanumeric character sequence starting with 'at')."// &
584 " Just leave away the 'at' sign here, because CP2k will otherwise"// &
585 " assume it is a variable name in the input", &
586 usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
587 CALL section_add_keyword(print_key, keyword)
588 CALL keyword_release(keyword)
589
590 CALL keyword_create(keyword, __location__, name="OPTIMIZE", &
591 description="Controls the time spent to optimize the parameters for compression efficiency.", &
592 usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.false., n_var=1, &
593 default_i_val=bqb_opt_quick, &
594 enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
595 enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
596 "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
597 enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
598 CALL section_add_keyword(print_key, keyword)
599 CALL keyword_release(keyword)
600
601 CALL section_add_subsection(section, print_key)
602 CALL section_release(print_key)
603
604 ! Voronoi Integration via LibVori
605 NULLIFY (print_key)
606 CALL create_print_voronoi_section(print_key)
607 CALL section_add_subsection(section, print_key)
608 CALL section_release(print_key)
609
610 !Printing of Moments
611 CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
612 CALL keyword_create( &
613 keyword, __location__, &
614 name="MAX_MOMENT", &
615 description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
616 usage="MAX_MOMENT {integer}", &
617 repeats=.false., &
618 n_var=1, &
619 type_of_var=integer_t, &
620 default_i_val=1)
621 CALL section_add_keyword(print_key, keyword)
622 CALL keyword_release(keyword)
623 CALL keyword_create(keyword, __location__, &
624 name="MAGNETIC", &
625 description="Calculate also magnetic moments, only implemented without periodic boundaries", &
626 usage="MAGNETIC yes", &
627 repeats=.false., &
628 n_var=1, &
629 default_l_val=.false., &
630 lone_keyword_l_val=.true.)
631 CALL section_add_keyword(print_key, keyword)
632 CALL keyword_release(keyword)
633 CALL section_add_subsection(section, print_key)
634 CALL section_release(print_key)
635
636 END SUBROUTINE create_ec_print_section
637
638END MODULE input_cp2k_ec
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::vandevondele2012
integer, save, public vandevondele2012
Definition bibliography.F:43
bibliography::niklasson2003
integer, save, public niklasson2003
Definition bibliography.F:43
bibliography::brehm2018
integer, save, public brehm2018
Definition bibliography.F:43
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::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
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
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ec_functional_harris
integer, parameter, public ec_functional_harris
Definition input_constants.F:1138
input_constants::bqb_opt_quick
integer, parameter, public bqb_opt_quick
Definition input_constants.F:643
input_constants::ec_functional_dc
integer, parameter, public ec_functional_dc
Definition input_constants.F:1138
input_constants::ls_s_preconditioner_molecular
integer, parameter, public ls_s_preconditioner_molecular
Definition input_constants.F:946
input_constants::precond_mlp
integer, parameter, public precond_mlp
Definition input_constants.F:513
input_constants::ls_s_inversion_hotelling
integer, parameter, public ls_s_inversion_hotelling
Definition input_constants.F:953
input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:950
input_constants::ec_ot_atomic
integer, parameter, public ec_ot_atomic
Definition input_constants.F:1150
input_constants::ls_s_preconditioner_atomic
integer, parameter, public ls_s_preconditioner_atomic
Definition input_constants.F:946
input_constants::ec_mo_solver
integer, parameter, public ec_mo_solver
Definition input_constants.F:1154
input_constants::bqb_opt_normal
integer, parameter, public bqb_opt_normal
Definition input_constants.F:643
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:513
input_constants::bqb_opt_off
integer, parameter, public bqb_opt_off
Definition input_constants.F:643
input_constants::ec_ot_diag
integer, parameter, public ec_ot_diag
Definition input_constants.F:1142
input_constants::ec_ot_gs
integer, parameter, public ec_ot_gs
Definition input_constants.F:1150
input_constants::bqb_opt_exhaustive
integer, parameter, public bqb_opt_exhaustive
Definition input_constants.F:643
input_constants::ls_s_sqrt_proot
integer, parameter, public ls_s_sqrt_proot
Definition input_constants.F:957
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:513
input_constants::ls_s_sqrt_ns
integer, parameter, public ls_s_sqrt_ns
Definition input_constants.F:957
input_constants::ls_s_preconditioner_none
integer, parameter, public ls_s_preconditioner_none
Definition input_constants.F:946
input_constants::ls_scf_sign_proot
integer, parameter, public ls_scf_sign_proot
Definition input_constants.F:963
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:513
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:513
input_constants::ec_matrix_tc2
integer, parameter, public ec_matrix_tc2
Definition input_constants.F:1142
input_constants::ec_diagonalization
integer, parameter, public ec_diagonalization
Definition input_constants.F:1142
input_constants::ec_matrix_trs4
integer, parameter, public ec_matrix_trs4
Definition input_constants.F:1142
input_constants::ls_scf_sign_ns
integer, parameter, public ls_scf_sign_ns
Definition input_constants.F:963
input_constants::ec_matrix_sign
integer, parameter, public ec_matrix_sign
Definition input_constants.F:1142
input_constants::ls_s_inversion_sign_sqrt
integer, parameter, public ls_s_inversion_sign_sqrt
Definition input_constants.F:953
input_constants::bqb_opt_patient
integer, parameter, public bqb_opt_patient
Definition input_constants.F:643
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:513
input_constants::kg_cholesky
integer, parameter, public kg_cholesky
Definition input_constants.F:1135
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:513
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:950
input_constants::ec_ls_solver
integer, parameter, public ec_ls_solver
Definition input_constants.F:1154
input_cp2k_ec
function that build the dft section of the input
Definition input_cp2k_ec.F:14
input_cp2k_ec::create_ec_section
subroutine, public create_ec_section(section)
creates the ENERGY CORRECTION section
Definition input_cp2k_ec.F:62
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_dipoles_section
subroutine, public create_dipoles_section(print_key, label, print_level)
creates the input section for the qs part
Definition input_cp2k_mm.F:2946
input_cp2k_voronoi
function that build the dft section of the input
Definition input_cp2k_voronoi.F:14
input_cp2k_voronoi::create_print_voronoi_section
subroutine, public create_print_voronoi_section(print_key)
Create the print voronoi section.
Definition input_cp2k_voronoi.F:54
input_cp2k_xc
function that build the xc section of the input
Definition input_cp2k_xc.F:14
input_cp2k_xc::create_xc_section
subroutine, public create_xc_section(section)
creates the input section for the xc part
Definition input_cp2k_xc.F:1226
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:426
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)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::char_t
integer, parameter, public char_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
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