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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 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that build the 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 cp_units, ONLY: cp_unit_to_cp2k
22 USE input_constants, ONLY: &
23 bqb_opt_exhaustive, bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, &
24 ec_diagonalization, ec_functional_dc, ec_functional_ext, ec_functional_harris, &
25 ec_ls_solver, ec_matrix_sign, ec_matrix_tc2, ec_matrix_trs4, ec_mo_solver, ec_ot_atomic, &
26 ec_ot_diag, ec_ot_gs, kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, &
27 ls_s_inversion_hotelling, ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, &
28 ls_s_preconditioner_molecular, ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, &
29 ls_scf_sign_ns, ls_scf_sign_proot, ot_precond_full_all, ot_precond_full_kinetic, &
30 ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
31 ot_precond_s_inverse, precond_mlp
32 USE input_cp2k_kpoints, ONLY: create_kpoints_section
33 USE input_cp2k_mm, ONLY: create_dipoles_section
34 USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
35 USE input_cp2k_xc, ONLY: create_xc_section
36 USE input_keyword_types, ONLY: keyword_create,&
37 keyword_release,&
38 keyword_type
39 USE input_section_types, ONLY: section_add_keyword,&
40 section_add_subsection,&
41 section_create,&
42 section_release,&
43 section_type
44 USE input_val_types, ONLY: char_t,&
45 integer_t,&
46 real_t
47 USE kinds, ONLY: dp
48 USE string_utilities, ONLY: s2a
49#include "./base/base_uses.f90"
50
51 IMPLICIT NONE
52 PRIVATE
53
54 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ec'
55
56 PUBLIC :: create_ec_section
57
58CONTAINS
59
60! **************************************************************************************************
61!> \brief creates the ENERGY CORRECTION section
62!> \param section ...
63!> \author JGH
64! **************************************************************************************************
65 SUBROUTINE create_ec_section(section)
66 TYPE(section_type), POINTER :: section
67
68 TYPE(keyword_type), POINTER :: keyword
69 TYPE(section_type), POINTER :: subsection
70
71 cpassert(.NOT. ASSOCIATED(section))
72
73 NULLIFY (keyword)
74 CALL section_create(section, __location__, name="ENERGY_CORRECTION", &
75 description="Sets the various options for the Energy Correction", &
76 n_keywords=0, n_subsections=2, repeats=.false.)
77
78 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
79 description="Controls the activation of the energy_correction", &
80 usage="&ENERGY_CORRECTION T", &
81 default_l_val=.false., &
82 lone_keyword_l_val=.true.)
83 CALL section_add_keyword(section, keyword)
84 CALL keyword_release(keyword)
85
86 ! add a special XC section
87 NULLIFY (subsection)
88 CALL create_xc_section(subsection)
89 CALL section_add_subsection(section, subsection)
90 CALL section_release(subsection)
91
92 ! add a special kpoint section
93 NULLIFY (subsection)
94 CALL create_kpoints_section(subsection)
95 CALL section_add_subsection(section, subsection)
96 CALL section_release(subsection)
97
98 ! add a section for solver keywords
99 NULLIFY (subsection)
100 CALL create_ec_solver_section(subsection)
101 CALL section_add_subsection(section, subsection)
102 CALL section_release(subsection)
103
104 ! add a print section for properties
105 NULLIFY (subsection)
106 CALL create_ec_print_section(subsection)
107 CALL section_add_subsection(section, subsection)
108 CALL section_release(subsection)
109
110 CALL keyword_create(keyword, __location__, name="ENERGY_FUNCTIONAL", &
111 description="Functional used in energy correction", &
112 usage="ENERGY_FUNCTIONAL HARRIS", &
113 default_i_val=ec_functional_harris, &
114 enum_c_vals=s2a("HARRIS", "DCDFT", "EXTERNAL"), &
115 enum_desc=s2a("Harris functional", &
116 "Density-corrected DFT", &
117 "External calculated energy"), &
118 enum_i_vals=[ec_functional_harris, ec_functional_dc, ec_functional_ext])
119 CALL section_add_keyword(section, keyword)
120 CALL keyword_release(keyword)
121
122 CALL keyword_create(keyword, __location__, name="HARRIS_BASIS", &
123 description="Specifies the type of basis to be used for the KG energy correction. "// &
124 "Options are: (1) the default orbital basis (ORBITAL); "// &
125 "(2) the primitive functions of the default orbital basis (PRIMITIVE); "// &
126 "(3) the basis set labeled in Kind section (HARRIS)", &
127 usage="HARRIS_BASIS ORBITAL", &
128 type_of_var=char_t, default_c_val="ORBITAL", n_var=-1)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL keyword_create(keyword, __location__, name="DEBUG_FORCES", &
133 description="Additional output to debug energy correction forces.", &
134 usage="DEBUG_FORCES T", default_l_val=.false., lone_keyword_l_val=.true.)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137 CALL keyword_create(keyword, __location__, name="DEBUG_STRESS", &
138 description="Additional output to debug energy correction forces.", &
139 usage="DEBUG_STRESS T", default_l_val=.false., lone_keyword_l_val=.true.)
140 CALL section_add_keyword(section, keyword)
141 CALL keyword_release(keyword)
142 CALL keyword_create(keyword, __location__, name="DEBUG_EXTERNAL_METHOD", &
143 description="Uses an internal pseudo-energy to test EXTERNAL energy method.", &
144 usage="DEBUG_EXTERNAL_METHOD T", default_l_val=.false., lone_keyword_l_val=.true.)
145 CALL section_add_keyword(section, keyword)
146 CALL keyword_release(keyword)
147
148 CALL keyword_create(keyword, __location__, name="SKIP_EC", &
149 description="Skip EC calculation if ground-state calculation has not converged.", &
150 usage="SKIP_EC T", 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="MAO", &
155 description="Use modified atomic orbitals (MAO) to solve Harris equation", &
156 usage="MAO T", default_l_val=.false., lone_keyword_l_val=.true.)
157 CALL section_add_keyword(section, keyword)
158 CALL keyword_release(keyword)
159
160 CALL keyword_create(keyword, __location__, name="MAO_MAX_ITER", &
161 description="Maximum iterations in MAO optimization. ", &
162 usage="MAO_MAX_ITER 100 ", default_i_val=0)
163 CALL section_add_keyword(section, keyword)
164 CALL keyword_release(keyword)
165
166 CALL keyword_create(keyword, __location__, name="MAO_EPS_GRAD", &
167 description="Threshold used for MAO iterations. ", &
168 usage="MAO_EPS_GRAD 1.0E-4 ", default_r_val=1.0e-5_dp)
169 CALL section_add_keyword(section, keyword)
170 CALL keyword_release(keyword)
171
172 CALL keyword_create(keyword, __location__, name="MAO_EPS1", &
173 description="Occupation threshold used to determine number of MAOs."// &
174 " KIND section MAO keyword sets the minimum.", &
175 usage="MAO_EPS1 0.001 ", default_r_val=1000.0_dp)
176 CALL section_add_keyword(section, keyword)
177 CALL keyword_release(keyword)
178
179 CALL keyword_create(keyword, __location__, name="MAO_IOLEVEL", &
180 description="Verbosity of MAO output: (0) no output ... (3) fully verbose", &
181 usage="MAO_IOLEVEL 0 ", default_i_val=1)
182 CALL section_add_keyword(section, keyword)
183 CALL keyword_release(keyword)
184
185 CALL keyword_create(keyword, __location__, &
186 name="ELECTRONIC_TEMPERATURE", &
187 variants=s2a("ELEC_TEMP", "FD_TEMP"), &
188 description="Electronic temperature for Harris functional with "// &
189 "Fermi-Dirac smearing.", &
190 repeats=.false., &
191 n_var=1, &
192 type_of_var=real_t, &
193 default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), &
194 unit_str="K", &
195 usage="ELECTRONIC_TEMPERATURE [K] 300")
196 CALL section_add_keyword(section, keyword)
197 CALL keyword_release(keyword)
198
199 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
200 description="Algorithm used to solve KS equation", &
201 usage="ALGORITHM DIAGONALIZATION", &
202 default_i_val=ec_diagonalization, &
203 enum_c_vals=s2a("DIAGONALIZATION", "MATRIX_SIGN", &
204 "TRS4", "TC2", "OT_DIAG"), &
205 enum_desc=s2a("Diagonalization of KS matrix.", &
206 "Matrix Sign algorithm", &
207 "Trace resetting trs4 algorithm", &
208 "Trace resetting tc2 algorithm", &
209 "OT diagonalization"), &
210 enum_i_vals=[ec_diagonalization, ec_matrix_sign, &
211 ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag])
212 CALL section_add_keyword(section, keyword)
213 CALL keyword_release(keyword)
214
215 CALL keyword_create(keyword, __location__, name="FACTORIZATION", &
216 description="Algorithm used to calculate factorization of overlap matrix", &
217 usage="FACTORIZATION CHOLESKY", &
218 default_i_val=kg_cholesky, &
219 enum_c_vals=s2a("CHOLESKY"), &
220 enum_desc=s2a("Cholesky factorization of overlap matrix"), &
221 enum_i_vals=[kg_cholesky])
222 CALL section_add_keyword(section, keyword)
223 CALL keyword_release(keyword)
224
225 CALL keyword_create(keyword, __location__, name="EPS_DEFAULT", &
226 description="Threshold used for accuracy estimates within energy correction. ", &
227 usage="EPS_DEFAULT 1.0E-7 ", default_r_val=1.0e-7_dp)
228 CALL section_add_keyword(section, keyword)
229 CALL keyword_release(keyword)
230
231 ! Keywords for LS solver of Harris functional
232 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
233 description="Threshold used for filtering matrix operations.", &
234 usage="EPS_FILTER 1.0E-12", default_r_val=1.0e-12_dp)
235 CALL section_add_keyword(section, keyword)
236 CALL keyword_release(keyword)
237
238 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
239 description="Threshold used for lanczos estimates.", &
240 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
241 CALL section_add_keyword(section, keyword)
242 CALL keyword_release(keyword)
243
244 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
245 description="Maximum number of lanczos iterations.", &
246 usage="MAX_ITER_LANCZOS ", default_i_val=128)
247 CALL section_add_keyword(section, keyword)
248 CALL keyword_release(keyword)
249
250 CALL keyword_create(keyword, __location__, name="MU", &
251 description="Value (or initial guess) for the chemical potential,"// &
252 " i.e. some suitable energy between HOMO and LUMO energy.", &
253 usage="MU 0.0", default_r_val=-0.1_dp)
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 CALL keyword_create(keyword, __location__, name="FIXED_MU", &
258 description="Should the calculation be performed at fixed chemical potential,"// &
259 " or should it be found fixing the number of electrons", &
260 usage="FIXED_MU .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
261 CALL section_add_keyword(section, keyword)
262 CALL keyword_release(keyword)
263
264 CALL keyword_create(keyword, __location__, name="S_PRECONDITIONER", &
265 description="Preconditions S with some appropriate form.", &
266 usage="S_PRECONDITIONER MOLECULAR", &
267 default_i_val=ls_s_preconditioner_atomic, &
268 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
269 enum_desc=s2a("No preconditioner", &
270 "Using atomic blocks", &
271 "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
272 enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular])
273 CALL section_add_keyword(section, keyword)
274 CALL keyword_release(keyword)
275
276 CALL keyword_create(keyword, __location__, name="S_SQRT_METHOD", &
277 description="Method for the caclulation of the sqrt of S.", &
278 usage="S_SQRT_METHOD NEWTONSCHULZ", &
279 default_i_val=ls_s_sqrt_ns, &
280 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
281 enum_desc=s2a("Using a Newton-Schulz-like iteration", &
282 "Using the p-th root method."), &
283 enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot])
284 CALL section_add_keyword(section, keyword)
285 CALL keyword_release(keyword)
286
287 CALL keyword_create(keyword, __location__, name="S_SQRT_ORDER", &
288 variants=s2a("SIGN_SQRT_ORDER"), &
289 description="Order of the iteration method for the calculation of the sqrt of S.", &
290 usage="S_SQRT_ORDER 3", default_i_val=3)
291 CALL section_add_keyword(section, keyword)
292 CALL keyword_release(keyword)
293
294 CALL keyword_create(keyword, __location__, name="SIGN_METHOD", &
295 description="Method used for the computation of the sign matrix.", &
296 usage="SIGN_METHOD NEWTONSCHULZ", &
297 default_i_val=ls_scf_sign_ns, &
298 citations=[vandevondele2012, niklasson2003], &
299 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
300 enum_desc=s2a("Newton-Schulz iteration.", &
301 "p-th order root iteration"), &
302 enum_i_vals=[ls_scf_sign_ns, ls_scf_sign_proot])
303 CALL section_add_keyword(section, keyword)
304 CALL keyword_release(keyword)
305
306 CALL keyword_create(keyword, __location__, name="SIGN_ORDER", &
307 description="Order of the method used for the computation of the sign matrix.", &
308 usage="SIGN_ORDER 2", &
309 default_i_val=2)
310 CALL section_add_keyword(section, keyword)
311 CALL keyword_release(keyword)
312
313 CALL keyword_create(keyword, __location__, name="DYNAMIC_THRESHOLD", &
314 description="Should the threshold for the purification be chosen dynamically", &
315 usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
316 CALL section_add_keyword(section, keyword)
317 CALL keyword_release(keyword)
318
319 CALL keyword_create(keyword, __location__, name="NON_MONOTONIC", &
320 description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
321 usage="NON_MONOTONIC .TRUE.", default_l_val=.true., lone_keyword_l_val=.true.)
322 CALL section_add_keyword(section, keyword)
323 CALL keyword_release(keyword)
324
325 CALL keyword_create( &
326 keyword, __location__, name="MATRIX_CLUSTER_TYPE", &
327 description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
328 "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
329 "Furthermore, since screening is on matrix blocks, "// &
330 "slightly more accurate results can be expected with molecular.", &
331 usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
332 default_i_val=ls_cluster_atomic, &
333 enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
334 enum_desc=s2a("Using atomic blocks", &
335 "Using molecular blocks."), &
336 enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular])
337 CALL section_add_keyword(section, keyword)
338 CALL keyword_release(keyword)
339
340 CALL keyword_create(keyword, __location__, name="S_INVERSION", &
341 description="Method used to compute the inverse of S.", &
342 usage="S_INVERSION MOLECULAR", &
343 default_i_val=ls_s_inversion_sign_sqrt, &
344 enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
345 enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
346 "Using the Hotellign iteration."), &
347 enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling])
348 CALL section_add_keyword(section, keyword)
349 CALL keyword_release(keyword)
350
351 CALL keyword_create(keyword, __location__, name="REPORT_ALL_SPARSITIES", &
352 description="Run the sparsity report at the end of the SCF", &
353 usage="REPORT_ALL_SPARSITIES", default_l_val=.false., lone_keyword_l_val=.true.)
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 CALL keyword_create(keyword, __location__, name="CHECK_S_INV", &
358 description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
359 usage="CHECK_S_INV", default_l_val=.false., lone_keyword_l_val=.true.)
360 CALL section_add_keyword(section, keyword)
361 CALL keyword_release(keyword)
362
363 CALL keyword_create(keyword, __location__, name="OT_INITIAL_GUESS", &
364 description="Initial guess of density matrix used for OT Diagonalization", &
365 usage="OT_INITIAL_GUESS ATOMIC", &
366 default_i_val=ec_ot_atomic, &
367 enum_c_vals=s2a("ATOMIC", "GROUND_STATE"), &
368 enum_desc=s2a("Generate an atomic density using the atomic code", &
369 "Using the ground-state density."), &
370 enum_i_vals=[ec_ot_atomic, ec_ot_gs])
371 CALL section_add_keyword(section, keyword)
372 CALL keyword_release(keyword)
373
374 CALL keyword_create( &
375 keyword, __location__, &
376 name="ADMM", &
377 description="Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. "// &
378 "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
379 "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
380 "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. ", &
381 usage="ADMM", &
382 default_l_val=.false., &
383 lone_keyword_l_val=.true.)
384 CALL section_add_keyword(section, keyword)
385 CALL keyword_release(keyword)
386
387 CALL keyword_create(keyword, __location__, name="EXTERNAL_RESPONSE_FILENAME", &
388 description="Name of the file that contains response information.", &
389 usage="EXTERNAL_RESPONSE_FILENAME <FILENAME>", &
390 default_c_val="TREXIO")
391 CALL section_add_keyword(section, keyword)
392 CALL keyword_release(keyword)
393
394 CALL keyword_create(keyword, __location__, name="EXTERNAL_RESPONSE_ERROR_FILENAME", &
395 description="Name of the file that contains response error information.", &
396 usage="EXTERNAL_RESPONSE_ERROR_FILENAME <FILENAME>", &
397 default_c_val="TREXIO")
398 CALL section_add_keyword(section, keyword)
399 CALL keyword_release(keyword)
400
401 CALL keyword_create(keyword, __location__, name="EXTERNAL_RESULT_FILENAME", &
402 description="Name of the file that contains results from external response calculation.", &
403 usage="EXTERNAL_RESULT_FILENAME <FILENAME>", &
404 default_c_val="CP2K_EXRESP.result")
405 CALL section_add_keyword(section, keyword)
406 CALL keyword_release(keyword)
407
408 CALL keyword_create( &
409 keyword, __location__, &
410 name="ERROR_ESTIMATION", &
411 description="Perform an error estimation for the response forces/stress. "// &
412 "Requires error estimates for the RHS of the response equation from input. ", &
413 usage="ERROR_ESTIMATION", &
414 default_l_val=.false., &
415 lone_keyword_l_val=.true.)
416 CALL section_add_keyword(section, keyword)
417 CALL keyword_release(keyword)
418
419 CALL keyword_create(keyword, __location__, name="ERROR_ESTIMATION_METHOD", &
420 description="Method used for error estimation: F(ull); D(ifferenc); E(xtrapolate).", &
421 usage="ERROR_ESTIMATION_METHOD E", &
422 default_c_val="E")
423 CALL section_add_keyword(section, keyword)
424 CALL keyword_release(keyword)
425
426 CALL keyword_create(keyword, __location__, name="ERROR_CUTOFF", &
427 description="Cutoff value for error estimation.", &
428 usage="ERROR_CUTOFF 1.E-6", &
429 default_r_val=1.e-5_dp)
430 CALL section_add_keyword(section, keyword)
431 CALL keyword_release(keyword)
432
433 CALL keyword_create(keyword, __location__, name="ERROR_SUBSPACE_SIZE", &
434 description="MAX. size of subspace for response vector extrapolation.", &
435 usage="ERROR_SUBSPACE_SIZE 100", &
436 default_i_val=250)
437 CALL section_add_keyword(section, keyword)
438 CALL keyword_release(keyword)
439
440 END SUBROUTINE create_ec_section
441
442! **************************************************************************************************
443!> \brief creates the linear scaling solver section
444!> \param section ...
445!> \author Joost VandeVondele [2010-10], JGH [2019-12]
446! **************************************************************************************************
447 SUBROUTINE create_ec_solver_section(section)
448 TYPE(section_type), POINTER :: section
449
450 TYPE(keyword_type), POINTER :: keyword
451
452 cpassert(.NOT. ASSOCIATED(section))
453 CALL section_create(section, __location__, name="RESPONSE_SOLVER", &
454 description="Specifies the parameters of the linear scaling solver routines", &
455 n_keywords=24, n_subsections=3, repeats=.false., &
456 citations=[vandevondele2012])
457
458 NULLIFY (keyword)
459
460 CALL keyword_create(keyword, __location__, name="EPS", &
461 description="Target accuracy for the convergence of the conjugate gradient.", &
462 usage="EPS 1.e-10", default_r_val=1.e-12_dp)
463 CALL section_add_keyword(section, keyword)
464 CALL keyword_release(keyword)
465
466 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
467 description="Threshold used for filtering matrix operations.", &
468 usage="EPS_FILTER 1.0E-10", default_r_val=1.0e-10_dp)
469 CALL section_add_keyword(section, keyword)
470 CALL keyword_release(keyword)
471
472 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
473 description="Threshold used for lanczos estimates.", &
474 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
475 CALL section_add_keyword(section, keyword)
476 CALL keyword_release(keyword)
477
478 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
479 description="Maximum number of conjugate gradient iteration "// &
480 "to be performed for one optimization.", &
481 usage="MAX_ITER 200", default_i_val=50)
482 CALL section_add_keyword(section, keyword)
483 CALL keyword_release(keyword)
484
485 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
486 description="Maximum number of lanczos iterations.", &
487 usage="MAX_ITER_LANCZOS 128", default_i_val=128)
488 CALL section_add_keyword(section, keyword)
489 CALL keyword_release(keyword)
490
491 CALL keyword_create(keyword, __location__, name="METHOD", &
492 description="Algorithm used to solve response equation. "// &
493 "Both solver are conjugate gradient based, but use either a vector (MO-coefficient) "// &
494 "or density matrix formalism in the orthonormal AO-basis to obtain response density", &
495 usage="METHOD SOLVER", &
496 default_i_val=ec_ls_solver, &
497 enum_c_vals=s2a("MO_SOLVER", "AO_ORTHO"), &
498 enum_desc=s2a("Solver based on MO (vector) formalism", &
499 "Solver based on density matrix formalism"), &
500 enum_i_vals=[ec_mo_solver, ec_ls_solver])
501 CALL section_add_keyword(section, keyword)
502 CALL keyword_release(keyword)
503
504 CALL keyword_create( &
505 keyword, __location__, name="PRECONDITIONER", &
506 description="Type of preconditioner to be used with MO conjugate gradient solver. "// &
507 "They differ in effectiveness, cost of construction, cost of application. "// &
508 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing. "// &
509 "Only multi-level conjugate gradient preconditioner (MULTI_LEVEL) available for AO response solver (AO_ORTHO). ", &
510 usage="PRECONDITIONER FULL_ALL", &
511 default_i_val=precond_mlp, &
512 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
513 "MULTI_LEVEL", "NONE"), &
514 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
515 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
516 "This preconditioner is recommended for almost all systems, except very large systems where "// &
517 "make_preconditioner would dominate the total computational cost.", &
518 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
519 "but cheaper to construct, "// &
520 "might be somewhat less robust. Recommended for large systems.", &
521 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
522 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
523 "use for very large systems.", &
524 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
525 "Based on same CG as AO-solver itself, but uses cheaper linear transformation", &
526 "skip preconditioning"), &
527 enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
528 ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none])
529 CALL section_add_keyword(section, keyword)
530 CALL keyword_release(keyword)
531
532 CALL keyword_create(keyword, __location__, name="S_PRECONDITIONER", &
533 description="Preconditions S with some appropriate form.", &
534 usage="S_PRECONDITIONER MOLECULAR", &
535 default_i_val=ls_s_preconditioner_atomic, &
536 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
537 enum_desc=s2a("No preconditioner", &
538 "Using atomic blocks", &
539 "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
540 enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular])
541 CALL section_add_keyword(section, keyword)
542 CALL keyword_release(keyword)
543
544 CALL keyword_create(keyword, __location__, name="S_SQRT_METHOD", &
545 description="Method for the caclulation of the sqrt of S.", &
546 usage="S_SQRT_METHOD NEWTONSCHULZ", &
547 default_i_val=ls_s_sqrt_ns, &
548 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
549 enum_desc=s2a("Using a Newton-Schulz-like iteration", &
550 "Using the p-th root method."), &
551 enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot])
552 CALL section_add_keyword(section, keyword)
553 CALL keyword_release(keyword)
554
555 CALL keyword_create(keyword, __location__, name="S_SQRT_ORDER", &
556 variants=s2a("SIGN_SQRT_ORDER"), &
557 description="Order of the iteration method for the calculation of the sqrt of S.", &
558 usage="S_SQRT_ORDER 3", default_i_val=3)
559 CALL section_add_keyword(section, keyword)
560 CALL keyword_release(keyword)
561
562 CALL keyword_create( &
563 keyword, __location__, name="MATRIX_CLUSTER_TYPE", &
564 description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
565 "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
566 "Furthermore, since screening is on matrix blocks, "// &
567 "slightly more accurate results can be expected with molecular.", &
568 usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
569 default_i_val=ls_cluster_atomic, &
570 enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
571 enum_desc=s2a("Using atomic blocks", &
572 "Using molecular blocks."), &
573 enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular])
574 CALL section_add_keyword(section, keyword)
575 CALL keyword_release(keyword)
576
577 CALL keyword_create(keyword, __location__, name="S_INVERSION", &
578 description="Method used to compute the inverse of S.", &
579 usage="S_INVERSION MOLECULAR", &
580 default_i_val=ls_s_inversion_sign_sqrt, &
581 enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
582 enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
583 "Using the Hotellign iteration."), &
584 enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling])
585 CALL section_add_keyword(section, keyword)
586 CALL keyword_release(keyword)
587
588 CALL keyword_create(keyword, __location__, name="RESTART", &
589 description="Restart the response calculation if the restart file exists", &
590 usage="RESTART", &
591 default_l_val=.false., lone_keyword_l_val=.true.)
592 CALL section_add_keyword(section, keyword)
593 CALL keyword_release(keyword)
594
595 CALL keyword_create(keyword, __location__, name="RESTART_EVERY", &
596 description="Restart the conjugate gradient after the specified number of iterations.", &
597 usage="RESTART_EVERY 50", default_i_val=50)
598 CALL section_add_keyword(section, keyword)
599 CALL keyword_release(keyword)
600
601 END SUBROUTINE create_ec_solver_section
602
603! **************************************************************************************************
604!> \brief Create the print dft section
605!> \param section the section to create
606!> \author fbelle - from create_print_dft_section
607! **************************************************************************************************
608 SUBROUTINE create_ec_print_section(section)
609 TYPE(section_type), POINTER :: section
610
611 TYPE(keyword_type), POINTER :: keyword
612 TYPE(section_type), POINTER :: print_key
613
614 cpassert(.NOT. ASSOCIATED(section))
615 CALL section_create(section, __location__, name="PRINT", &
616 description="Section of possible print options in EC code.", &
617 n_keywords=0, n_subsections=1, repeats=.false.)
618
619 NULLIFY (print_key, keyword)
620
621 ! Output of BQB volumetric files
622 CALL cp_print_key_section_create(print_key, __location__, name="E_DENSITY_BQB", &
623 description="Controls the output of the electron density to the losslessly"// &
624 " compressed BQB file format, see [Brehm2018]"// &
625 " (via LibBQB see <https://brehm-research.de/bqb>)."// &
626 " Currently does not work with changing cell vector (NpT ensemble).", &
627 print_level=debug_print_level + 1, filename="", &
628 citations=[brehm2018])
629
630 CALL keyword_create(keyword, __location__, name="SKIP_FIRST", &
631 description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
632 usage="SKIP_FIRST T", default_l_val=.false., lone_keyword_l_val=.true.)
633 CALL section_add_keyword(print_key, keyword)
634 CALL keyword_release(keyword)
635
636 CALL keyword_create(keyword, __location__, name="STORE_STEP_NUMBER", &
637 description="Stores the step number and simulation time in the comment line of each BQB"// &
638 " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
639 usage="STORE_STEP_NUMBER F", default_l_val=.true., lone_keyword_l_val=.true.)
640 CALL section_add_keyword(print_key, keyword)
641 CALL keyword_release(keyword)
642
643 CALL keyword_create(keyword, __location__, name="CHECK", &
644 description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
645 " whether the volumetric data exactly matches, and aborts the run if not so.", &
646 usage="CHECK T", default_l_val=.false., lone_keyword_l_val=.true.)
647 CALL section_add_keyword(print_key, keyword)
648 CALL keyword_release(keyword)
649
650 CALL keyword_create(keyword, __location__, name="OVERWRITE", &
651 description="Specify this keyword to overwrite the output BQB file if"// &
652 " it already exists. By default, the data is appended to an existing file.", &
653 usage="OVERWRITE T", default_l_val=.false., lone_keyword_l_val=.true.)
654 CALL section_add_keyword(print_key, keyword)
655 CALL keyword_release(keyword)
656
657 CALL keyword_create(keyword, __location__, name="HISTORY", &
658 description="Controls how many previous steps are taken into account for extrapolation in"// &
659 " compression. Use a value of 1 to compress the frames independently.", &
660 usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
661 CALL section_add_keyword(print_key, keyword)
662 CALL keyword_release(keyword)
663
664 CALL keyword_create(keyword, __location__, name="PARAMETER_KEY", &
665 description="Allows to supply previously optimized compression parameters via a"// &
666 " parameter key (alphanumeric character sequence starting with 'at')."// &
667 " Just leave away the 'at' sign here, because CP2k will otherwise"// &
668 " assume it is a variable name in the input", &
669 usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
670 CALL section_add_keyword(print_key, keyword)
671 CALL keyword_release(keyword)
672
673 CALL keyword_create(keyword, __location__, name="OPTIMIZE", &
674 description="Controls the time spent to optimize the parameters for compression efficiency.", &
675 usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.false., n_var=1, &
676 default_i_val=bqb_opt_quick, &
677 enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
678 enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
679 "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
680 enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive])
681 CALL section_add_keyword(print_key, keyword)
682 CALL keyword_release(keyword)
683
684 CALL section_add_subsection(section, print_key)
685 CALL section_release(print_key)
686
687 ! Voronoi Integration via LibVori
688 NULLIFY (print_key)
689 CALL create_print_voronoi_section(print_key)
690 CALL section_add_subsection(section, print_key)
691 CALL section_release(print_key)
692
693 !Printing of Moments
694 CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
695 CALL keyword_create( &
696 keyword, __location__, &
697 name="MAX_MOMENT", &
698 description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
699 usage="MAX_MOMENT {integer}", &
700 repeats=.false., &
701 n_var=1, &
702 type_of_var=integer_t, &
703 default_i_val=1)
704 CALL section_add_keyword(print_key, keyword)
705 CALL keyword_release(keyword)
706 CALL keyword_create(keyword, __location__, &
707 name="MAGNETIC", &
708 description="Calculate also magnetic moments, only implemented without periodic boundaries", &
709 usage="MAGNETIC yes", &
710 repeats=.false., &
711 n_var=1, &
712 default_l_val=.false., &
713 lone_keyword_l_val=.true.)
714 CALL section_add_keyword(print_key, keyword)
715 CALL keyword_release(keyword)
716 CALL section_add_subsection(section, print_key)
717 CALL section_release(print_key)
718
719 END SUBROUTINE create_ec_print_section
720
721END MODULE input_cp2k_ec
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::vandevondele2012
integer, save, public vandevondele2012
Definition bibliography.F:36
bibliography::niklasson2003
integer, save, public niklasson2003
Definition bibliography.F:36
bibliography::brehm2018
integer, save, public brehm2018
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::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
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:1149
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:1167
input_constants::bqb_opt_quick
integer, parameter, public bqb_opt_quick
Definition input_constants.F:657
input_constants::ec_functional_dc
integer, parameter, public ec_functional_dc
Definition input_constants.F:1167
input_constants::ls_s_preconditioner_molecular
integer, parameter, public ls_s_preconditioner_molecular
Definition input_constants.F:966
input_constants::precond_mlp
integer, parameter, public precond_mlp
Definition input_constants.F:519
input_constants::ls_s_inversion_hotelling
integer, parameter, public ls_s_inversion_hotelling
Definition input_constants.F:973
input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:970
input_constants::ec_ot_atomic
integer, parameter, public ec_ot_atomic
Definition input_constants.F:1180
input_constants::ls_s_preconditioner_atomic
integer, parameter, public ls_s_preconditioner_atomic
Definition input_constants.F:966
input_constants::ec_mo_solver
integer, parameter, public ec_mo_solver
Definition input_constants.F:1184
input_constants::bqb_opt_normal
integer, parameter, public bqb_opt_normal
Definition input_constants.F:657
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:519
input_constants::bqb_opt_off
integer, parameter, public bqb_opt_off
Definition input_constants.F:657
input_constants::ec_ot_diag
integer, parameter, public ec_ot_diag
Definition input_constants.F:1172
input_constants::ec_ot_gs
integer, parameter, public ec_ot_gs
Definition input_constants.F:1180
input_constants::bqb_opt_exhaustive
integer, parameter, public bqb_opt_exhaustive
Definition input_constants.F:657
input_constants::ls_s_sqrt_proot
integer, parameter, public ls_s_sqrt_proot
Definition input_constants.F:977
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:519
input_constants::ls_s_sqrt_ns
integer, parameter, public ls_s_sqrt_ns
Definition input_constants.F:977
input_constants::ls_s_preconditioner_none
integer, parameter, public ls_s_preconditioner_none
Definition input_constants.F:966
input_constants::ls_scf_sign_proot
integer, parameter, public ls_scf_sign_proot
Definition input_constants.F:983
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:519
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:519
input_constants::ec_matrix_tc2
integer, parameter, public ec_matrix_tc2
Definition input_constants.F:1172
input_constants::ec_diagonalization
integer, parameter, public ec_diagonalization
Definition input_constants.F:1172
input_constants::ec_matrix_trs4
integer, parameter, public ec_matrix_trs4
Definition input_constants.F:1172
input_constants::ec_functional_ext
integer, parameter, public ec_functional_ext
Definition input_constants.F:1167
input_constants::ls_scf_sign_ns
integer, parameter, public ls_scf_sign_ns
Definition input_constants.F:983
input_constants::ec_matrix_sign
integer, parameter, public ec_matrix_sign
Definition input_constants.F:1172
input_constants::ls_s_inversion_sign_sqrt
integer, parameter, public ls_s_inversion_sign_sqrt
Definition input_constants.F:973
input_constants::bqb_opt_patient
integer, parameter, public bqb_opt_patient
Definition input_constants.F:657
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:519
input_constants::kg_cholesky
integer, parameter, public kg_cholesky
Definition input_constants.F:1159
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:519
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:970
input_constants::ec_ls_solver
integer, parameter, public ec_ls_solver
Definition input_constants.F:1184
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:66
input_cp2k_kpoints
function that build the kpoints section of the input
Definition input_cp2k_kpoints.F:14
input_cp2k_kpoints::create_kpoints_section
subroutine, public create_kpoints_section(section)
Creates the Kpoints section SECTION: &kpoint... &end SCHEME [None, Gamma, Monkhorst-Pack,...
Definition input_cp2k_kpoints.F:63
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:2870
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:1284
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:440
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:156
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::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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102