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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 2000-2025 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_ext, ec_functional_harris, &
24 ec_ls_solver, ec_matrix_sign, ec_matrix_tc2, ec_matrix_trs4, ec_mo_solver, ec_ot_atomic, &
25 ec_ot_diag, ec_ot_gs, kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, &
26 ls_s_inversion_hotelling, ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, &
27 ls_s_preconditioner_molecular, ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, &
28 ls_scf_sign_ns, ls_scf_sign_proot, ot_precond_full_all, ot_precond_full_kinetic, &
29 ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, &
30 ot_precond_s_inverse, precond_mlp
31 USE input_cp2k_mm, ONLY: create_dipoles_section
32 USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
33 USE input_cp2k_xc, ONLY: create_xc_section
34 USE input_keyword_types, ONLY: keyword_create,&
35 keyword_release,&
36 keyword_type
37 USE input_section_types, ONLY: section_add_keyword,&
38 section_add_subsection,&
39 section_create,&
40 section_release,&
41 section_type
42 USE input_val_types, ONLY: char_t,&
43 integer_t
44 USE kinds, ONLY: dp
45 USE string_utilities, ONLY: s2a
46#include "./base/base_uses.f90"
47
48 IMPLICIT NONE
49 PRIVATE
50
51 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ec'
52
53 PUBLIC :: create_ec_section
54
55CONTAINS
56
57! **************************************************************************************************
58!> \brief creates the ENERGY CORRECTION section
59!> \param section ...
60!> \author JGH
61! **************************************************************************************************
62 SUBROUTINE create_ec_section(section)
63 TYPE(section_type), POINTER :: section
64
65 TYPE(keyword_type), POINTER :: keyword
66 TYPE(section_type), POINTER :: subsection
67
68 cpassert(.NOT. ASSOCIATED(section))
69
70 NULLIFY (keyword)
71 CALL section_create(section, __location__, name="ENERGY_CORRECTION", &
72 description="Sets the various options for the Energy Correction", &
73 n_keywords=0, n_subsections=2, repeats=.false.)
74
75 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
76 description="Controls the activation of the energy_correction", &
77 usage="&ENERGY_CORRECTION T", &
78 default_l_val=.false., &
79 lone_keyword_l_val=.true.)
80 CALL section_add_keyword(section, keyword)
81 CALL keyword_release(keyword)
82
83 ! add a special XC section
84 NULLIFY (subsection)
85 CALL create_xc_section(subsection)
86 CALL section_add_subsection(section, subsection)
87 CALL section_release(subsection)
88
89 ! add a section for solver keywords
90 NULLIFY (subsection)
91 CALL create_ec_solver_section(subsection)
92 CALL section_add_subsection(section, subsection)
93 CALL section_release(subsection)
94
95 ! add a print section for properties
96 NULLIFY (subsection)
97 CALL create_ec_print_section(subsection)
98 CALL section_add_subsection(section, subsection)
99 CALL section_release(subsection)
100
101 CALL keyword_create(keyword, __location__, name="ENERGY_FUNCTIONAL", &
102 description="Functional used in energy correction", &
103 usage="ENERGY_FUNCTIONAL HARRIS", &
104 default_i_val=ec_functional_harris, &
105 enum_c_vals=s2a("HARRIS", "DCDFT", "EXTERNAL"), &
106 enum_desc=s2a("Harris functional", &
107 "Density-corrected DFT", &
108 "External calculated energy"), &
109 enum_i_vals=(/ec_functional_harris, ec_functional_dc, ec_functional_ext/))
110 CALL section_add_keyword(section, keyword)
111 CALL keyword_release(keyword)
112
113 CALL keyword_create(keyword, __location__, name="HARRIS_BASIS", &
114 description="Specifies the type of basis to be used for the KG energy correction. "// &
115 "Options are: (1) the default orbital basis (ORBITAL); "// &
116 "(2) the primitive functions of the default orbital basis (PRIMITIVE); "// &
117 "(3) the basis set labeled in Kind section (HARRIS)", &
118 usage="HARRIS_BASIS ORBITAL", &
119 type_of_var=char_t, default_c_val="ORBITAL", n_var=-1)
120 CALL section_add_keyword(section, keyword)
121 CALL keyword_release(keyword)
122
123 CALL keyword_create(keyword, __location__, name="DEBUG_FORCES", &
124 description="Additional output to debug energy correction forces.", &
125 usage="DEBUG_FORCES T", default_l_val=.false., lone_keyword_l_val=.true.)
126 CALL section_add_keyword(section, keyword)
127 CALL keyword_release(keyword)
128 CALL keyword_create(keyword, __location__, name="DEBUG_STRESS", &
129 description="Additional output to debug energy correction forces.", &
130 usage="DEBUG_STRESS T", default_l_val=.false., lone_keyword_l_val=.true.)
131 CALL section_add_keyword(section, keyword)
132 CALL keyword_release(keyword)
133 CALL keyword_create(keyword, __location__, name="DEBUG_EXTERNAL_METHOD", &
134 description="Uses an internal pseudo-energy to test EXTERNAL energy method.", &
135 usage="DEBUG_EXTERNAL_METHOD T", default_l_val=.false., lone_keyword_l_val=.true.)
136 CALL section_add_keyword(section, keyword)
137 CALL keyword_release(keyword)
138
139 CALL keyword_create(keyword, __location__, name="SKIP_EC", &
140 description="Skip EC calculation if ground-state calculation has not converged.", &
141 usage="SKIP_EC T", default_l_val=.false., lone_keyword_l_val=.true.)
142 CALL section_add_keyword(section, keyword)
143 CALL keyword_release(keyword)
144
145 CALL keyword_create(keyword, __location__, name="MAO", &
146 description="Use modified atomic orbitals (MAO) to solve Harris equation", &
147 usage="MAO T", default_l_val=.false., lone_keyword_l_val=.true.)
148 CALL section_add_keyword(section, keyword)
149 CALL keyword_release(keyword)
150
151 CALL keyword_create(keyword, __location__, name="MAO_MAX_ITER", &
152 description="Maximum iterations in MAO optimization. ", &
153 usage="MAO_MAX_ITER 100 ", default_i_val=0)
154 CALL section_add_keyword(section, keyword)
155 CALL keyword_release(keyword)
156
157 CALL keyword_create(keyword, __location__, name="MAO_EPS_GRAD", &
158 description="Threshold used for MAO iterations. ", &
159 usage="MAO_EPS_GRAD 1.0E-4 ", default_r_val=1.0e-5_dp)
160 CALL section_add_keyword(section, keyword)
161 CALL keyword_release(keyword)
162
163 CALL keyword_create(keyword, __location__, name="MAO_EPS1", &
164 description="Occupation threshold used to determine number of MAOs."// &
165 " KIND section MAO keyword sets the minimum.", &
166 usage="MAO_EPS1 0.001 ", default_r_val=1000.0_dp)
167 CALL section_add_keyword(section, keyword)
168 CALL keyword_release(keyword)
169
170 CALL keyword_create(keyword, __location__, name="MAO_IOLEVEL", &
171 description="Verbosity of MAO output: (0) no output ... (3) fully verbose", &
172 usage="MAO_IOLEVEL 0 ", default_i_val=1)
173 CALL section_add_keyword(section, keyword)
174 CALL keyword_release(keyword)
175
176 CALL keyword_create(keyword, __location__, name="ALGORITHM", &
177 description="Algorithm used to solve KS equation", &
178 usage="ALGORITHM DIAGONALIZATION", &
179 default_i_val=ec_diagonalization, &
180 enum_c_vals=s2a("DIAGONALIZATION", "MATRIX_SIGN", &
181 "TRS4", "TC2", "OT_DIAG"), &
182 enum_desc=s2a("Diagonalization of KS matrix.", &
183 "Matrix Sign algorithm", &
184 "Trace resetting trs4 algorithm", &
185 "Trace resetting tc2 algorithm", &
186 "OT diagonalization"), &
187 enum_i_vals=(/ec_diagonalization, ec_matrix_sign, &
188 ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag/))
189 CALL section_add_keyword(section, keyword)
190 CALL keyword_release(keyword)
191
192 CALL keyword_create(keyword, __location__, name="FACTORIZATION", &
193 description="Algorithm used to calculate factorization of overlap matrix", &
194 usage="FACTORIZATION CHOLESKY", &
195 default_i_val=kg_cholesky, &
196 enum_c_vals=s2a("CHOLESKY"), &
197 enum_desc=s2a("Cholesky factorization of overlap matrix"), &
198 enum_i_vals=(/kg_cholesky/))
199 CALL section_add_keyword(section, keyword)
200 CALL keyword_release(keyword)
201
202 CALL keyword_create(keyword, __location__, name="EPS_DEFAULT", &
203 description="Threshold used for accuracy estimates within energy correction. ", &
204 usage="EPS_DEFAULT 1.0E-7 ", default_r_val=1.0e-7_dp)
205 CALL section_add_keyword(section, keyword)
206 CALL keyword_release(keyword)
207
208 ! Keywords for LS solver of Harris functional
209 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
210 description="Threshold used for filtering matrix operations.", &
211 usage="EPS_FILTER 1.0E-12", default_r_val=1.0e-12_dp)
212 CALL section_add_keyword(section, keyword)
213 CALL keyword_release(keyword)
214
215 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
216 description="Threshold used for lanczos estimates.", &
217 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
218 CALL section_add_keyword(section, keyword)
219 CALL keyword_release(keyword)
220
221 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
222 description="Maximum number of lanczos iterations.", &
223 usage="MAX_ITER_LANCZOS ", default_i_val=128)
224 CALL section_add_keyword(section, keyword)
225 CALL keyword_release(keyword)
226
227 CALL keyword_create(keyword, __location__, name="MU", &
228 description="Value (or initial guess) for the chemical potential,"// &
229 " i.e. some suitable energy between HOMO and LUMO energy.", &
230 usage="MU 0.0", default_r_val=-0.1_dp)
231 CALL section_add_keyword(section, keyword)
232 CALL keyword_release(keyword)
233
234 CALL keyword_create(keyword, __location__, name="FIXED_MU", &
235 description="Should the calculation be performed at fixed chemical potential,"// &
236 " or should it be found fixing the number of electrons", &
237 usage="FIXED_MU .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
238 CALL section_add_keyword(section, keyword)
239 CALL keyword_release(keyword)
240
241 CALL keyword_create(keyword, __location__, name="S_PRECONDITIONER", &
242 description="Preconditions S with some appropriate form.", &
243 usage="S_PRECONDITIONER MOLECULAR", &
244 default_i_val=ls_s_preconditioner_atomic, &
245 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
246 enum_desc=s2a("No preconditioner", &
247 "Using atomic blocks", &
248 "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
249 enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
250 CALL section_add_keyword(section, keyword)
251 CALL keyword_release(keyword)
252
253 CALL keyword_create(keyword, __location__, name="S_SQRT_METHOD", &
254 description="Method for the caclulation of the sqrt of S.", &
255 usage="S_SQRT_METHOD NEWTONSCHULZ", &
256 default_i_val=ls_s_sqrt_ns, &
257 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
258 enum_desc=s2a("Using a Newton-Schulz-like iteration", &
259 "Using the p-th root method."), &
260 enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
261 CALL section_add_keyword(section, keyword)
262 CALL keyword_release(keyword)
263
264 CALL keyword_create(keyword, __location__, name="S_SQRT_ORDER", &
265 variants=s2a("SIGN_SQRT_ORDER"), &
266 description="Order of the iteration method for the calculation of the sqrt of S.", &
267 usage="S_SQRT_ORDER 3", default_i_val=3)
268 CALL section_add_keyword(section, keyword)
269 CALL keyword_release(keyword)
270
271 CALL keyword_create(keyword, __location__, name="SIGN_METHOD", &
272 description="Method used for the computation of the sign matrix.", &
273 usage="SIGN_METHOD NEWTONSCHULZ", &
274 default_i_val=ls_scf_sign_ns, &
275 citations=(/vandevondele2012, niklasson2003/), &
276 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
277 enum_desc=s2a("Newton-Schulz iteration.", &
278 "p-th order root iteration"), &
279 enum_i_vals=(/ls_scf_sign_ns, ls_scf_sign_proot/))
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, name="SIGN_ORDER", &
284 description="Order of the method used for the computation of the sign matrix.", &
285 usage="SIGN_ORDER 2", &
286 default_i_val=2)
287 CALL section_add_keyword(section, keyword)
288 CALL keyword_release(keyword)
289
290 CALL keyword_create(keyword, __location__, name="DYNAMIC_THRESHOLD", &
291 description="Should the threshold for the purification be chosen dynamically", &
292 usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.false., lone_keyword_l_val=.true.)
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create(keyword, __location__, name="NON_MONOTONIC", &
297 description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
298 usage="NON_MONOTONIC .TRUE.", default_l_val=.true., lone_keyword_l_val=.true.)
299 CALL section_add_keyword(section, keyword)
300 CALL keyword_release(keyword)
301
302 CALL keyword_create( &
303 keyword, __location__, name="MATRIX_CLUSTER_TYPE", &
304 description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
305 "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
306 "Furthermore, since screening is on matrix blocks, "// &
307 "slightly more accurate results can be expected with molecular.", &
308 usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
309 default_i_val=ls_cluster_atomic, &
310 enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
311 enum_desc=s2a("Using atomic blocks", &
312 "Using molecular blocks."), &
313 enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
314 CALL section_add_keyword(section, keyword)
315 CALL keyword_release(keyword)
316
317 CALL keyword_create(keyword, __location__, name="S_INVERSION", &
318 description="Method used to compute the inverse of S.", &
319 usage="S_INVERSION MOLECULAR", &
320 default_i_val=ls_s_inversion_sign_sqrt, &
321 enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
322 enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
323 "Using the Hotellign iteration."), &
324 enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
325 CALL section_add_keyword(section, keyword)
326 CALL keyword_release(keyword)
327
328 CALL keyword_create(keyword, __location__, name="REPORT_ALL_SPARSITIES", &
329 description="Run the sparsity report at the end of the SCF", &
330 usage="REPORT_ALL_SPARSITIES", default_l_val=.false., lone_keyword_l_val=.true.)
331 CALL section_add_keyword(section, keyword)
332 CALL keyword_release(keyword)
333
334 CALL keyword_create(keyword, __location__, name="CHECK_S_INV", &
335 description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
336 usage="CHECK_S_INV", default_l_val=.false., lone_keyword_l_val=.true.)
337 CALL section_add_keyword(section, keyword)
338 CALL keyword_release(keyword)
339
340 CALL keyword_create(keyword, __location__, name="OT_INITIAL_GUESS", &
341 description="Initial guess of density matrix used for OT Diagonalization", &
342 usage="OT_INITIAL_GUESS ATOMIC", &
343 default_i_val=ec_ot_atomic, &
344 enum_c_vals=s2a("ATOMIC", "GROUND_STATE"), &
345 enum_desc=s2a("Generate an atomic density using the atomic code", &
346 "Using the ground-state density."), &
347 enum_i_vals=(/ec_ot_atomic, ec_ot_gs/))
348 CALL section_add_keyword(section, keyword)
349 CALL keyword_release(keyword)
350
351 CALL keyword_create( &
352 keyword, __location__, &
353 name="ADMM", &
354 description="Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. "// &
355 "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
356 "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
357 "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. ", &
358 usage="ADMM", &
359 default_l_val=.false., &
360 lone_keyword_l_val=.true.)
361 CALL section_add_keyword(section, keyword)
362 CALL keyword_release(keyword)
363
364 CALL keyword_create(keyword, __location__, name="EXTERNAL_RESPONSE_FILENAME", &
365 description="Name of the file that contains response information.", &
366 usage="EXTERNAL_RESPONSE_FILENAME <FILENAME>", &
367 default_c_val="TREXIO")
368 CALL section_add_keyword(section, keyword)
369 CALL keyword_release(keyword)
370
371 CALL keyword_create(keyword, __location__, name="EXTERNAL_RESULT_FILENAME", &
372 description="Name of the file that contains results from external response calculation.", &
373 usage="EXTERNAL_RESULT_FILENAME <FILENAME>", &
374 default_c_val="CP2K_EXRESP.result")
375 CALL section_add_keyword(section, keyword)
376 CALL keyword_release(keyword)
377
378 CALL keyword_create( &
379 keyword, __location__, &
380 name="ERROR_ESTIMATION", &
381 description="Perform an error estimation for the response forces/stress. "// &
382 "Requires error estimates for the RHS of the response equation from input. ", &
383 usage="ERROR_ESTIMATION", &
384 default_l_val=.false., &
385 lone_keyword_l_val=.true.)
386 CALL section_add_keyword(section, keyword)
387 CALL keyword_release(keyword)
388
389 END SUBROUTINE create_ec_section
390
391! **************************************************************************************************
392!> \brief creates the linear scaling solver section
393!> \param section ...
394!> \author Joost VandeVondele [2010-10], JGH [2019-12]
395! **************************************************************************************************
396 SUBROUTINE create_ec_solver_section(section)
397 TYPE(section_type), POINTER :: section
398
399 TYPE(keyword_type), POINTER :: keyword
400
401 cpassert(.NOT. ASSOCIATED(section))
402 CALL section_create(section, __location__, name="RESPONSE_SOLVER", &
403 description="Specifies the parameters of the linear scaling solver routines", &
404 n_keywords=24, n_subsections=3, repeats=.false., &
405 citations=(/vandevondele2012/))
406
407 NULLIFY (keyword)
408
409 CALL keyword_create(keyword, __location__, name="EPS", &
410 description="Target accuracy for the convergence of the conjugate gradient.", &
411 usage="EPS 1.e-10", default_r_val=1.e-12_dp)
412 CALL section_add_keyword(section, keyword)
413 CALL keyword_release(keyword)
414
415 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
416 description="Threshold used for filtering matrix operations.", &
417 usage="EPS_FILTER 1.0E-10", default_r_val=1.0e-10_dp)
418 CALL section_add_keyword(section, keyword)
419 CALL keyword_release(keyword)
420
421 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
422 description="Threshold used for lanczos estimates.", &
423 usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0e-3_dp)
424 CALL section_add_keyword(section, keyword)
425 CALL keyword_release(keyword)
426
427 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
428 description="Maximum number of conjugate gradient iteration "// &
429 "to be performed for one optimization.", &
430 usage="MAX_ITER 200", default_i_val=50)
431 CALL section_add_keyword(section, keyword)
432 CALL keyword_release(keyword)
433
434 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
435 description="Maximum number of lanczos iterations.", &
436 usage="MAX_ITER_LANCZOS 128", default_i_val=128)
437 CALL section_add_keyword(section, keyword)
438 CALL keyword_release(keyword)
439
440 CALL keyword_create(keyword, __location__, name="METHOD", &
441 description="Algorithm used to solve response equation. "// &
442 "Both solver are conjugate gradient based, but use either a vector (MO-coefficient) "// &
443 "or density matrix formalism in the orthonormal AO-basis to obtain response density", &
444 usage="METHOD SOLVER", &
445 default_i_val=ec_ls_solver, &
446 enum_c_vals=s2a("MO_SOLVER", "AO_ORTHO"), &
447 enum_desc=s2a("Solver based on MO (vector) formalism", &
448 "Solver based on density matrix formalism"), &
449 enum_i_vals=(/ec_mo_solver, ec_ls_solver/))
450 CALL section_add_keyword(section, keyword)
451 CALL keyword_release(keyword)
452
453 CALL keyword_create( &
454 keyword, __location__, name="PRECONDITIONER", &
455 description="Type of preconditioner to be used with MO conjugate gradient solver. "// &
456 "They differ in effectiveness, cost of construction, cost of application. "// &
457 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing. "// &
458 "Only multi-level conjugate gradient preconditioner (MULTI_LEVEL) available for AO response solver (AO_ORTHO). ", &
459 usage="PRECONDITIONER FULL_ALL", &
460 default_i_val=precond_mlp, &
461 enum_c_vals=s2a("FULL_ALL", "FULL_SINGLE_INVERSE", "FULL_SINGLE", "FULL_KINETIC", "FULL_S_INVERSE", &
462 "MULTI_LEVEL", "NONE"), &
463 enum_desc=s2a("Most effective state selective preconditioner based on diagonalization, "// &
464 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
465 "This preconditioner is recommended for almost all systems, except very large systems where "// &
466 "make_preconditioner would dominate the total computational cost.", &
467 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
468 "but cheaper to construct, "// &
469 "might be somewhat less robust. Recommended for large systems.", &
470 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
471 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
472 "use for very large systems.", &
473 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
474 "Based on same CG as AO-solver itself, but uses cheaper linear transformation", &
475 "skip preconditioning"), &
476 enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, &
477 ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none/))
478 CALL section_add_keyword(section, keyword)
479 CALL keyword_release(keyword)
480
481 CALL keyword_create(keyword, __location__, name="S_PRECONDITIONER", &
482 description="Preconditions S with some appropriate form.", &
483 usage="S_PRECONDITIONER MOLECULAR", &
484 default_i_val=ls_s_preconditioner_atomic, &
485 enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
486 enum_desc=s2a("No preconditioner", &
487 "Using atomic blocks", &
488 "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
489 enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
490 CALL section_add_keyword(section, keyword)
491 CALL keyword_release(keyword)
492
493 CALL keyword_create(keyword, __location__, name="S_SQRT_METHOD", &
494 description="Method for the caclulation of the sqrt of S.", &
495 usage="S_SQRT_METHOD NEWTONSCHULZ", &
496 default_i_val=ls_s_sqrt_ns, &
497 enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
498 enum_desc=s2a("Using a Newton-Schulz-like iteration", &
499 "Using the p-th root method."), &
500 enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
501 CALL section_add_keyword(section, keyword)
502 CALL keyword_release(keyword)
503
504 CALL keyword_create(keyword, __location__, name="S_SQRT_ORDER", &
505 variants=s2a("SIGN_SQRT_ORDER"), &
506 description="Order of the iteration method for the calculation of the sqrt of S.", &
507 usage="S_SQRT_ORDER 3", default_i_val=3)
508 CALL section_add_keyword(section, keyword)
509 CALL keyword_release(keyword)
510
511 CALL keyword_create( &
512 keyword, __location__, name="MATRIX_CLUSTER_TYPE", &
513 description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
514 "and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
515 "Furthermore, since screening is on matrix blocks, "// &
516 "slightly more accurate results can be expected with molecular.", &
517 usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
518 default_i_val=ls_cluster_atomic, &
519 enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
520 enum_desc=s2a("Using atomic blocks", &
521 "Using molecular blocks."), &
522 enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
523 CALL section_add_keyword(section, keyword)
524 CALL keyword_release(keyword)
525
526 CALL keyword_create(keyword, __location__, name="S_INVERSION", &
527 description="Method used to compute the inverse of S.", &
528 usage="S_INVERSION MOLECULAR", &
529 default_i_val=ls_s_inversion_sign_sqrt, &
530 enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
531 enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
532 "Using the Hotellign iteration."), &
533 enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
534 CALL section_add_keyword(section, keyword)
535 CALL keyword_release(keyword)
536
537 CALL keyword_create(keyword, __location__, name="RESTART", &
538 description="Restart the response calculation if the restart file exists", &
539 usage="RESTART", &
540 default_l_val=.false., lone_keyword_l_val=.true.)
541 CALL section_add_keyword(section, keyword)
542 CALL keyword_release(keyword)
543
544 CALL keyword_create(keyword, __location__, name="RESTART_EVERY", &
545 description="Restart the conjugate gradient after the specified number of iterations.", &
546 usage="RESTART_EVERY 50", default_i_val=50)
547 CALL section_add_keyword(section, keyword)
548 CALL keyword_release(keyword)
549
550 END SUBROUTINE create_ec_solver_section
551
552! **************************************************************************************************
553!> \brief Create the print dft section
554!> \param section the section to create
555!> \author fbelle - from create_print_dft_section
556! **************************************************************************************************
557 SUBROUTINE create_ec_print_section(section)
558 TYPE(section_type), POINTER :: section
559
560 TYPE(keyword_type), POINTER :: keyword
561 TYPE(section_type), POINTER :: print_key
562
563 cpassert(.NOT. ASSOCIATED(section))
564 CALL section_create(section, __location__, name="PRINT", &
565 description="Section of possible print options in EC code.", &
566 n_keywords=0, n_subsections=1, repeats=.false.)
567
568 NULLIFY (print_key, keyword)
569
570 ! Output of BQB volumetric files
571 CALL cp_print_key_section_create(print_key, __location__, name="E_DENSITY_BQB", &
572 description="Controls the output of the electron density to the losslessly"// &
573 " compressed BQB file format, see [Brehm2018]"// &
574 " (via LibBQB see <https://brehm-research.de/bqb>)."// &
575 " Currently does not work with changing cell vector (NpT ensemble).", &
576 print_level=debug_print_level + 1, filename="", &
577 citations=(/brehm2018/))
578
579 CALL keyword_create(keyword, __location__, name="SKIP_FIRST", &
580 description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
581 usage="SKIP_FIRST T", default_l_val=.false., lone_keyword_l_val=.true.)
582 CALL section_add_keyword(print_key, keyword)
583 CALL keyword_release(keyword)
584
585 CALL keyword_create(keyword, __location__, name="STORE_STEP_NUMBER", &
586 description="Stores the step number and simulation time in the comment line of each BQB"// &
587 " frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
588 usage="STORE_STEP_NUMBER F", default_l_val=.true., lone_keyword_l_val=.true.)
589 CALL section_add_keyword(print_key, keyword)
590 CALL keyword_release(keyword)
591
592 CALL keyword_create(keyword, __location__, name="CHECK", &
593 description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
594 " whether the volumetric data exactly matches, and aborts the run if not so.", &
595 usage="CHECK T", default_l_val=.false., lone_keyword_l_val=.true.)
596 CALL section_add_keyword(print_key, keyword)
597 CALL keyword_release(keyword)
598
599 CALL keyword_create(keyword, __location__, name="OVERWRITE", &
600 description="Specify this keyword to overwrite the output BQB file if"// &
601 " it already exists. By default, the data is appended to an existing file.", &
602 usage="OVERWRITE T", default_l_val=.false., lone_keyword_l_val=.true.)
603 CALL section_add_keyword(print_key, keyword)
604 CALL keyword_release(keyword)
605
606 CALL keyword_create(keyword, __location__, name="HISTORY", &
607 description="Controls how many previous steps are taken into account for extrapolation in"// &
608 " compression. Use a value of 1 to compress the frames independently.", &
609 usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
610 CALL section_add_keyword(print_key, keyword)
611 CALL keyword_release(keyword)
612
613 CALL keyword_create(keyword, __location__, name="PARAMETER_KEY", &
614 description="Allows to supply previously optimized compression parameters via a"// &
615 " parameter key (alphanumeric character sequence starting with 'at')."// &
616 " Just leave away the 'at' sign here, because CP2k will otherwise"// &
617 " assume it is a variable name in the input", &
618 usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
619 CALL section_add_keyword(print_key, keyword)
620 CALL keyword_release(keyword)
621
622 CALL keyword_create(keyword, __location__, name="OPTIMIZE", &
623 description="Controls the time spent to optimize the parameters for compression efficiency.", &
624 usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.false., n_var=1, &
625 default_i_val=bqb_opt_quick, &
626 enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
627 enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
628 "Standard optimization", "Precise optimization", "Exhaustive optimization"), &
629 enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
630 CALL section_add_keyword(print_key, keyword)
631 CALL keyword_release(keyword)
632
633 CALL section_add_subsection(section, print_key)
634 CALL section_release(print_key)
635
636 ! Voronoi Integration via LibVori
637 NULLIFY (print_key)
638 CALL create_print_voronoi_section(print_key)
639 CALL section_add_subsection(section, print_key)
640 CALL section_release(print_key)
641
642 !Printing of Moments
643 CALL create_dipoles_section(print_key, "MOMENTS", high_print_level)
644 CALL keyword_create( &
645 keyword, __location__, &
646 name="MAX_MOMENT", &
647 description="Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.", &
648 usage="MAX_MOMENT {integer}", &
649 repeats=.false., &
650 n_var=1, &
651 type_of_var=integer_t, &
652 default_i_val=1)
653 CALL section_add_keyword(print_key, keyword)
654 CALL keyword_release(keyword)
655 CALL keyword_create(keyword, __location__, &
656 name="MAGNETIC", &
657 description="Calculate also magnetic moments, only implemented without periodic boundaries", &
658 usage="MAGNETIC yes", &
659 repeats=.false., &
660 n_var=1, &
661 default_l_val=.false., &
662 lone_keyword_l_val=.true.)
663 CALL section_add_keyword(print_key, keyword)
664 CALL keyword_release(keyword)
665 CALL section_add_subsection(section, print_key)
666 CALL section_release(print_key)
667
668 END SUBROUTINE create_ec_print_section
669
670END 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
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:1165
input_constants::bqb_opt_quick
integer, parameter, public bqb_opt_quick
Definition input_constants.F:649
input_constants::ec_functional_dc
integer, parameter, public ec_functional_dc
Definition input_constants.F:1165
input_constants::ls_s_preconditioner_molecular
integer, parameter, public ls_s_preconditioner_molecular
Definition input_constants.F:959
input_constants::precond_mlp
integer, parameter, public precond_mlp
Definition input_constants.F:514
input_constants::ls_s_inversion_hotelling
integer, parameter, public ls_s_inversion_hotelling
Definition input_constants.F:966
input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:963
input_constants::ec_ot_atomic
integer, parameter, public ec_ot_atomic
Definition input_constants.F:1178
input_constants::ls_s_preconditioner_atomic
integer, parameter, public ls_s_preconditioner_atomic
Definition input_constants.F:959
input_constants::ec_mo_solver
integer, parameter, public ec_mo_solver
Definition input_constants.F:1182
input_constants::bqb_opt_normal
integer, parameter, public bqb_opt_normal
Definition input_constants.F:649
input_constants::ot_precond_full_kinetic
integer, parameter, public ot_precond_full_kinetic
Definition input_constants.F:514
input_constants::bqb_opt_off
integer, parameter, public bqb_opt_off
Definition input_constants.F:649
input_constants::ec_ot_diag
integer, parameter, public ec_ot_diag
Definition input_constants.F:1170
input_constants::ec_ot_gs
integer, parameter, public ec_ot_gs
Definition input_constants.F:1178
input_constants::bqb_opt_exhaustive
integer, parameter, public bqb_opt_exhaustive
Definition input_constants.F:649
input_constants::ls_s_sqrt_proot
integer, parameter, public ls_s_sqrt_proot
Definition input_constants.F:970
input_constants::ot_precond_full_single
integer, parameter, public ot_precond_full_single
Definition input_constants.F:514
input_constants::ls_s_sqrt_ns
integer, parameter, public ls_s_sqrt_ns
Definition input_constants.F:970
input_constants::ls_s_preconditioner_none
integer, parameter, public ls_s_preconditioner_none
Definition input_constants.F:959
input_constants::ls_scf_sign_proot
integer, parameter, public ls_scf_sign_proot
Definition input_constants.F:976
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:514
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:514
input_constants::ec_matrix_tc2
integer, parameter, public ec_matrix_tc2
Definition input_constants.F:1170
input_constants::ec_diagonalization
integer, parameter, public ec_diagonalization
Definition input_constants.F:1170
input_constants::ec_matrix_trs4
integer, parameter, public ec_matrix_trs4
Definition input_constants.F:1170
input_constants::ec_functional_ext
integer, parameter, public ec_functional_ext
Definition input_constants.F:1165
input_constants::ls_scf_sign_ns
integer, parameter, public ls_scf_sign_ns
Definition input_constants.F:976
input_constants::ec_matrix_sign
integer, parameter, public ec_matrix_sign
Definition input_constants.F:1170
input_constants::ls_s_inversion_sign_sqrt
integer, parameter, public ls_s_inversion_sign_sqrt
Definition input_constants.F:966
input_constants::bqb_opt_patient
integer, parameter, public bqb_opt_patient
Definition input_constants.F:649
input_constants::ot_precond_s_inverse
integer, parameter, public ot_precond_s_inverse
Definition input_constants.F:514
input_constants::kg_cholesky
integer, parameter, public kg_cholesky
Definition input_constants.F:1157
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:514
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:963
input_constants::ec_ls_solver
integer, parameter, public ec_ls_solver
Definition input_constants.F:1182
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: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:2967
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:1285
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::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