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input_cp2k_hfx.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 builds the hartree fock exchange section of the input
10!> \par History
11!> 09.2007 created
12!> \author Manuel Guidon
13! **************************************************************************************************
14MODULE input_cp2k_hfx
15 USE bibliography, ONLY: guidon2008,&
16 guidon2009
17 USE cp_output_handling, ONLY: add_last_numeric,&
18 cp_print_key_section_create,&
19 high_print_level,&
20 medium_print_level
21 USE input_constants, ONLY: &
22 do_potential_coulomb, do_potential_gaussian, do_potential_id, do_potential_long, &
23 do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, do_potential_short, &
24 do_potential_truncated, ehrenfest, gaussian, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_diag, &
25 hfx_ri_do_2c_iter
26 USE input_keyword_types, ONLY: keyword_create,&
27 keyword_release,&
28 keyword_type
29 USE input_section_types, ONLY: section_add_keyword,&
30 section_add_subsection,&
31 section_create,&
32 section_release,&
33 section_type
34 USE input_val_types, ONLY: real_t
35 USE kinds, ONLY: dp
36 USE string_utilities, ONLY: s2a
37#include "./base/base_uses.f90"
38
39 IMPLICIT NONE
40 PRIVATE
41
42 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
43 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_hfx'
44 INTEGER, PARAMETER, PUBLIC :: ri_mo = 1, ri_pmat = 2
45
46 PUBLIC :: create_hfx_section
47
48CONTAINS
49
50! **************************************************************************************************
51!> \brief creates the input section for the hf part
52!> \param section the section to create
53!> \author Manuel Guidon
54! **************************************************************************************************
55 SUBROUTINE create_hfx_section(section)
56 TYPE(section_type), POINTER :: section
57
58 TYPE(keyword_type), POINTER :: keyword
59 TYPE(section_type), POINTER :: print_key, subsection
60
61 cpassert(.NOT. ASSOCIATED(section))
62 CALL section_create(section, __location__, name="HF", &
63 description="Sets up the Hartree-Fock parameters if requested ", &
64 n_keywords=5, n_subsections=2, repeats=.true., &
65 citations=(/guidon2008, guidon2009/))
66
67 NULLIFY (keyword, print_key, subsection)
68
69 CALL keyword_create(keyword, __location__, name="FRACTION", &
70 description="The fraction of Hartree-Fock to add to the total energy. "// &
71 "1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. "// &
72 "NOTE: In a mixed potential calculation this should be set to 1.0, otherwise "// &
73 "all parts are multiplied with this factor. ", &
74 usage="FRACTION 1.0", default_r_val=1.0_dp)
75 CALL section_add_keyword(section, keyword)
76 CALL keyword_release(keyword)
77
78 CALL keyword_create(keyword, __location__, name="TREAT_LSD_IN_CORE", &
79 description="Determines how spin densities are taken into account. "// &
80 "If true, the beta spin density is included via a second in core call. "// &
81 "If false, alpha and beta spins are done in one shot ", &
82 usage="TREAT_LSD_IN_CORE TRUE", default_l_val=.false.)
83 CALL section_add_keyword(section, keyword)
84 CALL keyword_release(keyword)
85
86 CALL keyword_create(keyword, __location__, name="PW_HFX", &
87 description="Compute the Hartree-Fock energy also in the plane wave basis. "// &
88 "The value is ignored, and intended for debugging only.", &
89 usage="PW_HFX FALSE", default_l_val=.false., lone_keyword_l_val=.true.)
90 CALL section_add_keyword(section, keyword)
91 CALL keyword_release(keyword)
92
93 CALL keyword_create(keyword, __location__, name="PW_HFX_BLOCKSIZE", &
94 description="Improve the performance of pw_hfx at the cost of some additional memory "// &
95 "by storing the realspace representation of PW_HFX_BLOCKSIZE states.", &
96 usage="PW_HFX_BLOCKSIZE 20", default_i_val=20)
97 CALL section_add_keyword(section, keyword)
98 CALL keyword_release(keyword)
99
100 NULLIFY (print_key)
101 CALL cp_print_key_section_create(print_key, __location__, "HF_INFO", &
102 description="Controls the printing basic info about hf method", &
103 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
104 CALL section_add_subsection(section, print_key)
105 CALL section_release(print_key)
106
107 CALL create_hf_pbc_section(subsection)
108 CALL section_add_subsection(section, subsection)
109 CALL section_release(subsection)
110
111 CALL create_hf_screening_section(subsection)
112 CALL section_add_subsection(section, subsection)
113 CALL section_release(subsection)
114
115 CALL create_hf_potential_section(subsection)
116 CALL section_add_subsection(section, subsection)
117 CALL section_release(subsection)
118
119 CALL create_hf_load_balance_section(subsection)
120 CALL section_add_subsection(section, subsection)
121 CALL section_release(subsection)
122
123 CALL create_hf_memory_section(subsection)
124 CALL section_add_subsection(section, subsection)
125 CALL section_release(subsection)
126
127 CALL create_hf_ri_section(subsection)
128 CALL section_add_subsection(section, subsection)
129 CALL section_release(subsection)
130
131 END SUBROUTINE create_hfx_section
132
133! **************************************************************************************************
134!> \brief !****f* input_cp2k_dft/create_hf_load_balance_section [1.0] *
135!>
136!> creates the input section for the hf potential part
137!> \param section the section to create
138!> \author Manuel Guidon
139! **************************************************************************************************
140 SUBROUTINE create_hf_load_balance_section(section)
141 TYPE(section_type), POINTER :: section
142
143 TYPE(keyword_type), POINTER :: keyword
144 TYPE(section_type), POINTER :: print_key
145
146 cpassert(.NOT. ASSOCIATED(section))
147 CALL section_create(section, __location__, name="LOAD_BALANCE", &
148 description="Parameters influencing the load balancing of the HF", &
149 n_keywords=1, n_subsections=0, repeats=.false., &
150 citations=(/guidon2008/))
151
152 NULLIFY (keyword)
153 CALL keyword_create( &
154 keyword, __location__, &
155 name="NBINS", &
156 description="Number of bins per process used to group atom quartets.", &
157 usage="NBINS 32", &
158 default_i_val=64)
159 CALL section_add_keyword(section, keyword)
160 CALL keyword_release(keyword)
161
162 CALL keyword_create( &
163 keyword, __location__, &
164 name="BLOCK_SIZE", &
165 description="Determines the blocking used for the atomic quartet loops. "// &
166 "A proper choice can speedup the calculation. The default (-1) is automatic.", &
167 usage="BLOCK_SIZE 4", &
168 default_i_val=-1)
169 CALL section_add_keyword(section, keyword)
170 CALL keyword_release(keyword)
171
172 NULLIFY (keyword)
173 CALL keyword_create( &
174 keyword, __location__, &
175 name="RANDOMIZE", &
176 description="This flag controls the randomization of the bin assignment to processes. "// &
177 "For highly ordered input structures with a bad load balance, setting "// &
178 "this flag to TRUE might improve.", &
179 usage="RANDOMIZE TRUE", &
180 default_l_val=.false.)
181 CALL section_add_keyword(section, keyword)
182 CALL keyword_release(keyword)
183
184 NULLIFY (print_key)
185 CALL cp_print_key_section_create(print_key, __location__, "PRINT", &
186 description="Controls the printing of info about load balance", &
187 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
188 CALL section_add_subsection(section, print_key)
189
190 CALL keyword_release(keyword)
191 CALL keyword_create(keyword, __location__, &
192 name="LOAD_BALANCE_INFO", &
193 description="Activates the printing of load balance information ", &
194 default_l_val=.false., &
195 lone_keyword_l_val=.true.)
196 CALL section_add_keyword(print_key, keyword)
197 CALL keyword_release(keyword)
198 CALL section_release(print_key)
199
200 END SUBROUTINE create_hf_load_balance_section
201
202! **************************************************************************************************
203!> \brief !****f* input_cp2k_dft/create_hf_potential_section [1.0] *
204!>
205!> creates the input section for the hf potential part
206!> \param section the section to create
207!> \author Manuel Guidon
208! **************************************************************************************************
209 SUBROUTINE create_hf_potential_section(section)
210 TYPE(section_type), POINTER :: section
211
212 TYPE(keyword_type), POINTER :: keyword
213
214 cpassert(.NOT. ASSOCIATED(section))
215 CALL section_create(section, __location__, name="INTERACTION_POTENTIAL", &
216 description="Sets up interaction potential if requested ", &
217 n_keywords=1, n_subsections=0, repeats=.false., &
218 citations=(/guidon2008, guidon2009/))
219
220 NULLIFY (keyword)
221 CALL keyword_create( &
222 keyword, __location__, &
223 name="POTENTIAL_TYPE", &
224 description="Which interaction potential should be used "// &
225 "(Coulomb, longrange or shortrange).", &
226 usage="POTENTIAL_TYPE SHORTRANGE", &
227 enum_c_vals=s2a("COULOMB", "SHORTRANGE", "LONGRANGE", "MIX_CL", "GAUSSIAN", &
228 "MIX_LG", "IDENTITY", "TRUNCATED", "MIX_CL_TRUNC"), &
229 enum_i_vals=(/do_potential_coulomb, do_potential_short, do_potential_long, &
230 do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, &
231 do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc/), &
232 enum_desc=s2a("Coulomb potential: 1/r", &
233 "Shortrange potential: erfc(omega*r)/r", &
234 "Longrange potential: erf(omega*r)/r", &
235 "Mix coulomb and longrange potential: 1/r + erf(omega*r)/r", &
236 "Damped Gaussian potential: exp(-omega^2*r^2)", &
237 "Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)", &
238 "Overlap", &
239 "Truncated coulomb potential: if (r &lt; R_c) 1/r else 0", &
240 "Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c"), &
241 default_i_val=do_potential_coulomb)
242 CALL section_add_keyword(section, keyword)
243 CALL keyword_release(keyword)
244
245 NULLIFY (keyword)
246 CALL keyword_create( &
247 keyword, __location__, &
248 name="OMEGA", &
249 description="Parameter for short/longrange interaction", &
250 usage="OMEGA 0.5", &
251 default_r_val=0.0_dp)
252 CALL section_add_keyword(section, keyword)
253 CALL keyword_release(keyword)
254
255 CALL keyword_create(keyword, __location__, name="SCALE_COULOMB", &
256 description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
257 "Only valid when doing a mixed potential calculation", &
258 usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
259 CALL section_add_keyword(section, keyword)
260 CALL keyword_release(keyword)
261
262 CALL keyword_create(keyword, __location__, name="SCALE_LONGRANGE", &
263 description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
264 "Only valid when doing a mixed potential calculation", &
265 usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
266 CALL section_add_keyword(section, keyword)
267 CALL keyword_release(keyword)
268
269 CALL keyword_create(keyword, __location__, name="SCALE_GAUSSIAN", &
270 description="Scales Hartree-Fock contribution arising from a gaussian potential. "// &
271 "Only valid when doing a mixed potential calculation", &
272 usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
273 CALL section_add_keyword(section, keyword)
274 CALL keyword_release(keyword)
275
276 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
277 description="Determines cutoff radius (in Angstroms) for the truncated 1/r potential. "// &
278 "Only valid when doing truncated calculation", &
279 usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, & ! default_r_val=10.0_dp,&
280 unit_str="angstrom")
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create( &
285 keyword, __location__, &
286 name="T_C_G_DATA", &
287 description="Location of the file t_c_g.dat that contains the data for the "// &
288 "evaluation of the truncated gamma function ", &
289 usage="T_C_G_DATA /data/t_c_g.dat", &
290 default_c_val="t_c_g.dat")
291 CALL section_add_keyword(section, keyword)
292 CALL keyword_release(keyword)
293
294 END SUBROUTINE create_hf_potential_section
295
296!****f* input_cp2k_dft/create_hf_screening_section [1.0] *
297
298! **************************************************************************************************
299!> \brief creates the input section for the hf screening part
300!> \param section the section to create
301!> \author Manuel Guidon
302! **************************************************************************************************
303 SUBROUTINE create_hf_screening_section(section)
304 TYPE(section_type), POINTER :: section
305
306 TYPE(keyword_type), POINTER :: keyword
307
308 cpassert(.NOT. ASSOCIATED(section))
309 CALL section_create(section, __location__, name="SCREENING", &
310 description="Sets up screening parameters if requested ", &
311 n_keywords=1, n_subsections=0, repeats=.false., &
312 citations=(/guidon2008, guidon2009/))
313
314 NULLIFY (keyword)
315 CALL keyword_create( &
316 keyword, __location__, &
317 name="EPS_SCHWARZ", &
318 description="Screens the near field part of the electronic repulsion "// &
319 "integrals using the Schwarz inequality for the given "// &
320 "threshold.", &
321 usage="EPS_SCHWARZ 1.0E-6", &
322 default_r_val=1.0e-10_dp)
323 CALL section_add_keyword(section, keyword)
324 CALL keyword_release(keyword)
325
326 NULLIFY (keyword)
327 CALL keyword_create( &
328 keyword, __location__, &
329 name="EPS_SCHWARZ_FORCES", &
330 description="Screens the near field part of the electronic repulsion "// &
331 "integrals using the Schwarz inequality for the given "// &
332 "threshold. This will be approximately the accuracy of the forces, "// &
333 "and should normally be similar to EPS_SCF. Default value is 100*EPS_SCHWARZ.", &
334 usage="EPS_SCHWARZ_FORCES 1.0E-5", &
335 default_r_val=1.0e-6_dp)
336 CALL section_add_keyword(section, keyword)
337 CALL keyword_release(keyword)
338
339 NULLIFY (keyword)
340 CALL keyword_create( &
341 keyword, __location__, &
342 name="SCREEN_P_FORCES", &
343 description="Screens the electronic repulsion integrals for the forces "// &
344 "using the density matrix. Will be disabled for the "// &
345 "response part of forces in MP2/RPA/TDDFT. "// &
346 "This results in a significant speedup for large systems, "// &
347 "but might require a somewhat tigher EPS_SCHWARZ_FORCES.", &
348 usage="SCREEN_P_FORCES TRUE", &
349 default_l_val=.true.)
350 CALL section_add_keyword(section, keyword)
351 CALL keyword_release(keyword)
352
353 NULLIFY (keyword)
354 CALL keyword_create(keyword, __location__, name="SCREEN_ON_INITIAL_P", &
355 description="Screen on an initial density matrix. For the first MD step"// &
356 " this matrix must be provided by a Restart File.", &
357 usage="SCREEN_ON_INITIAL_P TRUE", default_l_val=.false.)
358 CALL section_add_keyword(section, keyword)
359 CALL keyword_release(keyword)
360
361 NULLIFY (keyword)
362 CALL keyword_create(keyword, __location__, name="P_SCREEN_CORRECTION_FACTOR", &
363 description="Recalculates integrals on the fly if the actual density matrix is"// &
364 " larger by a given factor than the initial one. If the factor is set"// &
365 " to 0.0_dp, this feature is disabled.", &
366 usage="P_SCREEN_CORRECTION_FACTOR 0.0_dp", default_r_val=0.0_dp)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 END SUBROUTINE create_hf_screening_section
371
372! **************************************************************************************************
373!> \brief creates the input section for the hf-pbc part
374!> \param section the section to create
375!> \author Manuel Guidon
376! **************************************************************************************************
377 SUBROUTINE create_hf_pbc_section(section)
378 TYPE(section_type), POINTER :: section
379
380 TYPE(keyword_type), POINTER :: keyword
381
382 cpassert(.NOT. ASSOCIATED(section))
383 CALL section_create(section, __location__, name="PERIODIC", &
384 description="Sets up periodic boundary condition parameters if requested ", &
385 n_keywords=1, n_subsections=0, repeats=.false., &
386 citations=(/guidon2008, guidon2009/))
387 NULLIFY (keyword)
388 CALL keyword_create( &
389 keyword, __location__, &
390 name="NUMBER_OF_SHELLS", &
391 description="Number of shells taken into account for periodicity. "// &
392 "By default, cp2k tries to automatically evaluate this number. "// &
393 "This algorithm might be to conservative, resulting in some overhead. "// &
394 "You can try to adjust this number in order to make a calculation cheaper. ", &
395 usage="NUMBER_OF_SHELLS 2", &
396 default_i_val=-1)
397 CALL section_add_keyword(section, keyword)
398 CALL keyword_release(keyword)
399
400 END SUBROUTINE create_hf_pbc_section
401
402! **************************************************************************************************
403!> \brief creates the input section for the hf-memory part
404!> \param section the section to create
405!> \author Manuel Guidon
406! **************************************************************************************************
407 SUBROUTINE create_hf_memory_section(section)
408 TYPE(section_type), POINTER :: section
409
410 TYPE(keyword_type), POINTER :: keyword
411
412 cpassert(.NOT. ASSOCIATED(section))
413 CALL section_create(section, __location__, name="MEMORY", &
414 description="Sets up memory parameters for the storage of the ERI's if requested ", &
415 n_keywords=1, n_subsections=0, repeats=.false., &
416 citations=(/guidon2008/))
417 NULLIFY (keyword)
418 CALL keyword_create( &
419 keyword, __location__, &
420 name="EPS_STORAGE_SCALING", &
421 variants=(/"EPS_STORAGE"/), &
422 description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// &
423 "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", &
424 usage="EPS_STORAGE 1.0E-2", &
425 default_r_val=1.0e0_dp)
426 CALL section_add_keyword(section, keyword)
427 CALL keyword_release(keyword)
428
429 CALL keyword_create( &
430 keyword, __location__, &
431 name="MAX_MEMORY", &
432 description="Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. "// &
433 "All temporary buffers and helper arrays are subtracted from this number. "// &
434 "What remains will be used for storage of integrals. NOTE: This number "// &
435 "is assumed to represent the memory available to one MPI process. "// &
436 "When running a threaded version, cp2k automatically takes care of "// &
437 "distributing the memory among all the threads within a process.", &
438 usage="MAX_MEMORY 256", &
439 default_i_val=512)
440 CALL section_add_keyword(section, keyword)
441 CALL keyword_release(keyword)
442
443 CALL keyword_create( &
444 keyword, __location__, &
445 name="STORAGE_LOCATION", &
446 description="Loaction where ERI's are stored if MAX_DISK_SPACE /=0 "// &
447 "Expects a path to a directory. ", &
448 usage="STORAGE_LOCATION /data/scratch", &
449 default_c_val=".")
450 CALL section_add_keyword(section, keyword)
451 CALL keyword_release(keyword)
452
453 CALL keyword_create( &
454 keyword, __location__, &
455 name="MAX_DISK_SPACE", &
456 description="Defines the maximum amount of disk space [MiB] used to store precomputed "// &
457 "compressed four-center integrals. If 0, nothing is stored to disk", &
458 usage="MAX_DISK_SPACE 256", &
459 default_i_val=0)
460 CALL section_add_keyword(section, keyword)
461 CALL keyword_release(keyword)
462
463 CALL keyword_create(keyword, __location__, name="TREAT_FORCES_IN_CORE", &
464 description="Determines whether the derivative ERI's should be stored to RAM or not. "// &
465 "Only meaningful when performing Ehrenfest MD. "// &
466 "Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.", &
467 usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.false.)
468 CALL section_add_keyword(section, keyword)
469 CALL keyword_release(keyword)
470
471 END SUBROUTINE create_hf_memory_section
472
473! **************************************************************************************************
474!> \brief ...
475!> \param section ...
476! **************************************************************************************************
477 SUBROUTINE create_hf_ri_section(section)
478 TYPE(section_type), POINTER :: section
479
480 TYPE(keyword_type), POINTER :: keyword
481 TYPE(section_type), POINTER :: print_key, subsection
482
483 NULLIFY (keyword, print_key, subsection)
484
485 cpassert(.NOT. ASSOCIATED(section))
486 CALL section_create(section, __location__, name="RI", &
487 description="Parameters for RI methods in HFX, including RI-HFXk with "// &
488 "k-point sampling. All keywords relevant to RI-HFXk have an "// &
489 "alias starting with KP_")
490
491 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
492 description="controls the activation of RI", &
493 usage="&RI T", &
494 default_l_val=.false., &
495 lone_keyword_l_val=.true.)
496 CALL section_add_keyword(section, keyword)
497 CALL keyword_release(keyword)
498
499 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
500 description="Filter threshold for DBT tensor contraction.", &
501 variants=(/"KP_EPS_FILTER"/), &
502 default_r_val=1.0e-09_dp)
503 CALL section_add_keyword(section, keyword)
504 CALL keyword_release(keyword)
505
506 CALL keyword_create(keyword, __location__, name="EPS_FILTER_2C", &
507 description="Filter threshold for 2c integrals. Default should be kept.", &
508 default_r_val=1.0e-12_dp)
509 CALL section_add_keyword(section, keyword)
510 CALL keyword_release(keyword)
511
512 CALL keyword_create(keyword, __location__, &
513 name="EPS_STORAGE_SCALING", &
514 description="Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold "// &
515 "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
516 default_r_val=0.01_dp)
517 CALL section_add_keyword(section, keyword)
518 CALL keyword_release(keyword)
519
520 CALL keyword_create(keyword, __location__, name="EPS_FILTER_MO", &
521 description="Filter threshold for contraction of 3-center integrals with MOs. "// &
522 "Default should be kept.", &
523 default_r_val=1.0e-12_dp)
524 CALL section_add_keyword(section, keyword)
525 CALL keyword_release(keyword)
526
527 CALL keyword_create(keyword, __location__, name="OMEGA", &
528 description="The range parameter for the short range operator (in 1/a0). "// &
529 "Default is OMEGA from INTERACTION_POTENTIAL. ", &
530 variants=(/"KP_OMEGA"/), &
531 default_r_val=0.0_dp, &
532 repeats=.false.)
533 CALL section_add_keyword(section, keyword)
534 CALL keyword_release(keyword)
535
536 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
537 description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
538 "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
539 variants=(/"KP_CUTOFF_RADIUS"/), &
540 default_r_val=0.0_dp, &
541 repeats=.false., &
542 unit_str="angstrom")
543 CALL section_add_keyword(section, keyword)
544 CALL keyword_release(keyword)
545
546 CALL keyword_create(keyword, __location__, name="SCALE_COULOMB", &
547 description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
548 "Only valid when doing a mixed potential calculation. "// &
549 "Default is SCALE_COULOMB from INTERACTION_POTENTIAL", &
550 usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
551 CALL section_add_keyword(section, keyword)
552 CALL keyword_release(keyword)
553
554 CALL keyword_create(keyword, __location__, name="SCALE_LONGRANGE", &
555 description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
556 "Only valid when doing a mixed potential calculation. "// &
557 "Default if SCALE_LONGRANGE from INTERACTION_POTENTIAL", &
558 usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
559 CALL section_add_keyword(section, keyword)
560 CALL keyword_release(keyword)
561
562 CALL keyword_create(keyword, __location__, name="KP_NGROUPS", &
563 description="The number of MPI subgroup that work in parallel during the SCF. "// &
564 "The default value is 1. Using N subgroups should speed up the "// &
565 "calculation by a factor ~N, at the cost of N times more memory usage.", &
566 variants=(/"NGROUPS"/), &
567 usage="KP_NGROUPS {int}", &
568 repeats=.false., &
569 default_i_val=1)
570 CALL section_add_keyword(section, keyword)
571 CALL keyword_release(keyword)
572
573 CALL keyword_create(keyword, __location__, name="KP_USE_DELTA_P", &
574 description="This kweyword controls whether the KS matrix at each SCF cycle "// &
575 "is built by adding the contribution of the denisty difference (wrt to previous step) "// &
576 "to the KS matrix of the previous step. As the SCF converges, the density fluctuations "// &
577 "get smaller and sparsity increases, leading to faster SCF steps. Not always "// &
578 "numerically stable => turn off if SCF struggles to converge.", &
579 variants=s2a("USE_DELTA_P", "KP_USE_P_DIFF", "USE_P_DIFF"), &
580 usage="KP_USE_DELTA_P {logical}", &
581 repeats=.false., &
582 default_l_val=.true.)
583 CALL section_add_keyword(section, keyword)
584 CALL keyword_release(keyword)
585
586 CALL keyword_create(keyword, __location__, name="KP_STACK_SIZE", &
587 description="When doing contraction over periodic cells of the type: "// &
588 "T_mu^a,nu^b,P^c = (mu^a nu^b | Q^d) * (Q^d | P^c), with "// &
589 "a,b,c,d labeling cells, there are in principle Ncells "// &
590 "contractions taking place. Because a smaller number of "// &
591 "contractions involving larger tensors is more efficient, "// &
592 "the tensors can be stacked along the d direction. STCK_SIZE "// &
593 "controls the size of this stack. Larger stacks are more efficient, "// &
594 "but required more memory.", &
595 variants=(/"STACK_SIZE"/), &
596 usage="KP_STACK_SIZE {int}", &
597 repeats=.false., &
598 default_i_val=16)
599 CALL section_add_keyword(section, keyword)
600 CALL keyword_release(keyword)
601
602 CALL keyword_create(keyword, __location__, name="KP_RI_BUMP_FACTOR", &
603 variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
604 description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
605 "All basis elements within that radius contribute with full weight. "// &
606 "All basis elements beyond that radius have decaying weight, from "// &
607 "1 at the bump radius, to zero at the RI extension radius. The "// &
608 "bump radius is calculated as a fraction of the RI extension radius: "// &
609 "bump radius = KP_RI_NUMP_FACTOR * RI extension radius", &
610 default_r_val=0.85_dp, &
611 repeats=.false.)
612 CALL section_add_keyword(section, keyword)
613 CALL keyword_release(keyword)
614
615 CALL keyword_create(keyword, __location__, name="RI_METRIC", &
616 description="The type of RI operator. "// &
617 "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// &
618 "The standard "// &
619 "Coulomb operator cannot be used in periodic systems.", &
620 usage="RI_METRIC {string}", &
621 repeats=.false., &
622 variants=(/"KP_RI_METRIC"/), &
623 default_i_val=0, &
624 enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
625 enum_desc=s2a("Same as HFX operator", &
626 "Standard Coulomb operator: 1/r", &
627 "Overlap", &
628 "Truncated Coulomb operator: 1/r if (r<R_c), 0 otherwise ", &
629 "Short range: erfc(omega*r)/r"), &
630 enum_i_vals=(/0, do_potential_coulomb, do_potential_id, do_potential_truncated, &
631 do_potential_short/))
632 CALL section_add_keyword(section, keyword)
633 CALL keyword_release(keyword)
634
635 CALL keyword_create(keyword, __location__, name="2C_MATRIX_FUNCTIONS", &
636 description="Methods for matrix inverse and matrix square root.", &
637 default_i_val=hfx_ri_do_2c_cholesky, &
638 enum_c_vals=s2a("DIAG", "CHOLESKY", "ITER"), &
639 enum_desc=s2a("Diagonalization with eigenvalue quenching: stable", &
640 "Cholesky: not stable in case of ill-conditioned RI basis", &
641 "Iterative algorithms: linear scaling "// &
642 "Hotelling's method for inverse and Newton-Schulz iteration for matrix square root"), &
643 enum_i_vals=(/hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter/))
644 CALL section_add_keyword(section, keyword)
645 CALL keyword_release(keyword)
646
647 CALL keyword_create(keyword, __location__, name="EPS_EIGVAL", &
648 description="Throw away linear combinations of RI basis functions with a small eigenvalue, "// &
649 "this is applied only if 2C_MATRIX_FUNCTIONS DIAG", &
650 default_r_val=1.0e-7_dp)
651 CALL section_add_keyword(section, keyword)
652 CALL keyword_release(keyword)
653
654 CALL keyword_create(keyword, __location__, name="CHECK_2C_MATRIX", &
655 description="Report accuracy for the inverse/sqrt of the 2-center integral matrix.", &
656 default_l_val=.false., lone_keyword_l_val=.true.)
657 CALL section_add_keyword(section, keyword)
658 CALL keyword_release(keyword)
659
660 CALL keyword_create( &
661 keyword, __location__, &
662 name="CALC_COND_NUM", &
663 variants=(/"CALC_CONDITION_NUMBER"/), &
664 description="Calculate the condition number of integral matrices.", &
665 usage="CALC_COND_NUM", &
666 default_l_val=.false., &
667 lone_keyword_l_val=.true.)
668 CALL section_add_keyword(section, keyword)
669 CALL keyword_release(keyword)
670
671 CALL keyword_create(keyword, __location__, name="SQRT_ORDER", &
672 description="Order of the iteration method for the calculation of "// &
673 "the sqrt of 2-center integral matrix.", &
674 default_i_val=3)
675 CALL section_add_keyword(section, keyword)
676 CALL keyword_release(keyword)
677
678 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
679 description="Threshold used for lanczos estimates.", &
680 default_r_val=1.0e-3_dp)
681 CALL section_add_keyword(section, keyword)
682 CALL keyword_release(keyword)
683
684 CALL keyword_create(keyword, __location__, name="EPS_PGF_ORB", &
685 description="Sets precision of the integral tensors.", &
686 variants=(/"KP_EPS_PGF_ORB"/), &
687 default_r_val=1.0e-5_dp)
688 CALL section_add_keyword(section, keyword)
689 CALL keyword_release(keyword)
690
691 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
692 description="Maximum number of lanczos iterations.", &
693 usage="MAX_ITER_LANCZOS ", default_i_val=500)
694 CALL section_add_keyword(section, keyword)
695 CALL keyword_release(keyword)
696
697 CALL keyword_create(keyword, __location__, name="RI_FLAVOR", &
698 description="Flavor of RI: how to contract 3-center integrals", &
699 enum_c_vals=s2a("MO", "RHO"), &
700 enum_desc=s2a("with MO coefficients", "with density matrix"), &
701 enum_i_vals=(/ri_mo, ri_pmat/), &
702 default_i_val=ri_pmat)
703 CALL section_add_keyword(section, keyword)
704 CALL keyword_release(keyword)
705
706 CALL keyword_create(keyword, __location__, name="MIN_BLOCK_SIZE", &
707 description="Minimum tensor block size.", &
708 default_i_val=4)
709 CALL section_add_keyword(section, keyword)
710 CALL keyword_release(keyword)
711
712 CALL keyword_create(keyword, __location__, name="MAX_BLOCK_SIZE_MO", &
713 description="Maximum tensor block size for MOs.", &
714 default_i_val=64)
715 CALL section_add_keyword(section, keyword)
716 CALL keyword_release(keyword)
717
718 CALL keyword_create(keyword, __location__, name="MEMORY_CUT", &
719 description="Memory reduction factor. This keyword controls the batching of tensor "// &
720 "contractions into smaller, more manageable chunks. The details vary "// &
721 "depending on the RI_FLAVOR.", &
722 default_i_val=3)
723 CALL section_add_keyword(section, keyword)
724 CALL keyword_release(keyword)
725
726 CALL keyword_create(keyword, __location__, name="FLAVOR_SWITCH_MEMORY_CUT", &
727 description="Memory reduction factor to be applied upon RI_FLAVOR switching "// &
728 "from MO to RHO. The RHO flavor typically requires more memory, "// &
729 "and depending on the ressources available, a higher MEMORY_CUT.", &
730 default_i_val=3)
731 CALL section_add_keyword(section, keyword)
732 CALL keyword_release(keyword)
733
734 CALL section_create(subsection, __location__, name="PRINT", &
735 description="Section of possible print options in the RI-HFX code.", &
736 n_keywords=0, n_subsections=1, repeats=.false.)
737
738 CALL keyword_create(keyword, __location__, name="KP_RI_PROGRESS_BAR", &
739 variants=s2a("PROGRESS_BAR", "PROGRESS", "KP_PROGRESS", "KP_PROGRESS_BAR"), &
740 description="Whether a progress bar for individual SCF steps should be printed. "// &
741 "In RI-HFXk, an expensive triple loop runs over periodic images and "// &
742 "atomic pairs. This printing option tracks the progress of this loop "// &
743 "in real time. Note that some work also takes place before the loop "// &
744 "starts, and the time spent doing it depends on the value of "// &
745 "KP_STACK_SIZE (larger = faster, but more memory used).", &
746 default_l_val=.false., lone_keyword_l_val=.true.)
747 CALL section_add_keyword(subsection, keyword)
748 CALL keyword_release(keyword)
749
750 !TODO: add a incentive to restart from GGA calculation? Test that it improves things
751 CALL keyword_create(keyword, __location__, name="KP_RI_MEMORY_ESTIMATE", &
752 variants=s2a("MEMORY_ESTIMATE"), &
753 description="Calculate and print a rough upper bound estimate of the memory "// &
754 "required to run a RI-HFXk ENERGY calculation. Note that a fair "// &
755 "amount of computing must take place before this estimate can be "// &
756 "produced. If the calculation runs out of memory beforehand, "// &
757 "use more resources, or change the value of memory related keywords "// &
758 "(e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). "// &
759 "The estimate is more accurate when restarting from a (GGA) wavefunction. "// &
760 "Calculations involving forces will require more memory than this estimate.", &
761 default_l_val=.false., lone_keyword_l_val=.true.)
762 CALL section_add_keyword(subsection, keyword)
763 CALL keyword_release(keyword)
764
765 CALL cp_print_key_section_create(print_key, __location__, "RI_INFO", &
766 description="Controls the printing of DBCSR tensor log in RI HFX.", &
767 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
768 CALL section_add_subsection(subsection, print_key)
769 CALL section_release(print_key)
770
771 CALL cp_print_key_section_create(print_key, __location__, "RI_DENSITY_COEFFS", &
772 description="Controls the printing of the projection of the elecontric "// &
773 "density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), "// &
774 "where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC", &
775 print_level=high_print_level, filename="RI_DENSITY_COEFFS", &
776 common_iter_levels=3)
777
778 CALL keyword_create(keyword, __location__, name="MULTIPLY_BY_RI_2C_INTEGRALS", &
779 variants=s2a("MULT_BY_RI", "MULT_BY_S", "MULT_BY_RI_INTS"), &
780 description="Whether the RI density coefficients to be printed should "// &
781 "be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. "// &
782 "Not compatible with the SKIP_RI_METRIC keyword.", &
783 default_l_val=.false., lone_keyword_l_val=.true.)
784 CALL section_add_keyword(print_key, keyword)
785 CALL keyword_release(keyword)
786
787 CALL keyword_create(keyword, __location__, name="SKIP_RI_METRIC", &
788 variants=s2a("SKIP_INVERSE", "SKIP_2C_INTS", "SKIP_2C_INTEGRALS"), &
789 description="Skip the calculation, inversion, and contraction of the 2-center RI "// &
790 "metric integrals. The printed coefficients are only the contraction of the "// &
791 "density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) "// &
792 "Allows for memory savings when printing the RI density coefficients.", &
793 default_l_val=.false., lone_keyword_l_val=.true.)
794 CALL section_add_keyword(print_key, keyword)
795 CALL keyword_release(keyword)
796
797 CALL keyword_create(keyword, __location__, name="FILE_FORMAT", &
798 description="Format of file containing density fitting coefficients: "// &
799 "BASIC(default)-original format; EXTENDED-format with basis set info.", &
800 default_c_val="BASIC")
801 CALL section_add_keyword(print_key, keyword)
802 CALL keyword_release(keyword)
803
804 CALL section_add_subsection(subsection, print_key)
805 CALL section_release(print_key)
806
807 CALL cp_print_key_section_create(print_key, __location__, "RI_METRIC_2C_INTS", &
808 description="Controls the printing of RI 2-center integrals for the "// &
809 "HFX potential.", &
810 print_level=high_print_level, filename="RI_2C_INTS", &
811 common_iter_levels=3)
812 CALL section_add_subsection(subsection, print_key)
813 CALL section_release(print_key)
814
815 CALL section_add_subsection(section, subsection)
816 CALL section_release(subsection)
817
818 END SUBROUTINE
819
820END MODULE input_cp2k_hfx
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::guidon2008
integer, save, public guidon2008
Definition bibliography.F:36
bibliography::guidon2009
integer, save, public guidon2009
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::medium_print_level
integer, parameter, public medium_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::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
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::hfx_ri_do_2c_cholesky
integer, parameter, public hfx_ri_do_2c_cholesky
Definition input_constants.F:834
input_constants::hfx_ri_do_2c_diag
integer, parameter, public hfx_ri_do_2c_diag
Definition input_constants.F:834
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:122
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:808
input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:808
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:808
input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:808
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:808
input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:834
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:808
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:808
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:808
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:808
input_cp2k_hfx
function that builds the hartree fock exchange section of the input
Definition input_cp2k_hfx.F:14
input_cp2k_hfx::ri_pmat
integer, parameter, public ri_pmat
Definition input_cp2k_hfx.F:44
input_cp2k_hfx::ri_mo
integer, parameter, public ri_mo
Definition input_cp2k_hfx.F:44
input_cp2k_hfx::create_hfx_section
subroutine, public create_hfx_section(section)
creates the input section for the hf part
Definition input_cp2k_hfx.F:56
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
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