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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 2000-2026 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: $\frac{1}{r}$", &
233 "Shortrange potential: $\frac{\mathrm{erfc}(\omega \cdot r)}{r}$", &
234 "Longrange potential: $\frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
235 "Mix coulomb and longrange potential: $\frac{1}{r} + \frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
236 "Damped Gaussian potential: $\exp{(-\omega^2 \cdot r^2)}$", &
237 "Mix Gaussian and longrange potential: "// &
238 "$\frac{\mathrm{erf}(\omega \cdot r)}{r} + \exp{(-\omega^2 \cdot r^2)}$", &
239 "Overlap", &
240 "Truncated coulomb potential: if (r &lt; R_c) 1/r else 0", &
241 "Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c"), &
242 default_i_val=do_potential_coulomb)
243 CALL section_add_keyword(section, keyword)
244 CALL keyword_release(keyword)
245
246 NULLIFY (keyword)
247 CALL keyword_create( &
248 keyword, __location__, &
249 name="OMEGA", &
250 description="Parameter $\omega$ for short/longrange interaction", &
251 usage="OMEGA 0.5", &
252 default_r_val=0.0_dp)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, name="SCALE_COULOMB", &
257 description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
258 "Only valid when doing a mixed potential calculation", &
259 usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, name="SCALE_LONGRANGE", &
264 description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
265 "Only valid when doing a mixed potential calculation", &
266 usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269
270 CALL keyword_create(keyword, __location__, name="SCALE_GAUSSIAN", &
271 description="Scales Hartree-Fock contribution arising from a gaussian potential. "// &
272 "Only valid when doing a mixed potential calculation", &
273 usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
278 description="Determines cutoff radius (in Angstroms) for the truncated $\frac{1}{r}$ "// &
279 "potential or the shortrange $\frac{\mathrm{erfc}(\omega \cdot r)}{r}$ potential. Default value "// &
280 "for shortrange potential when this keyword is omitted is solved from "// &
281 "$\frac{\mathrm{erfc}(\omega \cdot r)}{r} = \epsilon_{\mathrm{schwarz}}$ "// &
282 "by Newton-Raphson method, with $\epsilon_{\mathrm{schwarz}}$ set by SCREENING/EPS_SCHWARZ", &
283 usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, & ! default_r_val=10.0_dp,&
284 unit_str="angstrom")
285 CALL section_add_keyword(section, keyword)
286 CALL keyword_release(keyword)
287
288 CALL keyword_create( &
289 keyword, __location__, &
290 name="T_C_G_DATA", &
291 description="Location of the file t_c_g.dat that contains the data for the "// &
292 "evaluation of the truncated gamma function ", &
293 usage="T_C_G_DATA /data/t_c_g.dat", &
294 default_c_val="t_c_g.dat")
295 CALL section_add_keyword(section, keyword)
296 CALL keyword_release(keyword)
297
298 END SUBROUTINE create_hf_potential_section
299
300!****f* input_cp2k_dft/create_hf_screening_section [1.0] *
301
302! **************************************************************************************************
303!> \brief creates the input section for the hf screening part
304!> \param section the section to create
305!> \author Manuel Guidon
306! **************************************************************************************************
307 SUBROUTINE create_hf_screening_section(section)
308 TYPE(section_type), POINTER :: section
309
310 TYPE(keyword_type), POINTER :: keyword
311
312 cpassert(.NOT. ASSOCIATED(section))
313 CALL section_create(section, __location__, name="SCREENING", &
314 description="Sets up screening parameters if requested ", &
315 n_keywords=1, n_subsections=0, repeats=.false., &
316 citations=[guidon2008, guidon2009])
317
318 NULLIFY (keyword)
319 CALL keyword_create( &
320 keyword, __location__, &
321 name="EPS_SCHWARZ", &
322 description="Screens the near field part of the electronic repulsion "// &
323 "integrals using the Schwarz inequality for the given "// &
324 "threshold.", &
325 usage="EPS_SCHWARZ 1.0E-6", &
326 default_r_val=1.0e-10_dp)
327 CALL section_add_keyword(section, keyword)
328 CALL keyword_release(keyword)
329
330 NULLIFY (keyword)
331 CALL keyword_create( &
332 keyword, __location__, &
333 name="EPS_SCHWARZ_FORCES", &
334 description="Screens the near field part of the electronic repulsion "// &
335 "integrals using the Schwarz inequality for the given "// &
336 "threshold. This will be approximately the accuracy of the forces, "// &
337 "and should normally be similar to EPS_SCF. Default value is 100*EPS_SCHWARZ.", &
338 usage="EPS_SCHWARZ_FORCES 1.0E-5", &
339 default_r_val=1.0e-6_dp)
340 CALL section_add_keyword(section, keyword)
341 CALL keyword_release(keyword)
342
343 NULLIFY (keyword)
344 CALL keyword_create( &
345 keyword, __location__, &
346 name="SCREEN_P_FORCES", &
347 description="Screens the electronic repulsion integrals for the forces "// &
348 "using the density matrix. Will be disabled for the "// &
349 "response part of forces in MP2/RPA/TDDFT. "// &
350 "This results in a significant speedup for large systems, "// &
351 "but might require a somewhat tigher EPS_SCHWARZ_FORCES.", &
352 usage="SCREEN_P_FORCES TRUE", &
353 default_l_val=.true.)
354 CALL section_add_keyword(section, keyword)
355 CALL keyword_release(keyword)
356
357 NULLIFY (keyword)
358 CALL keyword_create(keyword, __location__, name="SCREEN_ON_INITIAL_P", &
359 description="Screen on an initial density matrix. For the first MD step"// &
360 " this matrix must be provided by a Restart File.", &
361 usage="SCREEN_ON_INITIAL_P TRUE", default_l_val=.false.)
362 CALL section_add_keyword(section, keyword)
363 CALL keyword_release(keyword)
364
365 NULLIFY (keyword)
366 CALL keyword_create(keyword, __location__, name="P_SCREEN_CORRECTION_FACTOR", &
367 description="Recalculates integrals on the fly if the actual density matrix is"// &
368 " larger by a given factor than the initial one. If the factor is set"// &
369 " to 0.0_dp, this feature is disabled.", &
370 usage="P_SCREEN_CORRECTION_FACTOR 0.0_dp", default_r_val=0.0_dp)
371 CALL section_add_keyword(section, keyword)
372 CALL keyword_release(keyword)
373
374 END SUBROUTINE create_hf_screening_section
375
376! **************************************************************************************************
377!> \brief creates the input section for the hf-pbc part
378!> \param section the section to create
379!> \author Manuel Guidon
380! **************************************************************************************************
381 SUBROUTINE create_hf_pbc_section(section)
382 TYPE(section_type), POINTER :: section
383
384 TYPE(keyword_type), POINTER :: keyword
385
386 cpassert(.NOT. ASSOCIATED(section))
387 CALL section_create(section, __location__, name="PERIODIC", &
388 description="Sets up periodic boundary condition parameters if requested ", &
389 n_keywords=1, n_subsections=0, repeats=.false., &
390 citations=[guidon2008, guidon2009])
391 NULLIFY (keyword)
392 CALL keyword_create( &
393 keyword, __location__, &
394 name="NUMBER_OF_SHELLS", &
395 description="Number of shells taken into account for periodicity. "// &
396 "By default, cp2k tries to automatically evaluate this number. "// &
397 "This algorithm might be to conservative, resulting in some overhead. "// &
398 "You can try to adjust this number in order to make a calculation cheaper. ", &
399 usage="NUMBER_OF_SHELLS 2", &
400 default_i_val=-1)
401 CALL section_add_keyword(section, keyword)
402 CALL keyword_release(keyword)
403
404 END SUBROUTINE create_hf_pbc_section
405
406! **************************************************************************************************
407!> \brief creates the input section for the hf-memory part
408!> \param section the section to create
409!> \author Manuel Guidon
410! **************************************************************************************************
411 SUBROUTINE create_hf_memory_section(section)
412 TYPE(section_type), POINTER :: section
413
414 TYPE(keyword_type), POINTER :: keyword
415
416 cpassert(.NOT. ASSOCIATED(section))
417 CALL section_create(section, __location__, name="MEMORY", &
418 description="Sets up memory parameters for the storage of the ERI's if requested ", &
419 n_keywords=1, n_subsections=0, repeats=.false., &
420 citations=[guidon2008])
421 NULLIFY (keyword)
422 CALL keyword_create( &
423 keyword, __location__, &
424 name="EPS_STORAGE_SCALING", &
425 variants=["EPS_STORAGE"], &
426 description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// &
427 "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", &
428 usage="EPS_STORAGE 1.0E-2", &
429 default_r_val=1.0e0_dp)
430 CALL section_add_keyword(section, keyword)
431 CALL keyword_release(keyword)
432
433 CALL keyword_create( &
434 keyword, __location__, &
435 name="MAX_MEMORY", &
436 description="Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. "// &
437 "All temporary buffers and helper arrays are subtracted from this number. "// &
438 "What remains will be used for storage of integrals. NOTE: This number "// &
439 "is assumed to represent the memory available to one MPI process. "// &
440 "When running a threaded version, cp2k automatically takes care of "// &
441 "distributing the memory among all the threads within a process.", &
442 usage="MAX_MEMORY 256", &
443 default_i_val=512)
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 CALL keyword_create( &
448 keyword, __location__, &
449 name="STORAGE_LOCATION", &
450 description="Loaction where ERI's are stored if MAX_DISK_SPACE /=0 "// &
451 "Expects a path to a directory. ", &
452 usage="STORAGE_LOCATION /data/scratch", &
453 default_c_val=".")
454 CALL section_add_keyword(section, keyword)
455 CALL keyword_release(keyword)
456
457 CALL keyword_create( &
458 keyword, __location__, &
459 name="MAX_DISK_SPACE", &
460 description="Defines the maximum amount of disk space [MiB] used to store precomputed "// &
461 "compressed four-center integrals. If 0, nothing is stored to disk", &
462 usage="MAX_DISK_SPACE 256", &
463 default_i_val=0)
464 CALL section_add_keyword(section, keyword)
465 CALL keyword_release(keyword)
466
467 CALL keyword_create(keyword, __location__, name="TREAT_FORCES_IN_CORE", &
468 description="Determines whether the derivative ERI's should be stored to RAM or not. "// &
469 "Only meaningful when performing Ehrenfest MD. "// &
470 "Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.", &
471 usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.false.)
472 CALL section_add_keyword(section, keyword)
473 CALL keyword_release(keyword)
474
475 END SUBROUTINE create_hf_memory_section
476
477! **************************************************************************************************
478!> \brief ...
479!> \param section ...
480! **************************************************************************************************
481 SUBROUTINE create_hf_ri_section(section)
482 TYPE(section_type), POINTER :: section
483
484 TYPE(keyword_type), POINTER :: keyword
485 TYPE(section_type), POINTER :: print_key, subsection
486
487 NULLIFY (keyword, print_key, subsection)
488
489 cpassert(.NOT. ASSOCIATED(section))
490 CALL section_create(section, __location__, name="RI", &
491 description="Parameters for RI methods in HFX, including RI-HFXk with "// &
492 "k-point sampling. All keywords relevant to RI-HFXk have an "// &
493 "alias starting with KP_")
494
495 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
496 description="controls the activation of RI", &
497 usage="&RI T", &
498 default_l_val=.false., &
499 lone_keyword_l_val=.true.)
500 CALL section_add_keyword(section, keyword)
501 CALL keyword_release(keyword)
502
503 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
504 description="Filter threshold for DBT tensor contraction.", &
505 variants=["KP_EPS_FILTER"], &
506 default_r_val=1.0e-09_dp)
507 CALL section_add_keyword(section, keyword)
508 CALL keyword_release(keyword)
509
510 CALL keyword_create(keyword, __location__, name="EPS_FILTER_2C", &
511 description="Filter threshold for 2c integrals. Default should be kept.", &
512 default_r_val=1.0e-12_dp)
513 CALL section_add_keyword(section, keyword)
514 CALL keyword_release(keyword)
515
516 CALL keyword_create(keyword, __location__, &
517 name="EPS_STORAGE_SCALING", &
518 description="Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold "// &
519 "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
520 default_r_val=0.01_dp)
521 CALL section_add_keyword(section, keyword)
522 CALL keyword_release(keyword)
523
524 CALL keyword_create(keyword, __location__, name="EPS_FILTER_MO", &
525 description="Filter threshold for contraction of 3-center integrals with MOs. "// &
526 "Default should be kept.", &
527 default_r_val=1.0e-12_dp)
528 CALL section_add_keyword(section, keyword)
529 CALL keyword_release(keyword)
530
531 CALL keyword_create(keyword, __location__, name="OMEGA", &
532 description="The range parameter for the short range operator (in 1/a0). "// &
533 "Default is OMEGA from INTERACTION_POTENTIAL. ", &
534 variants=["KP_OMEGA"], &
535 default_r_val=0.0_dp, &
536 repeats=.false.)
537 CALL section_add_keyword(section, keyword)
538 CALL keyword_release(keyword)
539
540 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
541 description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
542 "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
543 variants=["KP_CUTOFF_RADIUS"], &
544 default_r_val=0.0_dp, &
545 repeats=.false., &
546 unit_str="angstrom")
547 CALL section_add_keyword(section, keyword)
548 CALL keyword_release(keyword)
549
550 CALL keyword_create(keyword, __location__, name="SCALE_COULOMB", &
551 description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
552 "Only valid when doing a mixed potential calculation. "// &
553 "Default is SCALE_COULOMB from INTERACTION_POTENTIAL", &
554 usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="SCALE_LONGRANGE", &
559 description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
560 "Only valid when doing a mixed potential calculation. "// &
561 "Default if SCALE_LONGRANGE from INTERACTION_POTENTIAL", &
562 usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
563 CALL section_add_keyword(section, keyword)
564 CALL keyword_release(keyword)
565
566 CALL keyword_create(keyword, __location__, name="KP_NGROUPS", &
567 description="The number of MPI subgroup that work in parallel during the SCF. "// &
568 "The default value is 1. Using N subgroups should speed up the "// &
569 "calculation by a factor ~N, at the cost of N times more memory usage.", &
570 variants=["NGROUPS"], &
571 usage="KP_NGROUPS {int}", &
572 repeats=.false., &
573 default_i_val=1)
574 CALL section_add_keyword(section, keyword)
575 CALL keyword_release(keyword)
576
577 CALL keyword_create(keyword, __location__, name="KP_USE_DELTA_P", &
578 description="This kweyword controls whether the KS matrix at each SCF cycle "// &
579 "is built by adding the contribution of the denisty difference (wrt to previous step) "// &
580 "to the KS matrix of the previous step. As the SCF converges, the density fluctuations "// &
581 "get smaller and sparsity increases, leading to faster SCF steps. Not always "// &
582 "numerically stable => turn off if SCF struggles to converge.", &
583 variants=s2a("USE_DELTA_P", "KP_USE_P_DIFF", "USE_P_DIFF"), &
584 usage="KP_USE_DELTA_P {logical}", &
585 repeats=.false., &
586 default_l_val=.true.)
587 CALL section_add_keyword(section, keyword)
588 CALL keyword_release(keyword)
589
590 CALL keyword_create(keyword, __location__, name="KP_STACK_SIZE", &
591 description="When doing contraction over periodic cells of the type: "// &
592 "T_mu^a,nu^b,P^c = (mu^a nu^b | Q^d) * (Q^d | P^c), with "// &
593 "a,b,c,d labeling cells, there are in principle Ncells "// &
594 "contractions taking place. Because a smaller number of "// &
595 "contractions involving larger tensors is more efficient, "// &
596 "the tensors can be stacked along the d direction. STCK_SIZE "// &
597 "controls the size of this stack. Larger stacks are more efficient, "// &
598 "but required more memory.", &
599 variants=["STACK_SIZE"], &
600 usage="KP_STACK_SIZE {int}", &
601 repeats=.false., &
602 default_i_val=16)
603 CALL section_add_keyword(section, keyword)
604 CALL keyword_release(keyword)
605
606 CALL keyword_create(keyword, __location__, name="KP_RI_BUMP_FACTOR", &
607 variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
608 description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
609 "All basis elements within that radius contribute with full weight. "// &
610 "All basis elements beyond that radius have decaying weight, from "// &
611 "1 at the bump radius, to zero at the RI extension radius. The "// &
612 "bump radius is calculated as a fraction of the RI extension radius: "// &
613 "bump radius = KP_RI_NUMP_FACTOR * RI extension radius", &
614 default_r_val=0.85_dp, &
615 repeats=.false.)
616 CALL section_add_keyword(section, keyword)
617 CALL keyword_release(keyword)
618
619 CALL keyword_create(keyword, __location__, name="RI_METRIC", &
620 description="The type of RI operator. "// &
621 "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// &
622 "The standard "// &
623 "Coulomb operator cannot be used in periodic systems.", &
624 usage="RI_METRIC {string}", &
625 repeats=.false., &
626 variants=["KP_RI_METRIC"], &
627 default_i_val=0, &
628 enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
629 enum_desc=s2a("Same as HFX operator", &
630 "Standard Coulomb operator: 1/r", &
631 "Overlap", &
632 "Truncated Coulomb operator: 1/r if (r<R_c), 0 otherwise ", &
633 "Short range: erfc(omega*r)/r"), &
634 enum_i_vals=[0, do_potential_coulomb, do_potential_id, do_potential_truncated, &
635 do_potential_short])
636 CALL section_add_keyword(section, keyword)
637 CALL keyword_release(keyword)
638
639 CALL keyword_create(keyword, __location__, name="2C_MATRIX_FUNCTIONS", &
640 description="Methods for matrix inverse and matrix square root.", &
641 default_i_val=hfx_ri_do_2c_cholesky, &
642 enum_c_vals=s2a("DIAG", "CHOLESKY", "ITER"), &
643 enum_desc=s2a("Diagonalization with eigenvalue quenching: stable", &
644 "Cholesky: not stable in case of ill-conditioned RI basis", &
645 "Iterative algorithms: linear scaling "// &
646 "Hotelling's method for inverse and Newton-Schulz iteration for matrix square root"), &
647 enum_i_vals=[hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter])
648 CALL section_add_keyword(section, keyword)
649 CALL keyword_release(keyword)
650
651 CALL keyword_create(keyword, __location__, name="EPS_EIGVAL", &
652 description="Throw away linear combinations of RI basis functions with a small eigenvalue, "// &
653 "this is applied only if 2C_MATRIX_FUNCTIONS DIAG", &
654 default_r_val=1.0e-7_dp)
655 CALL section_add_keyword(section, keyword)
656 CALL keyword_release(keyword)
657
658 CALL keyword_create(keyword, __location__, name="CHECK_2C_MATRIX", &
659 description="Report accuracy for the inverse/sqrt of the 2-center integral matrix.", &
660 default_l_val=.false., lone_keyword_l_val=.true.)
661 CALL section_add_keyword(section, keyword)
662 CALL keyword_release(keyword)
663
664 CALL keyword_create( &
665 keyword, __location__, &
666 name="CALC_COND_NUM", &
667 variants=["CALC_CONDITION_NUMBER"], &
668 description="Calculate the condition number of integral matrices.", &
669 usage="CALC_COND_NUM", &
670 default_l_val=.false., &
671 lone_keyword_l_val=.true.)
672 CALL section_add_keyword(section, keyword)
673 CALL keyword_release(keyword)
674
675 CALL keyword_create(keyword, __location__, name="SQRT_ORDER", &
676 description="Order of the iteration method for the calculation of "// &
677 "the sqrt of 2-center integral matrix.", &
678 default_i_val=3)
679 CALL section_add_keyword(section, keyword)
680 CALL keyword_release(keyword)
681
682 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
683 description="Threshold used for lanczos estimates.", &
684 default_r_val=1.0e-3_dp)
685 CALL section_add_keyword(section, keyword)
686 CALL keyword_release(keyword)
687
688 CALL keyword_create(keyword, __location__, name="EPS_PGF_ORB", &
689 description="Sets precision of the integral tensors.", &
690 variants=["KP_EPS_PGF_ORB"], &
691 default_r_val=1.0e-5_dp)
692 CALL section_add_keyword(section, keyword)
693 CALL keyword_release(keyword)
694
695 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
696 description="Maximum number of lanczos iterations.", &
697 usage="MAX_ITER_LANCZOS ", default_i_val=500)
698 CALL section_add_keyword(section, keyword)
699 CALL keyword_release(keyword)
700
701 CALL keyword_create(keyword, __location__, name="RI_FLAVOR", &
702 description="Flavor of RI: how to contract 3-center integrals", &
703 enum_c_vals=s2a("MO", "RHO"), &
704 enum_desc=s2a("with MO coefficients", "with density matrix"), &
705 enum_i_vals=[ri_mo, ri_pmat], &
706 default_i_val=ri_pmat)
707 CALL section_add_keyword(section, keyword)
708 CALL keyword_release(keyword)
709
710 CALL keyword_create(keyword, __location__, name="MIN_BLOCK_SIZE", &
711 description="Minimum tensor block size.", &
712 default_i_val=4)
713 CALL section_add_keyword(section, keyword)
714 CALL keyword_release(keyword)
715
716 CALL keyword_create(keyword, __location__, name="MAX_BLOCK_SIZE_MO", &
717 description="Maximum tensor block size for MOs.", &
718 default_i_val=64)
719 CALL section_add_keyword(section, keyword)
720 CALL keyword_release(keyword)
721
722 CALL keyword_create(keyword, __location__, name="MEMORY_CUT", &
723 description="Memory reduction factor. This keyword controls the batching of tensor "// &
724 "contractions into smaller, more manageable chunks. The details vary "// &
725 "depending on the RI_FLAVOR.", &
726 default_i_val=3)
727 CALL section_add_keyword(section, keyword)
728 CALL keyword_release(keyword)
729
730 CALL keyword_create(keyword, __location__, name="FLAVOR_SWITCH_MEMORY_CUT", &
731 description="Memory reduction factor to be applied upon RI_FLAVOR switching "// &
732 "from MO to RHO. The RHO flavor typically requires more memory, "// &
733 "and depending on the ressources available, a higher MEMORY_CUT.", &
734 default_i_val=3)
735 CALL section_add_keyword(section, keyword)
736 CALL keyword_release(keyword)
737
738 CALL section_create(subsection, __location__, name="PRINT", &
739 description="Section of possible print options in the RI-HFX code.", &
740 n_keywords=0, n_subsections=1, repeats=.false.)
741
742 CALL keyword_create(keyword, __location__, name="KP_RI_PROGRESS_BAR", &
743 variants=s2a("PROGRESS_BAR", "PROGRESS", "KP_PROGRESS", "KP_PROGRESS_BAR"), &
744 description="Whether a progress bar for individual SCF steps should be printed. "// &
745 "In RI-HFXk, an expensive triple loop runs over periodic images and "// &
746 "atomic pairs. This printing option tracks the progress of this loop "// &
747 "in real time. Note that some work also takes place before the loop "// &
748 "starts, and the time spent doing it depends on the value of "// &
749 "KP_STACK_SIZE (larger = faster, but more memory used).", &
750 default_l_val=.false., lone_keyword_l_val=.true.)
751 CALL section_add_keyword(subsection, keyword)
752 CALL keyword_release(keyword)
753
754 !TODO: add a incentive to restart from GGA calculation? Test that it improves things
755 CALL keyword_create(keyword, __location__, name="KP_RI_MEMORY_ESTIMATE", &
756 variants=s2a("MEMORY_ESTIMATE"), &
757 description="Calculate and print a rough upper bound estimate of the memory "// &
758 "required to run a RI-HFXk ENERGY calculation. Note that a fair "// &
759 "amount of computing must take place before this estimate can be "// &
760 "produced. If the calculation runs out of memory beforehand, "// &
761 "use more resources, or change the value of memory related keywords "// &
762 "(e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). "// &
763 "The estimate is more accurate when restarting from a (GGA) wavefunction. "// &
764 "Calculations involving forces will require more memory than this estimate.", &
765 default_l_val=.false., lone_keyword_l_val=.true.)
766 CALL section_add_keyword(subsection, keyword)
767 CALL keyword_release(keyword)
768
769 CALL cp_print_key_section_create(print_key, __location__, "RI_INFO", &
770 description="Controls the printing of DBCSR tensor log in RI HFX.", &
771 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
772 CALL section_add_subsection(subsection, print_key)
773 CALL section_release(print_key)
774
775 CALL cp_print_key_section_create(print_key, __location__, "RI_DENSITY_COEFFS", &
776 description="Controls the printing of the projection of the elecontric "// &
777 "density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), "// &
778 "where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC", &
779 print_level=high_print_level, filename="RI_DENSITY_COEFFS", &
780 common_iter_levels=3)
781
782 CALL keyword_create(keyword, __location__, name="MULTIPLY_BY_RI_2C_INTEGRALS", &
783 variants=s2a("MULT_BY_RI", "MULT_BY_S", "MULT_BY_RI_INTS"), &
784 description="Whether the RI density coefficients to be printed should "// &
785 "be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. "// &
786 "Not compatible with the SKIP_RI_METRIC keyword.", &
787 default_l_val=.false., lone_keyword_l_val=.true.)
788 CALL section_add_keyword(print_key, keyword)
789 CALL keyword_release(keyword)
790
791 CALL keyword_create(keyword, __location__, name="SKIP_RI_METRIC", &
792 variants=s2a("SKIP_INVERSE", "SKIP_2C_INTS", "SKIP_2C_INTEGRALS"), &
793 description="Skip the calculation, inversion, and contraction of the 2-center RI "// &
794 "metric integrals. The printed coefficients are only the contraction of the "// &
795 "density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) "// &
796 "Allows for memory savings when printing the RI density coefficients.", &
797 default_l_val=.false., lone_keyword_l_val=.true.)
798 CALL section_add_keyword(print_key, keyword)
799 CALL keyword_release(keyword)
800
801 CALL keyword_create(keyword, __location__, name="FILE_FORMAT", &
802 description="Format of file containing density fitting coefficients: "// &
803 "BASIC(default)-original format; EXTENDED-format with basis set info.", &
804 default_c_val="BASIC")
805 CALL section_add_keyword(print_key, keyword)
806 CALL keyword_release(keyword)
807
808 CALL section_add_subsection(subsection, print_key)
809 CALL section_release(print_key)
810
811 CALL cp_print_key_section_create(print_key, __location__, "RI_METRIC_2C_INTS", &
812 description="Controls the printing of RI 2-center integrals for the "// &
813 "HFX potential.", &
814 print_level=high_print_level, filename="RI_2C_INTS", &
815 common_iter_levels=3)
816 CALL section_add_subsection(subsection, print_key)
817 CALL section_release(print_key)
818
819 CALL section_add_subsection(section, subsection)
820 CALL section_release(subsection)
821
822 END SUBROUTINE create_hf_ri_section
823
824END 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:841
input_constants::hfx_ri_do_2c_diag
integer, parameter, public hfx_ri_do_2c_diag
Definition input_constants.F:841
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:124
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:815
input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:815
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:815
input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:815
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:815
input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:841
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:815
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:156
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:815
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:815
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:815
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