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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 lin2016ace
18 USE cp_output_handling, ONLY: add_last_numeric, &
19 cp_print_key_section_create, &
20 high_print_level, &
21 medium_print_level
22 USE input_constants, ONLY: &
23 do_potential_coulomb, do_potential_gaussian, do_potential_id, do_potential_long, &
24 do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, do_potential_short, &
25 do_potential_truncated, ehrenfest, gaussian, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_diag, &
26 hfx_ri_do_2c_iter
27 USE input_keyword_types, ONLY: keyword_create, &
28 keyword_release, &
29 keyword_type
30 USE input_section_types, ONLY: section_add_keyword, &
31 section_add_subsection, &
32 section_create, &
33 section_release, &
34 section_type
35 USE input_val_types, ONLY: real_t
36 USE kinds, ONLY: dp
37 USE string_utilities, ONLY: s2a
38#include "./base/base_uses.f90"
39
40 IMPLICIT NONE
41 PRIVATE
42
43 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
44 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_hfx'
45 INTEGER, PARAMETER, PUBLIC :: ri_mo = 1, ri_pmat = 2
46
47 PUBLIC :: create_hfx_section
48
49CONTAINS
50
51! **************************************************************************************************
52!> \brief creates the input section for the hf part
53!> \param section the section to create
54!> \author Manuel Guidon
55! **************************************************************************************************
56 SUBROUTINE create_hfx_section(section)
57 TYPE(section_type), POINTER :: section
58
59 TYPE(keyword_type), POINTER :: keyword
60 TYPE(section_type), POINTER :: print_key, subsection
61
62 cpassert(.NOT. ASSOCIATED(section))
63 CALL section_create(section, __location__, name="HF", &
64 description="Controls Hartree-Fock exchange for hybrid DFT, Hartree-Fock, "// &
65 "and related post-Hartree-Fock workflows.", &
66 n_keywords=5, n_subsections=2, repeats=.true., &
67 citations=[guidon2008, guidon2009])
68
69 NULLIFY (keyword, print_key, subsection)
70
71 CALL keyword_create(keyword, __location__, name="FRACTION", &
72 description="Fraction of Hartree-Fock exchange to add to the total energy. "// &
73 "1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. "// &
74 "NOTE: In a mixed potential calculation this should be set to 1.0, otherwise "// &
75 "all parts are multiplied with this factor. ", &
76 usage="FRACTION 1.0", default_r_val=1.0_dp)
77 CALL section_add_keyword(section, keyword)
78 CALL keyword_release(keyword)
79
80 CALL keyword_create(keyword, __location__, name="TREAT_LSD_IN_CORE", &
81 description="Determines how spin densities are taken into account. "// &
82 "If true, the beta spin density is included via a second in core call. "// &
83 "If false, alpha and beta spins are done in one shot ", &
84 usage="TREAT_LSD_IN_CORE TRUE", default_l_val=.false.)
85 CALL section_add_keyword(section, keyword)
86 CALL keyword_release(keyword)
87
88 CALL keyword_create(keyword, __location__, name="PW_HFX", &
89 description="Compute the Hartree-Fock energy also in the plane wave basis. "// &
90 "The value is ignored, and intended for debugging only.", &
91 usage="PW_HFX FALSE", default_l_val=.false., lone_keyword_l_val=.true.)
92 CALL section_add_keyword(section, keyword)
93 CALL keyword_release(keyword)
94
95 CALL keyword_create(keyword, __location__, name="PW_HFX_BLOCKSIZE", &
96 description="Improve the performance of pw_hfx at the cost of some additional memory "// &
97 "by storing the realspace representation of PW_HFX_BLOCKSIZE states.", &
98 usage="PW_HFX_BLOCKSIZE 20", default_i_val=20)
99 CALL section_add_keyword(section, keyword)
100 CALL keyword_release(keyword)
101
102 NULLIFY (print_key)
103 CALL cp_print_key_section_create(print_key, __location__, "HF_INFO", &
104 description="Controls the printing basic info about hf method", &
105 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
106 CALL section_add_subsection(section, print_key)
107 CALL section_release(print_key)
108
109 CALL create_hf_pbc_section(subsection)
110 CALL section_add_subsection(section, subsection)
111 CALL section_release(subsection)
112
113 CALL create_hf_screening_section(subsection)
114 CALL section_add_subsection(section, subsection)
115 CALL section_release(subsection)
116
117 CALL create_hf_potential_section(subsection)
118 CALL section_add_subsection(section, subsection)
119 CALL section_release(subsection)
120
121 CALL create_hf_load_balance_section(subsection)
122 CALL section_add_subsection(section, subsection)
123 CALL section_release(subsection)
124
125 CALL create_hf_memory_section(subsection)
126 CALL section_add_subsection(section, subsection)
127 CALL section_release(subsection)
128
129 CALL create_hf_ri_section(subsection)
130 CALL section_add_subsection(section, subsection)
131 CALL section_release(subsection)
132
133 CALL create_hf_ace_section(subsection)
134 CALL section_add_subsection(section, subsection)
135 CALL section_release(subsection)
136
137 END SUBROUTINE create_hfx_section
138
139! **************************************************************************************************
140!> \brief !****f* input_cp2k_dft/create_hf_load_balance_section [1.0] *
141!>
142!> creates the input section for the hf potential part
143!> \param section the section to create
144!> \author Manuel Guidon
145! **************************************************************************************************
146 SUBROUTINE create_hf_load_balance_section(section)
147 TYPE(section_type), POINTER :: section
148
149 TYPE(keyword_type), POINTER :: keyword
150 TYPE(section_type), POINTER :: print_key
151
152 cpassert(.NOT. ASSOCIATED(section))
153 CALL section_create(section, __location__, name="LOAD_BALANCE", &
154 description="Parameters influencing the load balancing of the HF", &
155 n_keywords=1, n_subsections=0, repeats=.false., &
156 citations=[guidon2008])
157
158 NULLIFY (keyword)
159 CALL keyword_create( &
160 keyword, __location__, &
161 name="NBINS", &
162 description="Number of bins per process used to group atom quartets.", &
163 usage="NBINS 32", &
164 default_i_val=64)
165 CALL section_add_keyword(section, keyword)
166 CALL keyword_release(keyword)
167
168 CALL keyword_create( &
169 keyword, __location__, &
170 name="BLOCK_SIZE", &
171 description="Determines the blocking used for the atomic quartet loops. "// &
172 "A proper choice can speedup the calculation. The default (-1) is automatic.", &
173 usage="BLOCK_SIZE 4", &
174 default_i_val=-1)
175 CALL section_add_keyword(section, keyword)
176 CALL keyword_release(keyword)
177
178 NULLIFY (keyword)
179 CALL keyword_create( &
180 keyword, __location__, &
181 name="RANDOMIZE", &
182 description="This flag controls the randomization of the bin assignment to processes. "// &
183 "For highly ordered input structures with a bad load balance, setting "// &
184 "this flag to TRUE might improve.", &
185 usage="RANDOMIZE TRUE", &
186 default_l_val=.false.)
187 CALL section_add_keyword(section, keyword)
188 CALL keyword_release(keyword)
189
190 NULLIFY (print_key)
191 CALL cp_print_key_section_create(print_key, __location__, "PRINT", &
192 description="Controls the printing of info about load balance", &
193 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
194 CALL section_add_subsection(section, print_key)
195
196 CALL keyword_release(keyword)
197 CALL keyword_create(keyword, __location__, &
198 name="LOAD_BALANCE_INFO", &
199 description="Activates the printing of load balance information ", &
200 default_l_val=.false., &
201 lone_keyword_l_val=.true.)
202 CALL section_add_keyword(print_key, keyword)
203 CALL keyword_release(keyword)
204 CALL section_release(print_key)
205
206 END SUBROUTINE create_hf_load_balance_section
207
208! **************************************************************************************************
209!> \brief !****f* input_cp2k_dft/create_hf_potential_section [1.0] *
210!>
211!> creates the input section for the hf potential part
212!> \param section the section to create
213!> \author Manuel Guidon
214! **************************************************************************************************
215 SUBROUTINE create_hf_potential_section(section)
216 TYPE(section_type), POINTER :: section
217
218 TYPE(keyword_type), POINTER :: keyword
219
220 cpassert(.NOT. ASSOCIATED(section))
221 CALL section_create(section, __location__, name="INTERACTION_POTENTIAL", &
222 description="Defines the Coulomb, range-separated, mixed, or truncated interaction "// &
223 "operator used for Hartree-Fock exchange.", &
224 n_keywords=1, n_subsections=0, repeats=.false., &
225 citations=[guidon2008, guidon2009])
226
227 NULLIFY (keyword)
228 CALL keyword_create( &
229 keyword, __location__, &
230 name="POTENTIAL_TYPE", &
231 description="Selects the interaction potential used for Hartree-Fock exchange. "// &
232 "Periodic hybrid calculations commonly use a short-range, truncated, or mixed potential.", &
233 usage="POTENTIAL_TYPE SHORTRANGE", &
234 enum_c_vals=s2a("COULOMB", "SHORTRANGE", "LONGRANGE", "MIX_CL", "GAUSSIAN", &
235 "MIX_LG", "IDENTITY", "TRUNCATED", "MIX_CL_TRUNC"), &
236 enum_i_vals=[do_potential_coulomb, do_potential_short, do_potential_long, &
237 do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, &
238 do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc], &
239 enum_desc=s2a("Coulomb potential: $\frac{1}{r}$", &
240 "Shortrange potential: $\frac{\mathrm{erfc}(\omega \cdot r)}{r}$", &
241 "Longrange potential: $\frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
242 "Mix coulomb and longrange potential: $\frac{1}{r} + \frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
243 "Damped Gaussian potential: $\exp{(-\omega^2 \cdot r^2)}$", &
244 "Mix Gaussian and longrange potential: "// &
245 "$\frac{\mathrm{erf}(\omega \cdot r)}{r} + \exp{(-\omega^2 \cdot r^2)}$", &
246 "Overlap", &
247 "Truncated coulomb potential: if (r &lt; R_c) 1/r else 0", &
248 "Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c"), &
249 default_i_val=do_potential_coulomb)
250 CALL section_add_keyword(section, keyword)
251 CALL keyword_release(keyword)
252
253 NULLIFY (keyword)
254 CALL keyword_create( &
255 keyword, __location__, &
256 name="OMEGA", &
257 description="Parameter $\omega$ for short/longrange interaction", &
258 usage="OMEGA 0.5", &
259 default_r_val=0.0_dp)
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, name="SCALE_COULOMB", &
264 description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
265 "Only valid when doing a mixed potential calculation", &
266 usage="SCALE_COULOMB 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_LONGRANGE", &
271 description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
272 "Only valid when doing a mixed potential calculation", &
273 usage="SCALE_LONGRANGE 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="SCALE_GAUSSIAN", &
278 description="Scales Hartree-Fock contribution arising from a gaussian potential. "// &
279 "Only valid when doing a mixed potential calculation", &
280 usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
285 description="Cutoff radius for the truncated $\frac{1}{r}$ potential or the short-range "// &
286 "$\frac{\mathrm{erfc}(\omega \cdot r)}{r}$ potential. For truncated Coulomb in a "// &
287 "periodic cell, choose a radius compatible with the cell dimensions. The default value "// &
288 "for short-range potentials when this keyword is omitted is solved from "// &
289 "$\frac{\mathrm{erfc}(\omega \cdot r)}{r} = \epsilon_{\mathrm{schwarz}}$ "// &
290 "by Newton-Raphson method, with $\epsilon_{\mathrm{schwarz}}$ set by SCREENING/EPS_SCHWARZ", &
291 usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, & ! default_r_val=10.0_dp,&
292 unit_str="angstrom")
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create( &
297 keyword, __location__, &
298 name="T_C_G_DATA", &
299 description="Location of the file t_c_g.dat that contains the data for the "// &
300 "evaluation of the truncated gamma function ", &
301 usage="T_C_G_DATA /data/t_c_g.dat", &
302 default_c_val="t_c_g.dat")
303 CALL section_add_keyword(section, keyword)
304 CALL keyword_release(keyword)
305
306 END SUBROUTINE create_hf_potential_section
307
308!****f* input_cp2k_dft/create_hf_screening_section [1.0] *
309
310! **************************************************************************************************
311!> \brief creates the input section for the hf screening part
312!> \param section the section to create
313!> \author Manuel Guidon
314! **************************************************************************************************
315 SUBROUTINE create_hf_screening_section(section)
316 TYPE(section_type), POINTER :: section
317
318 TYPE(keyword_type), POINTER :: keyword
319
320 cpassert(.NOT. ASSOCIATED(section))
321 CALL section_create(section, __location__, name="SCREENING", &
322 description="Controls screening thresholds for Hartree-Fock exchange integrals.", &
323 n_keywords=1, n_subsections=0, repeats=.false., &
324 citations=[guidon2008, guidon2009])
325
326 NULLIFY (keyword)
327 CALL keyword_create( &
328 keyword, __location__, &
329 name="EPS_SCHWARZ", &
330 description="Schwarz inequality threshold for screening near-field electronic repulsion integrals. "// &
331 "Tighter values reduce screening error but increase cost.", &
332 usage="EPS_SCHWARZ 1.0E-6", &
333 default_r_val=1.0e-10_dp)
334 CALL section_add_keyword(section, keyword)
335 CALL keyword_release(keyword)
336
337 NULLIFY (keyword)
338 CALL keyword_create( &
339 keyword, __location__, &
340 name="EPS_SCHWARZ_FORCES", &
341 description="Schwarz threshold used for force-related electronic repulsion integrals. "// &
342 "This is approximately the force accuracy and should normally be similar to EPS_SCF. "// &
343 "Default value is 100*EPS_SCHWARZ.", &
344 usage="EPS_SCHWARZ_FORCES 1.0E-5", &
345 default_r_val=1.0e-6_dp)
346 CALL section_add_keyword(section, keyword)
347 CALL keyword_release(keyword)
348
349 NULLIFY (keyword)
350 CALL keyword_create( &
351 keyword, __location__, &
352 name="SCREEN_P_FORCES", &
353 description="Screens the electronic repulsion integrals for the forces "// &
354 "using the density matrix. Will be disabled for the "// &
355 "response part of forces in MP2/RPA/TDDFT. "// &
356 "This results in a significant speedup for large systems, "// &
357 "but might require a somewhat tigher EPS_SCHWARZ_FORCES.", &
358 usage="SCREEN_P_FORCES TRUE", &
359 default_l_val=.true.)
360 CALL section_add_keyword(section, keyword)
361 CALL keyword_release(keyword)
362
363 NULLIFY (keyword)
364 CALL keyword_create(keyword, __location__, name="SCREEN_ON_INITIAL_P", &
365 description="Screen on an initial density matrix. For the first MD step"// &
366 " this matrix must be provided by a Restart File.", &
367 usage="SCREEN_ON_INITIAL_P TRUE", default_l_val=.false.)
368 CALL section_add_keyword(section, keyword)
369 CALL keyword_release(keyword)
370
371 NULLIFY (keyword)
372 CALL keyword_create(keyword, __location__, name="P_SCREEN_CORRECTION_FACTOR", &
373 description="Recalculates integrals on the fly if the actual density matrix is"// &
374 " larger by a given factor than the initial one. If the factor is set"// &
375 " to 0.0_dp, this feature is disabled.", &
376 usage="P_SCREEN_CORRECTION_FACTOR 0.0_dp", default_r_val=0.0_dp)
377 CALL section_add_keyword(section, keyword)
378 CALL keyword_release(keyword)
379
380 END SUBROUTINE create_hf_screening_section
381
382! **************************************************************************************************
383!> \brief creates the input section for the hf-pbc part
384!> \param section the section to create
385!> \author Manuel Guidon
386! **************************************************************************************************
387 SUBROUTINE create_hf_pbc_section(section)
388 TYPE(section_type), POINTER :: section
389
390 TYPE(keyword_type), POINTER :: keyword
391
392 cpassert(.NOT. ASSOCIATED(section))
393 CALL section_create(section, __location__, name="PERIODIC", &
394 description="Sets up periodic boundary condition parameters if requested ", &
395 n_keywords=1, n_subsections=0, repeats=.false., &
396 citations=[guidon2008, guidon2009])
397 NULLIFY (keyword)
398 CALL keyword_create( &
399 keyword, __location__, &
400 name="NUMBER_OF_SHELLS", &
401 description="Number of shells taken into account for periodicity. "// &
402 "By default, cp2k tries to automatically evaluate this number. "// &
403 "This algorithm might be to conservative, resulting in some overhead. "// &
404 "You can try to adjust this number in order to make a calculation cheaper. ", &
405 usage="NUMBER_OF_SHELLS 2", &
406 default_i_val=-1)
407 CALL section_add_keyword(section, keyword)
408 CALL keyword_release(keyword)
409
410 END SUBROUTINE create_hf_pbc_section
411
412! **************************************************************************************************
413!> \brief creates the input section for the hf-memory part
414!> \param section the section to create
415!> \author Manuel Guidon
416! **************************************************************************************************
417 SUBROUTINE create_hf_memory_section(section)
418 TYPE(section_type), POINTER :: section
419
420 TYPE(keyword_type), POINTER :: keyword
421
422 cpassert(.NOT. ASSOCIATED(section))
423 CALL section_create(section, __location__, name="MEMORY", &
424 description="Sets up memory parameters for the storage of the ERI's if requested ", &
425 n_keywords=1, n_subsections=0, repeats=.false., &
426 citations=[guidon2008])
427 NULLIFY (keyword)
428 CALL keyword_create( &
429 keyword, __location__, &
430 name="EPS_STORAGE_SCALING", &
431 variants=["EPS_STORAGE"], &
432 description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// &
433 "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", &
434 usage="EPS_STORAGE 1.0E-2", &
435 default_r_val=1.0e0_dp)
436 CALL section_add_keyword(section, keyword)
437 CALL keyword_release(keyword)
438
439 CALL keyword_create( &
440 keyword, __location__, &
441 name="MAX_MEMORY", &
442 description="Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. "// &
443 "All temporary buffers and helper arrays are subtracted from this number. "// &
444 "What remains will be used for storage of integrals. NOTE: This number "// &
445 "is assumed to represent the memory available to one MPI process. "// &
446 "When running a threaded version, cp2k automatically takes care of "// &
447 "distributing the memory among all the threads within a process.", &
448 usage="MAX_MEMORY 256", &
449 default_i_val=512)
450 CALL section_add_keyword(section, keyword)
451 CALL keyword_release(keyword)
452
453 CALL keyword_create( &
454 keyword, __location__, &
455 name="STORAGE_LOCATION", &
456 description="Loaction where ERI's are stored if MAX_DISK_SPACE /=0 "// &
457 "Expects a path to a directory. ", &
458 usage="STORAGE_LOCATION /data/scratch", &
459 default_c_val=".")
460 CALL section_add_keyword(section, keyword)
461 CALL keyword_release(keyword)
462
463 CALL keyword_create( &
464 keyword, __location__, &
465 name="MAX_DISK_SPACE", &
466 description="Defines the maximum amount of disk space [MiB] used to store precomputed "// &
467 "compressed four-center integrals. If 0, nothing is stored to disk", &
468 usage="MAX_DISK_SPACE 256", &
469 default_i_val=0)
470 CALL section_add_keyword(section, keyword)
471 CALL keyword_release(keyword)
472
473 CALL keyword_create(keyword, __location__, name="TREAT_FORCES_IN_CORE", &
474 description="Determines whether the derivative ERI's should be stored to RAM or not. "// &
475 "Only meaningful when performing Ehrenfest MD. "// &
476 "Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.", &
477 usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.false.)
478 CALL section_add_keyword(section, keyword)
479 CALL keyword_release(keyword)
480
481 END SUBROUTINE create_hf_memory_section
482
483! **************************************************************************************************
484!> \brief ...
485!> \param section ...
486! **************************************************************************************************
487 SUBROUTINE create_hf_ri_section(section)
488 TYPE(section_type), POINTER :: section
489
490 TYPE(keyword_type), POINTER :: keyword
491 TYPE(section_type), POINTER :: print_key, subsection
492
493 NULLIFY (keyword, print_key, subsection)
494
495 cpassert(.NOT. ASSOCIATED(section))
496 CALL section_create(section, __location__, name="RI", &
497 description="Parameters for RI methods in HFX, including RI-HFXk with "// &
498 "k-point sampling. All keywords relevant to RI-HFXk have an "// &
499 "alias starting with KP_")
500
501 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
502 description="controls the activation of RI", &
503 usage="&RI T", &
504 default_l_val=.false., &
505 lone_keyword_l_val=.true.)
506 CALL section_add_keyword(section, keyword)
507 CALL keyword_release(keyword)
508
509 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
510 description="Filter threshold for DBT tensor contraction.", &
511 variants=["KP_EPS_FILTER"], &
512 default_r_val=1.0e-09_dp)
513 CALL section_add_keyword(section, keyword)
514 CALL keyword_release(keyword)
515
516 CALL keyword_create(keyword, __location__, name="EPS_FILTER_2C", &
517 description="Filter threshold for 2c integrals. Default should be kept.", &
518 default_r_val=1.0e-12_dp)
519 CALL section_add_keyword(section, keyword)
520 CALL keyword_release(keyword)
521
522 CALL keyword_create(keyword, __location__, &
523 name="EPS_STORAGE_SCALING", &
524 description="Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold "// &
525 "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
526 default_r_val=0.01_dp)
527 CALL section_add_keyword(section, keyword)
528 CALL keyword_release(keyword)
529
530 CALL keyword_create(keyword, __location__, name="EPS_FILTER_MO", &
531 description="Filter threshold for contraction of 3-center integrals with MOs. "// &
532 "Default should be kept.", &
533 default_r_val=1.0e-12_dp)
534 CALL section_add_keyword(section, keyword)
535 CALL keyword_release(keyword)
536
537 CALL keyword_create(keyword, __location__, name="OMEGA", &
538 description="The range parameter for the short range operator (in 1/a0). "// &
539 "Default is OMEGA from INTERACTION_POTENTIAL. ", &
540 variants=["KP_OMEGA"], &
541 default_r_val=0.0_dp, &
542 repeats=.false.)
543 CALL section_add_keyword(section, keyword)
544 CALL keyword_release(keyword)
545
546 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
547 description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
548 "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
549 variants=["KP_CUTOFF_RADIUS"], &
550 default_r_val=0.0_dp, &
551 repeats=.false., &
552 unit_str="angstrom")
553 CALL section_add_keyword(section, keyword)
554 CALL keyword_release(keyword)
555
556 CALL keyword_create(keyword, __location__, name="SCALE_COULOMB", &
557 description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
558 "Only valid when doing a mixed potential calculation. "// &
559 "Default is SCALE_COULOMB from INTERACTION_POTENTIAL", &
560 usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
561 CALL section_add_keyword(section, keyword)
562 CALL keyword_release(keyword)
563
564 CALL keyword_create(keyword, __location__, name="SCALE_LONGRANGE", &
565 description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
566 "Only valid when doing a mixed potential calculation. "// &
567 "Default if SCALE_LONGRANGE from INTERACTION_POTENTIAL", &
568 usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
569 CALL section_add_keyword(section, keyword)
570 CALL keyword_release(keyword)
571
572 CALL keyword_create(keyword, __location__, name="KP_NGROUPS", &
573 description="The number of MPI subgroup that work in parallel during the SCF. "// &
574 "The default value is 1. Using N subgroups should speed up the "// &
575 "calculation by a factor ~N, at the cost of N times more memory usage.", &
576 variants=["NGROUPS"], &
577 usage="KP_NGROUPS {int}", &
578 repeats=.false., &
579 default_i_val=1)
580 CALL section_add_keyword(section, keyword)
581 CALL keyword_release(keyword)
582
583 CALL keyword_create(keyword, __location__, name="KP_USE_DELTA_P", &
584 description="This kweyword controls whether the KS matrix at each SCF cycle "// &
585 "is built by adding the contribution of the denisty difference (wrt to previous step) "// &
586 "to the KS matrix of the previous step. As the SCF converges, the density fluctuations "// &
587 "get smaller and sparsity increases, leading to faster SCF steps. Not always "// &
588 "numerically stable => turn off if SCF struggles to converge.", &
589 variants=s2a("USE_DELTA_P", "KP_USE_P_DIFF", "USE_P_DIFF"), &
590 usage="KP_USE_DELTA_P {logical}", &
591 repeats=.false., &
592 default_l_val=.true.)
593 CALL section_add_keyword(section, keyword)
594 CALL keyword_release(keyword)
595
596 CALL keyword_create(keyword, __location__, name="KP_STACK_SIZE", &
597 description="When doing contraction over periodic cells of the type: "// &
598 "T_mu^a,nu^b,P^c = (mu^a nu^b | Q^d) * (Q^d | P^c), with "// &
599 "a,b,c,d labeling cells, there are in principle Ncells "// &
600 "contractions taking place. Because a smaller number of "// &
601 "contractions involving larger tensors is more efficient, "// &
602 "the tensors can be stacked along the d direction. STCK_SIZE "// &
603 "controls the size of this stack. Larger stacks are more efficient, "// &
604 "but required more memory.", &
605 variants=["STACK_SIZE"], &
606 usage="KP_STACK_SIZE {int}", &
607 repeats=.false., &
608 default_i_val=16)
609 CALL section_add_keyword(section, keyword)
610 CALL keyword_release(keyword)
611
612 CALL keyword_create(keyword, __location__, name="KP_RI_BUMP_FACTOR", &
613 variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
614 description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
615 "All basis elements within that radius contribute with full weight. "// &
616 "All basis elements beyond that radius have decaying weight, from "// &
617 "1 at the bump radius, to zero at the RI extension radius. The "// &
618 "bump radius is calculated as a fraction of the RI extension radius: "// &
619 "bump radius = KP_RI_NUMP_FACTOR * RI extension radius", &
620 default_r_val=0.85_dp, &
621 repeats=.false.)
622 CALL section_add_keyword(section, keyword)
623 CALL keyword_release(keyword)
624
625 CALL keyword_create(keyword, __location__, name="RI_METRIC", &
626 description="The type of RI operator. "// &
627 "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// &
628 "The standard "// &
629 "Coulomb operator cannot be used in periodic systems.", &
630 usage="RI_METRIC {string}", &
631 repeats=.false., &
632 variants=["KP_RI_METRIC"], &
633 default_i_val=0, &
634 enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
635 enum_desc=s2a("Same as HFX operator", &
636 "Standard Coulomb operator: 1/r", &
637 "Overlap", &
638 "Truncated Coulomb operator: 1/r if (r<R_c), 0 otherwise ", &
639 "Short range: erfc(omega*r)/r"), &
640 enum_i_vals=[0, do_potential_coulomb, do_potential_id, do_potential_truncated, &
641 do_potential_short])
642 CALL section_add_keyword(section, keyword)
643 CALL keyword_release(keyword)
644
645 CALL keyword_create(keyword, __location__, name="2C_MATRIX_FUNCTIONS", &
646 description="Methods for matrix inverse and matrix square root.", &
647 default_i_val=hfx_ri_do_2c_cholesky, &
648 enum_c_vals=s2a("DIAG", "CHOLESKY", "ITER"), &
649 enum_desc=s2a("Diagonalization with eigenvalue quenching: stable", &
650 "Cholesky: not stable in case of ill-conditioned RI basis", &
651 "Iterative algorithms: linear scaling "// &
652 "Hotelling's method for inverse and Newton-Schulz iteration for matrix square root"), &
653 enum_i_vals=[hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter])
654 CALL section_add_keyword(section, keyword)
655 CALL keyword_release(keyword)
656
657 CALL keyword_create(keyword, __location__, name="EPS_EIGVAL", &
658 description="Throw away linear combinations of RI basis functions with a small eigenvalue, "// &
659 "this is applied only if 2C_MATRIX_FUNCTIONS DIAG", &
660 default_r_val=1.0e-7_dp)
661 CALL section_add_keyword(section, keyword)
662 CALL keyword_release(keyword)
663
664 CALL keyword_create(keyword, __location__, name="CHECK_2C_MATRIX", &
665 description="Report accuracy for the inverse/sqrt of the 2-center integral matrix.", &
666 default_l_val=.false., lone_keyword_l_val=.true.)
667 CALL section_add_keyword(section, keyword)
668 CALL keyword_release(keyword)
669
670 CALL keyword_create( &
671 keyword, __location__, &
672 name="CALC_COND_NUM", &
673 variants=["CALC_CONDITION_NUMBER"], &
674 description="Calculate the condition number of integral matrices.", &
675 usage="CALC_COND_NUM", &
676 default_l_val=.false., &
677 lone_keyword_l_val=.true.)
678 CALL section_add_keyword(section, keyword)
679 CALL keyword_release(keyword)
680
681 CALL keyword_create(keyword, __location__, name="SQRT_ORDER", &
682 description="Order of the iteration method for the calculation of "// &
683 "the sqrt of 2-center integral matrix.", &
684 default_i_val=3)
685 CALL section_add_keyword(section, keyword)
686 CALL keyword_release(keyword)
687
688 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
689 description="Threshold used for lanczos estimates.", &
690 default_r_val=1.0e-3_dp)
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="EPS_PGF_ORB", &
695 description="Sets precision of the integral tensors.", &
696 variants=["KP_EPS_PGF_ORB"], &
697 default_r_val=1.0e-5_dp)
698 CALL section_add_keyword(section, keyword)
699 CALL keyword_release(keyword)
700
701 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
702 description="Maximum number of lanczos iterations.", &
703 usage="MAX_ITER_LANCZOS ", default_i_val=500)
704 CALL section_add_keyword(section, keyword)
705 CALL keyword_release(keyword)
706
707 CALL keyword_create(keyword, __location__, name="RI_FLAVOR", &
708 description="Flavor of RI: how to contract 3-center integrals", &
709 enum_c_vals=s2a("MO", "RHO"), &
710 enum_desc=s2a("with MO coefficients", "with density matrix"), &
711 enum_i_vals=[ri_mo, ri_pmat], &
712 default_i_val=ri_pmat)
713 CALL section_add_keyword(section, keyword)
714 CALL keyword_release(keyword)
715
716 CALL keyword_create(keyword, __location__, name="MIN_BLOCK_SIZE", &
717 description="Minimum tensor block size.", &
718 default_i_val=4)
719 CALL section_add_keyword(section, keyword)
720 CALL keyword_release(keyword)
721
722 CALL keyword_create(keyword, __location__, name="MAX_BLOCK_SIZE_MO", &
723 description="Maximum tensor block size for MOs.", &
724 default_i_val=64)
725 CALL section_add_keyword(section, keyword)
726 CALL keyword_release(keyword)
727
728 CALL keyword_create(keyword, __location__, name="MEMORY_CUT", &
729 description="Memory reduction factor. This keyword controls the batching of tensor "// &
730 "contractions into smaller, more manageable chunks. The details vary "// &
731 "depending on the RI_FLAVOR.", &
732 default_i_val=3)
733 CALL section_add_keyword(section, keyword)
734 CALL keyword_release(keyword)
735
736 CALL keyword_create(keyword, __location__, name="FLAVOR_SWITCH_MEMORY_CUT", &
737 description="Memory reduction factor to be applied upon RI_FLAVOR switching "// &
738 "from MO to RHO. The RHO flavor typically requires more memory, "// &
739 "and depending on the ressources available, a higher MEMORY_CUT.", &
740 default_i_val=3)
741 CALL section_add_keyword(section, keyword)
742 CALL keyword_release(keyword)
743
744 CALL section_create(subsection, __location__, name="PRINT", &
745 description="Section of possible print options in the RI-HFX code.", &
746 n_keywords=0, n_subsections=1, repeats=.false.)
747
748 CALL keyword_create(keyword, __location__, name="KP_RI_PROGRESS_BAR", &
749 variants=s2a("PROGRESS_BAR", "PROGRESS", "KP_PROGRESS", "KP_PROGRESS_BAR"), &
750 description="Whether a progress bar for individual SCF steps should be printed. "// &
751 "In RI-HFXk, an expensive triple loop runs over periodic images and "// &
752 "atomic pairs. This printing option tracks the progress of this loop "// &
753 "in real time. Note that some work also takes place before the loop "// &
754 "starts, and the time spent doing it depends on the value of "// &
755 "KP_STACK_SIZE (larger = faster, but more memory used).", &
756 default_l_val=.false., lone_keyword_l_val=.true.)
757 CALL section_add_keyword(subsection, keyword)
758 CALL keyword_release(keyword)
759
760 !TODO: add a incentive to restart from GGA calculation? Test that it improves things
761 CALL keyword_create(keyword, __location__, name="KP_RI_MEMORY_ESTIMATE", &
762 variants=s2a("MEMORY_ESTIMATE"), &
763 description="Calculate and print a rough upper bound estimate of the memory "// &
764 "required to run a RI-HFXk ENERGY calculation. Note that a fair "// &
765 "amount of computing must take place before this estimate can be "// &
766 "produced. If the calculation runs out of memory beforehand, "// &
767 "use more resources, or change the value of memory related keywords "// &
768 "(e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). "// &
769 "The estimate is more accurate when restarting from a (GGA) wavefunction. "// &
770 "Calculations involving forces will require more memory than this estimate.", &
771 default_l_val=.false., lone_keyword_l_val=.true.)
772 CALL section_add_keyword(subsection, keyword)
773 CALL keyword_release(keyword)
774
775 CALL cp_print_key_section_create(print_key, __location__, "RI_INFO", &
776 description="Controls the printing of DBCSR tensor log in RI HFX.", &
777 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
778 CALL section_add_subsection(subsection, print_key)
779 CALL section_release(print_key)
780
781 CALL cp_print_key_section_create(print_key, __location__, "RI_DENSITY_COEFFS", &
782 description="Controls the printing of the projection of the elecontric "// &
783 "density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), "// &
784 "where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC", &
785 print_level=high_print_level, filename="RI_DENSITY_COEFFS", &
786 common_iter_levels=3)
787
788 CALL keyword_create(keyword, __location__, name="MULTIPLY_BY_RI_2C_INTEGRALS", &
789 variants=s2a("MULT_BY_RI", "MULT_BY_S", "MULT_BY_RI_INTS"), &
790 description="Whether the RI density coefficients to be printed should "// &
791 "be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. "// &
792 "Not compatible with the SKIP_RI_METRIC keyword.", &
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="SKIP_RI_METRIC", &
798 variants=s2a("SKIP_INVERSE", "SKIP_2C_INTS", "SKIP_2C_INTEGRALS"), &
799 description="Skip the calculation, inversion, and contraction of the 2-center RI "// &
800 "metric integrals. The printed coefficients are only the contraction of the "// &
801 "density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) "// &
802 "Allows for memory savings when printing the RI density coefficients.", &
803 default_l_val=.false., lone_keyword_l_val=.true.)
804 CALL section_add_keyword(print_key, keyword)
805 CALL keyword_release(keyword)
806
807 CALL keyword_create(keyword, __location__, name="FILE_FORMAT", &
808 description="Format of file containing density fitting coefficients: "// &
809 "BASIC(default)-original format; EXTENDED-format with basis set info.", &
810 default_c_val="BASIC")
811 CALL section_add_keyword(print_key, keyword)
812 CALL keyword_release(keyword)
813
814 CALL section_add_subsection(subsection, print_key)
815 CALL section_release(print_key)
816
817 CALL cp_print_key_section_create(print_key, __location__, "RI_METRIC_2C_INTS", &
818 description="Controls the printing of RI 2-center integrals for the "// &
819 "HFX potential.", &
820 print_level=high_print_level, filename="RI_2C_INTS", &
821 common_iter_levels=3)
822 CALL section_add_subsection(subsection, print_key)
823 CALL section_release(print_key)
824
825 CALL section_add_subsection(section, subsection)
826 CALL section_release(subsection)
827
828 END SUBROUTINE create_hf_ri_section
829
830 ! ACE Keyword section
831
832 SUBROUTINE create_hf_ace_section(section)
833 TYPE(section_type), POINTER :: section
834
835 TYPE(keyword_type), POINTER :: keyword
836
837 cpassert(.NOT. ASSOCIATED(section))
838 CALL section_create(section, __location__, &
839 name="ACE", &
840 description="Parameters for the Adaptively Compressed Exchange (ACE) "// &
841 "operator. ACE replaces the full exchange matrix with a "// &
842 "low-rank projector K_ACE = -W*W^T after an initial "// &
843 "full HFX build, reducing cost of subsequent SCF steps. "// &
844 "NOTE: ACE requires diagonalization-based SCF. "// &
845 "It is incompatible with orbital transformation (OT) methods "// &
846 "because OT does not construct MO coefficients.", &
847 n_keywords=2, &
848 n_subsections=0, &
849 repeats=.false., &
850 citations=[lin2016ace])
851
852 NULLIFY (keyword)
853
854 ! --- ACTIVE ---
855 CALL keyword_create(keyword, __location__, &
856 name="ACTIVE", &
857 description="Enable the ACE approximation for HFX. "// &
858 "When .TRUE., the exchange matrix is replaced by "// &
859 "the ACE projector after the first full build.", &
860 usage="ACTIVE .TRUE.", &
861 default_l_val=.false., &
862 lone_keyword_l_val=.true.)
863 CALL section_add_keyword(section, keyword)
864 CALL keyword_release(keyword)
865
866 ! --- REBUILD_FREQUENCY ---
867 CALL keyword_create(keyword, __location__, &
868 name="REBUILD_FREQUENCY", &
869 description="Rebuild the ACE projectors W every N SCF steps. "// &
870 "N=1 means rebuild every step (identical to full HFX, "// &
871 "use for testing only). N=10-20 is typical for production. "// &
872 "Projectors are always rebuilt when the structure changes.", &
873 usage="REBUILD_FREQUENCY 20", &
874 default_i_val=20)
875 CALL section_add_keyword(section, keyword)
876 CALL keyword_release(keyword)
877
878 END SUBROUTINE create_hf_ace_section
879
880END 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
bibliography::lin2016ace
integer, save, public lin2016ace
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:859
input_constants::hfx_ri_do_2c_diag
integer, parameter, public hfx_ri_do_2c_diag
Definition input_constants.F:859
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:127
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:833
input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:833
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:833
input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:833
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:833
input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:859
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:833
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:159
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:833
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:833
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:833
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:45
input_cp2k_hfx::ri_mo
integer, parameter, public ri_mo
Definition input_cp2k_hfx.F:45
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:57
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