Line data Source code
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 : ! **************************************************************************************************
14 : MODULE 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, hfx_library_is_both, hfx_library_is_libGint, &
27 : hfx_library_is_libint
28 : USE input_keyword_types, ONLY: keyword_create, &
29 : keyword_release, &
30 : keyword_type
31 : USE input_section_types, ONLY: section_add_keyword, &
32 : section_add_subsection, &
33 : section_create, &
34 : section_release, &
35 : section_type
36 : USE input_val_types, ONLY: real_t
37 : USE kinds, ONLY: dp
38 : USE string_utilities, ONLY: s2a
39 :
40 : #include "./base/base_uses.f90"
41 :
42 : IMPLICIT NONE
43 : PRIVATE
44 :
45 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
46 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_hfx'
47 : INTEGER, PARAMETER, PUBLIC :: ri_mo = 1, ri_pmat = 2
48 :
49 : PUBLIC :: create_hfx_section
50 :
51 : CONTAINS
52 :
53 : ! **************************************************************************************************
54 : !> \brief creates the input section for the hf part
55 : !> \param section the section to create
56 : !> \author Manuel Guidon
57 : ! **************************************************************************************************
58 249552 : SUBROUTINE create_hfx_section(section)
59 : TYPE(section_type), POINTER :: section
60 :
61 : TYPE(keyword_type), POINTER :: keyword
62 : TYPE(section_type), POINTER :: print_key, subsection
63 :
64 249552 : CPASSERT(.NOT. ASSOCIATED(section))
65 : CALL section_create(section, __LOCATION__, name="HF", &
66 : description="Controls Hartree-Fock exchange for hybrid DFT, Hartree-Fock, "// &
67 : "and related post-Hartree-Fock workflows.", &
68 : n_keywords=5, n_subsections=2, repeats=.TRUE., &
69 748656 : citations=[Guidon2008, Guidon2009])
70 :
71 249552 : NULLIFY (keyword, print_key, subsection)
72 :
73 : CALL keyword_create(keyword, __LOCATION__, name="FRACTION", &
74 : description="Fraction of Hartree-Fock exchange to add to the total energy. "// &
75 : "1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. "// &
76 : "NOTE: In a mixed potential calculation this should be set to 1.0, otherwise "// &
77 : "all parts are multiplied with this factor. ", &
78 249552 : usage="FRACTION 1.0", default_r_val=1.0_dp)
79 249552 : CALL section_add_keyword(section, keyword)
80 249552 : CALL keyword_release(keyword)
81 :
82 : CALL keyword_create(keyword, __LOCATION__, name="TREAT_LSD_IN_CORE", &
83 : description="Determines how spin densities are taken into account. "// &
84 : "If true, the beta spin density is included via a second in core call. "// &
85 : "If false, alpha and beta spins are done in one shot ", &
86 249552 : usage="TREAT_LSD_IN_CORE TRUE", default_l_val=.FALSE.)
87 249552 : CALL section_add_keyword(section, keyword)
88 249552 : CALL keyword_release(keyword)
89 :
90 : CALL keyword_create( &
91 : keyword, __LOCATION__, &
92 : name="HFX_LIBRARY", &
93 : description="Which library should be used in the calculation of the HF exchange "// &
94 : "(Libint (cpu, default), libGint(gpu, cuda), both(debug,temporary)", &
95 : usage="HFX_LIBRARY libGint", &
96 : enum_c_vals=s2a("libint", "libGint", "both"), &
97 : enum_i_vals=[hfx_library_is_libint, hfx_library_is_libGint, hfx_library_is_both], &
98 : enum_desc=s2a("libint: use the libint library to compute the 2 electron integrals for HFX/r", &
99 : "libGint: use the libGint library to accelerate the calculation of the HF "// &
100 : "exchange on (cuda) GPUs /r", &
101 : "both: temporary debug option, will run both libint and libGint and "// &
102 : "check if the fock matrix is within tolerance"), &
103 249552 : default_i_val=hfx_library_is_libint)
104 249552 : CALL section_add_keyword(section, keyword)
105 249552 : CALL keyword_release(keyword)
106 :
107 : CALL keyword_create(keyword, __LOCATION__, name="PW_HFX", &
108 : description="Compute the Hartree-Fock energy also in the plane wave basis. "// &
109 : "The value is ignored, and intended for debugging only.", &
110 249552 : usage="PW_HFX FALSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
111 249552 : CALL section_add_keyword(section, keyword)
112 249552 : CALL keyword_release(keyword)
113 :
114 : CALL keyword_create(keyword, __LOCATION__, name="PW_HFX_BLOCKSIZE", &
115 : description="Improve the performance of pw_hfx at the cost of some additional memory "// &
116 : "by storing the realspace representation of PW_HFX_BLOCKSIZE states.", &
117 249552 : usage="PW_HFX_BLOCKSIZE 20", default_i_val=20)
118 249552 : CALL section_add_keyword(section, keyword)
119 249552 : CALL keyword_release(keyword)
120 :
121 249552 : NULLIFY (print_key)
122 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HF_INFO", &
123 : description="Controls the printing basic info about hf method", &
124 249552 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
125 249552 : CALL section_add_subsection(section, print_key)
126 249552 : CALL section_release(print_key)
127 :
128 249552 : CALL create_hf_pbc_section(subsection)
129 249552 : CALL section_add_subsection(section, subsection)
130 249552 : CALL section_release(subsection)
131 :
132 249552 : CALL create_hf_screening_section(subsection)
133 249552 : CALL section_add_subsection(section, subsection)
134 249552 : CALL section_release(subsection)
135 :
136 249552 : CALL create_hf_potential_section(subsection)
137 249552 : CALL section_add_subsection(section, subsection)
138 249552 : CALL section_release(subsection)
139 :
140 249552 : CALL create_hf_load_balance_section(subsection)
141 249552 : CALL section_add_subsection(section, subsection)
142 249552 : CALL section_release(subsection)
143 :
144 249552 : CALL create_hf_memory_section(subsection)
145 249552 : CALL section_add_subsection(section, subsection)
146 249552 : CALL section_release(subsection)
147 :
148 249552 : CALL create_hf_ri_section(subsection)
149 249552 : CALL section_add_subsection(section, subsection)
150 249552 : CALL section_release(subsection)
151 :
152 249552 : CALL create_hf_ace_section(subsection)
153 249552 : CALL section_add_subsection(section, subsection)
154 249552 : CALL section_release(subsection)
155 :
156 249552 : END SUBROUTINE create_hfx_section
157 :
158 : ! **************************************************************************************************
159 : !> \brief !****f* input_cp2k_dft/create_hf_load_balance_section [1.0] *
160 : !>
161 : !> creates the input section for the hf potential part
162 : !> \param section the section to create
163 : !> \author Manuel Guidon
164 : ! **************************************************************************************************
165 249552 : SUBROUTINE create_hf_load_balance_section(section)
166 : TYPE(section_type), POINTER :: section
167 :
168 : TYPE(keyword_type), POINTER :: keyword
169 : TYPE(section_type), POINTER :: print_key
170 :
171 249552 : CPASSERT(.NOT. ASSOCIATED(section))
172 : CALL section_create(section, __LOCATION__, name="LOAD_BALANCE", &
173 : description="Parameters influencing the load balancing of the HF", &
174 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
175 499104 : citations=[guidon2008])
176 :
177 249552 : NULLIFY (keyword)
178 : CALL keyword_create( &
179 : keyword, __LOCATION__, &
180 : name="NBINS", &
181 : description="Number of bins per process used to group atom quartets.", &
182 : usage="NBINS 32", &
183 249552 : default_i_val=64)
184 249552 : CALL section_add_keyword(section, keyword)
185 249552 : CALL keyword_release(keyword)
186 :
187 : CALL keyword_create( &
188 : keyword, __LOCATION__, &
189 : name="BLOCK_SIZE", &
190 : description="Determines the blocking used for the atomic quartet loops. "// &
191 : "A proper choice can speedup the calculation. The default (-1) is automatic.", &
192 : usage="BLOCK_SIZE 4", &
193 249552 : default_i_val=-1)
194 249552 : CALL section_add_keyword(section, keyword)
195 249552 : CALL keyword_release(keyword)
196 :
197 249552 : NULLIFY (keyword)
198 : CALL keyword_create( &
199 : keyword, __LOCATION__, &
200 : name="RANDOMIZE", &
201 : description="This flag controls the randomization of the bin assignment to processes. "// &
202 : "For highly ordered input structures with a bad load balance, setting "// &
203 : "this flag to TRUE might improve.", &
204 : usage="RANDOMIZE TRUE", &
205 249552 : default_l_val=.FALSE.)
206 249552 : CALL section_add_keyword(section, keyword)
207 249552 : CALL keyword_release(keyword)
208 :
209 249552 : NULLIFY (print_key)
210 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", &
211 : description="Controls the printing of info about load balance", &
212 249552 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
213 249552 : CALL section_add_subsection(section, print_key)
214 :
215 249552 : CALL keyword_release(keyword)
216 : CALL keyword_create(keyword, __LOCATION__, &
217 : name="LOAD_BALANCE_INFO", &
218 : description="Activates the printing of load balance information ", &
219 : default_l_val=.FALSE., &
220 249552 : lone_keyword_l_val=.TRUE.)
221 249552 : CALL section_add_keyword(print_key, keyword)
222 249552 : CALL keyword_release(keyword)
223 249552 : CALL section_release(print_key)
224 :
225 249552 : END SUBROUTINE create_hf_load_balance_section
226 :
227 : ! **************************************************************************************************
228 : !> \brief !****f* input_cp2k_dft/create_hf_potential_section [1.0] *
229 : !>
230 : !> creates the input section for the hf potential part
231 : !> \param section the section to create
232 : !> \author Manuel Guidon
233 : ! **************************************************************************************************
234 249552 : SUBROUTINE create_hf_potential_section(section)
235 : TYPE(section_type), POINTER :: section
236 :
237 : TYPE(keyword_type), POINTER :: keyword
238 :
239 249552 : CPASSERT(.NOT. ASSOCIATED(section))
240 : CALL section_create(section, __LOCATION__, name="INTERACTION_POTENTIAL", &
241 : description="Defines the Coulomb, range-separated, mixed, or truncated interaction "// &
242 : "operator used for Hartree-Fock exchange.", &
243 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
244 748656 : citations=[guidon2008, guidon2009])
245 :
246 249552 : NULLIFY (keyword)
247 : CALL keyword_create( &
248 : keyword, __LOCATION__, &
249 : name="POTENTIAL_TYPE", &
250 : description="Selects the interaction potential used for Hartree-Fock exchange. "// &
251 : "Periodic hybrid calculations commonly use a short-range, truncated, or mixed potential.", &
252 : usage="POTENTIAL_TYPE SHORTRANGE", &
253 : enum_c_vals=s2a("COULOMB", "SHORTRANGE", "LONGRANGE", "MIX_CL", "GAUSSIAN", &
254 : "MIX_LG", "IDENTITY", "TRUNCATED", "MIX_CL_TRUNC"), &
255 : enum_i_vals=[do_potential_coulomb, do_potential_short, do_potential_long, &
256 : do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, &
257 : do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc], &
258 : enum_desc=s2a("Coulomb potential: $\frac{1}{r}$", &
259 : "Shortrange potential: $\frac{\mathrm{erfc}(\omega \cdot r)}{r}$", &
260 : "Longrange potential: $\frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
261 : "Mix coulomb and longrange potential: $\frac{1}{r} + \frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
262 : "Damped Gaussian potential: $\exp{(-\omega^2 \cdot r^2)}$", &
263 : "Mix Gaussian and longrange potential: "// &
264 : "$\frac{\mathrm{erf}(\omega \cdot r)}{r} + \exp{(-\omega^2 \cdot r^2)}$", &
265 : "Overlap", &
266 : "Truncated coulomb potential: if (r < R_c) 1/r else 0", &
267 : "Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c"), &
268 249552 : default_i_val=do_potential_coulomb)
269 249552 : CALL section_add_keyword(section, keyword)
270 249552 : CALL keyword_release(keyword)
271 :
272 249552 : NULLIFY (keyword)
273 : CALL keyword_create( &
274 : keyword, __LOCATION__, &
275 : name="OMEGA", &
276 : description="Parameter $\omega$ for short/longrange interaction", &
277 : usage="OMEGA 0.5", &
278 249552 : default_r_val=0.0_dp)
279 249552 : CALL section_add_keyword(section, keyword)
280 249552 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
283 : description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
284 : "Only valid when doing a mixed potential calculation", &
285 249552 : usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
286 249552 : CALL section_add_keyword(section, keyword)
287 249552 : CALL keyword_release(keyword)
288 :
289 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
290 : description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
291 : "Only valid when doing a mixed potential calculation", &
292 249552 : usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
293 249552 : CALL section_add_keyword(section, keyword)
294 249552 : CALL keyword_release(keyword)
295 :
296 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_GAUSSIAN", &
297 : description="Scales Hartree-Fock contribution arising from a gaussian potential. "// &
298 : "Only valid when doing a mixed potential calculation", &
299 249552 : usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
300 249552 : CALL section_add_keyword(section, keyword)
301 249552 : CALL keyword_release(keyword)
302 :
303 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
304 : description="Cutoff radius for the truncated $\frac{1}{r}$ potential or the short-range "// &
305 : "$\frac{\mathrm{erfc}(\omega \cdot r)}{r}$ potential. For truncated Coulomb in a "// &
306 : "periodic cell, choose a radius compatible with the cell dimensions. The default value "// &
307 : "for short-range potentials when this keyword is omitted is solved from "// &
308 : "$\frac{\mathrm{erfc}(\omega \cdot r)}{r} = \epsilon_{\mathrm{schwarz}}$ "// &
309 : "by Newton-Raphson method, with $\epsilon_{\mathrm{schwarz}}$ set by SCREENING/EPS_SCHWARZ", &
310 : usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, & ! default_r_val=10.0_dp,&
311 249552 : unit_str="angstrom")
312 249552 : CALL section_add_keyword(section, keyword)
313 249552 : CALL keyword_release(keyword)
314 :
315 : CALL keyword_create( &
316 : keyword, __LOCATION__, &
317 : name="T_C_G_DATA", &
318 : description="Location of the file t_c_g.dat that contains the data for the "// &
319 : "evaluation of the truncated gamma function ", &
320 : usage="T_C_G_DATA /data/t_c_g.dat", &
321 249552 : default_c_val="t_c_g.dat")
322 249552 : CALL section_add_keyword(section, keyword)
323 249552 : CALL keyword_release(keyword)
324 :
325 249552 : END SUBROUTINE create_hf_potential_section
326 :
327 : !****f* input_cp2k_dft/create_hf_screening_section [1.0] *
328 :
329 : ! **************************************************************************************************
330 : !> \brief creates the input section for the hf screening part
331 : !> \param section the section to create
332 : !> \author Manuel Guidon
333 : ! **************************************************************************************************
334 249552 : SUBROUTINE create_hf_screening_section(section)
335 : TYPE(section_type), POINTER :: section
336 :
337 : TYPE(keyword_type), POINTER :: keyword
338 :
339 249552 : CPASSERT(.NOT. ASSOCIATED(section))
340 : CALL section_create(section, __LOCATION__, name="SCREENING", &
341 : description="Controls screening thresholds for Hartree-Fock exchange integrals.", &
342 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
343 748656 : citations=[guidon2008, guidon2009])
344 :
345 249552 : NULLIFY (keyword)
346 : CALL keyword_create( &
347 : keyword, __LOCATION__, &
348 : name="EPS_SCHWARZ", &
349 : description="Schwarz inequality threshold for screening near-field electronic repulsion integrals. "// &
350 : "Tighter values reduce screening error but increase cost.", &
351 : usage="EPS_SCHWARZ 1.0E-6", &
352 249552 : default_r_val=1.0E-10_dp)
353 249552 : CALL section_add_keyword(section, keyword)
354 249552 : CALL keyword_release(keyword)
355 :
356 249552 : NULLIFY (keyword)
357 : CALL keyword_create( &
358 : keyword, __LOCATION__, &
359 : name="EPS_SCHWARZ_FORCES", &
360 : description="Schwarz threshold used for force-related electronic repulsion integrals. "// &
361 : "This is approximately the force accuracy and should normally be similar to EPS_SCF. "// &
362 : "Default value is 100*EPS_SCHWARZ.", &
363 : usage="EPS_SCHWARZ_FORCES 1.0E-5", &
364 249552 : default_r_val=1.0E-6_dp)
365 249552 : CALL section_add_keyword(section, keyword)
366 249552 : CALL keyword_release(keyword)
367 :
368 249552 : NULLIFY (keyword)
369 : CALL keyword_create( &
370 : keyword, __LOCATION__, &
371 : name="SCREEN_P_FORCES", &
372 : description="Screens the electronic repulsion integrals for the forces "// &
373 : "using the density matrix. Will be disabled for the "// &
374 : "response part of forces in MP2/RPA/TDDFT. "// &
375 : "This results in a significant speedup for large systems, "// &
376 : "but might require a somewhat tigher EPS_SCHWARZ_FORCES.", &
377 : usage="SCREEN_P_FORCES TRUE", &
378 249552 : default_l_val=.TRUE.)
379 249552 : CALL section_add_keyword(section, keyword)
380 249552 : CALL keyword_release(keyword)
381 :
382 249552 : NULLIFY (keyword)
383 : CALL keyword_create(keyword, __LOCATION__, name="SCREEN_ON_INITIAL_P", &
384 : description="Screen on an initial density matrix. For the first MD step"// &
385 : " this matrix must be provided by a Restart File.", &
386 249552 : usage="SCREEN_ON_INITIAL_P TRUE", default_l_val=.FALSE.)
387 249552 : CALL section_add_keyword(section, keyword)
388 249552 : CALL keyword_release(keyword)
389 :
390 249552 : NULLIFY (keyword)
391 : CALL keyword_create(keyword, __LOCATION__, name="P_SCREEN_CORRECTION_FACTOR", &
392 : description="Recalculates integrals on the fly if the actual density matrix is"// &
393 : " larger by a given factor than the initial one. If the factor is set"// &
394 : " to 0.0_dp, this feature is disabled.", &
395 249552 : usage="P_SCREEN_CORRECTION_FACTOR 0.0_dp", default_r_val=0.0_dp)
396 249552 : CALL section_add_keyword(section, keyword)
397 249552 : CALL keyword_release(keyword)
398 :
399 249552 : END SUBROUTINE create_hf_screening_section
400 :
401 : ! **************************************************************************************************
402 : !> \brief creates the input section for the hf-pbc part
403 : !> \param section the section to create
404 : !> \author Manuel Guidon
405 : ! **************************************************************************************************
406 249552 : SUBROUTINE create_hf_pbc_section(section)
407 : TYPE(section_type), POINTER :: section
408 :
409 : TYPE(keyword_type), POINTER :: keyword
410 :
411 249552 : CPASSERT(.NOT. ASSOCIATED(section))
412 : CALL section_create(section, __LOCATION__, name="PERIODIC", &
413 : description="Sets up periodic boundary condition parameters if requested ", &
414 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
415 748656 : citations=[guidon2008, guidon2009])
416 249552 : NULLIFY (keyword)
417 : CALL keyword_create( &
418 : keyword, __LOCATION__, &
419 : name="NUMBER_OF_SHELLS", &
420 : description="Number of shells taken into account for periodicity. "// &
421 : "By default, cp2k tries to automatically evaluate this number. "// &
422 : "This algorithm might be to conservative, resulting in some overhead. "// &
423 : "You can try to adjust this number in order to make a calculation cheaper. ", &
424 : usage="NUMBER_OF_SHELLS 2", &
425 249552 : default_i_val=-1)
426 249552 : CALL section_add_keyword(section, keyword)
427 249552 : CALL keyword_release(keyword)
428 :
429 249552 : END SUBROUTINE create_hf_pbc_section
430 :
431 : ! **************************************************************************************************
432 : !> \brief creates the input section for the hf-memory part
433 : !> \param section the section to create
434 : !> \author Manuel Guidon
435 : ! **************************************************************************************************
436 249552 : SUBROUTINE create_hf_memory_section(section)
437 : TYPE(section_type), POINTER :: section
438 :
439 : TYPE(keyword_type), POINTER :: keyword
440 :
441 249552 : CPASSERT(.NOT. ASSOCIATED(section))
442 : CALL section_create(section, __LOCATION__, name="MEMORY", &
443 : description="Sets up memory parameters for the storage of the ERI's if requested ", &
444 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
445 499104 : citations=[guidon2008])
446 249552 : NULLIFY (keyword)
447 : CALL keyword_create( &
448 : keyword, __LOCATION__, &
449 : name="EPS_STORAGE_SCALING", &
450 : variants=["EPS_STORAGE"], &
451 : description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// &
452 : "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", &
453 : usage="EPS_STORAGE 1.0E-2", &
454 499104 : default_r_val=1.0E0_dp)
455 249552 : CALL section_add_keyword(section, keyword)
456 249552 : CALL keyword_release(keyword)
457 :
458 : CALL keyword_create( &
459 : keyword, __LOCATION__, &
460 : name="MAX_MEMORY", &
461 : description="Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. "// &
462 : "All temporary buffers and helper arrays are subtracted from this number. "// &
463 : "What remains will be used for storage of integrals. NOTE: This number "// &
464 : "is assumed to represent the memory available to one MPI process. "// &
465 : "When running a threaded version, cp2k automatically takes care of "// &
466 : "distributing the memory among all the threads within a process.", &
467 : usage="MAX_MEMORY 256", &
468 249552 : default_i_val=512)
469 249552 : CALL section_add_keyword(section, keyword)
470 249552 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create( &
473 : keyword, __LOCATION__, &
474 : name="STORAGE_LOCATION", &
475 : description="Loaction where ERI's are stored if MAX_DISK_SPACE /=0 "// &
476 : "Expects a path to a directory. ", &
477 : usage="STORAGE_LOCATION /data/scratch", &
478 249552 : default_c_val=".")
479 249552 : CALL section_add_keyword(section, keyword)
480 249552 : CALL keyword_release(keyword)
481 :
482 : CALL keyword_create( &
483 : keyword, __LOCATION__, &
484 : name="MAX_DISK_SPACE", &
485 : description="Defines the maximum amount of disk space [MiB] used to store precomputed "// &
486 : "compressed four-center integrals. If 0, nothing is stored to disk", &
487 : usage="MAX_DISK_SPACE 256", &
488 249552 : default_i_val=0)
489 249552 : CALL section_add_keyword(section, keyword)
490 249552 : CALL keyword_release(keyword)
491 :
492 : CALL keyword_create(keyword, __LOCATION__, name="TREAT_FORCES_IN_CORE", &
493 : description="Determines whether the derivative ERI's should be stored to RAM or not. "// &
494 : "Only meaningful when performing Ehrenfest MD. "// &
495 : "Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.", &
496 249552 : usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.FALSE.)
497 249552 : CALL section_add_keyword(section, keyword)
498 249552 : CALL keyword_release(keyword)
499 :
500 249552 : END SUBROUTINE create_hf_memory_section
501 :
502 : ! **************************************************************************************************
503 : !> \brief ...
504 : !> \param section ...
505 : ! **************************************************************************************************
506 249552 : SUBROUTINE create_hf_ri_section(section)
507 : TYPE(section_type), POINTER :: section
508 :
509 : TYPE(keyword_type), POINTER :: keyword
510 : TYPE(section_type), POINTER :: print_key, subsection
511 :
512 249552 : NULLIFY (keyword, print_key, subsection)
513 :
514 249552 : CPASSERT(.NOT. ASSOCIATED(section))
515 : CALL section_create(section, __LOCATION__, name="RI", &
516 : description="Parameters for RI methods in HFX, including RI-HFXk with "// &
517 : "k-point sampling. All keywords relevant to RI-HFXk have an "// &
518 249552 : "alias starting with KP_")
519 :
520 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
521 : description="controls the activation of RI", &
522 : usage="&RI T", &
523 : default_l_val=.FALSE., &
524 249552 : lone_keyword_l_val=.TRUE.)
525 249552 : CALL section_add_keyword(section, keyword)
526 249552 : CALL keyword_release(keyword)
527 :
528 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
529 : description="Filter threshold for DBT tensor contraction.", &
530 : variants=["KP_EPS_FILTER"], &
531 499104 : default_r_val=1.0E-09_dp)
532 249552 : CALL section_add_keyword(section, keyword)
533 249552 : CALL keyword_release(keyword)
534 :
535 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_2C", &
536 : description="Filter threshold for 2c integrals. Default should be kept.", &
537 249552 : default_r_val=1.0E-12_dp)
538 249552 : CALL section_add_keyword(section, keyword)
539 249552 : CALL keyword_release(keyword)
540 :
541 : CALL keyword_create(keyword, __LOCATION__, &
542 : name="EPS_STORAGE_SCALING", &
543 : description="Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold "// &
544 : "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
545 249552 : default_r_val=0.01_dp)
546 249552 : CALL section_add_keyword(section, keyword)
547 249552 : CALL keyword_release(keyword)
548 :
549 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_MO", &
550 : description="Filter threshold for contraction of 3-center integrals with MOs. "// &
551 : "Default should be kept.", &
552 249552 : default_r_val=1.0E-12_dp)
553 249552 : CALL section_add_keyword(section, keyword)
554 249552 : CALL keyword_release(keyword)
555 :
556 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
557 : description="The range parameter for the short range operator (in 1/a0). "// &
558 : "Default is OMEGA from INTERACTION_POTENTIAL. ", &
559 : variants=["KP_OMEGA"], &
560 : default_r_val=0.0_dp, &
561 499104 : repeats=.FALSE.)
562 249552 : CALL section_add_keyword(section, keyword)
563 249552 : CALL keyword_release(keyword)
564 :
565 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
566 : description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
567 : "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
568 : variants=["KP_CUTOFF_RADIUS"], &
569 : default_r_val=0.0_dp, &
570 : repeats=.FALSE., &
571 499104 : unit_str="angstrom")
572 249552 : CALL section_add_keyword(section, keyword)
573 249552 : CALL keyword_release(keyword)
574 :
575 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
576 : description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
577 : "Only valid when doing a mixed potential calculation. "// &
578 : "Default is SCALE_COULOMB from INTERACTION_POTENTIAL", &
579 249552 : usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
580 249552 : CALL section_add_keyword(section, keyword)
581 249552 : CALL keyword_release(keyword)
582 :
583 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
584 : description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
585 : "Only valid when doing a mixed potential calculation. "// &
586 : "Default if SCALE_LONGRANGE from INTERACTION_POTENTIAL", &
587 249552 : usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
588 249552 : CALL section_add_keyword(section, keyword)
589 249552 : CALL keyword_release(keyword)
590 :
591 : CALL keyword_create(keyword, __LOCATION__, name="KP_NGROUPS", &
592 : description="The number of MPI subgroup that work in parallel during the SCF. "// &
593 : "The default value is 1. Using N subgroups should speed up the "// &
594 : "calculation by a factor ~N, at the cost of N times more memory usage.", &
595 : variants=["NGROUPS"], &
596 : usage="KP_NGROUPS {int}", &
597 : repeats=.FALSE., &
598 499104 : default_i_val=1)
599 249552 : CALL section_add_keyword(section, keyword)
600 249552 : CALL keyword_release(keyword)
601 :
602 : CALL keyword_create(keyword, __LOCATION__, name="KP_USE_DELTA_P", &
603 : description="This kweyword controls whether the KS matrix at each SCF cycle "// &
604 : "is built by adding the contribution of the denisty difference (wrt to previous step) "// &
605 : "to the KS matrix of the previous step. As the SCF converges, the density fluctuations "// &
606 : "get smaller and sparsity increases, leading to faster SCF steps. Not always "// &
607 : "numerically stable => turn off if SCF struggles to converge.", &
608 : variants=s2a("USE_DELTA_P", "KP_USE_P_DIFF", "USE_P_DIFF"), &
609 : usage="KP_USE_DELTA_P {logical}", &
610 : repeats=.FALSE., &
611 249552 : default_l_val=.TRUE.)
612 249552 : CALL section_add_keyword(section, keyword)
613 249552 : CALL keyword_release(keyword)
614 :
615 : CALL keyword_create(keyword, __LOCATION__, name="KP_STACK_SIZE", &
616 : description="When doing contraction over periodic cells of the type: "// &
617 : "T_mu^a,nu^b,P^c = (mu^a nu^b | Q^d) * (Q^d | P^c), with "// &
618 : "a,b,c,d labeling cells, there are in principle Ncells "// &
619 : "contractions taking place. Because a smaller number of "// &
620 : "contractions involving larger tensors is more efficient, "// &
621 : "the tensors can be stacked along the d direction. STCK_SIZE "// &
622 : "controls the size of this stack. Larger stacks are more efficient, "// &
623 : "but required more memory.", &
624 : variants=["STACK_SIZE"], &
625 : usage="KP_STACK_SIZE {int}", &
626 : repeats=.FALSE., &
627 499104 : default_i_val=16)
628 249552 : CALL section_add_keyword(section, keyword)
629 249552 : CALL keyword_release(keyword)
630 :
631 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_BUMP_FACTOR", &
632 : variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
633 : description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
634 : "All basis elements within that radius contribute with full weight. "// &
635 : "All basis elements beyond that radius have decaying weight, from "// &
636 : "1 at the bump radius, to zero at the RI extension radius. The "// &
637 : "bump radius is calculated as a fraction of the RI extension radius: "// &
638 : "bump radius = KP_RI_NUMP_FACTOR * RI extension radius", &
639 : default_r_val=0.85_dp, &
640 249552 : repeats=.FALSE.)
641 249552 : CALL section_add_keyword(section, keyword)
642 249552 : CALL keyword_release(keyword)
643 :
644 : CALL keyword_create(keyword, __LOCATION__, name="RI_METRIC", &
645 : description="The type of RI operator. "// &
646 : "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// &
647 : "The standard "// &
648 : "Coulomb operator cannot be used in periodic systems.", &
649 : usage="RI_METRIC {string}", &
650 : repeats=.FALSE., &
651 : variants=["KP_RI_METRIC"], &
652 : default_i_val=0, &
653 : enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
654 : enum_desc=s2a("Same as HFX operator", &
655 : "Standard Coulomb operator: 1/r", &
656 : "Overlap", &
657 : "Truncated Coulomb operator: 1/r if (r<R_c), 0 otherwise ", &
658 : "Short range: erfc(omega*r)/r"), &
659 : enum_i_vals=[0, do_potential_coulomb, do_potential_id, do_potential_truncated, &
660 499104 : do_potential_short])
661 249552 : CALL section_add_keyword(section, keyword)
662 249552 : CALL keyword_release(keyword)
663 :
664 : CALL keyword_create(keyword, __LOCATION__, name="2C_MATRIX_FUNCTIONS", &
665 : description="Methods for matrix inverse and matrix square root.", &
666 : default_i_val=hfx_ri_do_2c_cholesky, &
667 : enum_c_vals=s2a("DIAG", "CHOLESKY", "ITER"), &
668 : enum_desc=s2a("Diagonalization with eigenvalue quenching: stable", &
669 : "Cholesky: not stable in case of ill-conditioned RI basis", &
670 : "Iterative algorithms: linear scaling "// &
671 : "Hotelling's method for inverse and Newton-Schulz iteration for matrix square root"), &
672 249552 : enum_i_vals=[hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter])
673 249552 : CALL section_add_keyword(section, keyword)
674 249552 : CALL keyword_release(keyword)
675 :
676 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
677 : description="Throw away linear combinations of RI basis functions with a small eigenvalue, "// &
678 : "this is applied only if 2C_MATRIX_FUNCTIONS DIAG", &
679 249552 : default_r_val=1.0e-7_dp)
680 249552 : CALL section_add_keyword(section, keyword)
681 249552 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_2C_MATRIX", &
684 : description="Report accuracy for the inverse/sqrt of the 2-center integral matrix.", &
685 249552 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
686 249552 : CALL section_add_keyword(section, keyword)
687 249552 : CALL keyword_release(keyword)
688 :
689 : CALL keyword_create( &
690 : keyword, __LOCATION__, &
691 : name="CALC_COND_NUM", &
692 : variants=["CALC_CONDITION_NUMBER"], &
693 : description="Calculate the condition number of integral matrices.", &
694 : usage="CALC_COND_NUM", &
695 : default_l_val=.FALSE., &
696 499104 : lone_keyword_l_val=.TRUE.)
697 249552 : CALL section_add_keyword(section, keyword)
698 249552 : CALL keyword_release(keyword)
699 :
700 : CALL keyword_create(keyword, __LOCATION__, name="SQRT_ORDER", &
701 : description="Order of the iteration method for the calculation of "// &
702 : "the sqrt of 2-center integral matrix.", &
703 249552 : default_i_val=3)
704 249552 : CALL section_add_keyword(section, keyword)
705 249552 : CALL keyword_release(keyword)
706 :
707 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
708 : description="Threshold used for lanczos estimates.", &
709 249552 : default_r_val=1.0E-3_dp)
710 249552 : CALL section_add_keyword(section, keyword)
711 249552 : CALL keyword_release(keyword)
712 :
713 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_ORB", &
714 : description="Sets precision of the integral tensors.", &
715 : variants=["KP_EPS_PGF_ORB"], &
716 499104 : default_r_val=1.0E-5_dp)
717 249552 : CALL section_add_keyword(section, keyword)
718 249552 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
721 : description="Maximum number of lanczos iterations.", &
722 249552 : usage="MAX_ITER_LANCZOS ", default_i_val=500)
723 249552 : CALL section_add_keyword(section, keyword)
724 249552 : CALL keyword_release(keyword)
725 :
726 : CALL keyword_create(keyword, __LOCATION__, name="RI_FLAVOR", &
727 : description="Flavor of RI: how to contract 3-center integrals", &
728 : enum_c_vals=s2a("MO", "RHO"), &
729 : enum_desc=s2a("with MO coefficients", "with density matrix"), &
730 : enum_i_vals=[ri_mo, ri_pmat], &
731 249552 : default_i_val=ri_pmat)
732 249552 : CALL section_add_keyword(section, keyword)
733 249552 : CALL keyword_release(keyword)
734 :
735 : CALL keyword_create(keyword, __LOCATION__, name="MIN_BLOCK_SIZE", &
736 : description="Minimum tensor block size.", &
737 249552 : default_i_val=4)
738 249552 : CALL section_add_keyword(section, keyword)
739 249552 : CALL keyword_release(keyword)
740 :
741 : CALL keyword_create(keyword, __LOCATION__, name="MAX_BLOCK_SIZE_MO", &
742 : description="Maximum tensor block size for MOs.", &
743 249552 : default_i_val=64)
744 249552 : CALL section_add_keyword(section, keyword)
745 249552 : CALL keyword_release(keyword)
746 :
747 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_CUT", &
748 : description="Memory reduction factor. This keyword controls the batching of tensor "// &
749 : "contractions into smaller, more manageable chunks. The details vary "// &
750 : "depending on the RI_FLAVOR.", &
751 249552 : default_i_val=3)
752 249552 : CALL section_add_keyword(section, keyword)
753 249552 : CALL keyword_release(keyword)
754 :
755 : CALL keyword_create(keyword, __LOCATION__, name="FLAVOR_SWITCH_MEMORY_CUT", &
756 : description="Memory reduction factor to be applied upon RI_FLAVOR switching "// &
757 : "from MO to RHO. The RHO flavor typically requires more memory, "// &
758 : "and depending on the ressources available, a higher MEMORY_CUT.", &
759 249552 : default_i_val=3)
760 249552 : CALL section_add_keyword(section, keyword)
761 249552 : CALL keyword_release(keyword)
762 :
763 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
764 : description="Section of possible print options in the RI-HFX code.", &
765 249552 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
766 :
767 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_PROGRESS_BAR", &
768 : variants=s2a("PROGRESS_BAR", "PROGRESS", "KP_PROGRESS", "KP_PROGRESS_BAR"), &
769 : description="Whether a progress bar for individual SCF steps should be printed. "// &
770 : "In RI-HFXk, an expensive triple loop runs over periodic images and "// &
771 : "atomic pairs. This printing option tracks the progress of this loop "// &
772 : "in real time. Note that some work also takes place before the loop "// &
773 : "starts, and the time spent doing it depends on the value of "// &
774 : "KP_STACK_SIZE (larger = faster, but more memory used).", &
775 249552 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
776 249552 : CALL section_add_keyword(subsection, keyword)
777 249552 : CALL keyword_release(keyword)
778 :
779 : !TODO: add a incentive to restart from GGA calculation? Test that it improves things
780 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_MEMORY_ESTIMATE", &
781 : variants=s2a("MEMORY_ESTIMATE"), &
782 : description="Calculate and print a rough upper bound estimate of the memory "// &
783 : "required to run a RI-HFXk ENERGY calculation. Note that a fair "// &
784 : "amount of computing must take place before this estimate can be "// &
785 : "produced. If the calculation runs out of memory beforehand, "// &
786 : "use more resources, or change the value of memory related keywords "// &
787 : "(e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). "// &
788 : "The estimate is more accurate when restarting from a (GGA) wavefunction. "// &
789 : "Calculations involving forces will require more memory than this estimate.", &
790 249552 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
791 249552 : CALL section_add_keyword(subsection, keyword)
792 249552 : CALL keyword_release(keyword)
793 :
794 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_INFO", &
795 : description="Controls the printing of DBCSR tensor log in RI HFX.", &
796 249552 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
797 249552 : CALL section_add_subsection(subsection, print_key)
798 249552 : CALL section_release(print_key)
799 :
800 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_DENSITY_COEFFS", &
801 : description="Controls the printing of the projection of the elecontric "// &
802 : "density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), "// &
803 : "where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC", &
804 : print_level=high_print_level, filename="RI_DENSITY_COEFFS", &
805 249552 : common_iter_levels=3)
806 :
807 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLY_BY_RI_2C_INTEGRALS", &
808 : variants=s2a("MULT_BY_RI", "MULT_BY_S", "MULT_BY_RI_INTS"), &
809 : description="Whether the RI density coefficients to be printed should "// &
810 : "be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. "// &
811 : "Not compatible with the SKIP_RI_METRIC keyword.", &
812 249552 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
813 249552 : CALL section_add_keyword(print_key, keyword)
814 249552 : CALL keyword_release(keyword)
815 :
816 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_RI_METRIC", &
817 : variants=s2a("SKIP_INVERSE", "SKIP_2C_INTS", "SKIP_2C_INTEGRALS"), &
818 : description="Skip the calculation, inversion, and contraction of the 2-center RI "// &
819 : "metric integrals. The printed coefficients are only the contraction of the "// &
820 : "density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) "// &
821 : "Allows for memory savings when printing the RI density coefficients.", &
822 249552 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
823 249552 : CALL section_add_keyword(print_key, keyword)
824 249552 : CALL keyword_release(keyword)
825 :
826 : CALL keyword_create(keyword, __LOCATION__, name="FILE_FORMAT", &
827 : description="Format of file containing density fitting coefficients: "// &
828 : "BASIC(default)-original format; EXTENDED-format with basis set info.", &
829 249552 : default_c_val="BASIC")
830 249552 : CALL section_add_keyword(print_key, keyword)
831 249552 : CALL keyword_release(keyword)
832 :
833 249552 : CALL section_add_subsection(subsection, print_key)
834 249552 : CALL section_release(print_key)
835 :
836 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_METRIC_2C_INTS", &
837 : description="Controls the printing of RI 2-center integrals for the "// &
838 : "HFX potential.", &
839 : print_level=high_print_level, filename="RI_2C_INTS", &
840 249552 : common_iter_levels=3)
841 249552 : CALL section_add_subsection(subsection, print_key)
842 249552 : CALL section_release(print_key)
843 :
844 249552 : CALL section_add_subsection(section, subsection)
845 249552 : CALL section_release(subsection)
846 :
847 249552 : END SUBROUTINE create_hf_ri_section
848 :
849 : ! ACE Keyword section
850 :
851 249552 : SUBROUTINE create_hf_ace_section(section)
852 : TYPE(section_type), POINTER :: section
853 :
854 : TYPE(keyword_type), POINTER :: keyword
855 :
856 249552 : CPASSERT(.NOT. ASSOCIATED(section))
857 : CALL section_create(section, __LOCATION__, &
858 : name="ACE", &
859 : description="Parameters for the Adaptively Compressed Exchange (ACE) "// &
860 : "operator. ACE replaces the full exchange matrix with a "// &
861 : "low-rank projector K_ACE = -W*W^T after an initial "// &
862 : "full HFX build, reducing cost of subsequent SCF steps. "// &
863 : "NOTE: ACE requires diagonalization-based SCF. "// &
864 : "It is incompatible with orbital transformation (OT) methods "// &
865 : "because OT does not construct MO coefficients.", &
866 : n_keywords=2, &
867 : n_subsections=0, &
868 : repeats=.FALSE., &
869 499104 : citations=[Lin2016ACE])
870 :
871 249552 : NULLIFY (keyword)
872 :
873 : ! --- ACTIVE ---
874 : CALL keyword_create(keyword, __LOCATION__, &
875 : name="ACTIVE", &
876 : description="Enable the ACE approximation for HFX. "// &
877 : "When .TRUE., the exchange matrix is replaced by "// &
878 : "the ACE projector after the first full build.", &
879 : usage="ACTIVE .TRUE.", &
880 : default_l_val=.FALSE., &
881 249552 : lone_keyword_l_val=.TRUE.)
882 249552 : CALL section_add_keyword(section, keyword)
883 249552 : CALL keyword_release(keyword)
884 :
885 : ! --- REBUILD_FREQUENCY ---
886 : CALL keyword_create(keyword, __LOCATION__, &
887 : name="REBUILD_FREQUENCY", &
888 : description="Rebuild the ACE projectors W every N SCF steps. "// &
889 : "N=1 means rebuild every step (identical to full HFX, "// &
890 : "use for testing only). N=10-20 is typical for production. "// &
891 : "Projectors are always rebuilt when the structure changes.", &
892 : usage="REBUILD_FREQUENCY 20", &
893 249552 : default_i_val=20)
894 249552 : CALL section_add_keyword(section, keyword)
895 249552 : CALL keyword_release(keyword)
896 :
897 249552 : END SUBROUTINE create_hf_ace_section
898 :
899 : END MODULE input_cp2k_hfx
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