Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief function that builds the hartree fock exchange section of the input
10 : !> \par History
11 : !> 09.2007 created
12 : !> \author Manuel Guidon
13 : ! **************************************************************************************************
14 : MODULE 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 :
48 : CONTAINS
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 223008 : 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 223008 : 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 669024 : citations=[Guidon2008, Guidon2009])
66 :
67 223008 : 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 223008 : usage="FRACTION 1.0", default_r_val=1.0_dp)
75 223008 : CALL section_add_keyword(section, keyword)
76 223008 : 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 223008 : usage="TREAT_LSD_IN_CORE TRUE", default_l_val=.FALSE.)
83 223008 : CALL section_add_keyword(section, keyword)
84 223008 : 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 223008 : usage="PW_HFX FALSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
90 223008 : CALL section_add_keyword(section, keyword)
91 223008 : 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 223008 : usage="PW_HFX_BLOCKSIZE 20", default_i_val=20)
97 223008 : CALL section_add_keyword(section, keyword)
98 223008 : CALL keyword_release(keyword)
99 :
100 223008 : 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 223008 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
104 223008 : CALL section_add_subsection(section, print_key)
105 223008 : CALL section_release(print_key)
106 :
107 223008 : CALL create_hf_pbc_section(subsection)
108 223008 : CALL section_add_subsection(section, subsection)
109 223008 : CALL section_release(subsection)
110 :
111 223008 : CALL create_hf_screening_section(subsection)
112 223008 : CALL section_add_subsection(section, subsection)
113 223008 : CALL section_release(subsection)
114 :
115 223008 : CALL create_hf_potential_section(subsection)
116 223008 : CALL section_add_subsection(section, subsection)
117 223008 : CALL section_release(subsection)
118 :
119 223008 : CALL create_hf_load_balance_section(subsection)
120 223008 : CALL section_add_subsection(section, subsection)
121 223008 : CALL section_release(subsection)
122 :
123 223008 : CALL create_hf_memory_section(subsection)
124 223008 : CALL section_add_subsection(section, subsection)
125 223008 : CALL section_release(subsection)
126 :
127 223008 : CALL create_hf_ri_section(subsection)
128 223008 : CALL section_add_subsection(section, subsection)
129 223008 : CALL section_release(subsection)
130 :
131 223008 : 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 223008 : 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 223008 : 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 446016 : citations=[guidon2008])
151 :
152 223008 : 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 223008 : default_i_val=64)
159 223008 : CALL section_add_keyword(section, keyword)
160 223008 : 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 223008 : default_i_val=-1)
169 223008 : CALL section_add_keyword(section, keyword)
170 223008 : CALL keyword_release(keyword)
171 :
172 223008 : 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 223008 : default_l_val=.FALSE.)
181 223008 : CALL section_add_keyword(section, keyword)
182 223008 : CALL keyword_release(keyword)
183 :
184 223008 : 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 223008 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
188 223008 : CALL section_add_subsection(section, print_key)
189 :
190 223008 : 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 223008 : lone_keyword_l_val=.TRUE.)
196 223008 : CALL section_add_keyword(print_key, keyword)
197 223008 : CALL keyword_release(keyword)
198 223008 : CALL section_release(print_key)
199 :
200 223008 : 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 223008 : SUBROUTINE create_hf_potential_section(section)
210 : TYPE(section_type), POINTER :: section
211 :
212 : TYPE(keyword_type), POINTER :: keyword
213 :
214 223008 : 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 669024 : citations=[guidon2008, guidon2009])
219 :
220 223008 : NULLIFY (keyword)
221 : CALL keyword_create( &
222 : keyword, __LOCATION__, &
223 : name="POTENTIAL_TYPE", &
224 : description="Which interaction potential should be used "// &
225 : "(Coulomb, longrange or shortrange).", &
226 : usage="POTENTIAL_TYPE SHORTRANGE", &
227 : enum_c_vals=s2a("COULOMB", "SHORTRANGE", "LONGRANGE", "MIX_CL", "GAUSSIAN", &
228 : "MIX_LG", "IDENTITY", "TRUNCATED", "MIX_CL_TRUNC"), &
229 : enum_i_vals=[do_potential_coulomb, do_potential_short, do_potential_long, &
230 : do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, &
231 : do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc], &
232 : enum_desc=s2a("Coulomb potential: 1/r", &
233 : "Shortrange potential: erfc(omega*r)/r", &
234 : "Longrange potential: erf(omega*r)/r", &
235 : "Mix coulomb and longrange potential: 1/r + erf(omega*r)/r", &
236 : "Damped Gaussian potential: exp(-omega^2*r^2)", &
237 : "Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)", &
238 : "Overlap", &
239 : "Truncated coulomb potential: if (r < R_c) 1/r else 0", &
240 : "Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c"), &
241 223008 : default_i_val=do_potential_coulomb)
242 223008 : CALL section_add_keyword(section, keyword)
243 223008 : CALL keyword_release(keyword)
244 :
245 223008 : NULLIFY (keyword)
246 : CALL keyword_create( &
247 : keyword, __LOCATION__, &
248 : name="OMEGA", &
249 : description="Parameter for short/longrange interaction", &
250 : usage="OMEGA 0.5", &
251 223008 : default_r_val=0.0_dp)
252 223008 : CALL section_add_keyword(section, keyword)
253 223008 : CALL keyword_release(keyword)
254 :
255 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
256 : description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
257 : "Only valid when doing a mixed potential calculation", &
258 223008 : usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
259 223008 : CALL section_add_keyword(section, keyword)
260 223008 : CALL keyword_release(keyword)
261 :
262 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
263 : description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
264 : "Only valid when doing a mixed potential calculation", &
265 223008 : usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
266 223008 : CALL section_add_keyword(section, keyword)
267 223008 : CALL keyword_release(keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_GAUSSIAN", &
270 : description="Scales Hartree-Fock contribution arising from a gaussian potential. "// &
271 : "Only valid when doing a mixed potential calculation", &
272 223008 : usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
273 223008 : CALL section_add_keyword(section, keyword)
274 223008 : CALL keyword_release(keyword)
275 :
276 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
277 : description="Determines cutoff radius (in Angstroms) for the truncated 1/r potential. "// &
278 : "Only valid when doing truncated calculation", &
279 : usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, & ! default_r_val=10.0_dp,&
280 223008 : unit_str="angstrom")
281 223008 : CALL section_add_keyword(section, keyword)
282 223008 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create( &
285 : keyword, __LOCATION__, &
286 : name="T_C_G_DATA", &
287 : description="Location of the file t_c_g.dat that contains the data for the "// &
288 : "evaluation of the truncated gamma function ", &
289 : usage="T_C_G_DATA /data/t_c_g.dat", &
290 223008 : default_c_val="t_c_g.dat")
291 223008 : CALL section_add_keyword(section, keyword)
292 223008 : CALL keyword_release(keyword)
293 :
294 223008 : END SUBROUTINE create_hf_potential_section
295 :
296 : !****f* input_cp2k_dft/create_hf_screening_section [1.0] *
297 :
298 : ! **************************************************************************************************
299 : !> \brief creates the input section for the hf screening part
300 : !> \param section the section to create
301 : !> \author Manuel Guidon
302 : ! **************************************************************************************************
303 223008 : SUBROUTINE create_hf_screening_section(section)
304 : TYPE(section_type), POINTER :: section
305 :
306 : TYPE(keyword_type), POINTER :: keyword
307 :
308 223008 : CPASSERT(.NOT. ASSOCIATED(section))
309 : CALL section_create(section, __LOCATION__, name="SCREENING", &
310 : description="Sets up screening parameters if requested ", &
311 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
312 669024 : citations=[guidon2008, guidon2009])
313 :
314 223008 : NULLIFY (keyword)
315 : CALL keyword_create( &
316 : keyword, __LOCATION__, &
317 : name="EPS_SCHWARZ", &
318 : description="Screens the near field part of the electronic repulsion "// &
319 : "integrals using the Schwarz inequality for the given "// &
320 : "threshold.", &
321 : usage="EPS_SCHWARZ 1.0E-6", &
322 223008 : default_r_val=1.0E-10_dp)
323 223008 : CALL section_add_keyword(section, keyword)
324 223008 : CALL keyword_release(keyword)
325 :
326 223008 : NULLIFY (keyword)
327 : CALL keyword_create( &
328 : keyword, __LOCATION__, &
329 : name="EPS_SCHWARZ_FORCES", &
330 : description="Screens the near field part of the electronic repulsion "// &
331 : "integrals using the Schwarz inequality for the given "// &
332 : "threshold. This will be approximately the accuracy of the forces, "// &
333 : "and should normally be similar to EPS_SCF. Default value is 100*EPS_SCHWARZ.", &
334 : usage="EPS_SCHWARZ_FORCES 1.0E-5", &
335 223008 : default_r_val=1.0E-6_dp)
336 223008 : CALL section_add_keyword(section, keyword)
337 223008 : CALL keyword_release(keyword)
338 :
339 223008 : NULLIFY (keyword)
340 : CALL keyword_create( &
341 : keyword, __LOCATION__, &
342 : name="SCREEN_P_FORCES", &
343 : description="Screens the electronic repulsion integrals for the forces "// &
344 : "using the density matrix. Will be disabled for the "// &
345 : "response part of forces in MP2/RPA/TDDFT. "// &
346 : "This results in a significant speedup for large systems, "// &
347 : "but might require a somewhat tigher EPS_SCHWARZ_FORCES.", &
348 : usage="SCREEN_P_FORCES TRUE", &
349 223008 : default_l_val=.TRUE.)
350 223008 : CALL section_add_keyword(section, keyword)
351 223008 : CALL keyword_release(keyword)
352 :
353 223008 : NULLIFY (keyword)
354 : CALL keyword_create(keyword, __LOCATION__, name="SCREEN_ON_INITIAL_P", &
355 : description="Screen on an initial density matrix. For the first MD step"// &
356 : " this matrix must be provided by a Restart File.", &
357 223008 : usage="SCREEN_ON_INITIAL_P TRUE", default_l_val=.FALSE.)
358 223008 : CALL section_add_keyword(section, keyword)
359 223008 : CALL keyword_release(keyword)
360 :
361 223008 : NULLIFY (keyword)
362 : CALL keyword_create(keyword, __LOCATION__, name="P_SCREEN_CORRECTION_FACTOR", &
363 : description="Recalculates integrals on the fly if the actual density matrix is"// &
364 : " larger by a given factor than the initial one. If the factor is set"// &
365 : " to 0.0_dp, this feature is disabled.", &
366 223008 : usage="P_SCREEN_CORRECTION_FACTOR 0.0_dp", default_r_val=0.0_dp)
367 223008 : CALL section_add_keyword(section, keyword)
368 223008 : CALL keyword_release(keyword)
369 :
370 223008 : END SUBROUTINE create_hf_screening_section
371 :
372 : ! **************************************************************************************************
373 : !> \brief creates the input section for the hf-pbc part
374 : !> \param section the section to create
375 : !> \author Manuel Guidon
376 : ! **************************************************************************************************
377 223008 : SUBROUTINE create_hf_pbc_section(section)
378 : TYPE(section_type), POINTER :: section
379 :
380 : TYPE(keyword_type), POINTER :: keyword
381 :
382 223008 : CPASSERT(.NOT. ASSOCIATED(section))
383 : CALL section_create(section, __LOCATION__, name="PERIODIC", &
384 : description="Sets up periodic boundary condition parameters if requested ", &
385 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
386 669024 : citations=[guidon2008, guidon2009])
387 223008 : NULLIFY (keyword)
388 : CALL keyword_create( &
389 : keyword, __LOCATION__, &
390 : name="NUMBER_OF_SHELLS", &
391 : description="Number of shells taken into account for periodicity. "// &
392 : "By default, cp2k tries to automatically evaluate this number. "// &
393 : "This algorithm might be to conservative, resulting in some overhead. "// &
394 : "You can try to adjust this number in order to make a calculation cheaper. ", &
395 : usage="NUMBER_OF_SHELLS 2", &
396 223008 : default_i_val=-1)
397 223008 : CALL section_add_keyword(section, keyword)
398 223008 : CALL keyword_release(keyword)
399 :
400 223008 : END SUBROUTINE create_hf_pbc_section
401 :
402 : ! **************************************************************************************************
403 : !> \brief creates the input section for the hf-memory part
404 : !> \param section the section to create
405 : !> \author Manuel Guidon
406 : ! **************************************************************************************************
407 223008 : SUBROUTINE create_hf_memory_section(section)
408 : TYPE(section_type), POINTER :: section
409 :
410 : TYPE(keyword_type), POINTER :: keyword
411 :
412 223008 : CPASSERT(.NOT. ASSOCIATED(section))
413 : CALL section_create(section, __LOCATION__, name="MEMORY", &
414 : description="Sets up memory parameters for the storage of the ERI's if requested ", &
415 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
416 446016 : citations=[guidon2008])
417 223008 : NULLIFY (keyword)
418 : CALL keyword_create( &
419 : keyword, __LOCATION__, &
420 : name="EPS_STORAGE_SCALING", &
421 : variants=["EPS_STORAGE"], &
422 : description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// &
423 : "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", &
424 : usage="EPS_STORAGE 1.0E-2", &
425 446016 : default_r_val=1.0E0_dp)
426 223008 : CALL section_add_keyword(section, keyword)
427 223008 : CALL keyword_release(keyword)
428 :
429 : CALL keyword_create( &
430 : keyword, __LOCATION__, &
431 : name="MAX_MEMORY", &
432 : description="Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. "// &
433 : "All temporary buffers and helper arrays are subtracted from this number. "// &
434 : "What remains will be used for storage of integrals. NOTE: This number "// &
435 : "is assumed to represent the memory available to one MPI process. "// &
436 : "When running a threaded version, cp2k automatically takes care of "// &
437 : "distributing the memory among all the threads within a process.", &
438 : usage="MAX_MEMORY 256", &
439 223008 : default_i_val=512)
440 223008 : CALL section_add_keyword(section, keyword)
441 223008 : CALL keyword_release(keyword)
442 :
443 : CALL keyword_create( &
444 : keyword, __LOCATION__, &
445 : name="STORAGE_LOCATION", &
446 : description="Loaction where ERI's are stored if MAX_DISK_SPACE /=0 "// &
447 : "Expects a path to a directory. ", &
448 : usage="STORAGE_LOCATION /data/scratch", &
449 223008 : default_c_val=".")
450 223008 : CALL section_add_keyword(section, keyword)
451 223008 : CALL keyword_release(keyword)
452 :
453 : CALL keyword_create( &
454 : keyword, __LOCATION__, &
455 : name="MAX_DISK_SPACE", &
456 : description="Defines the maximum amount of disk space [MiB] used to store precomputed "// &
457 : "compressed four-center integrals. If 0, nothing is stored to disk", &
458 : usage="MAX_DISK_SPACE 256", &
459 223008 : default_i_val=0)
460 223008 : CALL section_add_keyword(section, keyword)
461 223008 : CALL keyword_release(keyword)
462 :
463 : CALL keyword_create(keyword, __LOCATION__, name="TREAT_FORCES_IN_CORE", &
464 : description="Determines whether the derivative ERI's should be stored to RAM or not. "// &
465 : "Only meaningful when performing Ehrenfest MD. "// &
466 : "Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.", &
467 223008 : usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.FALSE.)
468 223008 : CALL section_add_keyword(section, keyword)
469 223008 : CALL keyword_release(keyword)
470 :
471 223008 : END SUBROUTINE create_hf_memory_section
472 :
473 : ! **************************************************************************************************
474 : !> \brief ...
475 : !> \param section ...
476 : ! **************************************************************************************************
477 223008 : SUBROUTINE create_hf_ri_section(section)
478 : TYPE(section_type), POINTER :: section
479 :
480 : TYPE(keyword_type), POINTER :: keyword
481 : TYPE(section_type), POINTER :: print_key, subsection
482 :
483 223008 : NULLIFY (keyword, print_key, subsection)
484 :
485 223008 : CPASSERT(.NOT. ASSOCIATED(section))
486 : CALL section_create(section, __LOCATION__, name="RI", &
487 : description="Parameters for RI methods in HFX, including RI-HFXk with "// &
488 : "k-point sampling. All keywords relevant to RI-HFXk have an "// &
489 223008 : "alias starting with KP_")
490 :
491 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
492 : description="controls the activation of RI", &
493 : usage="&RI T", &
494 : default_l_val=.FALSE., &
495 223008 : lone_keyword_l_val=.TRUE.)
496 223008 : CALL section_add_keyword(section, keyword)
497 223008 : CALL keyword_release(keyword)
498 :
499 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
500 : description="Filter threshold for DBT tensor contraction.", &
501 : variants=["KP_EPS_FILTER"], &
502 446016 : default_r_val=1.0E-09_dp)
503 223008 : CALL section_add_keyword(section, keyword)
504 223008 : CALL keyword_release(keyword)
505 :
506 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_2C", &
507 : description="Filter threshold for 2c integrals. Default should be kept.", &
508 223008 : default_r_val=1.0E-12_dp)
509 223008 : CALL section_add_keyword(section, keyword)
510 223008 : CALL keyword_release(keyword)
511 :
512 : CALL keyword_create(keyword, __LOCATION__, &
513 : name="EPS_STORAGE_SCALING", &
514 : description="Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold "// &
515 : "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
516 223008 : default_r_val=0.01_dp)
517 223008 : CALL section_add_keyword(section, keyword)
518 223008 : CALL keyword_release(keyword)
519 :
520 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_MO", &
521 : description="Filter threshold for contraction of 3-center integrals with MOs. "// &
522 : "Default should be kept.", &
523 223008 : default_r_val=1.0E-12_dp)
524 223008 : CALL section_add_keyword(section, keyword)
525 223008 : CALL keyword_release(keyword)
526 :
527 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
528 : description="The range parameter for the short range operator (in 1/a0). "// &
529 : "Default is OMEGA from INTERACTION_POTENTIAL. ", &
530 : variants=["KP_OMEGA"], &
531 : default_r_val=0.0_dp, &
532 446016 : repeats=.FALSE.)
533 223008 : CALL section_add_keyword(section, keyword)
534 223008 : CALL keyword_release(keyword)
535 :
536 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
537 : description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
538 : "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
539 : variants=["KP_CUTOFF_RADIUS"], &
540 : default_r_val=0.0_dp, &
541 : repeats=.FALSE., &
542 446016 : unit_str="angstrom")
543 223008 : CALL section_add_keyword(section, keyword)
544 223008 : CALL keyword_release(keyword)
545 :
546 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
547 : description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
548 : "Only valid when doing a mixed potential calculation. "// &
549 : "Default is SCALE_COULOMB from INTERACTION_POTENTIAL", &
550 223008 : usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
551 223008 : CALL section_add_keyword(section, keyword)
552 223008 : CALL keyword_release(keyword)
553 :
554 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
555 : description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
556 : "Only valid when doing a mixed potential calculation. "// &
557 : "Default if SCALE_LONGRANGE from INTERACTION_POTENTIAL", &
558 223008 : usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
559 223008 : CALL section_add_keyword(section, keyword)
560 223008 : CALL keyword_release(keyword)
561 :
562 : CALL keyword_create(keyword, __LOCATION__, name="KP_NGROUPS", &
563 : description="The number of MPI subgroup that work in parallel during the SCF. "// &
564 : "The default value is 1. Using N subgroups should speed up the "// &
565 : "calculation by a factor ~N, at the cost of N times more memory usage.", &
566 : variants=["NGROUPS"], &
567 : usage="KP_NGROUPS {int}", &
568 : repeats=.FALSE., &
569 446016 : default_i_val=1)
570 223008 : CALL section_add_keyword(section, keyword)
571 223008 : CALL keyword_release(keyword)
572 :
573 : CALL keyword_create(keyword, __LOCATION__, name="KP_USE_DELTA_P", &
574 : description="This kweyword controls whether the KS matrix at each SCF cycle "// &
575 : "is built by adding the contribution of the denisty difference (wrt to previous step) "// &
576 : "to the KS matrix of the previous step. As the SCF converges, the density fluctuations "// &
577 : "get smaller and sparsity increases, leading to faster SCF steps. Not always "// &
578 : "numerically stable => turn off if SCF struggles to converge.", &
579 : variants=s2a("USE_DELTA_P", "KP_USE_P_DIFF", "USE_P_DIFF"), &
580 : usage="KP_USE_DELTA_P {logical}", &
581 : repeats=.FALSE., &
582 223008 : default_l_val=.TRUE.)
583 223008 : CALL section_add_keyword(section, keyword)
584 223008 : CALL keyword_release(keyword)
585 :
586 : CALL keyword_create(keyword, __LOCATION__, name="KP_STACK_SIZE", &
587 : description="When doing contraction over periodic cells of the type: "// &
588 : "T_mu^a,nu^b,P^c = (mu^a nu^b | Q^d) * (Q^d | P^c), with "// &
589 : "a,b,c,d labeling cells, there are in principle Ncells "// &
590 : "contractions taking place. Because a smaller number of "// &
591 : "contractions involving larger tensors is more efficient, "// &
592 : "the tensors can be stacked along the d direction. STCK_SIZE "// &
593 : "controls the size of this stack. Larger stacks are more efficient, "// &
594 : "but required more memory.", &
595 : variants=["STACK_SIZE"], &
596 : usage="KP_STACK_SIZE {int}", &
597 : repeats=.FALSE., &
598 446016 : default_i_val=16)
599 223008 : CALL section_add_keyword(section, keyword)
600 223008 : CALL keyword_release(keyword)
601 :
602 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_BUMP_FACTOR", &
603 : variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
604 : description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
605 : "All basis elements within that radius contribute with full weight. "// &
606 : "All basis elements beyond that radius have decaying weight, from "// &
607 : "1 at the bump radius, to zero at the RI extension radius. The "// &
608 : "bump radius is calculated as a fraction of the RI extension radius: "// &
609 : "bump radius = KP_RI_NUMP_FACTOR * RI extension radius", &
610 : default_r_val=0.85_dp, &
611 223008 : repeats=.FALSE.)
612 223008 : CALL section_add_keyword(section, keyword)
613 223008 : CALL keyword_release(keyword)
614 :
615 : CALL keyword_create(keyword, __LOCATION__, name="RI_METRIC", &
616 : description="The type of RI operator. "// &
617 : "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// &
618 : "The standard "// &
619 : "Coulomb operator cannot be used in periodic systems.", &
620 : usage="RI_METRIC {string}", &
621 : repeats=.FALSE., &
622 : variants=["KP_RI_METRIC"], &
623 : default_i_val=0, &
624 : enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
625 : enum_desc=s2a("Same as HFX operator", &
626 : "Standard Coulomb operator: 1/r", &
627 : "Overlap", &
628 : "Truncated Coulomb operator: 1/r if (r<R_c), 0 otherwise ", &
629 : "Short range: erfc(omega*r)/r"), &
630 : enum_i_vals=[0, do_potential_coulomb, do_potential_id, do_potential_truncated, &
631 446016 : do_potential_short])
632 223008 : CALL section_add_keyword(section, keyword)
633 223008 : CALL keyword_release(keyword)
634 :
635 : CALL keyword_create(keyword, __LOCATION__, name="2C_MATRIX_FUNCTIONS", &
636 : description="Methods for matrix inverse and matrix square root.", &
637 : default_i_val=hfx_ri_do_2c_cholesky, &
638 : enum_c_vals=s2a("DIAG", "CHOLESKY", "ITER"), &
639 : enum_desc=s2a("Diagonalization with eigenvalue quenching: stable", &
640 : "Cholesky: not stable in case of ill-conditioned RI basis", &
641 : "Iterative algorithms: linear scaling "// &
642 : "Hotelling's method for inverse and Newton-Schulz iteration for matrix square root"), &
643 223008 : enum_i_vals=[hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter])
644 223008 : CALL section_add_keyword(section, keyword)
645 223008 : CALL keyword_release(keyword)
646 :
647 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
648 : description="Throw away linear combinations of RI basis functions with a small eigenvalue, "// &
649 : "this is applied only if 2C_MATRIX_FUNCTIONS DIAG", &
650 223008 : default_r_val=1.0e-7_dp)
651 223008 : CALL section_add_keyword(section, keyword)
652 223008 : CALL keyword_release(keyword)
653 :
654 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_2C_MATRIX", &
655 : description="Report accuracy for the inverse/sqrt of the 2-center integral matrix.", &
656 223008 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
657 223008 : CALL section_add_keyword(section, keyword)
658 223008 : CALL keyword_release(keyword)
659 :
660 : CALL keyword_create( &
661 : keyword, __LOCATION__, &
662 : name="CALC_COND_NUM", &
663 : variants=["CALC_CONDITION_NUMBER"], &
664 : description="Calculate the condition number of integral matrices.", &
665 : usage="CALC_COND_NUM", &
666 : default_l_val=.FALSE., &
667 446016 : lone_keyword_l_val=.TRUE.)
668 223008 : CALL section_add_keyword(section, keyword)
669 223008 : CALL keyword_release(keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="SQRT_ORDER", &
672 : description="Order of the iteration method for the calculation of "// &
673 : "the sqrt of 2-center integral matrix.", &
674 223008 : default_i_val=3)
675 223008 : CALL section_add_keyword(section, keyword)
676 223008 : CALL keyword_release(keyword)
677 :
678 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
679 : description="Threshold used for lanczos estimates.", &
680 223008 : default_r_val=1.0E-3_dp)
681 223008 : CALL section_add_keyword(section, keyword)
682 223008 : CALL keyword_release(keyword)
683 :
684 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_ORB", &
685 : description="Sets precision of the integral tensors.", &
686 : variants=["KP_EPS_PGF_ORB"], &
687 446016 : default_r_val=1.0E-5_dp)
688 223008 : CALL section_add_keyword(section, keyword)
689 223008 : CALL keyword_release(keyword)
690 :
691 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
692 : description="Maximum number of lanczos iterations.", &
693 223008 : usage="MAX_ITER_LANCZOS ", default_i_val=500)
694 223008 : CALL section_add_keyword(section, keyword)
695 223008 : CALL keyword_release(keyword)
696 :
697 : CALL keyword_create(keyword, __LOCATION__, name="RI_FLAVOR", &
698 : description="Flavor of RI: how to contract 3-center integrals", &
699 : enum_c_vals=s2a("MO", "RHO"), &
700 : enum_desc=s2a("with MO coefficients", "with density matrix"), &
701 : enum_i_vals=[ri_mo, ri_pmat], &
702 223008 : default_i_val=ri_pmat)
703 223008 : CALL section_add_keyword(section, keyword)
704 223008 : CALL keyword_release(keyword)
705 :
706 : CALL keyword_create(keyword, __LOCATION__, name="MIN_BLOCK_SIZE", &
707 : description="Minimum tensor block size.", &
708 223008 : default_i_val=4)
709 223008 : CALL section_add_keyword(section, keyword)
710 223008 : CALL keyword_release(keyword)
711 :
712 : CALL keyword_create(keyword, __LOCATION__, name="MAX_BLOCK_SIZE_MO", &
713 : description="Maximum tensor block size for MOs.", &
714 223008 : default_i_val=64)
715 223008 : CALL section_add_keyword(section, keyword)
716 223008 : CALL keyword_release(keyword)
717 :
718 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_CUT", &
719 : description="Memory reduction factor. This keyword controls the batching of tensor "// &
720 : "contractions into smaller, more manageable chunks. The details vary "// &
721 : "depending on the RI_FLAVOR.", &
722 223008 : default_i_val=3)
723 223008 : CALL section_add_keyword(section, keyword)
724 223008 : CALL keyword_release(keyword)
725 :
726 : CALL keyword_create(keyword, __LOCATION__, name="FLAVOR_SWITCH_MEMORY_CUT", &
727 : description="Memory reduction factor to be applied upon RI_FLAVOR switching "// &
728 : "from MO to RHO. The RHO flavor typically requires more memory, "// &
729 : "and depending on the ressources available, a higher MEMORY_CUT.", &
730 223008 : default_i_val=3)
731 223008 : CALL section_add_keyword(section, keyword)
732 223008 : CALL keyword_release(keyword)
733 :
734 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
735 : description="Section of possible print options in the RI-HFX code.", &
736 223008 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
737 :
738 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_PROGRESS_BAR", &
739 : variants=s2a("PROGRESS_BAR", "PROGRESS", "KP_PROGRESS", "KP_PROGRESS_BAR"), &
740 : description="Whether a progress bar for individual SCF steps should be printed. "// &
741 : "In RI-HFXk, an expensive triple loop runs over periodic images and "// &
742 : "atomic pairs. This printing option tracks the progress of this loop "// &
743 : "in real time. Note that some work also takes place before the loop "// &
744 : "starts, and the time spent doing it depends on the value of "// &
745 : "KP_STACK_SIZE (larger = faster, but more memory used).", &
746 223008 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
747 223008 : CALL section_add_keyword(subsection, keyword)
748 223008 : CALL keyword_release(keyword)
749 :
750 : !TODO: add a incentive to restart from GGA calculation? Test that it improves things
751 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_MEMORY_ESTIMATE", &
752 : variants=s2a("MEMORY_ESTIMATE"), &
753 : description="Calculate and print a rough upper bound estimate of the memory "// &
754 : "required to run a RI-HFXk ENERGY calculation. Note that a fair "// &
755 : "amount of computing must take place before this estimate can be "// &
756 : "produced. If the calculation runs out of memory beforehand, "// &
757 : "use more resources, or change the value of memory related keywords "// &
758 : "(e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). "// &
759 : "The estimate is more accurate when restarting from a (GGA) wavefunction. "// &
760 : "Calculations involving forces will require more memory than this estimate.", &
761 223008 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
762 223008 : CALL section_add_keyword(subsection, keyword)
763 223008 : CALL keyword_release(keyword)
764 :
765 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_INFO", &
766 : description="Controls the printing of DBCSR tensor log in RI HFX.", &
767 223008 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
768 223008 : CALL section_add_subsection(subsection, print_key)
769 223008 : CALL section_release(print_key)
770 :
771 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_DENSITY_COEFFS", &
772 : description="Controls the printing of the projection of the elecontric "// &
773 : "density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), "// &
774 : "where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC", &
775 : print_level=high_print_level, filename="RI_DENSITY_COEFFS", &
776 223008 : common_iter_levels=3)
777 :
778 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLY_BY_RI_2C_INTEGRALS", &
779 : variants=s2a("MULT_BY_RI", "MULT_BY_S", "MULT_BY_RI_INTS"), &
780 : description="Whether the RI density coefficients to be printed should "// &
781 : "be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. "// &
782 : "Not compatible with the SKIP_RI_METRIC keyword.", &
783 223008 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
784 223008 : CALL section_add_keyword(print_key, keyword)
785 223008 : CALL keyword_release(keyword)
786 :
787 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_RI_METRIC", &
788 : variants=s2a("SKIP_INVERSE", "SKIP_2C_INTS", "SKIP_2C_INTEGRALS"), &
789 : description="Skip the calculation, inversion, and contraction of the 2-center RI "// &
790 : "metric integrals. The printed coefficients are only the contraction of the "// &
791 : "density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) "// &
792 : "Allows for memory savings when printing the RI density coefficients.", &
793 223008 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
794 223008 : CALL section_add_keyword(print_key, keyword)
795 223008 : CALL keyword_release(keyword)
796 :
797 : CALL keyword_create(keyword, __LOCATION__, name="FILE_FORMAT", &
798 : description="Format of file containing density fitting coefficients: "// &
799 : "BASIC(default)-original format; EXTENDED-format with basis set info.", &
800 223008 : default_c_val="BASIC")
801 223008 : CALL section_add_keyword(print_key, keyword)
802 223008 : CALL keyword_release(keyword)
803 :
804 223008 : CALL section_add_subsection(subsection, print_key)
805 223008 : CALL section_release(print_key)
806 :
807 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_METRIC_2C_INTS", &
808 : description="Controls the printing of RI 2-center integrals for the "// &
809 : "HFX potential.", &
810 : print_level=high_print_level, filename="RI_2C_INTS", &
811 223008 : common_iter_levels=3)
812 223008 : CALL section_add_subsection(subsection, print_key)
813 223008 : CALL section_release(print_key)
814 :
815 223008 : CALL section_add_subsection(section, subsection)
816 223008 : CALL section_release(subsection)
817 :
818 223008 : END SUBROUTINE create_hf_ri_section
819 :
820 : END MODULE input_cp2k_hfx
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