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 : 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 229680 : 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 229680 : 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 689040 : citations=[Guidon2008, Guidon2009])
66 :
67 229680 : 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 229680 : usage="FRACTION 1.0", default_r_val=1.0_dp)
75 229680 : CALL section_add_keyword(section, keyword)
76 229680 : 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 229680 : usage="TREAT_LSD_IN_CORE TRUE", default_l_val=.FALSE.)
83 229680 : CALL section_add_keyword(section, keyword)
84 229680 : 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 229680 : usage="PW_HFX FALSE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
90 229680 : CALL section_add_keyword(section, keyword)
91 229680 : 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 229680 : usage="PW_HFX_BLOCKSIZE 20", default_i_val=20)
97 229680 : CALL section_add_keyword(section, keyword)
98 229680 : CALL keyword_release(keyword)
99 :
100 229680 : 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 229680 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
104 229680 : CALL section_add_subsection(section, print_key)
105 229680 : CALL section_release(print_key)
106 :
107 229680 : CALL create_hf_pbc_section(subsection)
108 229680 : CALL section_add_subsection(section, subsection)
109 229680 : CALL section_release(subsection)
110 :
111 229680 : CALL create_hf_screening_section(subsection)
112 229680 : CALL section_add_subsection(section, subsection)
113 229680 : CALL section_release(subsection)
114 :
115 229680 : CALL create_hf_potential_section(subsection)
116 229680 : CALL section_add_subsection(section, subsection)
117 229680 : CALL section_release(subsection)
118 :
119 229680 : CALL create_hf_load_balance_section(subsection)
120 229680 : CALL section_add_subsection(section, subsection)
121 229680 : CALL section_release(subsection)
122 :
123 229680 : CALL create_hf_memory_section(subsection)
124 229680 : CALL section_add_subsection(section, subsection)
125 229680 : CALL section_release(subsection)
126 :
127 229680 : CALL create_hf_ri_section(subsection)
128 229680 : CALL section_add_subsection(section, subsection)
129 229680 : CALL section_release(subsection)
130 :
131 229680 : 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 229680 : 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 229680 : 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 459360 : citations=[guidon2008])
151 :
152 229680 : 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 229680 : default_i_val=64)
159 229680 : CALL section_add_keyword(section, keyword)
160 229680 : 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 229680 : default_i_val=-1)
169 229680 : CALL section_add_keyword(section, keyword)
170 229680 : CALL keyword_release(keyword)
171 :
172 229680 : 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 229680 : default_l_val=.FALSE.)
181 229680 : CALL section_add_keyword(section, keyword)
182 229680 : CALL keyword_release(keyword)
183 :
184 229680 : 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 229680 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
188 229680 : CALL section_add_subsection(section, print_key)
189 :
190 229680 : 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 229680 : lone_keyword_l_val=.TRUE.)
196 229680 : CALL section_add_keyword(print_key, keyword)
197 229680 : CALL keyword_release(keyword)
198 229680 : CALL section_release(print_key)
199 :
200 229680 : 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 229680 : SUBROUTINE create_hf_potential_section(section)
210 : TYPE(section_type), POINTER :: section
211 :
212 : TYPE(keyword_type), POINTER :: keyword
213 :
214 229680 : 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 689040 : citations=[guidon2008, guidon2009])
219 :
220 229680 : NULLIFY (keyword)
221 : CALL keyword_create( &
222 : keyword, __LOCATION__, &
223 : name="POTENTIAL_TYPE", &
224 : description="Which interaction potential should be used "// &
225 : "(Coulomb, longrange or shortrange).", &
226 : usage="POTENTIAL_TYPE SHORTRANGE", &
227 : enum_c_vals=s2a("COULOMB", "SHORTRANGE", "LONGRANGE", "MIX_CL", "GAUSSIAN", &
228 : "MIX_LG", "IDENTITY", "TRUNCATED", "MIX_CL_TRUNC"), &
229 : enum_i_vals=[do_potential_coulomb, do_potential_short, do_potential_long, &
230 : do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, &
231 : do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc], &
232 : enum_desc=s2a("Coulomb potential: $\frac{1}{r}$", &
233 : "Shortrange potential: $\frac{\mathrm{erfc}(\omega \cdot r)}{r}$", &
234 : "Longrange potential: $\frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
235 : "Mix coulomb and longrange potential: $\frac{1}{r} + \frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
236 : "Damped Gaussian potential: $\exp{(-\omega^2 \cdot r^2)}$", &
237 : "Mix Gaussian and longrange potential: "// &
238 : "$\frac{\mathrm{erf}(\omega \cdot r)}{r} + \exp{(-\omega^2 \cdot r^2)}$", &
239 : "Overlap", &
240 : "Truncated coulomb potential: if (r < R_c) 1/r else 0", &
241 : "Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c"), &
242 229680 : default_i_val=do_potential_coulomb)
243 229680 : CALL section_add_keyword(section, keyword)
244 229680 : CALL keyword_release(keyword)
245 :
246 229680 : NULLIFY (keyword)
247 : CALL keyword_create( &
248 : keyword, __LOCATION__, &
249 : name="OMEGA", &
250 : description="Parameter $\omega$ for short/longrange interaction", &
251 : usage="OMEGA 0.5", &
252 229680 : default_r_val=0.0_dp)
253 229680 : CALL section_add_keyword(section, keyword)
254 229680 : CALL keyword_release(keyword)
255 :
256 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
257 : description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
258 : "Only valid when doing a mixed potential calculation", &
259 229680 : usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
260 229680 : CALL section_add_keyword(section, keyword)
261 229680 : CALL keyword_release(keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
264 : description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
265 : "Only valid when doing a mixed potential calculation", &
266 229680 : usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
267 229680 : CALL section_add_keyword(section, keyword)
268 229680 : CALL keyword_release(keyword)
269 :
270 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_GAUSSIAN", &
271 : description="Scales Hartree-Fock contribution arising from a gaussian potential. "// &
272 : "Only valid when doing a mixed potential calculation", &
273 229680 : usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
274 229680 : CALL section_add_keyword(section, keyword)
275 229680 : CALL keyword_release(keyword)
276 :
277 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
278 : description="Determines cutoff radius (in Angstroms) for the truncated $\frac{1}{r}$ "// &
279 : "potential or the shortrange $\frac{\mathrm{erfc}(\omega \cdot r)}{r}$ potential. Default value "// &
280 : "for shortrange potential when this keyword is omitted is solved from "// &
281 : "$\frac{\mathrm{erfc}(\omega \cdot r)}{r} = \epsilon_{\mathrm{schwarz}}$ "// &
282 : "by Newton-Raphson method, with $\epsilon_{\mathrm{schwarz}}$ set by SCREENING/EPS_SCHWARZ", &
283 : usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, & ! default_r_val=10.0_dp,&
284 229680 : unit_str="angstrom")
285 229680 : CALL section_add_keyword(section, keyword)
286 229680 : CALL keyword_release(keyword)
287 :
288 : CALL keyword_create( &
289 : keyword, __LOCATION__, &
290 : name="T_C_G_DATA", &
291 : description="Location of the file t_c_g.dat that contains the data for the "// &
292 : "evaluation of the truncated gamma function ", &
293 : usage="T_C_G_DATA /data/t_c_g.dat", &
294 229680 : default_c_val="t_c_g.dat")
295 229680 : CALL section_add_keyword(section, keyword)
296 229680 : CALL keyword_release(keyword)
297 :
298 229680 : END SUBROUTINE create_hf_potential_section
299 :
300 : !****f* input_cp2k_dft/create_hf_screening_section [1.0] *
301 :
302 : ! **************************************************************************************************
303 : !> \brief creates the input section for the hf screening part
304 : !> \param section the section to create
305 : !> \author Manuel Guidon
306 : ! **************************************************************************************************
307 229680 : SUBROUTINE create_hf_screening_section(section)
308 : TYPE(section_type), POINTER :: section
309 :
310 : TYPE(keyword_type), POINTER :: keyword
311 :
312 229680 : CPASSERT(.NOT. ASSOCIATED(section))
313 : CALL section_create(section, __LOCATION__, name="SCREENING", &
314 : description="Sets up screening parameters if requested ", &
315 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
316 689040 : citations=[guidon2008, guidon2009])
317 :
318 229680 : NULLIFY (keyword)
319 : CALL keyword_create( &
320 : keyword, __LOCATION__, &
321 : name="EPS_SCHWARZ", &
322 : description="Screens the near field part of the electronic repulsion "// &
323 : "integrals using the Schwarz inequality for the given "// &
324 : "threshold.", &
325 : usage="EPS_SCHWARZ 1.0E-6", &
326 229680 : default_r_val=1.0E-10_dp)
327 229680 : CALL section_add_keyword(section, keyword)
328 229680 : CALL keyword_release(keyword)
329 :
330 229680 : NULLIFY (keyword)
331 : CALL keyword_create( &
332 : keyword, __LOCATION__, &
333 : name="EPS_SCHWARZ_FORCES", &
334 : description="Screens the near field part of the electronic repulsion "// &
335 : "integrals using the Schwarz inequality for the given "// &
336 : "threshold. This will be approximately the accuracy of the forces, "// &
337 : "and should normally be similar to EPS_SCF. Default value is 100*EPS_SCHWARZ.", &
338 : usage="EPS_SCHWARZ_FORCES 1.0E-5", &
339 229680 : default_r_val=1.0E-6_dp)
340 229680 : CALL section_add_keyword(section, keyword)
341 229680 : CALL keyword_release(keyword)
342 :
343 229680 : NULLIFY (keyword)
344 : CALL keyword_create( &
345 : keyword, __LOCATION__, &
346 : name="SCREEN_P_FORCES", &
347 : description="Screens the electronic repulsion integrals for the forces "// &
348 : "using the density matrix. Will be disabled for the "// &
349 : "response part of forces in MP2/RPA/TDDFT. "// &
350 : "This results in a significant speedup for large systems, "// &
351 : "but might require a somewhat tigher EPS_SCHWARZ_FORCES.", &
352 : usage="SCREEN_P_FORCES TRUE", &
353 229680 : default_l_val=.TRUE.)
354 229680 : CALL section_add_keyword(section, keyword)
355 229680 : CALL keyword_release(keyword)
356 :
357 229680 : NULLIFY (keyword)
358 : CALL keyword_create(keyword, __LOCATION__, name="SCREEN_ON_INITIAL_P", &
359 : description="Screen on an initial density matrix. For the first MD step"// &
360 : " this matrix must be provided by a Restart File.", &
361 229680 : usage="SCREEN_ON_INITIAL_P TRUE", default_l_val=.FALSE.)
362 229680 : CALL section_add_keyword(section, keyword)
363 229680 : CALL keyword_release(keyword)
364 :
365 229680 : NULLIFY (keyword)
366 : CALL keyword_create(keyword, __LOCATION__, name="P_SCREEN_CORRECTION_FACTOR", &
367 : description="Recalculates integrals on the fly if the actual density matrix is"// &
368 : " larger by a given factor than the initial one. If the factor is set"// &
369 : " to 0.0_dp, this feature is disabled.", &
370 229680 : usage="P_SCREEN_CORRECTION_FACTOR 0.0_dp", default_r_val=0.0_dp)
371 229680 : CALL section_add_keyword(section, keyword)
372 229680 : CALL keyword_release(keyword)
373 :
374 229680 : END SUBROUTINE create_hf_screening_section
375 :
376 : ! **************************************************************************************************
377 : !> \brief creates the input section for the hf-pbc part
378 : !> \param section the section to create
379 : !> \author Manuel Guidon
380 : ! **************************************************************************************************
381 229680 : SUBROUTINE create_hf_pbc_section(section)
382 : TYPE(section_type), POINTER :: section
383 :
384 : TYPE(keyword_type), POINTER :: keyword
385 :
386 229680 : CPASSERT(.NOT. ASSOCIATED(section))
387 : CALL section_create(section, __LOCATION__, name="PERIODIC", &
388 : description="Sets up periodic boundary condition parameters if requested ", &
389 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
390 689040 : citations=[guidon2008, guidon2009])
391 229680 : NULLIFY (keyword)
392 : CALL keyword_create( &
393 : keyword, __LOCATION__, &
394 : name="NUMBER_OF_SHELLS", &
395 : description="Number of shells taken into account for periodicity. "// &
396 : "By default, cp2k tries to automatically evaluate this number. "// &
397 : "This algorithm might be to conservative, resulting in some overhead. "// &
398 : "You can try to adjust this number in order to make a calculation cheaper. ", &
399 : usage="NUMBER_OF_SHELLS 2", &
400 229680 : default_i_val=-1)
401 229680 : CALL section_add_keyword(section, keyword)
402 229680 : CALL keyword_release(keyword)
403 :
404 229680 : END SUBROUTINE create_hf_pbc_section
405 :
406 : ! **************************************************************************************************
407 : !> \brief creates the input section for the hf-memory part
408 : !> \param section the section to create
409 : !> \author Manuel Guidon
410 : ! **************************************************************************************************
411 229680 : SUBROUTINE create_hf_memory_section(section)
412 : TYPE(section_type), POINTER :: section
413 :
414 : TYPE(keyword_type), POINTER :: keyword
415 :
416 229680 : CPASSERT(.NOT. ASSOCIATED(section))
417 : CALL section_create(section, __LOCATION__, name="MEMORY", &
418 : description="Sets up memory parameters for the storage of the ERI's if requested ", &
419 : n_keywords=1, n_subsections=0, repeats=.FALSE., &
420 459360 : citations=[guidon2008])
421 229680 : NULLIFY (keyword)
422 : CALL keyword_create( &
423 : keyword, __LOCATION__, &
424 : name="EPS_STORAGE_SCALING", &
425 : variants=["EPS_STORAGE"], &
426 : description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// &
427 : "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", &
428 : usage="EPS_STORAGE 1.0E-2", &
429 459360 : default_r_val=1.0E0_dp)
430 229680 : CALL section_add_keyword(section, keyword)
431 229680 : CALL keyword_release(keyword)
432 :
433 : CALL keyword_create( &
434 : keyword, __LOCATION__, &
435 : name="MAX_MEMORY", &
436 : description="Defines the maximum amount of memory [MiB] to be consumed by the full HFX module. "// &
437 : "All temporary buffers and helper arrays are subtracted from this number. "// &
438 : "What remains will be used for storage of integrals. NOTE: This number "// &
439 : "is assumed to represent the memory available to one MPI process. "// &
440 : "When running a threaded version, cp2k automatically takes care of "// &
441 : "distributing the memory among all the threads within a process.", &
442 : usage="MAX_MEMORY 256", &
443 229680 : default_i_val=512)
444 229680 : CALL section_add_keyword(section, keyword)
445 229680 : CALL keyword_release(keyword)
446 :
447 : CALL keyword_create( &
448 : keyword, __LOCATION__, &
449 : name="STORAGE_LOCATION", &
450 : description="Loaction where ERI's are stored if MAX_DISK_SPACE /=0 "// &
451 : "Expects a path to a directory. ", &
452 : usage="STORAGE_LOCATION /data/scratch", &
453 229680 : default_c_val=".")
454 229680 : CALL section_add_keyword(section, keyword)
455 229680 : CALL keyword_release(keyword)
456 :
457 : CALL keyword_create( &
458 : keyword, __LOCATION__, &
459 : name="MAX_DISK_SPACE", &
460 : description="Defines the maximum amount of disk space [MiB] used to store precomputed "// &
461 : "compressed four-center integrals. If 0, nothing is stored to disk", &
462 : usage="MAX_DISK_SPACE 256", &
463 229680 : default_i_val=0)
464 229680 : CALL section_add_keyword(section, keyword)
465 229680 : CALL keyword_release(keyword)
466 :
467 : CALL keyword_create(keyword, __LOCATION__, name="TREAT_FORCES_IN_CORE", &
468 : description="Determines whether the derivative ERI's should be stored to RAM or not. "// &
469 : "Only meaningful when performing Ehrenfest MD. "// &
470 : "Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.", &
471 229680 : usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.FALSE.)
472 229680 : CALL section_add_keyword(section, keyword)
473 229680 : CALL keyword_release(keyword)
474 :
475 229680 : END SUBROUTINE create_hf_memory_section
476 :
477 : ! **************************************************************************************************
478 : !> \brief ...
479 : !> \param section ...
480 : ! **************************************************************************************************
481 229680 : SUBROUTINE create_hf_ri_section(section)
482 : TYPE(section_type), POINTER :: section
483 :
484 : TYPE(keyword_type), POINTER :: keyword
485 : TYPE(section_type), POINTER :: print_key, subsection
486 :
487 229680 : NULLIFY (keyword, print_key, subsection)
488 :
489 229680 : CPASSERT(.NOT. ASSOCIATED(section))
490 : CALL section_create(section, __LOCATION__, name="RI", &
491 : description="Parameters for RI methods in HFX, including RI-HFXk with "// &
492 : "k-point sampling. All keywords relevant to RI-HFXk have an "// &
493 229680 : "alias starting with KP_")
494 :
495 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
496 : description="controls the activation of RI", &
497 : usage="&RI T", &
498 : default_l_val=.FALSE., &
499 229680 : lone_keyword_l_val=.TRUE.)
500 229680 : CALL section_add_keyword(section, keyword)
501 229680 : CALL keyword_release(keyword)
502 :
503 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
504 : description="Filter threshold for DBT tensor contraction.", &
505 : variants=["KP_EPS_FILTER"], &
506 459360 : default_r_val=1.0E-09_dp)
507 229680 : CALL section_add_keyword(section, keyword)
508 229680 : CALL keyword_release(keyword)
509 :
510 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_2C", &
511 : description="Filter threshold for 2c integrals. Default should be kept.", &
512 229680 : default_r_val=1.0E-12_dp)
513 229680 : CALL section_add_keyword(section, keyword)
514 229680 : CALL keyword_release(keyword)
515 :
516 : CALL keyword_create(keyword, __LOCATION__, &
517 : name="EPS_STORAGE_SCALING", &
518 : description="Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold "// &
519 : "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
520 229680 : default_r_val=0.01_dp)
521 229680 : CALL section_add_keyword(section, keyword)
522 229680 : CALL keyword_release(keyword)
523 :
524 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER_MO", &
525 : description="Filter threshold for contraction of 3-center integrals with MOs. "// &
526 : "Default should be kept.", &
527 229680 : default_r_val=1.0E-12_dp)
528 229680 : CALL section_add_keyword(section, keyword)
529 229680 : CALL keyword_release(keyword)
530 :
531 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
532 : description="The range parameter for the short range operator (in 1/a0). "// &
533 : "Default is OMEGA from INTERACTION_POTENTIAL. ", &
534 : variants=["KP_OMEGA"], &
535 : default_r_val=0.0_dp, &
536 459360 : repeats=.FALSE.)
537 229680 : CALL section_add_keyword(section, keyword)
538 229680 : CALL keyword_release(keyword)
539 :
540 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
541 : description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
542 : "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
543 : variants=["KP_CUTOFF_RADIUS"], &
544 : default_r_val=0.0_dp, &
545 : repeats=.FALSE., &
546 459360 : unit_str="angstrom")
547 229680 : CALL section_add_keyword(section, keyword)
548 229680 : CALL keyword_release(keyword)
549 :
550 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_COULOMB", &
551 : description="Scales Hartree-Fock contribution arising from a coulomb potential. "// &
552 : "Only valid when doing a mixed potential calculation. "// &
553 : "Default is SCALE_COULOMB from INTERACTION_POTENTIAL", &
554 229680 : usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
555 229680 : CALL section_add_keyword(section, keyword)
556 229680 : CALL keyword_release(keyword)
557 :
558 : CALL keyword_create(keyword, __LOCATION__, name="SCALE_LONGRANGE", &
559 : description="Scales Hartree-Fock contribution arising from a longrange potential. "// &
560 : "Only valid when doing a mixed potential calculation. "// &
561 : "Default if SCALE_LONGRANGE from INTERACTION_POTENTIAL", &
562 229680 : usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
563 229680 : CALL section_add_keyword(section, keyword)
564 229680 : CALL keyword_release(keyword)
565 :
566 : CALL keyword_create(keyword, __LOCATION__, name="KP_NGROUPS", &
567 : description="The number of MPI subgroup that work in parallel during the SCF. "// &
568 : "The default value is 1. Using N subgroups should speed up the "// &
569 : "calculation by a factor ~N, at the cost of N times more memory usage.", &
570 : variants=["NGROUPS"], &
571 : usage="KP_NGROUPS {int}", &
572 : repeats=.FALSE., &
573 459360 : default_i_val=1)
574 229680 : CALL section_add_keyword(section, keyword)
575 229680 : CALL keyword_release(keyword)
576 :
577 : CALL keyword_create(keyword, __LOCATION__, name="KP_USE_DELTA_P", &
578 : description="This kweyword controls whether the KS matrix at each SCF cycle "// &
579 : "is built by adding the contribution of the denisty difference (wrt to previous step) "// &
580 : "to the KS matrix of the previous step. As the SCF converges, the density fluctuations "// &
581 : "get smaller and sparsity increases, leading to faster SCF steps. Not always "// &
582 : "numerically stable => turn off if SCF struggles to converge.", &
583 : variants=s2a("USE_DELTA_P", "KP_USE_P_DIFF", "USE_P_DIFF"), &
584 : usage="KP_USE_DELTA_P {logical}", &
585 : repeats=.FALSE., &
586 229680 : default_l_val=.TRUE.)
587 229680 : CALL section_add_keyword(section, keyword)
588 229680 : CALL keyword_release(keyword)
589 :
590 : CALL keyword_create(keyword, __LOCATION__, name="KP_STACK_SIZE", &
591 : description="When doing contraction over periodic cells of the type: "// &
592 : "T_mu^a,nu^b,P^c = (mu^a nu^b | Q^d) * (Q^d | P^c), with "// &
593 : "a,b,c,d labeling cells, there are in principle Ncells "// &
594 : "contractions taking place. Because a smaller number of "// &
595 : "contractions involving larger tensors is more efficient, "// &
596 : "the tensors can be stacked along the d direction. STCK_SIZE "// &
597 : "controls the size of this stack. Larger stacks are more efficient, "// &
598 : "but required more memory.", &
599 : variants=["STACK_SIZE"], &
600 : usage="KP_STACK_SIZE {int}", &
601 : repeats=.FALSE., &
602 459360 : default_i_val=16)
603 229680 : CALL section_add_keyword(section, keyword)
604 229680 : CALL keyword_release(keyword)
605 :
606 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_BUMP_FACTOR", &
607 : variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
608 : description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
609 : "All basis elements within that radius contribute with full weight. "// &
610 : "All basis elements beyond that radius have decaying weight, from "// &
611 : "1 at the bump radius, to zero at the RI extension radius. The "// &
612 : "bump radius is calculated as a fraction of the RI extension radius: "// &
613 : "bump radius = KP_RI_NUMP_FACTOR * RI extension radius", &
614 : default_r_val=0.85_dp, &
615 229680 : repeats=.FALSE.)
616 229680 : CALL section_add_keyword(section, keyword)
617 229680 : CALL keyword_release(keyword)
618 :
619 : CALL keyword_create(keyword, __LOCATION__, name="RI_METRIC", &
620 : description="The type of RI operator. "// &
621 : "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// &
622 : "The standard "// &
623 : "Coulomb operator cannot be used in periodic systems.", &
624 : usage="RI_METRIC {string}", &
625 : repeats=.FALSE., &
626 : variants=["KP_RI_METRIC"], &
627 : default_i_val=0, &
628 : enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
629 : enum_desc=s2a("Same as HFX operator", &
630 : "Standard Coulomb operator: 1/r", &
631 : "Overlap", &
632 : "Truncated Coulomb operator: 1/r if (r<R_c), 0 otherwise ", &
633 : "Short range: erfc(omega*r)/r"), &
634 : enum_i_vals=[0, do_potential_coulomb, do_potential_id, do_potential_truncated, &
635 459360 : do_potential_short])
636 229680 : CALL section_add_keyword(section, keyword)
637 229680 : CALL keyword_release(keyword)
638 :
639 : CALL keyword_create(keyword, __LOCATION__, name="2C_MATRIX_FUNCTIONS", &
640 : description="Methods for matrix inverse and matrix square root.", &
641 : default_i_val=hfx_ri_do_2c_cholesky, &
642 : enum_c_vals=s2a("DIAG", "CHOLESKY", "ITER"), &
643 : enum_desc=s2a("Diagonalization with eigenvalue quenching: stable", &
644 : "Cholesky: not stable in case of ill-conditioned RI basis", &
645 : "Iterative algorithms: linear scaling "// &
646 : "Hotelling's method for inverse and Newton-Schulz iteration for matrix square root"), &
647 229680 : enum_i_vals=[hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter])
648 229680 : CALL section_add_keyword(section, keyword)
649 229680 : CALL keyword_release(keyword)
650 :
651 : CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGVAL", &
652 : description="Throw away linear combinations of RI basis functions with a small eigenvalue, "// &
653 : "this is applied only if 2C_MATRIX_FUNCTIONS DIAG", &
654 229680 : default_r_val=1.0e-7_dp)
655 229680 : CALL section_add_keyword(section, keyword)
656 229680 : CALL keyword_release(keyword)
657 :
658 : CALL keyword_create(keyword, __LOCATION__, name="CHECK_2C_MATRIX", &
659 : description="Report accuracy for the inverse/sqrt of the 2-center integral matrix.", &
660 229680 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
661 229680 : CALL section_add_keyword(section, keyword)
662 229680 : CALL keyword_release(keyword)
663 :
664 : CALL keyword_create( &
665 : keyword, __LOCATION__, &
666 : name="CALC_COND_NUM", &
667 : variants=["CALC_CONDITION_NUMBER"], &
668 : description="Calculate the condition number of integral matrices.", &
669 : usage="CALC_COND_NUM", &
670 : default_l_val=.FALSE., &
671 459360 : lone_keyword_l_val=.TRUE.)
672 229680 : CALL section_add_keyword(section, keyword)
673 229680 : CALL keyword_release(keyword)
674 :
675 : CALL keyword_create(keyword, __LOCATION__, name="SQRT_ORDER", &
676 : description="Order of the iteration method for the calculation of "// &
677 : "the sqrt of 2-center integral matrix.", &
678 229680 : default_i_val=3)
679 229680 : CALL section_add_keyword(section, keyword)
680 229680 : CALL keyword_release(keyword)
681 :
682 : CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
683 : description="Threshold used for lanczos estimates.", &
684 229680 : default_r_val=1.0E-3_dp)
685 229680 : CALL section_add_keyword(section, keyword)
686 229680 : CALL keyword_release(keyword)
687 :
688 : CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_ORB", &
689 : description="Sets precision of the integral tensors.", &
690 : variants=["KP_EPS_PGF_ORB"], &
691 459360 : default_r_val=1.0E-5_dp)
692 229680 : CALL section_add_keyword(section, keyword)
693 229680 : CALL keyword_release(keyword)
694 :
695 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
696 : description="Maximum number of lanczos iterations.", &
697 229680 : usage="MAX_ITER_LANCZOS ", default_i_val=500)
698 229680 : CALL section_add_keyword(section, keyword)
699 229680 : CALL keyword_release(keyword)
700 :
701 : CALL keyword_create(keyword, __LOCATION__, name="RI_FLAVOR", &
702 : description="Flavor of RI: how to contract 3-center integrals", &
703 : enum_c_vals=s2a("MO", "RHO"), &
704 : enum_desc=s2a("with MO coefficients", "with density matrix"), &
705 : enum_i_vals=[ri_mo, ri_pmat], &
706 229680 : default_i_val=ri_pmat)
707 229680 : CALL section_add_keyword(section, keyword)
708 229680 : CALL keyword_release(keyword)
709 :
710 : CALL keyword_create(keyword, __LOCATION__, name="MIN_BLOCK_SIZE", &
711 : description="Minimum tensor block size.", &
712 229680 : default_i_val=4)
713 229680 : CALL section_add_keyword(section, keyword)
714 229680 : CALL keyword_release(keyword)
715 :
716 : CALL keyword_create(keyword, __LOCATION__, name="MAX_BLOCK_SIZE_MO", &
717 : description="Maximum tensor block size for MOs.", &
718 229680 : default_i_val=64)
719 229680 : CALL section_add_keyword(section, keyword)
720 229680 : CALL keyword_release(keyword)
721 :
722 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_CUT", &
723 : description="Memory reduction factor. This keyword controls the batching of tensor "// &
724 : "contractions into smaller, more manageable chunks. The details vary "// &
725 : "depending on the RI_FLAVOR.", &
726 229680 : default_i_val=3)
727 229680 : CALL section_add_keyword(section, keyword)
728 229680 : CALL keyword_release(keyword)
729 :
730 : CALL keyword_create(keyword, __LOCATION__, name="FLAVOR_SWITCH_MEMORY_CUT", &
731 : description="Memory reduction factor to be applied upon RI_FLAVOR switching "// &
732 : "from MO to RHO. The RHO flavor typically requires more memory, "// &
733 : "and depending on the ressources available, a higher MEMORY_CUT.", &
734 229680 : default_i_val=3)
735 229680 : CALL section_add_keyword(section, keyword)
736 229680 : CALL keyword_release(keyword)
737 :
738 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
739 : description="Section of possible print options in the RI-HFX code.", &
740 229680 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
741 :
742 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_PROGRESS_BAR", &
743 : variants=s2a("PROGRESS_BAR", "PROGRESS", "KP_PROGRESS", "KP_PROGRESS_BAR"), &
744 : description="Whether a progress bar for individual SCF steps should be printed. "// &
745 : "In RI-HFXk, an expensive triple loop runs over periodic images and "// &
746 : "atomic pairs. This printing option tracks the progress of this loop "// &
747 : "in real time. Note that some work also takes place before the loop "// &
748 : "starts, and the time spent doing it depends on the value of "// &
749 : "KP_STACK_SIZE (larger = faster, but more memory used).", &
750 229680 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
751 229680 : CALL section_add_keyword(subsection, keyword)
752 229680 : CALL keyword_release(keyword)
753 :
754 : !TODO: add a incentive to restart from GGA calculation? Test that it improves things
755 : CALL keyword_create(keyword, __LOCATION__, name="KP_RI_MEMORY_ESTIMATE", &
756 : variants=s2a("MEMORY_ESTIMATE"), &
757 : description="Calculate and print a rough upper bound estimate of the memory "// &
758 : "required to run a RI-HFXk ENERGY calculation. Note that a fair "// &
759 : "amount of computing must take place before this estimate can be "// &
760 : "produced. If the calculation runs out of memory beforehand, "// &
761 : "use more resources, or change the value of memory related keywords "// &
762 : "(e.g. KP_NGROUPS, interaction potential parameters, KP_STACK_SIZE). "// &
763 : "The estimate is more accurate when restarting from a (GGA) wavefunction. "// &
764 : "Calculations involving forces will require more memory than this estimate.", &
765 229680 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
766 229680 : CALL section_add_keyword(subsection, keyword)
767 229680 : CALL keyword_release(keyword)
768 :
769 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_INFO", &
770 : description="Controls the printing of DBCSR tensor log in RI HFX.", &
771 229680 : print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
772 229680 : CALL section_add_subsection(subsection, print_key)
773 229680 : CALL section_release(print_key)
774 :
775 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_DENSITY_COEFFS", &
776 : description="Controls the printing of the projection of the elecontric "// &
777 : "density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), "// &
778 : "where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC", &
779 : print_level=high_print_level, filename="RI_DENSITY_COEFFS", &
780 229680 : common_iter_levels=3)
781 :
782 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLY_BY_RI_2C_INTEGRALS", &
783 : variants=s2a("MULT_BY_RI", "MULT_BY_S", "MULT_BY_RI_INTS"), &
784 : description="Whether the RI density coefficients to be printed should "// &
785 : "be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. "// &
786 : "Not compatible with the SKIP_RI_METRIC keyword.", &
787 229680 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
788 229680 : CALL section_add_keyword(print_key, keyword)
789 229680 : CALL keyword_release(keyword)
790 :
791 : CALL keyword_create(keyword, __LOCATION__, name="SKIP_RI_METRIC", &
792 : variants=s2a("SKIP_INVERSE", "SKIP_2C_INTS", "SKIP_2C_INTEGRALS"), &
793 : description="Skip the calculation, inversion, and contraction of the 2-center RI "// &
794 : "metric integrals. The printed coefficients are only the contraction of the "// &
795 : "density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) "// &
796 : "Allows for memory savings when printing the RI density coefficients.", &
797 229680 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
798 229680 : CALL section_add_keyword(print_key, keyword)
799 229680 : CALL keyword_release(keyword)
800 :
801 : CALL keyword_create(keyword, __LOCATION__, name="FILE_FORMAT", &
802 : description="Format of file containing density fitting coefficients: "// &
803 : "BASIC(default)-original format; EXTENDED-format with basis set info.", &
804 229680 : default_c_val="BASIC")
805 229680 : CALL section_add_keyword(print_key, keyword)
806 229680 : CALL keyword_release(keyword)
807 :
808 229680 : CALL section_add_subsection(subsection, print_key)
809 229680 : CALL section_release(print_key)
810 :
811 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RI_METRIC_2C_INTS", &
812 : description="Controls the printing of RI 2-center integrals for the "// &
813 : "HFX potential.", &
814 : print_level=high_print_level, filename="RI_2C_INTS", &
815 229680 : common_iter_levels=3)
816 229680 : CALL section_add_subsection(subsection, print_key)
817 229680 : CALL section_release(print_key)
818 :
819 229680 : CALL section_add_subsection(section, subsection)
820 229680 : CALL section_release(subsection)
821 :
822 229680 : END SUBROUTINE create_hf_ri_section
823 :
824 : END MODULE input_cp2k_hfx
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