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input_cp2k_hfx.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief function that builds the hartree fock exchange section of the input
10!> \par History
11!> 09.2007 created
12!> \author Manuel Guidon
13! **************************************************************************************************
14MODULE input_cp2k_hfx
15 USE bibliography, ONLY: guidon2008, &
16 guidon2009, &
17 lin2016ace
18 USE cp_output_handling, ONLY: add_last_numeric, &
19 cp_print_key_section_create, &
20 high_print_level, &
21 medium_print_level
22 USE input_constants, ONLY: &
23 do_potential_coulomb, do_potential_gaussian, do_potential_id, do_potential_long, &
24 do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, do_potential_short, &
25 do_potential_truncated, ehrenfest, gaussian, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_diag, &
26 hfx_ri_do_2c_iter, 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
51CONTAINS
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 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 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 citations=[guidon2008, guidon2009])
70
71 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 usage="FRACTION 1.0", default_r_val=1.0_dp)
79 CALL section_add_keyword(section, keyword)
80 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 usage="TREAT_LSD_IN_CORE TRUE", default_l_val=.false.)
87 CALL section_add_keyword(section, keyword)
88 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 default_i_val=hfx_library_is_libint)
104 CALL section_add_keyword(section, keyword)
105 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 usage="PW_HFX FALSE", default_l_val=.false., lone_keyword_l_val=.true.)
111 CALL section_add_keyword(section, keyword)
112 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 usage="PW_HFX_BLOCKSIZE 20", default_i_val=20)
118 CALL section_add_keyword(section, keyword)
119 CALL keyword_release(keyword)
120
121 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 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
125 CALL section_add_subsection(section, print_key)
126 CALL section_release(print_key)
127
128 CALL create_hf_pbc_section(subsection)
129 CALL section_add_subsection(section, subsection)
130 CALL section_release(subsection)
131
132 CALL create_hf_screening_section(subsection)
133 CALL section_add_subsection(section, subsection)
134 CALL section_release(subsection)
135
136 CALL create_hf_potential_section(subsection)
137 CALL section_add_subsection(section, subsection)
138 CALL section_release(subsection)
139
140 CALL create_hf_load_balance_section(subsection)
141 CALL section_add_subsection(section, subsection)
142 CALL section_release(subsection)
143
144 CALL create_hf_memory_section(subsection)
145 CALL section_add_subsection(section, subsection)
146 CALL section_release(subsection)
147
148 CALL create_hf_ri_section(subsection)
149 CALL section_add_subsection(section, subsection)
150 CALL section_release(subsection)
151
152 CALL create_hf_ace_section(subsection)
153 CALL section_add_subsection(section, subsection)
154 CALL section_release(subsection)
155
156 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 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 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 citations=[guidon2008])
176
177 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 default_i_val=64)
184 CALL section_add_keyword(section, keyword)
185 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 default_i_val=-1)
194 CALL section_add_keyword(section, keyword)
195 CALL keyword_release(keyword)
196
197 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 default_l_val=.false.)
206 CALL section_add_keyword(section, keyword)
207 CALL keyword_release(keyword)
208
209 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 print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
213 CALL section_add_subsection(section, print_key)
214
215 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 lone_keyword_l_val=.true.)
221 CALL section_add_keyword(print_key, keyword)
222 CALL keyword_release(keyword)
223 CALL section_release(print_key)
224
225 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 SUBROUTINE create_hf_potential_section(section)
235 TYPE(section_type), POINTER :: section
236
237 TYPE(keyword_type), POINTER :: keyword
238
239 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 citations=[guidon2008, guidon2009])
245
246 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 &lt; 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 default_i_val=do_potential_coulomb)
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271
272 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 default_r_val=0.0_dp)
279 CALL section_add_keyword(section, keyword)
280 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 usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
286 CALL section_add_keyword(section, keyword)
287 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 usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
293 CALL section_add_keyword(section, keyword)
294 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 usage="SCALE_GAUSSIAN 1.0", default_r_val=1.0_dp)
300 CALL section_add_keyword(section, keyword)
301 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 unit_str="angstrom")
312 CALL section_add_keyword(section, keyword)
313 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 default_c_val="t_c_g.dat")
322 CALL section_add_keyword(section, keyword)
323 CALL keyword_release(keyword)
324
325 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 SUBROUTINE create_hf_screening_section(section)
335 TYPE(section_type), POINTER :: section
336
337 TYPE(keyword_type), POINTER :: keyword
338
339 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 citations=[guidon2008, guidon2009])
344
345 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 default_r_val=1.0e-10_dp)
353 CALL section_add_keyword(section, keyword)
354 CALL keyword_release(keyword)
355
356 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 default_r_val=1.0e-6_dp)
365 CALL section_add_keyword(section, keyword)
366 CALL keyword_release(keyword)
367
368 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 default_l_val=.true.)
379 CALL section_add_keyword(section, keyword)
380 CALL keyword_release(keyword)
381
382 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 usage="SCREEN_ON_INITIAL_P TRUE", default_l_val=.false.)
387 CALL section_add_keyword(section, keyword)
388 CALL keyword_release(keyword)
389
390 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 usage="P_SCREEN_CORRECTION_FACTOR 0.0_dp", default_r_val=0.0_dp)
396 CALL section_add_keyword(section, keyword)
397 CALL keyword_release(keyword)
398
399 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 SUBROUTINE create_hf_pbc_section(section)
407 TYPE(section_type), POINTER :: section
408
409 TYPE(keyword_type), POINTER :: keyword
410
411 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 citations=[guidon2008, guidon2009])
416 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 default_i_val=-1)
426 CALL section_add_keyword(section, keyword)
427 CALL keyword_release(keyword)
428
429 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 SUBROUTINE create_hf_memory_section(section)
437 TYPE(section_type), POINTER :: section
438
439 TYPE(keyword_type), POINTER :: keyword
440
441 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 citations=[guidon2008])
446 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 default_r_val=1.0e0_dp)
455 CALL section_add_keyword(section, keyword)
456 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 default_i_val=512)
469 CALL section_add_keyword(section, keyword)
470 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 default_c_val=".")
479 CALL section_add_keyword(section, keyword)
480 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 default_i_val=0)
489 CALL section_add_keyword(section, keyword)
490 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 usage="TREAT_FORCES_IN_CORE TRUE", default_l_val=.false.)
497 CALL section_add_keyword(section, keyword)
498 CALL keyword_release(keyword)
499
500 END SUBROUTINE create_hf_memory_section
501
502! **************************************************************************************************
503!> \brief ...
504!> \param section ...
505! **************************************************************************************************
506 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 NULLIFY (keyword, print_key, subsection)
513
514 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 "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 lone_keyword_l_val=.true.)
525 CALL section_add_keyword(section, keyword)
526 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 default_r_val=1.0e-09_dp)
532 CALL section_add_keyword(section, keyword)
533 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 default_r_val=1.0e-12_dp)
538 CALL section_add_keyword(section, keyword)
539 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 default_r_val=0.01_dp)
546 CALL section_add_keyword(section, keyword)
547 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 default_r_val=1.0e-12_dp)
553 CALL section_add_keyword(section, keyword)
554 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 repeats=.false.)
562 CALL section_add_keyword(section, keyword)
563 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 unit_str="angstrom")
572 CALL section_add_keyword(section, keyword)
573 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 usage="SCALE_COULOMB 1.0", default_r_val=1.0_dp)
580 CALL section_add_keyword(section, keyword)
581 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 usage="SCALE_LONGRANGE 1.0", default_r_val=1.0_dp)
588 CALL section_add_keyword(section, keyword)
589 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 default_i_val=1)
599 CALL section_add_keyword(section, keyword)
600 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 default_l_val=.true.)
612 CALL section_add_keyword(section, keyword)
613 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 default_i_val=16)
628 CALL section_add_keyword(section, keyword)
629 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 repeats=.false.)
641 CALL section_add_keyword(section, keyword)
642 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 do_potential_short])
661 CALL section_add_keyword(section, keyword)
662 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 enum_i_vals=[hfx_ri_do_2c_diag, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_iter])
673 CALL section_add_keyword(section, keyword)
674 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 default_r_val=1.0e-7_dp)
680 CALL section_add_keyword(section, keyword)
681 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 default_l_val=.false., lone_keyword_l_val=.true.)
686 CALL section_add_keyword(section, keyword)
687 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 lone_keyword_l_val=.true.)
697 CALL section_add_keyword(section, keyword)
698 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 default_i_val=3)
704 CALL section_add_keyword(section, keyword)
705 CALL keyword_release(keyword)
706
707 CALL keyword_create(keyword, __location__, name="EPS_LANCZOS", &
708 description="Threshold used for lanczos estimates.", &
709 default_r_val=1.0e-3_dp)
710 CALL section_add_keyword(section, keyword)
711 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 default_r_val=1.0e-5_dp)
717 CALL section_add_keyword(section, keyword)
718 CALL keyword_release(keyword)
719
720 CALL keyword_create(keyword, __location__, name="MAX_ITER_LANCZOS", &
721 description="Maximum number of lanczos iterations.", &
722 usage="MAX_ITER_LANCZOS ", default_i_val=500)
723 CALL section_add_keyword(section, keyword)
724 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 default_i_val=ri_pmat)
732 CALL section_add_keyword(section, keyword)
733 CALL keyword_release(keyword)
734
735 CALL keyword_create(keyword, __location__, name="MIN_BLOCK_SIZE", &
736 description="Minimum tensor block size.", &
737 default_i_val=4)
738 CALL section_add_keyword(section, keyword)
739 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 default_i_val=64)
744 CALL section_add_keyword(section, keyword)
745 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 default_i_val=3)
752 CALL section_add_keyword(section, keyword)
753 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 default_i_val=3)
760 CALL section_add_keyword(section, keyword)
761 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 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 default_l_val=.false., lone_keyword_l_val=.true.)
776 CALL section_add_keyword(subsection, keyword)
777 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 default_l_val=.false., lone_keyword_l_val=.true.)
791 CALL section_add_keyword(subsection, keyword)
792 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 print_level=high_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
797 CALL section_add_subsection(subsection, print_key)
798 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 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 default_l_val=.false., lone_keyword_l_val=.true.)
813 CALL section_add_keyword(print_key, keyword)
814 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 default_l_val=.false., lone_keyword_l_val=.true.)
823 CALL section_add_keyword(print_key, keyword)
824 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 default_c_val="BASIC")
830 CALL section_add_keyword(print_key, keyword)
831 CALL keyword_release(keyword)
832
833 CALL section_add_subsection(subsection, print_key)
834 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 common_iter_levels=3)
841 CALL section_add_subsection(subsection, print_key)
842 CALL section_release(print_key)
843
844 CALL section_add_subsection(section, subsection)
845 CALL section_release(subsection)
846
847 END SUBROUTINE create_hf_ri_section
848
849 ! ACE Keyword section
850
851 SUBROUTINE create_hf_ace_section(section)
852 TYPE(section_type), POINTER :: section
853
854 TYPE(keyword_type), POINTER :: keyword
855
856 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 citations=[lin2016ace])
870
871 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 lone_keyword_l_val=.true.)
882 CALL section_add_keyword(section, keyword)
883 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 default_i_val=20)
894 CALL section_add_keyword(section, keyword)
895 CALL keyword_release(keyword)
896
897 END SUBROUTINE create_hf_ace_section
898
899END MODULE input_cp2k_hfx
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::guidon2008
integer, save, public guidon2008
Definition bibliography.F:36
bibliography::guidon2009
integer, save, public guidon2009
Definition bibliography.F:36
bibliography::lin2016ace
integer, save, public lin2016ace
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::hfx_library_is_libint
integer, parameter, public hfx_library_is_libint
Definition input_constants.F:868
input_constants::hfx_library_is_both
integer, parameter, public hfx_library_is_both
Definition input_constants.F:868
input_constants::hfx_ri_do_2c_cholesky
integer, parameter, public hfx_ri_do_2c_cholesky
Definition input_constants.F:864
input_constants::hfx_ri_do_2c_diag
integer, parameter, public hfx_ri_do_2c_diag
Definition input_constants.F:864
input_constants::ehrenfest
integer, parameter, public ehrenfest
Definition input_constants.F:131
input_constants::hfx_library_is_libgint
integer, parameter, public hfx_library_is_libgint
Definition input_constants.F:868
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:838
input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:838
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:838
input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:838
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:838
input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:864
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:838
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:164
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:838
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:838
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:838
input_cp2k_hfx
function that builds the hartree fock exchange section of the input
Definition input_cp2k_hfx.F:14
input_cp2k_hfx::ri_pmat
integer, parameter, public ri_pmat
Definition input_cp2k_hfx.F:47
input_cp2k_hfx::ri_mo
integer, parameter, public ri_mo
Definition input_cp2k_hfx.F:47
input_cp2k_hfx::create_hfx_section
subroutine, public create_hfx_section(section)
creates the input section for the hf part
Definition input_cp2k_hfx.F:59
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:448
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102