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input_cp2k_mm.F
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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 creates the mm section of the input
10!> \note
11!> moved out of input_cp2k
12!> \par History
13!> 04.2004 created
14!> \author fawzi
15! **************************************************************************************************
16MODULE input_cp2k_mm
17 USE bibliography, ONLY: &
18 batzner2022, bochkarev2024, clabaut2020, clabaut2021, devynck2012, dick1958, drautz2019, &
19 foiles1986, lysogorskiy2021, mitchell1993, musaelian2023, quip_ref, siepmann1995, &
20 tersoff1988, tosi1964a, tosi1964b, wang2018, yamada2000, zeng2023
21 USE cp_output_handling, ONLY: cp_print_key_section_create,&
22 debug_print_level,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_units, ONLY: cp_unit_to_cp2k
28 USE force_field_kind_types, ONLY: &
29 do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, &
30 do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, &
31 do_ff_opls, do_ff_quartic, do_ff_undef
32 USE input_constants, ONLY: use_mom_ref_coac,&
33 use_mom_ref_com,&
34 use_mom_ref_user,&
35 use_mom_ref_zero
36 USE input_cp2k_field, ONLY: create_per_efield_section
37 USE input_cp2k_poisson, ONLY: create_poisson_section
38 USE input_keyword_types, ONLY: keyword_create,&
39 keyword_release,&
40 keyword_type
41 USE input_section_types, ONLY: section_add_keyword,&
42 section_add_subsection,&
43 section_create,&
44 section_release,&
45 section_type
46 USE input_val_types, ONLY: char_t,&
47 integer_t,&
48 lchar_t,&
49 real_t
50 USE kinds, ONLY: default_string_length,&
51 dp
52 USE string_utilities, ONLY: newline,&
53 s2a
54#include "./base/base_uses.f90"
55
56 IMPLICIT NONE
57 PRIVATE
58
59 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
60 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
61
62 PUBLIC :: create_mm_section, create_dipoles_section
63 PUBLIC :: create_nonbonded14_section, create_lj_section, create_williams_section, &
64 create_goodwin_section, &
65 create_genpot_section, create_tabpot_section, create_neighbor_lists_section
66 PUBLIC :: create_charge_section
67!***
68CONTAINS
69
70! **************************************************************************************************
71!> \brief Create the input section for FIST.. Come on.. Let's get woohooo
72!> \param section the section to create
73!> \author teo
74! **************************************************************************************************
75 SUBROUTINE create_mm_section(section)
76 TYPE(section_type), POINTER :: section
77
78 TYPE(section_type), POINTER :: subsection
79
80 cpassert(.NOT. ASSOCIATED(section))
81 CALL section_create(section, __location__, name="mm", &
82 description="This section contains all information to run a MM calculation.", &
83 n_keywords=5, n_subsections=0, repeats=.false.)
84
85 NULLIFY (subsection)
86
87 CALL create_forcefield_section(subsection)
88 CALL section_add_subsection(section, subsection)
89 CALL section_release(subsection)
90
91 CALL create_neighbor_lists_section(subsection)
92 CALL section_add_subsection(section, subsection)
93 CALL section_release(subsection)
94
95 CALL create_poisson_section(subsection)
96 CALL section_add_subsection(section, subsection)
97 CALL section_release(subsection)
98
99 CALL create_per_efield_section(subsection)
100 CALL section_add_subsection(section, subsection)
101 CALL section_release(subsection)
102
103 CALL create_print_mm_section(subsection)
104 CALL section_add_subsection(section, subsection)
105 CALL section_release(subsection)
106
107 END SUBROUTINE create_mm_section
108
109! **************************************************************************************************
110!> \brief Create the print mm section
111!> \param section the section to create
112!> \author teo
113! **************************************************************************************************
114 SUBROUTINE create_print_mm_section(section)
115 TYPE(section_type), POINTER :: section
116
117 TYPE(keyword_type), POINTER :: keyword
118 TYPE(section_type), POINTER :: print_key
119
120 cpassert(.NOT. ASSOCIATED(section))
121 CALL section_create(section, __location__, name="print", &
122 description="Section of possible print options in MM code.", &
123 n_keywords=0, n_subsections=1, repeats=.false.)
124
125 NULLIFY (print_key, keyword)
126
127 CALL cp_print_key_section_create(print_key, __location__, "DERIVATIVES", &
128 description="Controls the printing of derivatives.", &
129 print_level=high_print_level, filename="__STD_OUT__")
130 CALL section_add_subsection(section, print_key)
131 CALL section_release(print_key)
132
133 CALL cp_print_key_section_create(print_key, __location__, "EWALD_INFO", &
134 description="Controls the printing of Ewald energy components during the "// &
135 "evaluation of the electrostatics.", &
136 print_level=high_print_level, filename="__STD_OUT__")
137 CALL section_add_subsection(section, print_key)
138 CALL section_release(print_key)
139
140 CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
141 CALL section_add_subsection(section, print_key)
142 CALL section_release(print_key)
143
144 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
145 description="Activates the printing of the neighbor lists.", &
146 print_level=high_print_level, filename="", unit_str="angstrom")
147 CALL section_add_subsection(section, print_key)
148 CALL section_release(print_key)
149
150 CALL cp_print_key_section_create(print_key, __location__, "ITER_INFO", &
151 description="Activates the printing of iteration info during the self-consistent "// &
152 "calculation of a polarizable forcefield.", &
153 print_level=medium_print_level, filename="__STD_OUT__")
154 CALL section_add_subsection(section, print_key)
155 CALL section_release(print_key)
156
157 CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
158 description="Activates the printing of the subcells used for the "// &
159 "generation of neighbor lists.", &
160 print_level=high_print_level, filename="__STD_OUT__")
161 CALL section_add_subsection(section, print_key)
162 CALL section_release(print_key)
163
164 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_BANNER", &
165 description="Controls the printing of the banner of the MM program", &
166 print_level=silent_print_level, filename="__STD_OUT__")
167 CALL section_add_subsection(section, print_key)
168 CALL section_release(print_key)
169
170 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
171 description="Controls the printing of information regarding the run.", &
172 print_level=low_print_level, filename="__STD_OUT__")
173 CALL section_add_subsection(section, print_key)
174 CALL section_release(print_key)
175
176 CALL cp_print_key_section_create(print_key, __location__, "FF_PARAMETER_FILE", description= &
177 "Controls the printing of Force Field parameter file", &
178 print_level=debug_print_level + 1, filename="", common_iter_levels=2)
179 CALL section_add_subsection(section, print_key)
180 CALL section_release(print_key)
181
182 CALL cp_print_key_section_create(print_key, __location__, "FF_INFO", description= &
183 "Controls the printing of information in the forcefield settings", &
184 print_level=high_print_level, filename="__STD_OUT__")
185
186 CALL keyword_create(keyword, __location__, name="spline_info", &
187 description="if the printkey is active prints information regarding the splines"// &
188 " used in the nonbonded interactions", &
189 default_l_val=.true., lone_keyword_l_val=.true.)
190 CALL section_add_keyword(print_key, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="spline_data", &
194 description="if the printkey is active prints on separated files the splined function"// &
195 " together with the reference one. Useful to check the spline behavior.", &
196 default_l_val=.false., lone_keyword_l_val=.true.)
197 CALL section_add_keyword(print_key, keyword)
198 CALL keyword_release(keyword)
199
200 CALL section_add_subsection(section, print_key)
201 CALL section_release(print_key)
202
203 END SUBROUTINE create_print_mm_section
204
205! **************************************************************************************************
206!> \brief Create the forcefield section. This section is useful to set up the
207!> proper force_field for FIST calculations
208!> \param section the section to create
209!> \author teo
210! **************************************************************************************************
211 SUBROUTINE create_forcefield_section(section)
212 TYPE(section_type), POINTER :: section
213
214 TYPE(keyword_type), POINTER :: keyword
215 TYPE(section_type), POINTER :: subsection
216
217 cpassert(.NOT. ASSOCIATED(section))
218 CALL section_create(section, __location__, name="FORCEFIELD", &
219 description="Section specifying information regarding how to set up properly"// &
220 " a force_field for the classical calculations.", &
221 n_keywords=2, n_subsections=2, repeats=.false.)
222
223 NULLIFY (subsection, keyword)
224
225 CALL keyword_create( &
226 keyword, __location__, name="PARMTYPE", &
227 description="Define the kind of torsion potential", &
228 usage="PARMTYPE {OFF,CHM,G87,G96}", &
229 enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
230 enum_desc=s2a("Provides force field parameters through the input file", &
231 "Provides force field parameters through an external file with CHARMM format", &
232 "Provides force field parameters through an external file with GROMOS 87 format", &
233 "Provides force field parameters through an external file with GROMOS 96 format", &
234 "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
235 enum_i_vals=(/do_ff_undef, &
236 do_ff_charmm, &
237 do_ff_g87, &
238 do_ff_g96, &
239 do_ff_amber/), &
240 default_i_val=do_ff_undef)
241 CALL section_add_keyword(section, keyword)
242 CALL keyword_release(keyword)
243
244 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
245 description="Specifies the filename that contains the parameters of the FF.", &
246 usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
247 CALL section_add_keyword(section, keyword)
248 CALL keyword_release(keyword)
249
250 CALL keyword_create(keyword, __location__, name="VDW_SCALE14", &
251 description="Scaling factor for the VDW 1-4 ", &
252 usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, name="EI_SCALE14", &
257 description="Scaling factor for the electrostatics 1-4 ", &
258 usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
259 CALL section_add_keyword(section, keyword)
260 CALL keyword_release(keyword)
261
262 CALL keyword_create(keyword, __location__, name="SHIFT_CUTOFF", &
263 description="Add a constant energy shift to the real-space "// &
264 "non-bonding interactions (both Van der Waals and "// &
265 "electrostatic) such that the energy at the cutoff radius is "// &
266 "zero. This makes the non-bonding interactions continuous at "// &
267 "the cutoff.", &
268 usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.true.)
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271
272 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
273 description="Controls the computation of all the real-space "// &
274 "(short-range) nonbonded interactions. This also "// &
275 "includes the real-space corrections for excluded "// &
276 "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
277 "to F, the neighborlists are not created and all "// &
278 "interactions that depend on them are not computed.", &
279 usage="DO_NONBONDED T", default_l_val=.true., lone_keyword_l_val=.true.)
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, name="DO_ELECTROSTATICS", &
284 description="Controls the computation of all the real-space "// &
285 "(short-range) electrostatics interactions. This does not "// &
286 "affect the QM/MM electrostatic coupling when turned off.", &
287 usage="DO_ELECTROSTATICS T", default_l_val=.true., lone_keyword_l_val=.true.)
288 CALL section_add_keyword(section, keyword)
289 CALL keyword_release(keyword)
290
291 CALL keyword_create(keyword, __location__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
292 description="Do not abort when critical force-field parameters "// &
293 "are missing. CP2K will run as if the terms containing the "// &
294 "missing parameters are zero.", &
295 usage="IGNORE_MISSING_CRITICAL_PARAMS .TRUE.", default_l_val=.false., &
296 lone_keyword_l_val=.true.)
297 CALL section_add_keyword(section, keyword)
298 CALL keyword_release(keyword)
299
300 CALL keyword_create(keyword, __location__, name="MULTIPLE_POTENTIAL", &
301 description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
302 " sum of different kinds of potential. Useful for piecewise defined potentials.", &
303 usage="MULTIPLE_POTENTIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
304 CALL section_add_keyword(section, keyword)
305 CALL keyword_release(keyword)
306 !Universal scattering potential at very short distances
307 CALL keyword_create(keyword, __location__, name="ZBL_SCATTERING", &
308 description="A short range repulsive potential is added, to simulate "// &
309 "collisions and scattering.", &
310 usage="ZBL_SCATTERING T", default_l_val=.false., lone_keyword_l_val=.true.)
311 CALL section_add_keyword(section, keyword)
312 CALL keyword_release(keyword)
313
314 !
315 ! subsections
316 !
317 CALL create_spline_section(subsection)
318 CALL section_add_subsection(section, subsection)
319 CALL section_release(subsection)
320
321 CALL create_nonbonded_section(subsection)
322 CALL section_add_subsection(section, subsection)
323 CALL section_release(subsection)
324
325 CALL create_nonbonded14_section(subsection)
326 CALL section_add_subsection(section, subsection)
327 CALL section_release(subsection)
328
329 CALL create_charge_section(subsection)
330 CALL section_add_subsection(section, subsection)
331 CALL section_release(subsection)
332
333 CALL create_charges_section(subsection)
334 CALL section_add_subsection(section, subsection)
335 CALL section_release(subsection)
336
337 CALL create_shell_section(subsection)
338 CALL section_add_subsection(section, subsection)
339 CALL section_release(subsection)
340
341 CALL create_bond_section(subsection, "BOND")
342 CALL section_add_subsection(section, subsection)
343 CALL section_release(subsection)
344
345 CALL create_bend_section(subsection)
346 CALL section_add_subsection(section, subsection)
347 CALL section_release(subsection)
348
349 CALL create_torsion_section(subsection)
350 CALL section_add_subsection(section, subsection)
351 CALL section_release(subsection)
352
353 CALL create_improper_section(subsection)
354 CALL section_add_subsection(section, subsection)
355 CALL section_release(subsection)
356
357 CALL create_opbend_section(subsection)
358 CALL section_add_subsection(section, subsection)
359 CALL section_release(subsection)
360
361 CALL create_dipole_section(subsection)
362 CALL section_add_subsection(section, subsection)
363 CALL section_release(subsection)
364
365 CALL create_quadrupole_section(subsection)
366 CALL section_add_subsection(section, subsection)
367 CALL section_release(subsection)
368
369 END SUBROUTINE create_forcefield_section
370
371! **************************************************************************************************
372!> \brief This section specifies the parameters for the splines
373!> \param section the section to create
374!> \author teo
375! **************************************************************************************************
376 SUBROUTINE create_spline_section(section)
377 TYPE(section_type), POINTER :: section
378
379 TYPE(keyword_type), POINTER :: keyword
380
381 cpassert(.NOT. ASSOCIATED(section))
382 CALL section_create(section, __location__, name="SPLINE", &
383 description="specifies parameters to set up the splines used in the"// &
384 " nonboned interactions (both pair body potential and many body potential)", &
385 n_keywords=1, n_subsections=0, repeats=.true.)
386
387 NULLIFY (keyword)
388
389 CALL keyword_create(keyword, __location__, name="R0_NB", &
390 description="Specify the minimum value of the distance interval "// &
391 "that brackets the value of emax_spline.", &
392 usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
393 unit_str="bohr"), &
394 unit_str="angstrom")
395 CALL section_add_keyword(section, keyword)
396 CALL keyword_release(keyword)
397
398 CALL keyword_create(keyword, __location__, name="RCUT_NB", &
399 description="Cutoff radius for nonbonded interactions. This value overrides"// &
400 " the value specified in the potential definition and is global for all potentials.", &
401 usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
402 unit_str="angstrom"), &
403 unit_str="angstrom")
404 CALL section_add_keyword(section, keyword)
405 CALL keyword_release(keyword)
406
407 CALL keyword_create(keyword, __location__, name="EMAX_SPLINE", &
408 description="Specify the maximum value of the potential up to which"// &
409 " splines will be constructed", &
410 usage="EMAX_SPLINE <REAL>", &
411 default_r_val=0.5_dp, unit_str="hartree")
412 CALL section_add_keyword(section, keyword)
413 CALL keyword_release(keyword)
414
415 CALL keyword_create(keyword, __location__, name="EMAX_ACCURACY", &
416 description="Specify the maximum value of energy used to check the accuracy"// &
417 " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
418 " generally do not satisfy the requested accuracy", &
419 usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
420 CALL section_add_keyword(section, keyword)
421 CALL keyword_release(keyword)
422
423 CALL keyword_create(keyword, __location__, name="EPS_SPLINE", &
424 description="Specify the threshold for the choice of the number of"// &
425 " points used in the splines (comparing the splined value with the"// &
426 " analytically evaluated one)", &
427 usage="EPS_SPLINE <REAL>", default_r_val=1.0e-7_dp, unit_str="hartree")
428 CALL section_add_keyword(section, keyword)
429 CALL keyword_release(keyword)
430
431 CALL keyword_create( &
432 keyword, __location__, name="NPOINTS", &
433 description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
434 usage="NPOINTS 1024", default_i_val=-1)
435 CALL section_add_keyword(section, keyword)
436 CALL keyword_release(keyword)
437
438 CALL keyword_create(keyword, __location__, name="UNIQUE_SPLINE", &
439 description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
440 " of different optimal splines for each kind of potential", &
441 usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.true., default_l_val=.false.)
442 CALL section_add_keyword(section, keyword)
443 CALL keyword_release(keyword)
444
445 END SUBROUTINE create_spline_section
446
447! **************************************************************************************************
448!> \brief This section specifies the torsion of the MM atoms
449!> \param section the section to create
450!> \author teo
451! **************************************************************************************************
452 SUBROUTINE create_torsion_section(section)
453 TYPE(section_type), POINTER :: section
454
455 TYPE(keyword_type), POINTER :: keyword
456
457 cpassert(.NOT. ASSOCIATED(section))
458 CALL section_create(section, __location__, name="TORSION", &
459 description="Specifies the torsion potential of the MM system.", &
460 n_keywords=1, n_subsections=0, repeats=.true.)
461
462 NULLIFY (keyword)
463 CALL keyword_create(keyword, __location__, name="ATOMS", &
464 description="Defines the atomic kinds involved in the tors.", &
465 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
466 n_var=4)
467 CALL section_add_keyword(section, keyword)
468 CALL keyword_release(keyword)
469
470 CALL keyword_create(keyword, __location__, name="KIND", &
471 description="Define the kind of torsion potential", &
472 usage="KIND CHARMM", &
473 enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
474 enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
475 "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
476 "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
477 "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
478 "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
479 enum_i_vals=(/do_ff_charmm, &
480 do_ff_g87, &
481 do_ff_g96, &
482 do_ff_amber, &
483 do_ff_opls/), &
484 default_i_val=do_ff_charmm)
485 CALL section_add_keyword(section, keyword)
486 CALL keyword_release(keyword)
487
488 CALL keyword_create(keyword, __location__, name="K", &
489 description="Defines the force constant of the potential", &
490 usage="K {real}", type_of_var=real_t, &
491 n_var=1, unit_str="hartree")
492 CALL section_add_keyword(section, keyword)
493 CALL keyword_release(keyword)
494
495 CALL keyword_create(keyword, __location__, name="PHI0", &
496 description="Defines the phase of the potential.", &
497 usage="PHI0 {real}", type_of_var=real_t, &
498 n_var=1, unit_str="rad", default_r_val=0.0_dp)
499 CALL section_add_keyword(section, keyword)
500 CALL keyword_release(keyword)
501
502 CALL keyword_create(keyword, __location__, name="M", &
503 description="Defines the multiplicity of the potential.", &
504 usage="M {integer}", type_of_var=integer_t, &
505 n_var=1)
506 CALL section_add_keyword(section, keyword)
507 CALL keyword_release(keyword)
508
509 END SUBROUTINE create_torsion_section
510
511! **************************************************************************************************
512!> \brief This section specifies the improper torsion of the MM atoms
513!> \param section the section to create
514!> \author louis vanduyfhuys
515! **************************************************************************************************
516 SUBROUTINE create_improper_section(section)
517 TYPE(section_type), POINTER :: section
518
519 TYPE(keyword_type), POINTER :: keyword
520
521 cpassert(.NOT. ASSOCIATED(section))
522 CALL section_create(section, __location__, name="IMPROPER", &
523 description="Specifies the improper torsion potential of the MM system.", &
524 n_keywords=1, n_subsections=0, repeats=.true.)
525
526 NULLIFY (keyword)
527 CALL keyword_create(keyword, __location__, name="ATOMS", &
528 description="Defines the atomic kinds involved in the improper tors.", &
529 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
530 n_var=4)
531 CALL section_add_keyword(section, keyword)
532 CALL keyword_release(keyword)
533
534 CALL keyword_create(keyword, __location__, name="KIND", &
535 description="Define the kind of improper torsion potential", &
536 usage="KIND CHARMM", &
537 enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
538 enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", &
539 "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
540 "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
541 "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
542 enum_i_vals=(/do_ff_charmm, &
543 do_ff_g87, &
544 do_ff_g96, &
545 do_ff_harmonic/), &
546 default_i_val=do_ff_charmm)
547 CALL section_add_keyword(section, keyword)
548 CALL keyword_release(keyword)
549
550 CALL keyword_create(keyword, __location__, name="K", &
551 description="Defines the force constant of the potential", &
552 usage="K {real}", type_of_var=real_t, &
553 n_var=1, unit_str="hartree*rad^-2")
554 CALL section_add_keyword(section, keyword)
555 CALL keyword_release(keyword)
556
557 CALL keyword_create(keyword, __location__, name="PHI0", &
558 description="Defines the phase of the potential.", &
559 usage="PHI0 {real}", type_of_var=real_t, &
560 n_var=1, unit_str="rad")
561 CALL section_add_keyword(section, keyword)
562 CALL keyword_release(keyword)
563
564 END SUBROUTINE create_improper_section
565
566! **************************************************************************************************
567!> \brief This section specifies the out of plane bend of the MM atoms
568!> \param section the section to create
569!> \author louis vanduyfhuys
570! **************************************************************************************************
571 SUBROUTINE create_opbend_section(section)
572 TYPE(section_type), POINTER :: section
573
574 TYPE(keyword_type), POINTER :: keyword
575
576 cpassert(.NOT. ASSOCIATED(section))
577 CALL section_create(section, __location__, name="OPBEND", &
578 description="Specifies the out of plane bend potential of the MM system."// &
579 " (Only defined for atom quadruples which are also defined as an improper"// &
580 " pattern in the topology.)", &
581 n_keywords=1, n_subsections=0, repeats=.true.)
582
583 NULLIFY (keyword)
584 CALL keyword_create(keyword, __location__, name="ATOMS", &
585 description="Defines the atomic kinds involved in the opbend.", &
586 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
587 n_var=4)
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590
591 CALL keyword_create(keyword, __location__, name="KIND", &
592 description="Define the kind of out of plane bend potential", &
593 usage="KIND HARMONIC", &
594 enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
595 enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
596 "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
597 "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
598 "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
599 enum_i_vals=(/do_ff_harmonic, &
600 do_ff_mm2, &
601 do_ff_mm3, &
602 do_ff_mm4/), &
603 default_i_val=do_ff_harmonic)
604 CALL section_add_keyword(section, keyword)
605 CALL keyword_release(keyword)
606
607 CALL keyword_create(keyword, __location__, name="K", &
608 description="Defines the force constant of the potential", &
609 usage="K {real}", type_of_var=real_t, &
610 n_var=1, unit_str="hartree*rad^-2")
611 CALL section_add_keyword(section, keyword)
612 CALL keyword_release(keyword)
613
614 CALL keyword_create(keyword, __location__, name="PHI0", &
615 description="Defines the phase of the potential.", &
616 usage="PHI0 {real}", type_of_var=real_t, &
617 n_var=1, unit_str="rad")
618 CALL section_add_keyword(section, keyword)
619 CALL keyword_release(keyword)
620
621 END SUBROUTINE create_opbend_section
622
623! **************************************************************************************************
624!> \brief This section specifies the bend of the MM atoms
625!> \param section the section to create
626!> \author teo
627! **************************************************************************************************
628 SUBROUTINE create_bend_section(section)
629 TYPE(section_type), POINTER :: section
630
631 TYPE(keyword_type), POINTER :: keyword
632 TYPE(section_type), POINTER :: subsection
633
634 cpassert(.NOT. ASSOCIATED(section))
635 CALL section_create(section, __location__, name="BEND", &
636 description="Specifies the bend potential of the MM system.", &
637 n_keywords=11, n_subsections=1, repeats=.true.)
638
639 NULLIFY (keyword, subsection)
640
641 CALL keyword_create(keyword, __location__, name="ATOMS", &
642 description="Defines the atomic kinds involved in the bend.", &
643 usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
644 n_var=3)
645 CALL section_add_keyword(section, keyword)
646 CALL keyword_release(keyword)
647
648 CALL keyword_create( &
649 keyword, __location__, name="KIND", &
650 description="Define the kind of bend potential", &
651 usage="KIND HARMONIC", &
652 enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
653 "LEGENDRE"), &
654 enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
655 "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
656 "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657 "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
658 "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
659 "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
660 "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
661 " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
662 "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
663 " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
664 " KBS32*(R32-R032)*(THETA-THETA0)", &
665 "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
666 enum_i_vals=(/do_ff_harmonic, &
667 do_ff_charmm, &
668 do_ff_amber, &
669 do_ff_g87, &
670 do_ff_g96, &
671 do_ff_cubic, &
672 do_ff_mixed_bend_stretch, &
673 do_ff_mm3, &
674 do_ff_legendre/), &
675 default_i_val=do_ff_charmm)
676 CALL section_add_keyword(section, keyword)
677 CALL keyword_release(keyword)
678
679 CALL keyword_create(keyword, __location__, name="K", &
680 description="Defines the force constant of the potential", &
681 usage="K {real}", type_of_var=real_t, &
682 n_var=1, unit_str="hartree*rad^-2")
683 CALL section_add_keyword(section, keyword)
684 CALL keyword_release(keyword)
685
686 CALL keyword_create(keyword, __location__, name="CB", &
687 description="Defines the the cubic force constant of the bend", &
688 usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
689 n_var=1, unit_str="rad^-1")
690 CALL section_add_keyword(section, keyword)
691 CALL keyword_release(keyword)
692
693 CALL keyword_create(keyword, __location__, name="R012", &
694 description="Mixed bend stretch parameter", &
695 usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
696 n_var=1, unit_str="bohr")
697 CALL section_add_keyword(section, keyword)
698 CALL keyword_release(keyword)
699 CALL keyword_create(keyword, __location__, name="R032", &
700 description="Mixed bend stretch parameter", &
701 usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
702 n_var=1, unit_str="bohr")
703 CALL section_add_keyword(section, keyword)
704 CALL keyword_release(keyword)
705 CALL keyword_create(keyword, __location__, name="KBS12", &
706 description="Mixed bend stretch parameter", &
707 usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
708 n_var=1, unit_str="hartree*bohr^-1*rad^-1")
709 CALL section_add_keyword(section, keyword)
710 CALL keyword_release(keyword)
711 CALL keyword_create(keyword, __location__, name="KBS32", &
712 description="Mixed bend stretch parameter", &
713 usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
714 n_var=1, unit_str="hartree*bohr^-1*rad^-1")
715 CALL section_add_keyword(section, keyword)
716 CALL keyword_release(keyword)
717 CALL keyword_create(keyword, __location__, name="KSS", &
718 description="Mixed bend stretch parameter", &
719 usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
720 n_var=1, unit_str="hartree*bohr^-2")
721 CALL section_add_keyword(section, keyword)
722 CALL keyword_release(keyword)
723
724 CALL keyword_create(keyword, __location__, name="THETA0", &
725 description="Defines the equilibrium angle.", &
726 usage="THETA0 {real}", type_of_var=real_t, &
727 n_var=1, unit_str='rad')
728 CALL section_add_keyword(section, keyword)
729 CALL keyword_release(keyword)
730
731 CALL keyword_create(keyword, __location__, name="LEGENDRE", &
732 description="Specifies the coefficients for the legendre"// &
733 " expansion of the bending potential."// &
734 " 'THETA0' and 'K' are not used, but need to be specified."// &
735 " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
736 default_r_val=0.0d0, type_of_var=real_t, &
737 n_var=-1, unit_str="hartree")
738 CALL section_add_keyword(section, keyword)
739 CALL keyword_release(keyword)
740
741 ! Create the Urey-Bradley section
742 CALL create_bond_section(subsection, "UB")
743 CALL section_add_subsection(section, subsection)
744 CALL section_release(subsection)
745
746 END SUBROUTINE create_bend_section
747
748! **************************************************************************************************
749!> \brief This section specifies the bond of the MM atoms
750!> \param section the section to create
751!> \param label ...
752!> \author teo
753! **************************************************************************************************
754 SUBROUTINE create_bond_section(section, label)
755 TYPE(section_type), POINTER :: section
756 CHARACTER(LEN=*), INTENT(IN) :: label
757
758 CHARACTER(LEN=default_string_length) :: tag
759 TYPE(keyword_type), POINTER :: keyword
760
761 cpassert(.NOT. ASSOCIATED(section))
762 NULLIFY (keyword)
763
764 IF (trim(label) == "UB") THEN
765 tag = " Urey-Bradley "
766 CALL section_create(section, __location__, name=trim(label), &
767 description="Specifies the Urey-Bradley potential between the external atoms"// &
768 " defining the angle", &
769 n_keywords=1, n_subsections=0, repeats=.false.)
770
771 ELSE
772 tag = " Bond "
773 CALL section_create(section, __location__, name=trim(label), &
774 description="Specifies the bond potential", &
775 n_keywords=1, n_subsections=0, repeats=.true.)
776
777 CALL keyword_create(keyword, __location__, name="ATOMS", &
778 description="Defines the atomic kinds involved in the bond.", &
779 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
780 n_var=2)
781 CALL section_add_keyword(section, keyword)
782 CALL keyword_release(keyword)
783 END IF
784
785 CALL keyword_create(keyword, __location__, name="KIND", &
786 description="Define the kind of"//trim(tag)//"potential.", &
787 usage="KIND HARMONIC", &
788 enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
789 "MORSE", "CUBIC", "FUES"), &
790 enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
791 "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
792 "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793 "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
794 "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
795 "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
796 "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
797 "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
798 "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
799 enum_i_vals=(/do_ff_harmonic, &
800 do_ff_charmm, &
801 do_ff_amber, &
802 do_ff_g87, &
803 do_ff_g96, &
804 do_ff_quartic, &
805 do_ff_morse, &
806 do_ff_cubic, &
807 do_ff_fues/), &
808 default_i_val=do_ff_charmm)
809 CALL section_add_keyword(section, keyword)
810 CALL keyword_release(keyword)
811
812 CALL keyword_create(keyword, __location__, name="K", &
813 description="Defines the force constant of the potential. "// &
814 "For MORSE potentials 2 numbers are expected. "// &
815 "For QUARTIC potentials 3 numbers are expected.", &
816 usage="K {real}", type_of_var=real_t, &
817 n_var=-1, unit_str="internal_cp2k")
818 CALL section_add_keyword(section, keyword)
819 CALL keyword_release(keyword)
820
821 CALL keyword_create(keyword, __location__, name="CS", &
822 description="Defines the cubic stretch term.", &
823 usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
824 n_var=1, unit_str="bohr^-1")
825 CALL section_add_keyword(section, keyword)
826 CALL keyword_release(keyword)
827
828 CALL keyword_create(keyword, __location__, name="R0", &
829 description="Defines the equilibrium distance.", &
830 usage="R0 {real}", type_of_var=real_t, &
831 n_var=1, unit_str="bohr")
832 CALL section_add_keyword(section, keyword)
833 CALL keyword_release(keyword)
834
835 END SUBROUTINE create_bond_section
836
837! **************************************************************************************************
838!> \brief This section specifies the charge of the MM atoms
839!> \param section the section to create
840!> \author teo
841! **************************************************************************************************
842 SUBROUTINE create_charges_section(section)
843 TYPE(section_type), POINTER :: section
844
845 TYPE(keyword_type), POINTER :: keyword
846
847 cpassert(.NOT. ASSOCIATED(section))
848 CALL section_create(section, __location__, name="charges", &
849 description="Allow to specify an array of classical charges, thus avoiding the"// &
850 " packing and permitting the usage of different charges for same atomic types.", &
851 n_keywords=1, n_subsections=0, repeats=.false.)
852
853 NULLIFY (keyword)
854 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
855 description="Value of the charge for the individual atom. Order MUST reflect"// &
856 " the one specified for the geometry.", repeats=.true., usage="{Real}", &
857 type_of_var=real_t)
858 CALL section_add_keyword(section, keyword)
859 CALL keyword_release(keyword)
860
861 END SUBROUTINE create_charges_section
862
863! **************************************************************************************************
864!> \brief This section specifies the charge of the MM atoms
865!> \param section the section to create
866!> \author teo
867! **************************************************************************************************
868 SUBROUTINE create_charge_section(section)
869 TYPE(section_type), POINTER :: section
870
871 TYPE(keyword_type), POINTER :: keyword
872
873 cpassert(.NOT. ASSOCIATED(section))
874 CALL section_create(section, __location__, name="charge", &
875 description="This section specifies the charge of the MM atoms", &
876 n_keywords=1, n_subsections=0, repeats=.true.)
877
878 NULLIFY (keyword)
879
880 CALL keyword_create(keyword, __location__, name="ATOM", &
881 description="Defines the atomic kind of the charge.", &
882 usage="ATOM {KIND1}", type_of_var=char_t, &
883 n_var=1)
884 CALL section_add_keyword(section, keyword)
885 CALL keyword_release(keyword)
886
887 CALL keyword_create(keyword, __location__, name="CHARGE", &
888 description="Defines the charge of the MM atom in electron charge unit.", &
889 usage="CHARGE {real}", type_of_var=real_t, &
890 n_var=1)
891 CALL section_add_keyword(section, keyword)
892 CALL keyword_release(keyword)
893
894 END SUBROUTINE create_charge_section
895
896! **************************************************************************************************
897!> \brief This section specifies the isotropic polarizability of the MM atoms
898!> \param section the section to create
899!> \author Marcel Baer
900! **************************************************************************************************
901 SUBROUTINE create_quadrupole_section(section)
902 TYPE(section_type), POINTER :: section
903
904 TYPE(keyword_type), POINTER :: keyword
905
906 cpassert(.NOT. ASSOCIATED(section))
907 CALL section_create( &
908 section, __location__, name="QUADRUPOLE", &
909 description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
910 "Needs KEYWORD POL_SCF in POISSON secton", &
911 n_keywords=1, n_subsections=0, repeats=.true.)
912
913 NULLIFY (keyword)
914
915 CALL keyword_create(keyword, __location__, name="ATOM", &
916 description="Defines the atomic kind of the SCF quadrupole.", &
917 usage="ATOM {KIND1}", type_of_var=char_t, &
918 n_var=1)
919 CALL section_add_keyword(section, keyword)
920 CALL keyword_release(keyword)
921
922 CALL keyword_create(keyword, __location__, name="CPOL", &
923 description="Defines the isotropic polarizability of the MM atom.", &
924 usage="CPOL {real}", type_of_var=real_t, &
925 n_var=1, unit_str='internal_cp2k')
926 CALL section_add_keyword(section, keyword)
927 CALL keyword_release(keyword)
928
929 END SUBROUTINE create_quadrupole_section
930
931! **************************************************************************************************
932!> \brief This section specifies the isotropic polarizability of the MM atoms
933!> \param section the section to create
934!> \author Marcel Baer
935! **************************************************************************************************
936 SUBROUTINE create_dipole_section(section)
937 TYPE(section_type), POINTER :: section
938
939 TYPE(keyword_type), POINTER :: keyword
940 TYPE(section_type), POINTER :: subsection
941
942 cpassert(.NOT. ASSOCIATED(section))
943 CALL section_create(section, __location__, name="DIPOLE", &
944 description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
945 "Needs KEYWORD POL_SCF in POISSON secton", &
946 n_keywords=1, n_subsections=1, repeats=.true.)
947
948 NULLIFY (subsection, keyword)
949
950 CALL keyword_create(keyword, __location__, name="ATOM", &
951 description="Defines the atomic kind of the SCF dipole.", &
952 usage="ATOM {KIND1}", type_of_var=char_t, &
953 n_var=1)
954 CALL section_add_keyword(section, keyword)
955 CALL keyword_release(keyword)
956
957 CALL keyword_create(keyword, __location__, name="APOL", &
958 description="Defines the isotropic polarizability of the MM atom.", &
959 usage="APOL {real}", type_of_var=real_t, &
960 n_var=1, unit_str='angstrom^3')
961 CALL section_add_keyword(section, keyword)
962 CALL keyword_release(keyword)
963
964 CALL create_damping_section(subsection)
965 CALL section_add_subsection(section, subsection)
966 CALL section_release(subsection)
967 END SUBROUTINE create_dipole_section
968
969! **************************************************************************************************
970!> \brief This section specifies the idamping parameters for polarizable atoms
971!> \param section the section to create
972!> \author Rodolphe Vuilleumier
973! **************************************************************************************************
974 SUBROUTINE create_damping_section(section)
975 TYPE(section_type), POINTER :: section
976
977 TYPE(keyword_type), POINTER :: keyword
978
979 cpassert(.NOT. ASSOCIATED(section))
980 CALL section_create(section, __location__, name="DAMPING", &
981 description="This section specifies optional electric field damping for the polarizable atoms. ", &
982 n_keywords=4, n_subsections=0, repeats=.true.)
983
984 NULLIFY (keyword)
985
986 CALL keyword_create(keyword, __location__, name="ATOM", &
987 description="Defines the atomic kind for this damping function.", &
988 usage="ATOM {KIND1}", type_of_var=char_t, &
989 n_var=1)
990 CALL section_add_keyword(section, keyword)
991 CALL keyword_release(keyword)
992
993 CALL keyword_create(keyword, __location__, name="TYPE", &
994 description="Defines the damping type.", &
995 usage="TYPE {string}", type_of_var=char_t, &
996 n_var=1, default_c_val="TANG-TOENNIES")
997 CALL section_add_keyword(section, keyword)
998 CALL keyword_release(keyword)
999
1000 CALL keyword_create(keyword, __location__, name="ORDER", &
1001 description="Defines the order for this damping.", &
1002 usage="ORDER {integer}", type_of_var=integer_t, &
1003 n_var=1, default_i_val=3)
1004 CALL section_add_keyword(section, keyword)
1005 CALL keyword_release(keyword)
1006
1007 CALL keyword_create(keyword, __location__, name="BIJ", &
1008 description="Defines the BIJ parameter for this damping.", &
1009 usage="BIJ {real}", type_of_var=real_t, &
1010 n_var=1, unit_str='angstrom^-1')
1011 CALL section_add_keyword(section, keyword)
1012 CALL keyword_release(keyword)
1013
1014 CALL keyword_create(keyword, __location__, name="CIJ", &
1015 description="Defines the CIJ parameter for this damping.", &
1016 usage="CIJ {real}", type_of_var=real_t, &
1017 n_var=1, unit_str='')
1018 CALL section_add_keyword(section, keyword)
1019 CALL keyword_release(keyword)
1020
1021 END SUBROUTINE create_damping_section
1022
1023! **************************************************************************************************
1024!> \brief This section specifies the charge of the MM atoms
1025!> \param section the section to create
1026!> \author teo
1027! **************************************************************************************************
1028 SUBROUTINE create_shell_section(section)
1029 TYPE(section_type), POINTER :: section
1030
1031 TYPE(keyword_type), POINTER :: keyword
1032
1033 cpassert(.NOT. ASSOCIATED(section))
1034 CALL section_create(section, __location__, name="SHELL", &
1035 description="This section specifies the parameters for shell-model potentials", &
1036 n_keywords=6, n_subsections=0, repeats=.true., &
1037 citations=(/dick1958, mitchell1993, devynck2012/))
1038
1039 NULLIFY (keyword)
1040
1041 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1042 description="The kind for which the shell potential parameters are given ", &
1043 usage="H", default_c_val="DEFAULT")
1044 CALL section_add_keyword(section, keyword)
1045 CALL keyword_release(keyword)
1046
1047 CALL keyword_create(keyword, __location__, name="CORE_CHARGE", &
1048 variants=(/"CORE"/), &
1049 description="Partial charge assigned to the core (electron charge units)", &
1050 usage="CORE_CHARGE {real}", &
1051 default_r_val=0.0_dp)
1052 CALL section_add_keyword(section, keyword)
1053 CALL keyword_release(keyword)
1054
1055 CALL keyword_create(keyword, __location__, name="SHELL_CHARGE", &
1056 variants=(/"SHELL"/), &
1057 description="Partial charge assigned to the shell (electron charge units)", &
1058 usage="SHELL_CHARGE {real}", &
1059 default_r_val=0.0_dp)
1060 CALL section_add_keyword(section, keyword)
1061 CALL keyword_release(keyword)
1062
1063 CALL keyword_create(keyword, __location__, name="MASS_FRACTION", &
1064 variants=(/"MASS"/), &
1065 description="Fraction of the mass of the atom to be assigned to the shell", &
1066 usage="MASS_FRACTION {real}", &
1067 default_r_val=0.1_dp)
1068 CALL section_add_keyword(section, keyword)
1069 CALL keyword_release(keyword)
1070
1071 CALL keyword_create(keyword, __location__, name="K2_SPRING", &
1072 variants=s2a("K2", "SPRING"), &
1073 description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1074 "binding a core-shell pair when a core-shell potential is employed.", &
1075 repeats=.false., &
1076 usage="K2_SPRING {real}", &
1077 default_r_val=-1.0_dp, &
1078 unit_str="hartree*bohr^-2")
1079 CALL section_add_keyword(section, keyword)
1080 CALL keyword_release(keyword)
1081
1082 CALL keyword_create(keyword, __location__, name="K4_SPRING", &
1083 variants=s2a("K4"), &
1084 description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1085 "binding a core-shell pair when a core-shell potential is employed. "// &
1086 "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1087 repeats=.false., &
1088 usage="K4_SPRING {real}", &
1089 default_r_val=0.0_dp, &
1090 unit_str="hartree*bohr^-4")
1091 CALL section_add_keyword(section, keyword)
1092 CALL keyword_release(keyword)
1093
1094 CALL keyword_create(keyword, __location__, name="MAX_DISTANCE", &
1095 description="Assign a maximum elongation of the spring, "// &
1096 "if negative no limit is imposed", &
1097 usage="MAX_DISTANCE 0.0", &
1098 default_r_val=-1.0_dp, &
1099 unit_str="angstrom")
1100 CALL section_add_keyword(section, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL keyword_create(keyword, __location__, name="SHELL_CUTOFF", &
1104 description="Define a screening function to exclude some neighbors "// &
1105 "of the shell when electrostatic interaction are considered, "// &
1106 "if negative no screening is operated", &
1107 usage="SHELL_CUTOFF -1.0", &
1108 default_r_val=-1.0_dp, &
1109 unit_str="angstrom")
1110 CALL section_add_keyword(section, keyword)
1111 CALL keyword_release(keyword)
1112
1113 END SUBROUTINE create_shell_section
1114
1115! **************************************************************************************************
1116!> \brief This section specifies the input parameters for 1-4 NON-BONDED
1117!> Interactions
1118!> \param section the section to create
1119!> \author teo
1120! **************************************************************************************************
1121 SUBROUTINE create_nonbonded14_section(section)
1122 TYPE(section_type), POINTER :: section
1123
1124 TYPE(section_type), POINTER :: subsection
1125
1126 cpassert(.NOT. ASSOCIATED(section))
1127 CALL section_create(section, __location__, name="nonbonded14", &
1128 description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1129 n_keywords=1, n_subsections=0, repeats=.false.)
1130
1131 NULLIFY (subsection)
1132 CALL create_lj_section(subsection)
1133 CALL section_add_subsection(section, subsection)
1134 CALL section_release(subsection)
1135
1136 CALL create_williams_section(subsection)
1137 CALL section_add_subsection(section, subsection)
1138 CALL section_release(subsection)
1139
1140 CALL create_goodwin_section(subsection)
1141 CALL section_add_subsection(section, subsection)
1142 CALL section_release(subsection)
1143
1144 CALL create_genpot_section(subsection)
1145 CALL section_add_subsection(section, subsection)
1146 CALL section_release(subsection)
1147
1148 END SUBROUTINE create_nonbonded14_section
1149
1150! **************************************************************************************************
1151!> \brief This section specifies the input parameters for 1-4 NON-BONDED
1152!> Interactions
1153!> \param section the section to create
1154!> \author teo
1155! **************************************************************************************************
1156 SUBROUTINE create_nonbonded_section(section)
1157 TYPE(section_type), POINTER :: section
1158
1159 TYPE(section_type), POINTER :: subsection
1160
1161 cpassert(.NOT. ASSOCIATED(section))
1162 CALL section_create(section, __location__, name="nonbonded", &
1163 description="This section specifies the input parameters for NON-BONDED interactions.", &
1164 n_keywords=1, n_subsections=0, repeats=.false.)
1165
1166 NULLIFY (subsection)
1167 CALL create_lj_section(subsection)
1168 CALL section_add_subsection(section, subsection)
1169 CALL section_release(subsection)
1170
1171 CALL create_williams_section(subsection)
1172 CALL section_add_subsection(section, subsection)
1173 CALL section_release(subsection)
1174
1175 CALL create_eam_section(subsection)
1176 CALL section_add_subsection(section, subsection)
1177 CALL section_release(subsection)
1178
1179 CALL create_quip_section(subsection)
1180 CALL section_add_subsection(section, subsection)
1181 CALL section_release(subsection)
1182
1183 CALL create_nequip_section(subsection)
1184 CALL section_add_subsection(section, subsection)
1185 CALL section_release(subsection)
1186
1187 CALL create_allegro_section(subsection)
1188 CALL section_add_subsection(section, subsection)
1189 CALL section_release(subsection)
1190
1191 CALL create_ace_section(subsection)
1192 CALL section_add_subsection(section, subsection)
1193 CALL section_release(subsection)
1194
1195 CALL create_deepmd_section(subsection)
1196 CALL section_add_subsection(section, subsection)
1197 CALL section_release(subsection)
1198
1199 CALL create_goodwin_section(subsection)
1200 CALL section_add_subsection(section, subsection)
1201 CALL section_release(subsection)
1202
1203 CALL create_ipbv_section(subsection)
1204 CALL section_add_subsection(section, subsection)
1205 CALL section_release(subsection)
1206
1207 CALL create_bmhft_section(subsection)
1208 CALL section_add_subsection(section, subsection)
1209 CALL section_release(subsection)
1210
1211 CALL create_bmhftd_section(subsection)
1212 CALL section_add_subsection(section, subsection)
1213 CALL section_release(subsection)
1214
1215 CALL create_buck4r_section(subsection)
1216 CALL section_add_subsection(section, subsection)
1217 CALL section_release(subsection)
1218
1219 CALL create_buckmorse_section(subsection)
1220 CALL section_add_subsection(section, subsection)
1221 CALL section_release(subsection)
1222
1223 CALL create_genpot_section(subsection)
1224 CALL section_add_subsection(section, subsection)
1225 CALL section_release(subsection)
1226
1227 CALL create_tersoff_section(subsection)
1228 CALL section_add_subsection(section, subsection)
1229 CALL section_release(subsection)
1230
1231 CALL create_siepmann_section(subsection)
1232 CALL section_add_subsection(section, subsection)
1233 CALL section_release(subsection)
1234
1235 CALL create_gal_section(subsection)
1236 CALL section_add_subsection(section, subsection)
1237 CALL section_release(subsection)
1238
1239 CALL create_gal21_section(subsection)
1240 CALL section_add_subsection(section, subsection)
1241 CALL section_release(subsection)
1242
1243 CALL create_tabpot_section(subsection)
1244 CALL section_add_subsection(section, subsection)
1245 CALL section_release(subsection)
1246
1247 END SUBROUTINE create_nonbonded_section
1248
1249! **************************************************************************************************
1250!> \brief This section specifies the input parameters for generation of
1251!> neighbor lists
1252!> \param section the section to create
1253!> \author teo [07.2007] - Zurich University
1254! **************************************************************************************************
1255 SUBROUTINE create_neighbor_lists_section(section)
1256 TYPE(section_type), POINTER :: section
1257
1258 TYPE(keyword_type), POINTER :: keyword
1259
1260 NULLIFY (keyword)
1261 cpassert(.NOT. ASSOCIATED(section))
1262 CALL section_create(section, __location__, name="neighbor_lists", &
1263 description="This section specifies the input parameters for the construction of"// &
1264 " neighbor lists.", &
1265 n_keywords=1, n_subsections=0, repeats=.false.)
1266
1267 CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
1268 description="Defines the Verlet Skin for the generation of the neighbor lists", &
1269 usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1270 unit_str="angstrom"), &
1271 unit_str="angstrom")
1272 CALL section_add_keyword(section, keyword)
1273 CALL keyword_release(keyword)
1274
1275 CALL keyword_create(keyword, __location__, name="neighbor_lists_from_scratch", &
1276 description="This keyword enables the building of the neighbouring list from scratch.", &
1277 usage="neighbor_lists_from_scratch logical", &
1278 default_l_val=.false., lone_keyword_l_val=.true.)
1279 CALL section_add_keyword(section, keyword)
1280 CALL keyword_release(keyword)
1281
1282 CALL keyword_create(keyword, __location__, name="GEO_CHECK", &
1283 description="This keyword enables the check that two atoms are never below the minimum"// &
1284 " value used to construct the splines during the construction of the neighbouring list."// &
1285 " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1286 " value of the radius used to generate the splines.", &
1287 usage="GEO_CHECK", &
1288 default_l_val=.true., lone_keyword_l_val=.true.)
1289 CALL section_add_keyword(section, keyword)
1290 CALL keyword_release(keyword)
1291
1292 END SUBROUTINE create_neighbor_lists_section
1293
1294! **************************************************************************************************
1295!> \brief This section specifies the input parameters for a generic potential form
1296!> \param section the section to create
1297!> \author teo
1298! **************************************************************************************************
1299 SUBROUTINE create_genpot_section(section)
1300 TYPE(section_type), POINTER :: section
1301
1302 TYPE(keyword_type), POINTER :: keyword
1303
1304 cpassert(.NOT. ASSOCIATED(section))
1305 CALL section_create(section, __location__, name="GENPOT", &
1306 description="This section specifies the input parameters for a generic potential type. "// &
1307 "A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// &
1308 "or alternatively ^, whereas symbols for brackets must be (). "// &
1309 "The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// &
1310 "abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// &
1311 "Parsing for intrinsic functions is not case sensitive.", &
1312 n_keywords=1, n_subsections=0, repeats=.true.)
1313
1314 NULLIFY (keyword)
1315
1316 CALL keyword_create(keyword, __location__, name="ATOMS", &
1317 description="Defines the atomic kind involved in the generic potential", &
1318 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1319 n_var=2)
1320 CALL section_add_keyword(section, keyword)
1321 CALL keyword_release(keyword)
1322
1323 CALL keyword_create(keyword, __location__, name="FUNCTION", &
1324 description="Specifies the functional form in mathematical notation.", &
1325 usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, &
1326 n_var=1)
1327 CALL section_add_keyword(section, keyword)
1328 CALL keyword_release(keyword)
1329
1330 CALL keyword_create(keyword, __location__, name="VARIABLES", &
1331 description="Defines the variable of the functional form.", &
1332 usage="VARIABLES x", type_of_var=char_t, &
1333 n_var=-1)
1334 CALL section_add_keyword(section, keyword)
1335 CALL keyword_release(keyword)
1336
1337 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1338 description="Defines the parameters of the functional form", &
1339 usage="PARAMETERS a b D", type_of_var=char_t, &
1340 n_var=-1, repeats=.true.)
1341 CALL section_add_keyword(section, keyword)
1342 CALL keyword_release(keyword)
1343
1344 CALL keyword_create(keyword, __location__, name="VALUES", &
1345 description="Defines the values of parameter of the functional form", &
1346 usage="VALUES ", type_of_var=real_t, &
1347 n_var=-1, repeats=.true., unit_str="internal_cp2k")
1348 CALL section_add_keyword(section, keyword)
1349 CALL keyword_release(keyword)
1350
1351 CALL keyword_create(keyword, __location__, name="UNITS", &
1352 description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1353 "It is assumed that the corresponding parameter value is specified in this unit.", &
1354 usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1355 n_var=-1, repeats=.true.)
1356 CALL section_add_keyword(section, keyword)
1357 CALL keyword_release(keyword)
1358
1359 CALL keyword_create(keyword, __location__, name="RCUT", &
1360 description="Defines the cutoff parameter of the generic potential", &
1361 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1362 unit_str="angstrom"), &
1363 unit_str="angstrom")
1364 CALL section_add_keyword(section, keyword)
1365 CALL keyword_release(keyword)
1366
1367 CALL keyword_create(keyword, __location__, name="RMIN", &
1368 description="Defines the lower bound of the potential. If not set the range is the"// &
1369 " full range generate by the spline", usage="RMIN {real}", &
1370 type_of_var=real_t, unit_str="angstrom")
1371 CALL section_add_keyword(section, keyword)
1372 CALL keyword_release(keyword)
1373
1374 CALL keyword_create(keyword, __location__, name="RMAX", &
1375 description="Defines the upper bound of the potential. If not set the range is the"// &
1376 " full range generate by the spline", usage="RMAX {real}", &
1377 type_of_var=real_t, unit_str="angstrom")
1378 CALL section_add_keyword(section, keyword)
1379 CALL keyword_release(keyword)
1380
1381 END SUBROUTINE create_genpot_section
1382
1383! **************************************************************************************************
1384!> \brief This section specifies the input parameters for EAM potential type
1385!> \param section the section to create
1386!> \author teo
1387! **************************************************************************************************
1388 SUBROUTINE create_eam_section(section)
1389 TYPE(section_type), POINTER :: section
1390
1391 TYPE(keyword_type), POINTER :: keyword
1392
1393 cpassert(.NOT. ASSOCIATED(section))
1394 CALL section_create(section, __location__, name="EAM", &
1395 description="This section specifies the input parameters for EAM potential type.", &
1396 citations=(/foiles1986/), n_keywords=1, n_subsections=0, repeats=.true.)
1397
1398 NULLIFY (keyword)
1399
1400 CALL keyword_create(keyword, __location__, name="ATOMS", &
1401 description="Defines the atomic kind involved in the nonbond potential", &
1402 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1403 n_var=2)
1404 CALL section_add_keyword(section, keyword)
1405 CALL keyword_release(keyword)
1406
1407 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1408 variants=(/"PARMFILE"/), &
1409 description="Specifies the filename that contains the tabulated EAM potential. "// &
1410 "File structure: the first line of the potential file contains a title. "// &
1411 "The second line contains: atomic number, mass and lattice constant. "// &
1412 "These information are parsed but not used in CP2K. The third line contains: "// &
1413 "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1414 "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1415 "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1416 "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1417 "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1418 "and its derivative [ev*au_c^-1].", &
1419 usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1420 CALL section_add_keyword(section, keyword)
1421 CALL keyword_release(keyword)
1422
1423 END SUBROUTINE create_eam_section
1424
1425! **************************************************************************************************
1426!> \brief This section specifies the input parameters for QUIP potential type
1427!> \param section the section to create
1428!> \author teo
1429! **************************************************************************************************
1430 SUBROUTINE create_quip_section(section)
1431 TYPE(section_type), POINTER :: section
1432
1433 TYPE(keyword_type), POINTER :: keyword
1434
1435 cpassert(.NOT. ASSOCIATED(section))
1436 CALL section_create(section, __location__, name="QUIP", &
1437 description="This section specifies the input parameters for QUIP potential type. "// &
1438 "Mainly intended for things like GAP corrections to DFT "// &
1439 "to achieve correlated-wavefunction-like accuracy. "// &
1440 "Requires linking with quip library from <http://www.libatoms.org>.", &
1441 citations=(/quip_ref/), n_keywords=1, n_subsections=0, repeats=.true., &
1442 deprecation_notice="Support for the QUIP library is slated for removal.")
1443
1444 NULLIFY (keyword)
1445
1446 CALL keyword_create(keyword, __location__, name="ATOMS", &
1447 description="Defines the atomic kinds involved in the QUIP potential. "// &
1448 "For more than 2 elements, &QUIP section must be repeated until each element "// &
1449 "has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T "// &
1450 "in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.", &
1451 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1452 n_var=2)
1453 CALL section_add_keyword(section, keyword)
1454 CALL keyword_release(keyword)
1455
1456 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1457 variants=(/"PARMFILE"/), &
1458 description="Specifies the filename that contains the QUIP potential.", &
1459 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="quip_params.xml")
1460 CALL section_add_keyword(section, keyword)
1461 CALL keyword_release(keyword)
1462
1463 CALL keyword_create(keyword, __location__, name="INIT_ARGS", &
1464 description="Specifies the potential initialization arguments for the QUIP potential. "// &
1465 "If blank (default) first potential defined in QUIP parameter file will be used.", &
1466 usage="INIT_ARGS", default_c_vals=(/""/), &
1467 n_var=-1, type_of_var=char_t)
1468 CALL section_add_keyword(section, keyword)
1469 CALL keyword_release(keyword)
1470
1471 CALL keyword_create(keyword, __location__, name="CALC_ARGS", &
1472 description="Specifies the potential calculation arguments for the QUIP potential.", &
1473 usage="CALC_ARGS", default_c_vals=(/""/), &
1474 n_var=-1, type_of_var=char_t)
1475 CALL section_add_keyword(section, keyword)
1476 CALL keyword_release(keyword)
1477
1478 END SUBROUTINE create_quip_section
1479
1480! **************************************************************************************************
1481!> \brief This section specifies the input parameters for NEQUIP potential type
1482!> \param section the section to create
1483!> \author teo
1484! **************************************************************************************************
1485 SUBROUTINE create_nequip_section(section)
1486 TYPE(section_type), POINTER :: section
1487
1488 TYPE(keyword_type), POINTER :: keyword
1489
1490 cpassert(.NOT. ASSOCIATED(section))
1491 CALL section_create(section, __location__, name="NEQUIP", &
1492 description="This section specifies the input parameters for NEQUIP potential type "// &
1493 "based on equivariant neural networks with message passing. Starting from the NequIP 0.6.0, "// &
1494 "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1495 "regardless of whether the model has been trained on the stress. "// &
1496 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1497 citations=(/batzner2022/), n_keywords=1, n_subsections=0, repeats=.false.)
1498
1499 NULLIFY (keyword)
1500
1501 CALL keyword_create(keyword, __location__, name="ATOMS", &
1502 description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1503 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1504 "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1505 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1506 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1507 n_var=-1)
1508 CALL section_add_keyword(section, keyword)
1509 CALL keyword_release(keyword)
1510
1511 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1512 variants=(/"PARMFILE"/), &
1513 description="Specifies the filename that contains the NEQUIP model.", &
1514 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1515 CALL section_add_keyword(section, keyword)
1516 CALL keyword_release(keyword)
1517
1518 CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1519 description="Units of coordinates in the NEQUIP model.pth file. "// &
1520 "The units of positions, energies and forces must be self-consistent: "// &
1521 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1522 usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1523 CALL section_add_keyword(section, keyword)
1524 CALL keyword_release(keyword)
1525
1526 CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1527 description="Units of energy in the NEQUIP model.pth file. "// &
1528 "The units of positions, energies and forces must be self-consistent: "// &
1529 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1530 usage="UNIT_ENERGY hartree", default_c_val="eV")
1531 CALL section_add_keyword(section, keyword)
1532 CALL keyword_release(keyword)
1533
1534 CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1535 description="Units of the forces in the NEQUIP model.pth file. "// &
1536 "The units of positions, energies and forces must be self-consistent: "// &
1537 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1538 usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1539 CALL section_add_keyword(section, keyword)
1540 CALL keyword_release(keyword)
1541
1542 CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1543 description="Units of the cell vectors in the NEQUIP model.pth file. "// &
1544 "The units of positions, energies and forces must be self-consistent: "// &
1545 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1546 usage="UNIT_CELL angstrom", default_c_val="angstrom")
1547 CALL section_add_keyword(section, keyword)
1548 CALL keyword_release(keyword)
1549
1550 END SUBROUTINE create_nequip_section
1551
1552! **************************************************************************************************
1553!> \brief This section specifies the input parameters for ALLEGRO potential type
1554!> \param section the section to create
1555!> \author teo
1556! **************************************************************************************************
1557 SUBROUTINE create_allegro_section(section)
1558 TYPE(section_type), POINTER :: section
1559
1560 TYPE(keyword_type), POINTER :: keyword
1561
1562 cpassert(.NOT. ASSOCIATED(section))
1563 CALL section_create(section, __location__, name="ALLEGRO", &
1564 description="This section specifies the input parameters for ALLEGRO potential type "// &
1565 "based on equivariant neural network potentials. Starting from the NequIP 0.6.0, "// &
1566 "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1567 "regardless of whether the model has been trained on the stress. "// &
1568 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1569 citations=(/musaelian2023/), n_keywords=1, n_subsections=0, repeats=.false.)
1570
1571 NULLIFY (keyword)
1572
1573 CALL keyword_create(keyword, __location__, name="ATOMS", &
1574 description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
1575 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1576 "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1577 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1578 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1579 n_var=-1)
1580 CALL section_add_keyword(section, keyword)
1581 CALL keyword_release(keyword)
1582
1583 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1584 variants=(/"PARMFILE"/), &
1585 description="Specifies the filename that contains the ALLEGRO model.", &
1586 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1587 CALL section_add_keyword(section, keyword)
1588 CALL keyword_release(keyword)
1589
1590 CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1591 description="Units of coordinates in the ALLEGRO model.pth file. "// &
1592 "The units of positions, energies and forces must be self-consistent: "// &
1593 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1594 usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1595 CALL section_add_keyword(section, keyword)
1596 CALL keyword_release(keyword)
1597
1598 CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1599 description="Units of energy in the ALLEGRO model.pth file. "// &
1600 "The units of positions, energies and forces must be self-consistent: "// &
1601 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1602 usage="UNIT_ENERGY hartree", default_c_val="eV")
1603 CALL section_add_keyword(section, keyword)
1604 CALL keyword_release(keyword)
1605
1606 CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1607 description="Units of the forces in the ALLEGRO model.pth file. "// &
1608 "The units of positions, energies and forces must be self-consistent: "// &
1609 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1610 usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1611 CALL section_add_keyword(section, keyword)
1612 CALL keyword_release(keyword)
1613
1614 CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1615 description="Units of the cell vectors in the ALLEGRO model.pth file. "// &
1616 "The units of positions, energies and forces must be self-consistent: "// &
1617 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1618 usage="UNIT_CELL angstrom", default_c_val="angstrom")
1619 CALL section_add_keyword(section, keyword)
1620 CALL keyword_release(keyword)
1621
1622 END SUBROUTINE create_allegro_section
1623
1624! **************************************************************************************************
1625!> \brief This section specifies the input parameters for ACE potential type
1626!> \param section the section to create
1627!> \author
1628! **************************************************************************************************
1629 SUBROUTINE create_ace_section(section)
1630 TYPE(section_type), POINTER :: section
1631
1632 TYPE(keyword_type), POINTER :: keyword
1633
1634 CALL section_create(section, __location__, name="ACE", &
1635 description="This section specifies the input parameters for Atomic Cluster Expansion type. "// &
1636 "Mainly intended for accurate representation of "// &
1637 "potential energy surfaces. "// &
1638 "Requires linking with ACE library from "// &
1639 "<a href=""https://github.com/ICAMS/lammps-user-pace"" "// &
1640 "target=""_blank"">https://github.com/ICAMS/lammps-user-pace</a> .", &
1641 citations=(/drautz2019, lysogorskiy2021, bochkarev2024/), &
1642 n_keywords=1, n_subsections=0, repeats=.false.)
1643 NULLIFY (keyword)
1644
1645 CALL keyword_create(keyword, __location__, name="ATOMS", &
1646 description="Defines the atomic species. "// &
1647 "Provide a list of each element, "// &
1648 "making sure that the mapping from the ATOMS list to ACE atom types is correct.", &
1649 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1650 n_var=-1)
1651 CALL section_add_keyword(section, keyword)
1652 CALL keyword_release(keyword)
1653 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1654 variants=(/"PARMFILE"/), &
1655 description="Specifies the filename that contains the ACE potential parameters.", &
1656 usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml")
1657 CALL section_add_keyword(section, keyword)
1658 CALL keyword_release(keyword)
1659 END SUBROUTINE create_ace_section
1660
1661! **************************************************************************************************
1662!> \brief This section specifies the input parameters for DEEPMD potential type
1663!> \param section the section to create
1664!> \author ybzhuang
1665! **************************************************************************************************
1666 SUBROUTINE create_deepmd_section(section)
1667 TYPE(section_type), POINTER :: section
1668
1669 TYPE(keyword_type), POINTER :: keyword
1670
1671 CALL section_create(section, __location__, name="DEEPMD", &
1672 description="This section specifies the input parameters for Deep Potential type. "// &
1673 "Mainly intended for things like neural network to DFT "// &
1674 "to achieve correlated-wavefunction-like accuracy. "// &
1675 "Requires linking with DeePMD-kit library from "// &
1676 "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1677 "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1678 citations=(/wang2018, zeng2023/), n_keywords=1, n_subsections=0, repeats=.false.)
1679 NULLIFY (keyword)
1680 CALL keyword_create(keyword, __location__, name="ATOMS", &
1681 description="Defines the atomic kinds involved in the Deep Potential. "// &
1682 "Provide a list of each element, "// &
1683 "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1684 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1685 n_var=-1)
1686 CALL section_add_keyword(section, keyword)
1687 CALL keyword_release(keyword)
1688 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1689 variants=(/"PARMFILE"/), &
1690 description="Specifies the filename that contains the DeePMD-kit potential.", &
1691 usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1692 CALL section_add_keyword(section, keyword)
1693 CALL keyword_release(keyword)
1694 CALL keyword_create(keyword, __location__, name="ATOMS_DEEPMD_TYPE", &
1695 description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1696 "Provide a list of index, making sure that the mapping "// &
1697 "from the ATOMS list to DeePMD atom types is correct. ", &
1698 usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1699 "{TYPE INTEGER N}", type_of_var=integer_t, &
1700 n_var=-1)
1701 CALL section_add_keyword(section, keyword)
1702 CALL keyword_release(keyword)
1703 END SUBROUTINE create_deepmd_section
1704
1705! **************************************************************************************************
1706!> \brief This section specifies the input parameters for Lennard-Jones potential type
1707!> \param section the section to create
1708!> \author teo
1709! **************************************************************************************************
1710 SUBROUTINE create_lj_section(section)
1711 TYPE(section_type), POINTER :: section
1712
1713 TYPE(keyword_type), POINTER :: keyword
1714
1715 cpassert(.NOT. ASSOCIATED(section))
1716 CALL section_create(section, __location__, name="lennard-jones", &
1717 description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1718 "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1719 n_keywords=1, n_subsections=0, repeats=.true.)
1720
1721 NULLIFY (keyword)
1722
1723 CALL keyword_create(keyword, __location__, name="ATOMS", &
1724 description="Defines the atomic kind involved in the nonbond potential", &
1725 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1726 n_var=2)
1727 CALL section_add_keyword(section, keyword)
1728 CALL keyword_release(keyword)
1729
1730 CALL keyword_create(keyword, __location__, name="EPSILON", &
1731 description="Defines the EPSILON parameter of the LJ potential", &
1732 usage="EPSILON {real}", type_of_var=real_t, &
1733 n_var=1, unit_str="K_e")
1734 CALL section_add_keyword(section, keyword)
1735 CALL keyword_release(keyword)
1736
1737 CALL keyword_create(keyword, __location__, name="SIGMA", &
1738 description="Defines the SIGMA parameter of the LJ potential", &
1739 usage="SIGMA {real}", type_of_var=real_t, &
1740 n_var=1, unit_str="angstrom")
1741 CALL section_add_keyword(section, keyword)
1742 CALL keyword_release(keyword)
1743
1744 CALL keyword_create(keyword, __location__, name="RCUT", &
1745 description="Defines the cutoff parameter of the LJ potential", &
1746 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1747 unit_str="angstrom"), &
1748 unit_str="angstrom")
1749 CALL section_add_keyword(section, keyword)
1750 CALL keyword_release(keyword)
1751
1752 CALL keyword_create(keyword, __location__, name="RMIN", &
1753 description="Defines the lower bound of the potential. If not set the range is the"// &
1754 " full range generate by the spline", usage="RMIN {real}", &
1755 type_of_var=real_t, unit_str="angstrom")
1756 CALL section_add_keyword(section, keyword)
1757 CALL keyword_release(keyword)
1758
1759 CALL keyword_create(keyword, __location__, name="RMAX", &
1760 description="Defines the upper bound of the potential. If not set the range is the"// &
1761 " full range generate by the spline", usage="RMAX {real}", &
1762 type_of_var=real_t, unit_str="angstrom")
1763 CALL section_add_keyword(section, keyword)
1764 CALL keyword_release(keyword)
1765
1766 END SUBROUTINE create_lj_section
1767
1768! **************************************************************************************************
1769!> \brief This section specifies the input parameters for Williams potential type
1770!> \param section the section to create
1771!> \author teo
1772! **************************************************************************************************
1773 SUBROUTINE create_williams_section(section)
1774 TYPE(section_type), POINTER :: section
1775
1776 TYPE(keyword_type), POINTER :: keyword
1777
1778 cpassert(.NOT. ASSOCIATED(section))
1779 CALL section_create(section, __location__, name="williams", &
1780 description="This section specifies the input parameters for WILLIAMS potential type. "// &
1781 "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1782 n_keywords=1, n_subsections=0, repeats=.true.)
1783
1784 NULLIFY (keyword)
1785
1786 CALL keyword_create(keyword, __location__, name="ATOMS", &
1787 description="Defines the atomic kind involved in the nonbond potential", &
1788 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1789 n_var=2)
1790 CALL section_add_keyword(section, keyword)
1791 CALL keyword_release(keyword)
1792
1793 CALL keyword_create(keyword, __location__, name="A", &
1794 description="Defines the A parameter of the Williams potential", &
1795 usage="A {real}", type_of_var=real_t, &
1796 n_var=1, unit_str="K_e")
1797 CALL section_add_keyword(section, keyword)
1798 CALL keyword_release(keyword)
1799
1800 CALL keyword_create(keyword, __location__, name="B", &
1801 description="Defines the B parameter of the Williams potential", &
1802 usage="B {real}", type_of_var=real_t, &
1803 n_var=1, unit_str="angstrom^-1")
1804 CALL section_add_keyword(section, keyword)
1805 CALL keyword_release(keyword)
1806
1807 CALL keyword_create(keyword, __location__, name="C", &
1808 description="Defines the C parameter of the Williams potential", &
1809 usage="C {real}", type_of_var=real_t, &
1810 n_var=1, unit_str="K_e*angstrom^6")
1811 CALL section_add_keyword(section, keyword)
1812 CALL keyword_release(keyword)
1813
1814 CALL keyword_create(keyword, __location__, name="RCUT", &
1815 description="Defines the cutoff parameter of the Williams potential", &
1816 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1817 unit_str="angstrom"), &
1818 unit_str="angstrom")
1819 CALL section_add_keyword(section, keyword)
1820 CALL keyword_release(keyword)
1821
1822 CALL keyword_create(keyword, __location__, name="RMIN", &
1823 description="Defines the lower bound of the potential. If not set the range is the"// &
1824 " full range generate by the spline", usage="RMIN {real}", &
1825 type_of_var=real_t, unit_str="angstrom")
1826 CALL section_add_keyword(section, keyword)
1827 CALL keyword_release(keyword)
1828
1829 CALL keyword_create(keyword, __location__, name="RMAX", &
1830 description="Defines the upper bound of the potential. If not set the range is the"// &
1831 " full range generate by the spline", usage="RMAX {real}", &
1832 type_of_var=real_t, unit_str="angstrom")
1833 CALL section_add_keyword(section, keyword)
1834 CALL keyword_release(keyword)
1835
1836 END SUBROUTINE create_williams_section
1837
1838! **************************************************************************************************
1839!> \brief This section specifies the input parameters for Goodwin potential type
1840!> \param section the section to create
1841!> \author teo
1842! **************************************************************************************************
1843 SUBROUTINE create_goodwin_section(section)
1844 TYPE(section_type), POINTER :: section
1845
1846 TYPE(keyword_type), POINTER :: keyword
1847
1848 cpassert(.NOT. ASSOCIATED(section))
1849 CALL section_create(section, __location__, name="goodwin", &
1850 description="This section specifies the input parameters for GOODWIN potential type. "// &
1851 "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1852 n_keywords=1, n_subsections=0, repeats=.true.)
1853
1854 NULLIFY (keyword)
1855 CALL keyword_create(keyword, __location__, name="ATOMS", &
1856 description="Defines the atomic kind involved in the nonbond potential", &
1857 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1858 n_var=2)
1859 CALL section_add_keyword(section, keyword)
1860 CALL keyword_release(keyword)
1861
1862 CALL keyword_create(keyword, __location__, name="VR0", &
1863 description="Defines the VR0 parameter of the Goodwin potential", &
1864 usage="VR0 {real}", type_of_var=real_t, &
1865 n_var=1, unit_str="K_e")
1866 CALL section_add_keyword(section, keyword)
1867 CALL keyword_release(keyword)
1868
1869 CALL keyword_create(keyword, __location__, name="D", &
1870 description="Defines the D parameter of the Goodwin potential", &
1871 usage="D {real}", type_of_var=real_t, &
1872 n_var=1, unit_str="angstrom")
1873 CALL section_add_keyword(section, keyword)
1874 CALL keyword_release(keyword)
1875
1876 CALL keyword_create(keyword, __location__, name="DC", &
1877 description="Defines the DC parameter of the Goodwin potential", &
1878 usage="DC {real}", type_of_var=real_t, &
1879 n_var=1, unit_str="angstrom")
1880 CALL section_add_keyword(section, keyword)
1881 CALL keyword_release(keyword)
1882
1883 CALL keyword_create(keyword, __location__, name="M", &
1884 description="Defines the M parameter of the Goodwin potential", &
1885 usage="M {real}", type_of_var=integer_t, &
1886 n_var=1)
1887 CALL section_add_keyword(section, keyword)
1888 CALL keyword_release(keyword)
1889
1890 CALL keyword_create(keyword, __location__, name="MC", &
1891 description="Defines the MC parameter of the Goodwin potential", &
1892 usage="MC {real}", type_of_var=integer_t, &
1893 n_var=1)
1894 CALL section_add_keyword(section, keyword)
1895 CALL keyword_release(keyword)
1896
1897 CALL keyword_create(keyword, __location__, name="RCUT", &
1898 description="Defines the cutoff parameter of the Goodwin potential", &
1899 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1900 unit_str="angstrom"), &
1901 unit_str="angstrom")
1902 CALL section_add_keyword(section, keyword)
1903 CALL keyword_release(keyword)
1904
1905 CALL keyword_create(keyword, __location__, name="RMIN", &
1906 description="Defines the lower bound of the potential. If not set the range is the"// &
1907 " full range generate by the spline", usage="RMIN {real}", &
1908 type_of_var=real_t, unit_str="angstrom")
1909 CALL section_add_keyword(section, keyword)
1910 CALL keyword_release(keyword)
1911
1912 CALL keyword_create(keyword, __location__, name="RMAX", &
1913 description="Defines the upper bound of the potential. If not set the range is the"// &
1914 " full range generate by the spline", usage="RMAX {real}", &
1915 type_of_var=real_t, unit_str="angstrom")
1916 CALL section_add_keyword(section, keyword)
1917 CALL keyword_release(keyword)
1918
1919 END SUBROUTINE create_goodwin_section
1920
1921! **************************************************************************************************
1922!> \brief This section specifies the input parameters for IPBV potential type
1923!> \param section the section to create
1924!> \author teo
1925! **************************************************************************************************
1926 SUBROUTINE create_ipbv_section(section)
1927 TYPE(section_type), POINTER :: section
1928
1929 TYPE(keyword_type), POINTER :: keyword
1930
1931 cpassert(.NOT. ASSOCIATED(section))
1932 CALL section_create(section, __location__, name="ipbv", &
1933 description="This section specifies the input parameters for IPBV potential type. "// &
1934 "Functional form: Implicit table function.", &
1935 n_keywords=1, n_subsections=0, repeats=.true.)
1936
1937 NULLIFY (keyword)
1938
1939 CALL keyword_create(keyword, __location__, name="ATOMS", &
1940 description="Defines the atomic kind involved in the IPBV nonbond potential", &
1941 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1942 n_var=2)
1943 CALL section_add_keyword(section, keyword)
1944 CALL keyword_release(keyword)
1945
1946 CALL keyword_create(keyword, __location__, name="RCUT", &
1947 description="Defines the cutoff parameter of the IPBV potential", &
1948 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1949 unit_str="angstrom"), &
1950 unit_str="angstrom")
1951 CALL section_add_keyword(section, keyword)
1952 CALL keyword_release(keyword)
1953
1954 CALL keyword_create(keyword, __location__, name="RMIN", &
1955 description="Defines the lower bound of the potential. If not set the range is the"// &
1956 " full range generate by the spline", usage="RMIN {real}", &
1957 type_of_var=real_t, unit_str="angstrom")
1958 CALL section_add_keyword(section, keyword)
1959 CALL keyword_release(keyword)
1960
1961 CALL keyword_create(keyword, __location__, name="RMAX", &
1962 description="Defines the upper bound of the potential. If not set the range is the"// &
1963 " full range generate by the spline", usage="RMAX {real}", &
1964 type_of_var=real_t, unit_str="angstrom")
1965 CALL section_add_keyword(section, keyword)
1966 CALL keyword_release(keyword)
1967
1968 END SUBROUTINE create_ipbv_section
1969
1970! **************************************************************************************************
1971!> \brief This section specifies the input parameters for BMHFT potential type
1972!> \param section the section to create
1973!> \author teo
1974! **************************************************************************************************
1975 SUBROUTINE create_bmhft_section(section)
1976 TYPE(section_type), POINTER :: section
1977
1978 TYPE(keyword_type), POINTER :: keyword
1979
1980 cpassert(.NOT. ASSOCIATED(section))
1981 CALL section_create(section, __location__, name="BMHFT", &
1982 description="This section specifies the input parameters for BMHFT potential type. "// &
1983 "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1984 "Values available inside cp2k only for the Na/Cl pair.", &
1985 citations=(/tosi1964a, tosi1964b/), n_keywords=1, n_subsections=0, repeats=.true.)
1986
1987 NULLIFY (keyword)
1988
1989 CALL keyword_create(keyword, __location__, name="ATOMS", &
1990 description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1991 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1992 n_var=2)
1993 CALL section_add_keyword(section, keyword)
1994 CALL keyword_release(keyword)
1995
1996 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
1997 description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1998 " at the moment only Na and Cl.", &
1999 usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2000 n_var=2)
2001 CALL section_add_keyword(section, keyword)
2002 CALL keyword_release(keyword)
2003
2004 CALL keyword_create(keyword, __location__, name="RCUT", &
2005 description="Defines the cutoff parameter of the BMHFT potential", &
2006 usage="RCUT {real}", default_r_val=7.8_dp, &
2007 unit_str="angstrom")
2008 CALL section_add_keyword(section, keyword)
2009 CALL keyword_release(keyword)
2010
2011 CALL keyword_create(keyword, __location__, name="A", &
2012 description="Defines the A parameter of the Fumi-Tosi Potential", &
2013 usage="A {real}", type_of_var=real_t, &
2014 n_var=1, unit_str="hartree")
2015 CALL section_add_keyword(section, keyword)
2016 CALL keyword_release(keyword)
2017
2018 CALL keyword_create(keyword, __location__, name="B", &
2019 description="Defines the B parameter of the Fumi-Tosi Potential", &
2020 usage="B {real}", type_of_var=real_t, &
2021 n_var=1, unit_str="angstrom^-1")
2022 CALL section_add_keyword(section, keyword)
2023 CALL keyword_release(keyword)
2024
2025 CALL keyword_create(keyword, __location__, name="C", &
2026 description="Defines the C parameter of the Fumi-Tosi Potential", &
2027 usage="C {real}", type_of_var=real_t, &
2028 n_var=1, unit_str="hartree*angstrom^6")
2029 CALL section_add_keyword(section, keyword)
2030 CALL keyword_release(keyword)
2031
2032 CALL keyword_create(keyword, __location__, name="D", &
2033 description="Defines the D parameter of the Fumi-Tosi Potential", &
2034 usage="D {real}", type_of_var=real_t, &
2035 n_var=1, unit_str="hartree*angstrom^8")
2036 CALL section_add_keyword(section, keyword)
2037 CALL keyword_release(keyword)
2038
2039 CALL keyword_create(keyword, __location__, name="RMIN", &
2040 description="Defines the lower bound of the potential. If not set the range is the"// &
2041 " full range generate by the spline", usage="RMIN {real}", &
2042 type_of_var=real_t, unit_str="angstrom")
2043 CALL section_add_keyword(section, keyword)
2044 CALL keyword_release(keyword)
2045
2046 CALL keyword_create(keyword, __location__, name="RMAX", &
2047 description="Defines the upper bound of the potential. If not set the range is the"// &
2048 " full range generate by the spline", usage="RMAX {real}", &
2049 type_of_var=real_t, unit_str="angstrom")
2050 CALL section_add_keyword(section, keyword)
2051 CALL keyword_release(keyword)
2052
2053 END SUBROUTINE create_bmhft_section
2054
2055! **************************************************************************************************
2056!> \brief This section specifies the input parameters for BMHFTD potential type
2057!> \param section the section to create
2058!> \par History
2059!> - Unused input keyword ORDER removed (18.10.2021, MK)
2060!> \author Mathieu Salanne 05.2010
2061! **************************************************************************************************
2062 SUBROUTINE create_bmhftd_section(section)
2063 TYPE(section_type), POINTER :: section
2064
2065 TYPE(keyword_type), POINTER :: keyword
2066
2067 cpassert(.NOT. ASSOCIATED(section))
2068 CALL section_create(section, __location__, name="BMHFTD", &
2069 description="This section specifies the input parameters for the BMHFTD potential type. "// &
2070 "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
2071 "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
2072 "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
2073 citations=(/tosi1964a, tosi1964b/), n_keywords=1, n_subsections=0, repeats=.true.)
2074
2075 NULLIFY (keyword)
2076
2077 CALL keyword_create(keyword, __location__, name="ATOMS", &
2078 description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
2079 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2080 n_var=2)
2081 CALL section_add_keyword(section, keyword)
2082 CALL keyword_release(keyword)
2083
2084 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
2085 description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
2086 " at the moment no species included.", &
2087 usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2088 n_var=2)
2089 CALL section_add_keyword(section, keyword)
2090 CALL keyword_release(keyword)
2091
2092 CALL keyword_create(keyword, __location__, name="RCUT", &
2093 description="Defines the cutoff parameter of the BMHFTD potential", &
2094 usage="RCUT {real}", default_r_val=7.8_dp, &
2095 unit_str="angstrom")
2096 CALL section_add_keyword(section, keyword)
2097 CALL keyword_release(keyword)
2098
2099 CALL keyword_create(keyword, __location__, name="A", &
2100 description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
2101 usage="A {real}", type_of_var=real_t, &
2102 n_var=1, unit_str="hartree")
2103 CALL section_add_keyword(section, keyword)
2104 CALL keyword_release(keyword)
2105
2106 CALL keyword_create(keyword, __location__, name="B", &
2107 description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
2108 usage="B {real}", type_of_var=real_t, &
2109 n_var=1, unit_str="angstrom^-1")
2110 CALL section_add_keyword(section, keyword)
2111 CALL keyword_release(keyword)
2112
2113 CALL keyword_create(keyword, __location__, name="C", &
2114 description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
2115 usage="C {real}", type_of_var=real_t, &
2116 n_var=1, unit_str="hartree*angstrom^6")
2117 CALL section_add_keyword(section, keyword)
2118 CALL keyword_release(keyword)
2119
2120 CALL keyword_create(keyword, __location__, name="D", &
2121 description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
2122 usage="D {real}", type_of_var=real_t, &
2123 n_var=1, unit_str="hartree*angstrom^8")
2124 CALL section_add_keyword(section, keyword)
2125 CALL keyword_release(keyword)
2126
2127 CALL keyword_create(keyword, __location__, name="BD", &
2128 description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2129 "One or two parameter values are expected. If only one value is provided, then this "// &
2130 "value will be used both for the 6th and the 8th order term.", &
2131 usage="BD {real} {real}", type_of_var=real_t, &
2132 n_var=-1, unit_str="angstrom^-1")
2133 CALL section_add_keyword(section, keyword)
2134 CALL keyword_release(keyword)
2135
2136 CALL keyword_create(keyword, __location__, name="RMIN", &
2137 description="Defines the lower bound of the potential. If not set the range is the"// &
2138 " full range generate by the spline", usage="RMIN {real}", &
2139 type_of_var=real_t, unit_str="angstrom")
2140 CALL section_add_keyword(section, keyword)
2141 CALL keyword_release(keyword)
2142
2143 CALL keyword_create(keyword, __location__, name="RMAX", &
2144 description="Defines the upper bound of the potential. If not set the range is the"// &
2145 " full range generate by the spline", usage="RMAX {real}", &
2146 type_of_var=real_t, unit_str="angstrom")
2147 CALL section_add_keyword(section, keyword)
2148 CALL keyword_release(keyword)
2149
2150 END SUBROUTINE create_bmhftd_section
2151
2152! **************************************************************************************************
2153!> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2154!> \param section the section to create
2155!> \author MI
2156! **************************************************************************************************
2157 SUBROUTINE create_buck4r_section(section)
2158 TYPE(section_type), POINTER :: section
2159
2160 TYPE(keyword_type), POINTER :: keyword
2161
2162 cpassert(.NOT. ASSOCIATED(section))
2163 CALL section_create(section, __location__, name="BUCK4RANGES", &
2164 description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2165 " potential type."//newline// &
2166 "| Range | Functional Form |"//newline// &
2167 "| ----- | --------------- |"//newline// &
2168 "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2169 "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2170 "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2171 "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2172 n_keywords=1, n_subsections=0, repeats=.true.)
2173
2174 NULLIFY (keyword)
2175
2176 CALL keyword_create(keyword, __location__, name="ATOMS", &
2177 description="Defines the atomic kind involved in the nonbond potential", &
2178 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2179 n_var=2)
2180 CALL section_add_keyword(section, keyword)
2181 CALL keyword_release(keyword)
2182
2183 CALL keyword_create(keyword, __location__, name="A", &
2184 description="Defines the A parameter of the Buckingham potential", &
2185 usage="A {real}", type_of_var=real_t, &
2186 n_var=1, unit_str="K_e")
2187 CALL section_add_keyword(section, keyword)
2188 CALL keyword_release(keyword)
2189
2190 CALL keyword_create(keyword, __location__, name="B", &
2191 description="Defines the B parameter of the Buckingham potential", &
2192 usage="B {real}", type_of_var=real_t, &
2193 n_var=1, unit_str="angstrom^-1")
2194 CALL section_add_keyword(section, keyword)
2195 CALL keyword_release(keyword)
2196
2197 CALL keyword_create(keyword, __location__, name="C", &
2198 description="Defines the C parameter of the Buckingham potential", &
2199 usage="C {real}", type_of_var=real_t, &
2200 n_var=1, unit_str="K_e*angstrom^6")
2201 CALL section_add_keyword(section, keyword)
2202 CALL keyword_release(keyword)
2203
2204 CALL keyword_create(keyword, __location__, name="R1", &
2205 description="Defines the upper bound of the first range ", &
2206 usage="R1 {real}", type_of_var=real_t, &
2207 n_var=1, unit_str="angstrom")
2208 CALL section_add_keyword(section, keyword)
2209 CALL keyword_release(keyword)
2210
2211 CALL keyword_create(keyword, __location__, name="R2", &
2212 description="Defines the upper bound of the second range ", &
2213 usage="R2 {real}", type_of_var=real_t, &
2214 n_var=1, unit_str="angstrom")
2215 CALL section_add_keyword(section, keyword)
2216 CALL keyword_release(keyword)
2217
2218 CALL keyword_create(keyword, __location__, name="R3", &
2219 description="Defines the upper bound of the third range ", &
2220 usage="R3 {real}", type_of_var=real_t, &
2221 n_var=1, unit_str="angstrom")
2222 CALL section_add_keyword(section, keyword)
2223 CALL keyword_release(keyword)
2224
2225 CALL keyword_create(keyword, __location__, name="POLY1", &
2226 description="Coefficients of the polynomial used in the second range "// &
2227 "This keyword can be repeated several times.", &
2228 usage="POLY1 C1 C2 C3 ..", &
2229 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2230 CALL section_add_keyword(section, keyword)
2231 CALL keyword_release(keyword)
2232
2233 CALL keyword_create(keyword, __location__, name="POLY2", &
2234 description="Coefficients of the polynomial used in the third range "// &
2235 "This keyword can be repeated several times.", &
2236 usage="POLY2 C1 C2 C3 ..", &
2237 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2238 CALL section_add_keyword(section, keyword)
2239 CALL keyword_release(keyword)
2240
2241 CALL keyword_create(keyword, __location__, name="RCUT", &
2242 description="Defines the cutoff parameter of the Buckingham potential", &
2243 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2244 unit_str="angstrom"), &
2245 unit_str="angstrom")
2246 CALL section_add_keyword(section, keyword)
2247 CALL keyword_release(keyword)
2248
2249 CALL keyword_create(keyword, __location__, name="RMIN", &
2250 description="Defines the lower bound of the potential. If not set the range is the"// &
2251 " full range generate by the spline", usage="RMIN {real}", &
2252 type_of_var=real_t, unit_str="angstrom")
2253 CALL section_add_keyword(section, keyword)
2254 CALL keyword_release(keyword)
2255
2256 CALL keyword_create(keyword, __location__, name="RMAX", &
2257 description="Defines the upper bound of the potential. If not set the range is the"// &
2258 " full range generate by the spline", usage="RMAX {real}", &
2259 type_of_var=real_t, unit_str="angstrom")
2260 CALL section_add_keyword(section, keyword)
2261 CALL keyword_release(keyword)
2262
2263 END SUBROUTINE create_buck4r_section
2264
2265! **************************************************************************************************
2266!> \brief This section specifies the input parameters for Buckingham + Morse potential type
2267!> \param section the section to create
2268!> \author MI
2269! **************************************************************************************************
2270 SUBROUTINE create_buckmorse_section(section)
2271 TYPE(section_type), POINTER :: section
2272
2273 TYPE(keyword_type), POINTER :: keyword
2274
2275 cpassert(.NOT. ASSOCIATED(section))
2276 CALL section_create( &
2277 section, __location__, name="BUCKMORSE", &
2278 description="This section specifies the input parameters for"// &
2279 " Buckingham plus Morse potential type"// &
2280 " Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.", &
2281 citations=(/yamada2000/), n_keywords=1, n_subsections=0, repeats=.true.)
2282
2283 NULLIFY (keyword)
2284
2285 CALL keyword_create(keyword, __location__, name="ATOMS", &
2286 description="Defines the atomic kind involved in the nonbond potential", &
2287 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2288 n_var=2)
2289 CALL section_add_keyword(section, keyword)
2290 CALL keyword_release(keyword)
2291
2292 CALL keyword_create(keyword, __location__, name="F0", &
2293 description="Defines the f0 parameter of Buckingham+Morse potential", &
2294 usage="F0 {real}", type_of_var=real_t, &
2295 n_var=1, unit_str="K_e*angstrom^-1")
2296 CALL section_add_keyword(section, keyword)
2297 CALL keyword_release(keyword)
2298
2299 CALL keyword_create(keyword, __location__, name="A1", &
2300 description="Defines the A1 parameter of Buckingham+Morse potential", &
2301 usage="A1 {real}", type_of_var=real_t, &
2302 n_var=1, unit_str="angstrom")
2303 CALL section_add_keyword(section, keyword)
2304 CALL keyword_release(keyword)
2305
2306 CALL keyword_create(keyword, __location__, name="A2", &
2307 description="Defines the A2 parameter of Buckingham+Morse potential", &
2308 usage="A2 {real}", type_of_var=real_t, &
2309 n_var=1, unit_str="angstrom")
2310 CALL section_add_keyword(section, keyword)
2311 CALL keyword_release(keyword)
2312
2313 CALL keyword_create(keyword, __location__, name="B1", &
2314 description="Defines the B1 parameter of Buckingham+Morse potential", &
2315 usage="B1 {real}", type_of_var=real_t, &
2316 n_var=1, unit_str="angstrom")
2317 CALL section_add_keyword(section, keyword)
2318 CALL keyword_release(keyword)
2319
2320 CALL keyword_create(keyword, __location__, name="B2", &
2321 description="Defines the B2 parameter of Buckingham+Morse potential", &
2322 usage="B2 {real}", type_of_var=real_t, &
2323 n_var=1, unit_str="angstrom")
2324 CALL section_add_keyword(section, keyword)
2325 CALL keyword_release(keyword)
2326
2327 CALL keyword_create(keyword, __location__, name="C", &
2328 description="Defines the C parameter of Buckingham+Morse potential", &
2329 usage="C {real}", type_of_var=real_t, &
2330 n_var=1, unit_str="K_e*angstrom^6")
2331 CALL section_add_keyword(section, keyword)
2332 CALL keyword_release(keyword)
2333
2334 CALL keyword_create(keyword, __location__, name="D", &
2335 description="Defines the amplitude for the Morse part ", &
2336 usage="D {real}", type_of_var=real_t, &
2337 n_var=1, unit_str="K_e")
2338 CALL section_add_keyword(section, keyword)
2339 CALL keyword_release(keyword)
2340
2341 CALL keyword_create(keyword, __location__, name="R0", &
2342 description="Defines the equilibrium distance for the Morse part ", &
2343 usage="R0 {real}", type_of_var=real_t, &
2344 n_var=1, unit_str="angstrom")
2345 CALL section_add_keyword(section, keyword)
2346 CALL keyword_release(keyword)
2347
2348 CALL keyword_create(keyword, __location__, name="Beta", &
2349 description="Defines the width for the Morse part ", &
2350 usage="Beta {real}", type_of_var=real_t, &
2351 n_var=1, unit_str="angstrom^-1")
2352 CALL section_add_keyword(section, keyword)
2353 CALL keyword_release(keyword)
2354
2355 CALL keyword_create(keyword, __location__, name="RCUT", &
2356 description="Defines the cutoff parameter of the Buckingham potential", &
2357 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2358 unit_str="angstrom"), &
2359 unit_str="angstrom")
2360 CALL section_add_keyword(section, keyword)
2361 CALL keyword_release(keyword)
2362
2363 CALL keyword_create(keyword, __location__, name="RMIN", &
2364 description="Defines the lower bound of the potential. If not set the range is the"// &
2365 " full range generate by the spline", usage="RMIN {real}", &
2366 type_of_var=real_t, unit_str="angstrom")
2367 CALL section_add_keyword(section, keyword)
2368 CALL keyword_release(keyword)
2369
2370 CALL keyword_create(keyword, __location__, name="RMAX", &
2371 description="Defines the upper bound of the potential. If not set the range is the"// &
2372 " full range generate by the spline", usage="RMAX {real}", &
2373 type_of_var=real_t, unit_str="angstrom")
2374 CALL section_add_keyword(section, keyword)
2375 CALL keyword_release(keyword)
2376
2377 END SUBROUTINE create_buckmorse_section
2378
2379! **************************************************************************************************
2380!> \brief This section specifies the input parameters for Tersoff potential type
2381!> (Tersoff, J. PRB 39(8), 5566, 1989)
2382!> \param section ...
2383! **************************************************************************************************
2384 SUBROUTINE create_tersoff_section(section)
2385 TYPE(section_type), POINTER :: section
2386
2387 TYPE(keyword_type), POINTER :: keyword
2388
2389 cpassert(.NOT. ASSOCIATED(section))
2390 CALL section_create(section, __location__, name="TERSOFF", &
2391 description="This section specifies the input parameters for Tersoff potential type.", &
2392 citations=(/tersoff1988/), n_keywords=1, n_subsections=0, repeats=.true.)
2393
2394 NULLIFY (keyword)
2395
2396 CALL keyword_create(keyword, __location__, name="ATOMS", &
2397 description="Defines the atomic kind involved in the nonbond potential", &
2398 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2399 n_var=2)
2400 CALL section_add_keyword(section, keyword)
2401 CALL keyword_release(keyword)
2402
2403 CALL keyword_create(keyword, __location__, name="A", &
2404 description="Defines the A parameter of Tersoff potential", &
2405 usage="A {real}", type_of_var=real_t, &
2406 default_r_val=cp_unit_to_cp2k(value=1.8308e3_dp, &
2407 unit_str="eV"), &
2408 n_var=1, unit_str="eV")
2409 CALL section_add_keyword(section, keyword)
2410 CALL keyword_release(keyword)
2411
2412 CALL keyword_create(keyword, __location__, name="B", &
2413 description="Defines the B parameter of Tersoff potential", &
2414 usage="B {real}", type_of_var=real_t, &
2415 default_r_val=cp_unit_to_cp2k(value=4.7118e2_dp, &
2416 unit_str="eV"), &
2417 n_var=1, unit_str="eV")
2418 CALL section_add_keyword(section, keyword)
2419 CALL keyword_release(keyword)
2420
2421 CALL keyword_create(keyword, __location__, name="lambda1", &
2422 description="Defines the lambda1 parameter of Tersoff potential", &
2423 usage="lambda1 {real}", type_of_var=real_t, &
2424 default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2425 unit_str="angstrom^-1"), &
2426 n_var=1, unit_str="angstrom^-1")
2427 CALL section_add_keyword(section, keyword)
2428 CALL keyword_release(keyword)
2429
2430 CALL keyword_create(keyword, __location__, name="lambda2", &
2431 description="Defines the lambda2 parameter of Tersoff potential", &
2432 usage="lambda2 {real}", type_of_var=real_t, &
2433 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2434 unit_str="angstrom^-1"), &
2435 n_var=1, unit_str="angstrom^-1")
2436 CALL section_add_keyword(section, keyword)
2437 CALL keyword_release(keyword)
2438
2439 CALL keyword_create(keyword, __location__, name="alpha", &
2440 description="Defines the alpha parameter of Tersoff potential", &
2441 usage="alpha {real}", type_of_var=real_t, &
2442 default_r_val=0.0_dp, &
2443 n_var=1)
2444 CALL section_add_keyword(section, keyword)
2445 CALL keyword_release(keyword)
2446
2447 CALL keyword_create(keyword, __location__, name="beta", &
2448 description="Defines the beta parameter of Tersoff potential", &
2449 usage="beta {real}", type_of_var=real_t, &
2450 default_r_val=1.0999e-6_dp, &
2451 n_var=1, unit_str="")
2452 CALL section_add_keyword(section, keyword)
2453 CALL keyword_release(keyword)
2454
2455 CALL keyword_create(keyword, __location__, name="n", &
2456 description="Defines the n parameter of Tersoff potential", &
2457 usage="n {real}", type_of_var=real_t, &
2458 default_r_val=7.8734e-1_dp, &
2459 n_var=1, unit_str="")
2460 CALL section_add_keyword(section, keyword)
2461 CALL keyword_release(keyword)
2462
2463 CALL keyword_create(keyword, __location__, name="c", &
2464 description="Defines the c parameter of Tersoff potential", &
2465 usage="c {real}", type_of_var=real_t, &
2466 default_r_val=1.0039e5_dp, &
2467 n_var=1, unit_str="")
2468 CALL section_add_keyword(section, keyword)
2469 CALL keyword_release(keyword)
2470
2471 CALL keyword_create(keyword, __location__, name="d", &
2472 description="Defines the d parameter of Tersoff potential", &
2473 usage="d {real}", type_of_var=real_t, &
2474 default_r_val=1.6218e1_dp, &
2475 n_var=1, unit_str="")
2476 CALL section_add_keyword(section, keyword)
2477 CALL keyword_release(keyword)
2478
2479 CALL keyword_create(keyword, __location__, name="h", &
2480 description="Defines the h parameter of Tersoff potential", &
2481 usage="h {real}", type_of_var=real_t, &
2482 default_r_val=-5.9826e-1_dp, &
2483 n_var=1, unit_str="")
2484 CALL section_add_keyword(section, keyword)
2485 CALL keyword_release(keyword)
2486
2487 CALL keyword_create(keyword, __location__, name="lambda3", &
2488 description="Defines the lambda3 parameter of Tersoff potential", &
2489 usage="lambda3 {real}", type_of_var=real_t, &
2490 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2491 unit_str="angstrom^-1"), &
2492 n_var=1, unit_str="angstrom^-1")
2493 CALL section_add_keyword(section, keyword)
2494 CALL keyword_release(keyword)
2495
2496 CALL keyword_create(keyword, __location__, name="bigR", &
2497 description="Defines the bigR parameter of Tersoff potential", &
2498 usage="bigR {real}", type_of_var=real_t, &
2499 default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2500 unit_str="angstrom"), &
2501 n_var=1, unit_str="angstrom")
2502 CALL section_add_keyword(section, keyword)
2503 CALL keyword_release(keyword)
2504
2505 CALL keyword_create(keyword, __location__, name="bigD", &
2506 description="Defines the D parameter of Tersoff potential", &
2507 usage="bigD {real}", type_of_var=real_t, &
2508 default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2509 unit_str="angstrom"), &
2510 n_var=1, unit_str="angstrom")
2511 CALL section_add_keyword(section, keyword)
2512 CALL keyword_release(keyword)
2513
2514 CALL keyword_create(keyword, __location__, name="RCUT", &
2515 description="Defines the cutoff parameter of the tersoff potential."// &
2516 " This parameter is in principle already defined by the values of"// &
2517 " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2518 " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2519 " the same consistent definition of RCUT for all potentials.", &
2520 usage="RCUT {real}", type_of_var=real_t, &
2521 n_var=1, unit_str="angstrom")
2522 CALL section_add_keyword(section, keyword)
2523 CALL keyword_release(keyword)
2524
2525 END SUBROUTINE create_tersoff_section
2526
2527! **************************************************************************************************
2528!> \brief This section specifies the input parameters for Siepmann-Sprik
2529!> potential type
2530!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2531!> \param section ...
2532! **************************************************************************************************
2533 SUBROUTINE create_siepmann_section(section)
2534 TYPE(section_type), POINTER :: section
2535
2536 TYPE(keyword_type), POINTER :: keyword
2537
2538 cpassert(.NOT. ASSOCIATED(section))
2539 CALL section_create(section, __location__, name="SIEPMANN", &
2540 description="This section specifies the input parameters for the"// &
2541 " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2542 " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2543 " have to be given via the GENPOT section. The terms T3+T4"// &
2544 " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2545 " potential is designed for water-metal chemisorption.", &
2546 citations=(/siepmann1995/), n_keywords=1, n_subsections=0, repeats=.true.)
2547
2548 NULLIFY (keyword)
2549
2550 CALL keyword_create(keyword, __location__, name="ATOMS", &
2551 description="Defines the atomic kind involved in the nonbond potential", &
2552 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2553 n_var=2)
2554 CALL section_add_keyword(section, keyword)
2555 CALL keyword_release(keyword)
2556
2557 CALL keyword_create(keyword, __location__, name="B", &
2558 description="Defines the B parameter of Siepmann potential", &
2559 usage="B {real}", type_of_var=real_t, &
2560 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2561 unit_str="angstrom"), &
2562 n_var=1, unit_str="angstrom")
2563 CALL section_add_keyword(section, keyword)
2564 CALL keyword_release(keyword)
2565
2566 CALL keyword_create(keyword, __location__, name="D", &
2567 description="Defines the D parameter of Siepmann potential", &
2568 usage="D {real}", type_of_var=real_t, &
2569 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2570 unit_str="internal_cp2k"), &
2571 n_var=1, unit_str="internal_cp2k")
2572 CALL section_add_keyword(section, keyword)
2573 CALL keyword_release(keyword)
2574
2575 CALL keyword_create(keyword, __location__, name="E", &
2576 description="Defines the E parameter of Siepmann potential", &
2577 usage="E {real}", type_of_var=real_t, &
2578 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2579 unit_str="internal_cp2k"), &
2580 n_var=1, unit_str="internal_cp2k")
2581 CALL section_add_keyword(section, keyword)
2582 CALL keyword_release(keyword)
2583
2584 CALL keyword_create(keyword, __location__, name="F", &
2585 description="Defines the F parameter of Siepmann potential", &
2586 usage="F {real}", type_of_var=real_t, &
2587 default_r_val=13.3_dp, n_var=1)
2588 CALL section_add_keyword(section, keyword)
2589 CALL keyword_release(keyword)
2590!
2591 CALL keyword_create(keyword, __location__, name="beta", &
2592 description="Defines the beta parameter of Siepmann potential", &
2593 usage="beta {real}", type_of_var=real_t, &
2594 default_r_val=10.0_dp, n_var=1)
2595 CALL section_add_keyword(section, keyword)
2596 CALL keyword_release(keyword)
2597!
2598 CALL keyword_create(keyword, __location__, name="RCUT", &
2599 description="Defines the cutoff parameter of Siepmann potential", &
2600 usage="RCUT {real}", type_of_var=real_t, &
2601 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2602 unit_str="angstrom"), &
2603 n_var=1, unit_str="angstrom")
2604 CALL section_add_keyword(section, keyword)
2605 CALL keyword_release(keyword)
2606!
2607 CALL keyword_create(keyword, __location__, name="ALLOW_OH_FORMATION", &
2608 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2609 " water molecules only. If water is treated at the QM level,"// &
2610 " water molecules can potentially dissociate, i.e."// &
2611 " some O-H bonds might be stretched leading temporarily"// &
2612 " to the formation of OH- ions. This keyword allows the"// &
2613 " the formation of such ions. The T3 term (dipole term)"// &
2614 " is then switched off for evaluating the interaction"// &
2615 " between the OH- ion and the metal.", &
2616 usage="ALLOW_OH_FORMATION TRUE", &
2617 default_l_val=.false., lone_keyword_l_val=.true.)
2618 CALL section_add_keyword(section, keyword)
2619 CALL keyword_release(keyword)
2620
2621 CALL keyword_create(keyword, __location__, name="ALLOW_H3O_FORMATION", &
2622 description=" The Siepmann-Sprik potential is designed for intact water"// &
2623 " molecules only. If water is treated at the QM level"// &
2624 " and an acid is present, hydronium ions might occur."// &
2625 " This keyword allows the formation of hydronium ions."// &
2626 " The T3 term (dipole term) is switched off for evaluating"// &
2627 " the interaction between hydronium and the metal.", &
2628 usage="ALLOW_H3O_FORMATION TRUE", &
2629 default_l_val=.false., lone_keyword_l_val=.true.)
2630 CALL section_add_keyword(section, keyword)
2631 CALL keyword_release(keyword)
2632
2633 CALL keyword_create(keyword, __location__, name="ALLOW_O_FORMATION", &
2634 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2635 " water molecules only. If water is treated at the QM level,"// &
2636 " water molecules can potentially dissociate, i.e."// &
2637 " some O-H bonds might be stretched leading temporarily"// &
2638 " to the formation of O^2- ions. This keyword allows the"// &
2639 " the formation of such ions. The T3 term (dipole term)"// &
2640 " is then switched off for evaluating the interaction"// &
2641 " between the O^2- ion and the metal.", &
2642 usage="ALLOW_O_FORMATION .TRUE.", &
2643 default_l_val=.false., lone_keyword_l_val=.true.)
2644 CALL section_add_keyword(section, keyword)
2645 CALL keyword_release(keyword)
2646
2647 END SUBROUTINE create_siepmann_section
2648
2649! **************************************************************************************************
2650!> \brief This section specifies the input parameters for GAL19
2651!> potential type
2652!> (??)
2653!> \param section ...
2654! **************************************************************************************************
2655 SUBROUTINE create_gal_section(section)
2656 TYPE(section_type), POINTER :: section
2657
2658 TYPE(keyword_type), POINTER :: keyword
2659 TYPE(section_type), POINTER :: subsection
2660
2661 cpassert(.NOT. ASSOCIATED(section))
2662 CALL section_create(section, __location__, name="GAL19", &
2663 description="Implementation of the GAL19 forcefield, see associated paper", &
2664 citations=(/clabaut2020/), n_keywords=1, n_subsections=1, repeats=.true.)
2665
2666 NULLIFY (keyword, subsection)
2667
2668 CALL keyword_create(keyword, __location__, name="ATOMS", &
2669 description="Defines the atomic kind involved in the nonbond potential", &
2670 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2671 n_var=2)
2672 CALL section_add_keyword(section, keyword)
2673 CALL keyword_release(keyword)
2674
2675 CALL keyword_create(keyword, __location__, name="METALS", &
2676 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2677 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2678 n_var=2)
2679 CALL section_add_keyword(section, keyword)
2680 CALL keyword_release(keyword)
2681
2682 CALL keyword_create(keyword, __location__, name="epsilon", &
2683 description="Defines the epsilon_a parameter of GAL19 potential", &
2684 usage="epsilon {real}", type_of_var=real_t, &
2685 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2686 unit_str="kcalmol"), &
2687 n_var=1, unit_str="kcalmol")
2688 CALL section_add_keyword(section, keyword)
2689 CALL keyword_release(keyword)
2690
2691 CALL keyword_create(keyword, __location__, name="bxy", &
2692 description="Defines the b perpendicular parameter of GAL19 potential", &
2693 usage="bxy {real}", type_of_var=real_t, &
2694 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2695 unit_str="internal_cp2k"), &
2696 n_var=1, unit_str="angstrom^-2")
2697 CALL section_add_keyword(section, keyword)
2698 CALL keyword_release(keyword)
2699
2700 CALL keyword_create(keyword, __location__, name="bz", &
2701 description="Defines the b parallel parameter of GAL19 potential", &
2702 usage="bz {real}", type_of_var=real_t, &
2703 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2704 unit_str="internal_cp2k"), &
2705 n_var=1, unit_str="angstrom^-2")
2706 CALL section_add_keyword(section, keyword)
2707 CALL keyword_release(keyword)
2708
2709 CALL keyword_create(keyword, __location__, name="r", &
2710 description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2711 "This is the only parameter that is shared between the two section of the "// &
2712 "forcefield in the case of two metals (alloy). "// &
2713 "If one metal only is present, a second number should be given but won't be read", &
2714 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2715 CALL section_add_keyword(section, keyword)
2716 CALL keyword_release(keyword)
2717
2718 CALL keyword_create(keyword, __location__, name="a1", &
2719 description="Defines the a1 parameter of GAL19 potential", &
2720 usage="a1 {real}", type_of_var=real_t, &
2721 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2722 CALL section_add_keyword(section, keyword)
2723 CALL keyword_release(keyword)
2724
2725 CALL keyword_create(keyword, __location__, name="a2", &
2726 description="Defines the a2 parameter of GAL19 potential", &
2727 usage="a2 {real}", type_of_var=real_t, &
2728 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2729 CALL section_add_keyword(section, keyword)
2730 CALL keyword_release(keyword)
2731
2732 CALL keyword_create(keyword, __location__, name="a3", &
2733 description="Defines the a3 parameter of GAL19 potential", &
2734 usage="a3 {real}", type_of_var=real_t, &
2735 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2736 CALL section_add_keyword(section, keyword)
2737 CALL keyword_release(keyword)
2738
2739 CALL keyword_create(keyword, __location__, name="a4", &
2740 description="Defines the a4 parameter of GAL19 potential", &
2741 usage="a4 {real}", type_of_var=real_t, &
2742 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2743 CALL section_add_keyword(section, keyword)
2744 CALL keyword_release(keyword)
2745
2746 CALL keyword_create(keyword, __location__, name="A", &
2747 description="Defines the A parameter of GAL19 potential", &
2748 usage="A {real}", type_of_var=real_t, &
2749 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2750 CALL section_add_keyword(section, keyword)
2751 CALL keyword_release(keyword)
2752
2753 CALL keyword_create(keyword, __location__, name="B", &
2754 description="Defines the B parameter of GAL19 potential", &
2755 usage="B {real}", type_of_var=real_t, &
2756 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2757 CALL section_add_keyword(section, keyword)
2758 CALL keyword_release(keyword)
2759
2760 CALL keyword_create(keyword, __location__, name="C", &
2761 description="Defines the C parameter of GAL19 potential", &
2762 usage="C {real}", type_of_var=real_t, &
2763 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2764 CALL section_add_keyword(section, keyword)
2765 CALL keyword_release(keyword)
2766
2767 CALL keyword_create(keyword, __location__, name="RCUT", &
2768 description="Defines the cutoff parameter of GAL19 potential", &
2769 usage="RCUT {real}", type_of_var=real_t, &
2770 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2771 unit_str="angstrom"), &
2772 n_var=1, unit_str="angstrom")
2773 CALL section_add_keyword(section, keyword)
2774 CALL keyword_release(keyword)
2775 CALL keyword_create(keyword, __location__, name="Fit_express", &
2776 description="Demands the particular output needed to a least square fit", &
2777 usage="Fit_express TRUE", &
2778 default_l_val=.false., lone_keyword_l_val=.true.)
2779 CALL section_add_keyword(section, keyword)
2780 CALL keyword_release(keyword)
2781 CALL create_gcn_section(subsection)
2782 CALL section_add_subsection(section, subsection)
2783 CALL section_release(subsection)
2784
2785 END SUBROUTINE create_gal_section
2786
2787! **************************************************************************************************
2788!> \brief This section specifies the input parameters for GAL21
2789!> potential type
2790!> (??)
2791!> \param section ...
2792! **************************************************************************************************
2793 SUBROUTINE create_gal21_section(section)
2794 TYPE(section_type), POINTER :: section
2795
2796 TYPE(keyword_type), POINTER :: keyword
2797 TYPE(section_type), POINTER :: subsection
2798
2799 cpassert(.NOT. ASSOCIATED(section))
2800 CALL section_create(section, __location__, name="GAL21", &
2801 description="Implementation of the GAL21 forcefield, see associated paper", &
2802 citations=(/clabaut2021/), n_keywords=1, n_subsections=1, repeats=.true.)
2803
2804 NULLIFY (keyword, subsection)
2805
2806 CALL keyword_create(keyword, __location__, name="ATOMS", &
2807 description="Defines the atomic kind involved in the nonbond potential", &
2808 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2809 n_var=2)
2810 CALL section_add_keyword(section, keyword)
2811 CALL keyword_release(keyword)
2812
2813 CALL keyword_create(keyword, __location__, name="METALS", &
2814 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2815 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2816 n_var=2)
2817 CALL section_add_keyword(section, keyword)
2818 CALL keyword_release(keyword)
2819
2820 CALL keyword_create(keyword, __location__, name="epsilon", &
2821 description="Defines the epsilon parameter of GAL21 potential", &
2822 usage="epsilon {real} {real} {real}", type_of_var=real_t, &
2823 n_var=3, unit_str="kcalmol")
2824 CALL section_add_keyword(section, keyword)
2825 CALL keyword_release(keyword)
2826
2827 CALL keyword_create(keyword, __location__, name="bxy", &
2828 description="Defines the b perpendicular parameter of GAL21 potential", &
2829 usage="bxy {real} {real}", type_of_var=real_t, &
2830 n_var=2, unit_str="angstrom^-2")
2831 CALL section_add_keyword(section, keyword)
2832 CALL keyword_release(keyword)
2833
2834 CALL keyword_create(keyword, __location__, name="bz", &
2835 description="Defines the b parallel parameter of GAL21 potential", &
2836 usage="bz {real} {real}", type_of_var=real_t, &
2837 n_var=2, unit_str="angstrom^-2")
2838 CALL section_add_keyword(section, keyword)
2839 CALL keyword_release(keyword)
2840
2841 CALL keyword_create(keyword, __location__, name="r", &
2842 description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2843 "This is the only parameter that is shared between the two section of "// &
2844 "the forcefield in the case of two metals (alloy). "// &
2845 "If one metal only is present, a second number should be given but won't be read", &
2846 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2847 CALL section_add_keyword(section, keyword)
2848 CALL keyword_release(keyword)
2849
2850 CALL keyword_create(keyword, __location__, name="a1", &
2851 description="Defines the a1 parameter of GAL21 potential", &
2852 usage="a1 {real} {real} {real}", type_of_var=real_t, &
2853 n_var=3, unit_str="kcalmol")
2854 CALL section_add_keyword(section, keyword)
2855 CALL keyword_release(keyword)
2856
2857 CALL keyword_create(keyword, __location__, name="a2", &
2858 description="Defines the a2 parameter of GAL21 potential", &
2859 usage="a2 {real} {real} {real}", type_of_var=real_t, &
2860 n_var=3, unit_str="kcalmol")
2861 CALL section_add_keyword(section, keyword)
2862 CALL keyword_release(keyword)
2863
2864 CALL keyword_create(keyword, __location__, name="a3", &
2865 description="Defines the a3 parameter of GAL21 potential", &
2866 usage="a3 {real} {real} {real}", type_of_var=real_t, &
2867 n_var=3, unit_str="kcalmol")
2868 CALL section_add_keyword(section, keyword)
2869 CALL keyword_release(keyword)
2870
2871 CALL keyword_create(keyword, __location__, name="a4", &
2872 description="Defines the a4 parameter of GAL21 potential", &
2873 usage="a4 {real} {real} {real}", type_of_var=real_t, &
2874 n_var=3, unit_str="kcalmol")
2875 CALL section_add_keyword(section, keyword)
2876 CALL keyword_release(keyword)
2877
2878 CALL keyword_create(keyword, __location__, name="A", &
2879 description="Defines the A parameter of GAL21 potential", &
2880 usage="A {real} {real}", type_of_var=real_t, &
2881 n_var=2, unit_str="kcalmol")
2882 CALL section_add_keyword(section, keyword)
2883 CALL keyword_release(keyword)
2884
2885 CALL keyword_create(keyword, __location__, name="B", &
2886 description="Defines the B parameter of GAL21 potential", &
2887 usage="B {real} {real}", type_of_var=real_t, &
2888 n_var=2, unit_str="angstrom^-1")
2889 CALL section_add_keyword(section, keyword)
2890 CALL keyword_release(keyword)
2891
2892 CALL keyword_create(keyword, __location__, name="C", &
2893 description="Defines the C parameter of GAL21 potential", &
2894 usage="C {real}", type_of_var=real_t, &
2895 n_var=1, unit_str="angstrom^6*kcalmol")
2896 CALL section_add_keyword(section, keyword)
2897 CALL keyword_release(keyword)
2898
2899 CALL keyword_create(keyword, __location__, name="AH", &
2900 description="Defines the AH parameter of GAL21 potential", &
2901 usage="AH {real} {real}", type_of_var=real_t, &
2902 n_var=2, unit_str="kcalmol")
2903 CALL section_add_keyword(section, keyword)
2904 CALL keyword_release(keyword)
2905
2906 CALL keyword_create(keyword, __location__, name="BH", &
2907 description="Defines the BH parameter of GAL21 potential", &
2908 usage="BH {real} {real}", type_of_var=real_t, &
2909 n_var=2, unit_str="angstrom^-1")
2910 CALL section_add_keyword(section, keyword)
2911 CALL keyword_release(keyword)
2912
2913 CALL keyword_create(keyword, __location__, name="RCUT", &
2914 description="Defines the cutoff parameter of GAL21 potential", &
2915 usage="RCUT {real}", type_of_var=real_t, &
2916 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2917 unit_str="angstrom"), &
2918 n_var=1, unit_str="angstrom")
2919 CALL section_add_keyword(section, keyword)
2920 CALL keyword_release(keyword)
2921
2922 CALL keyword_create(keyword, __location__, name="Fit_express", &
2923 description="Demands the particular output needed to a least square fit", &
2924 usage="Fit_express TRUE", &
2925 default_l_val=.false., lone_keyword_l_val=.true.)
2926 CALL section_add_keyword(section, keyword)
2927 CALL keyword_release(keyword)
2928
2929 CALL create_gcn_section(subsection)
2930 CALL section_add_subsection(section, subsection)
2931 CALL section_release(subsection)
2932
2933 END SUBROUTINE create_gal21_section
2934
2935! **************************************************************************************************
2936!> \brief This section specifies the input parameters for TABPOT potential type
2937!> \param section the section to create
2938!> \author teo, Alex Mironenko, Da Teng
2939! **************************************************************************************************
2940 SUBROUTINE create_tabpot_section(section)
2941
2942 TYPE(section_type), POINTER :: section
2943
2944 TYPE(keyword_type), POINTER :: keyword
2945
2946 cpassert(.NOT. ASSOCIATED(section))
2947
2948 CALL section_create(section, __location__, name="TABPOT", &
2949 description="This section specifies the input parameters for TABPOT potential type.", &
2950 n_keywords=1, n_subsections=0, repeats=.true.)
2951
2952 NULLIFY (keyword)
2953 CALL keyword_create(keyword, __location__, name="ATOMS", &
2954 description="Defines the atomic kind involved", &
2955 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2956 n_var=2)
2957 CALL section_add_keyword(section, keyword)
2958 CALL keyword_release(keyword)
2959
2960 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
2961 variants=(/"PARMFILE"/), &
2962 description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2963 "File structure: the third line of the potential file contains a title. "// &
2964 "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2965 "Follow "// &
2966 "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2967 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2968 CALL section_add_keyword(section, keyword)
2969 CALL keyword_release(keyword)
2970
2971 END SUBROUTINE create_tabpot_section
2972
2973! **************************************************************************************************
2974!> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2975!> potential type
2976!> (??)
2977!> \param section ...
2978! **************************************************************************************************
2979 SUBROUTINE create_gcn_section(section)
2980 TYPE(section_type), POINTER :: section
2981
2982 TYPE(keyword_type), POINTER :: keyword
2983
2984 cpassert(.NOT. ASSOCIATED(section))
2985 CALL section_create(section, __location__, name="GCN", &
2986 description="Allow to specify the generalized coordination number of the atoms. "// &
2987 "Those numbers msust be generated by another program ", &
2988 n_keywords=1, n_subsections=0, repeats=.false.)
2989
2990 NULLIFY (keyword)
2991 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2992 description="Value of the GCN for the individual atom. Order MUST reflect"// &
2993 " the one specified for the geometry.", repeats=.true., usage="{Real}", &
2994 default_r_val=0.0_dp, type_of_var=real_t)
2995 CALL section_add_keyword(section, keyword)
2996 CALL keyword_release(keyword)
2997
2998 END SUBROUTINE create_gcn_section
2999
3000! **************************************************************************************************
3001!> \brief creates the input section for the qs part
3002!> \param print_key ...
3003!> \param label ...
3004!> \param print_level ...
3005!> \author teo
3006! **************************************************************************************************
3007 SUBROUTINE create_dipoles_section(print_key, label, print_level)
3008 TYPE(section_type), POINTER :: print_key
3009 CHARACTER(LEN=*), INTENT(IN) :: label
3010 INTEGER, INTENT(IN) :: print_level
3011
3012 TYPE(keyword_type), POINTER :: keyword
3013
3014 cpassert(.NOT. ASSOCIATED(print_key))
3015 CALL cp_print_key_section_create(print_key, __location__, name=trim(label), &
3016 description="Section controlling the calculation of "//trim(label)//"."// &
3017 " Note that the result in the periodic case might be defined modulo a certain period,"// &
3018 " determined by the lattice vectors. During MD, this can lead to jumps.", &
3019 print_level=print_level, filename="__STD_OUT__")
3020
3021 NULLIFY (keyword)
3022 CALL keyword_create(keyword, __location__, &
3023 name="PERIODIC", &
3024 description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// &
3025 "The latter normally requires that the CELL is periodic NONE.", &
3026 usage="PERIODIC {logical}", &
3027 repeats=.false., &
3028 n_var=1, &
3029 default_l_val=.true., lone_keyword_l_val=.true.)
3030 CALL section_add_keyword(print_key, keyword)
3031 CALL keyword_release(keyword)
3032
3033 CALL keyword_create(keyword, __location__, name="REFERENCE", &
3034 variants=s2a("REF"), &
3035 description="Define the reference point for the calculation of the electrostatic moment.", &
3036 usage="REFERENCE COM", &
3037 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
3038 enum_desc=s2a("Use Center of Mass", &
3039 "Use Center of Atomic Charges", &
3040 "Use User Defined Point (Keyword:REF_POINT)", &
3041 "Use Origin of Coordinate System"), &
3042 enum_i_vals=(/use_mom_ref_com, &
3043 use_mom_ref_coac, &
3044 use_mom_ref_user, &
3045 use_mom_ref_zero/), &
3046 default_i_val=use_mom_ref_zero)
3047 CALL section_add_keyword(print_key, keyword)
3048 CALL keyword_release(keyword)
3049
3050 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
3051 variants=s2a("REF_POINT"), &
3052 description="Fixed reference point for the calculations of the electrostatic moment.", &
3053 usage="REFERENCE_POINT x y z", &
3054 repeats=.false., &
3055 n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
3056 type_of_var=real_t, &
3057 unit_str='bohr')
3058 CALL section_add_keyword(print_key, keyword)
3059 CALL keyword_release(keyword)
3060 END SUBROUTINE create_dipoles_section
3061
3062END MODULE input_cp2k_mm
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::tosi1964b
integer, save, public tosi1964b
Definition bibliography.F:36
bibliography::drautz2019
integer, save, public drautz2019
Definition bibliography.F:36
bibliography::lysogorskiy2021
integer, save, public lysogorskiy2021
Definition bibliography.F:36
bibliography::tersoff1988
integer, save, public tersoff1988
Definition bibliography.F:36
bibliography::quip_ref
integer, save, public quip_ref
Definition bibliography.F:36
bibliography::dick1958
integer, save, public dick1958
Definition bibliography.F:36
bibliography::foiles1986
integer, save, public foiles1986
Definition bibliography.F:36
bibliography::devynck2012
integer, save, public devynck2012
Definition bibliography.F:36
bibliography::tosi1964a
integer, save, public tosi1964a
Definition bibliography.F:36
bibliography::bochkarev2024
integer, save, public bochkarev2024
Definition bibliography.F:36
bibliography::siepmann1995
integer, save, public siepmann1995
Definition bibliography.F:36
bibliography::zeng2023
integer, save, public zeng2023
Definition bibliography.F:36
bibliography::yamada2000
integer, save, public yamada2000
Definition bibliography.F:36
bibliography::batzner2022
integer, save, public batzner2022
Definition bibliography.F:36
bibliography::mitchell1993
integer, save, public mitchell1993
Definition bibliography.F:36
bibliography::musaelian2023
integer, save, public musaelian2023
Definition bibliography.F:36
bibliography::clabaut2021
integer, save, public clabaut2021
Definition bibliography.F:36
bibliography::wang2018
integer, save, public wang2018
Definition bibliography.F:36
bibliography::clabaut2020
integer, save, public clabaut2020
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::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
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::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
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
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
force_field_kind_types
Define all structure types related to force field kinds.
Definition force_field_kind_types.F:14
force_field_kind_types::do_ff_legendre
integer, parameter, public do_ff_legendre
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_undef
integer, parameter, public do_ff_undef
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mm4
integer, parameter, public do_ff_mm4
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_charmm
integer, parameter, public do_ff_charmm
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mm3
integer, parameter, public do_ff_mm3
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_g87
integer, parameter, public do_ff_g87
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_g96
integer, parameter, public do_ff_g96
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_morse
integer, parameter, public do_ff_morse
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mm2
integer, parameter, public do_ff_mm2
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_harmonic
integer, parameter, public do_ff_harmonic
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_amber
integer, parameter, public do_ff_amber
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mixed_bend_stretch
integer, parameter, public do_ff_mixed_bend_stretch
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_cubic
integer, parameter, public do_ff_cubic
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_quartic
integer, parameter, public do_ff_quartic
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_fues
integer, parameter, public do_ff_fues
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_opls
integer, parameter, public do_ff_opls
Definition force_field_kind_types.F:25
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:497
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:497
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:497
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:497
input_cp2k_field
function that build the field section of the input
Definition input_cp2k_field.F:14
input_cp2k_field::create_per_efield_section
subroutine, public create_per_efield_section(section)
creates the section for static periodic fields
Definition input_cp2k_field.F:52
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_genpot_section
subroutine, public create_genpot_section(section)
This section specifies the input parameters for a generic potential form.
Definition input_cp2k_mm.F:1300
input_cp2k_mm::create_williams_section
subroutine, public create_williams_section(section)
This section specifies the input parameters for Williams potential type.
Definition input_cp2k_mm.F:1774
input_cp2k_mm::create_goodwin_section
subroutine, public create_goodwin_section(section)
This section specifies the input parameters for Goodwin potential type.
Definition input_cp2k_mm.F:1844
input_cp2k_mm::create_dipoles_section
subroutine, public create_dipoles_section(print_key, label, print_level)
creates the input section for the qs part
Definition input_cp2k_mm.F:3008
input_cp2k_mm::create_charge_section
subroutine, public create_charge_section(section)
This section specifies the charge of the MM atoms.
Definition input_cp2k_mm.F:869
input_cp2k_mm::create_nonbonded14_section
subroutine, public create_nonbonded14_section(section)
This section specifies the input parameters for 1-4 NON-BONDED Interactions.
Definition input_cp2k_mm.F:1122
input_cp2k_mm::create_mm_section
subroutine, public create_mm_section(section)
Create the input section for FIST.. Come on.. Let's get woohooo.
Definition input_cp2k_mm.F:76
input_cp2k_mm::create_lj_section
subroutine, public create_lj_section(section)
This section specifies the input parameters for Lennard-Jones potential type.
Definition input_cp2k_mm.F:1711
input_cp2k_mm::create_neighbor_lists_section
subroutine, public create_neighbor_lists_section(section)
This section specifies the input parameters for generation of neighbor lists.
Definition input_cp2k_mm.F:1256
input_cp2k_mm::create_tabpot_section
subroutine, public create_tabpot_section(section)
This section specifies the input parameters for TABPOT potential type.
Definition input_cp2k_mm.F:2941
input_cp2k_poisson
function that build the poisson section of the input
Definition input_cp2k_poisson.F:14
input_cp2k_poisson::create_poisson_section
subroutine, public create_poisson_section(section)
Creates the Poisson section.
Definition input_cp2k_poisson.F:104
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:439
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:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_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
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102