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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 2000-2026 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, siepmann1995, tersoff1988, &
20 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_nequip_section(subsection)
1180 CALL section_add_subsection(section, subsection)
1181 CALL section_release(subsection)
1182
1183 CALL create_allegro_section(subsection)
1184 CALL section_add_subsection(section, subsection)
1185 CALL section_release(subsection)
1186
1187 CALL create_ace_section(subsection)
1188 CALL section_add_subsection(section, subsection)
1189 CALL section_release(subsection)
1190
1191 CALL create_deepmd_section(subsection)
1192 CALL section_add_subsection(section, subsection)
1193 CALL section_release(subsection)
1194
1195 CALL create_goodwin_section(subsection)
1196 CALL section_add_subsection(section, subsection)
1197 CALL section_release(subsection)
1198
1199 CALL create_ipbv_section(subsection)
1200 CALL section_add_subsection(section, subsection)
1201 CALL section_release(subsection)
1202
1203 CALL create_bmhft_section(subsection)
1204 CALL section_add_subsection(section, subsection)
1205 CALL section_release(subsection)
1206
1207 CALL create_bmhftd_section(subsection)
1208 CALL section_add_subsection(section, subsection)
1209 CALL section_release(subsection)
1210
1211 CALL create_buck4r_section(subsection)
1212 CALL section_add_subsection(section, subsection)
1213 CALL section_release(subsection)
1214
1215 CALL create_buckmorse_section(subsection)
1216 CALL section_add_subsection(section, subsection)
1217 CALL section_release(subsection)
1218
1219 CALL create_genpot_section(subsection)
1220 CALL section_add_subsection(section, subsection)
1221 CALL section_release(subsection)
1222
1223 CALL create_tersoff_section(subsection)
1224 CALL section_add_subsection(section, subsection)
1225 CALL section_release(subsection)
1226
1227 CALL create_siepmann_section(subsection)
1228 CALL section_add_subsection(section, subsection)
1229 CALL section_release(subsection)
1230
1231 CALL create_gal_section(subsection)
1232 CALL section_add_subsection(section, subsection)
1233 CALL section_release(subsection)
1234
1235 CALL create_gal21_section(subsection)
1236 CALL section_add_subsection(section, subsection)
1237 CALL section_release(subsection)
1238
1239 CALL create_tabpot_section(subsection)
1240 CALL section_add_subsection(section, subsection)
1241 CALL section_release(subsection)
1242
1243 END SUBROUTINE create_nonbonded_section
1244
1245! **************************************************************************************************
1246!> \brief This section specifies the input parameters for generation of
1247!> neighbor lists
1248!> \param section the section to create
1249!> \author teo [07.2007] - Zurich University
1250! **************************************************************************************************
1251 SUBROUTINE create_neighbor_lists_section(section)
1252 TYPE(section_type), POINTER :: section
1253
1254 TYPE(keyword_type), POINTER :: keyword
1255
1256 NULLIFY (keyword)
1257 cpassert(.NOT. ASSOCIATED(section))
1258 CALL section_create(section, __location__, name="neighbor_lists", &
1259 description="This section specifies the input parameters for the construction of"// &
1260 " neighbor lists.", &
1261 n_keywords=1, n_subsections=0, repeats=.false.)
1262
1263 CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
1264 description="Defines the Verlet Skin for the generation of the neighbor lists", &
1265 usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1266 unit_str="angstrom"), &
1267 unit_str="angstrom")
1268 CALL section_add_keyword(section, keyword)
1269 CALL keyword_release(keyword)
1270
1271 CALL keyword_create(keyword, __location__, name="neighbor_lists_from_scratch", &
1272 description="This keyword enables the building of the neighbouring list from scratch.", &
1273 usage="neighbor_lists_from_scratch logical", &
1274 default_l_val=.false., lone_keyword_l_val=.true.)
1275 CALL section_add_keyword(section, keyword)
1276 CALL keyword_release(keyword)
1277
1278 CALL keyword_create(keyword, __location__, name="GEO_CHECK", &
1279 description="This keyword enables the check that two atoms are never below the minimum"// &
1280 " value used to construct the splines during the construction of the neighbouring list."// &
1281 " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1282 " value of the radius used to generate the splines.", &
1283 usage="GEO_CHECK", &
1284 default_l_val=.true., lone_keyword_l_val=.true.)
1285 CALL section_add_keyword(section, keyword)
1286 CALL keyword_release(keyword)
1287
1288 END SUBROUTINE create_neighbor_lists_section
1289
1290! **************************************************************************************************
1291!> \brief This section specifies the input parameters for a generic potential form
1292!> \param section the section to create
1293!> \author teo
1294! **************************************************************************************************
1295 SUBROUTINE create_genpot_section(section)
1296 TYPE(section_type), POINTER :: section
1297
1298 TYPE(keyword_type), POINTER :: keyword
1299
1300 cpassert(.NOT. ASSOCIATED(section))
1301 CALL section_create(section, __location__, name="GENPOT", &
1302 description="This section specifies the input parameters for a generic potential type. "// &
1303 "A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// &
1304 "or alternatively ^, whereas symbols for brackets must be (). "// &
1305 "The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// &
1306 "abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// &
1307 "Parsing for intrinsic functions is not case sensitive.", &
1308 n_keywords=1, n_subsections=0, repeats=.true.)
1309
1310 NULLIFY (keyword)
1311
1312 CALL keyword_create(keyword, __location__, name="ATOMS", &
1313 description="Defines the atomic kind involved in the generic potential", &
1314 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1315 n_var=2)
1316 CALL section_add_keyword(section, keyword)
1317 CALL keyword_release(keyword)
1318
1319 CALL keyword_create(keyword, __location__, name="FUNCTION", &
1320 description="Specifies the functional form in mathematical notation.", &
1321 usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, &
1322 n_var=1)
1323 CALL section_add_keyword(section, keyword)
1324 CALL keyword_release(keyword)
1325
1326 CALL keyword_create(keyword, __location__, name="VARIABLES", &
1327 description="Defines the variable of the functional form.", &
1328 usage="VARIABLES x", type_of_var=char_t, &
1329 n_var=-1)
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1334 description="Defines the parameters of the functional form", &
1335 usage="PARAMETERS a b D", type_of_var=char_t, &
1336 n_var=-1, repeats=.true.)
1337 CALL section_add_keyword(section, keyword)
1338 CALL keyword_release(keyword)
1339
1340 CALL keyword_create(keyword, __location__, name="VALUES", &
1341 description="Defines the values of parameter of the functional form", &
1342 usage="VALUES ", type_of_var=real_t, &
1343 n_var=-1, repeats=.true., unit_str="internal_cp2k")
1344 CALL section_add_keyword(section, keyword)
1345 CALL keyword_release(keyword)
1346
1347 CALL keyword_create(keyword, __location__, name="UNITS", &
1348 description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1349 "It is assumed that the corresponding parameter value is specified in this unit.", &
1350 usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1351 n_var=-1, repeats=.true.)
1352 CALL section_add_keyword(section, keyword)
1353 CALL keyword_release(keyword)
1354
1355 CALL keyword_create(keyword, __location__, name="RCUT", &
1356 description="Defines the cutoff parameter of the generic potential", &
1357 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1358 unit_str="angstrom"), &
1359 unit_str="angstrom")
1360 CALL section_add_keyword(section, keyword)
1361 CALL keyword_release(keyword)
1362
1363 CALL keyword_create(keyword, __location__, name="RMIN", &
1364 description="Defines the lower bound of the potential. If not set the range is the"// &
1365 " full range generate by the spline", usage="RMIN {real}", &
1366 type_of_var=real_t, unit_str="angstrom")
1367 CALL section_add_keyword(section, keyword)
1368 CALL keyword_release(keyword)
1369
1370 CALL keyword_create(keyword, __location__, name="RMAX", &
1371 description="Defines the upper bound of the potential. If not set the range is the"// &
1372 " full range generate by the spline", usage="RMAX {real}", &
1373 type_of_var=real_t, unit_str="angstrom")
1374 CALL section_add_keyword(section, keyword)
1375 CALL keyword_release(keyword)
1376
1377 END SUBROUTINE create_genpot_section
1378
1379! **************************************************************************************************
1380!> \brief This section specifies the input parameters for EAM potential type
1381!> \param section the section to create
1382!> \author teo
1383! **************************************************************************************************
1384 SUBROUTINE create_eam_section(section)
1385 TYPE(section_type), POINTER :: section
1386
1387 TYPE(keyword_type), POINTER :: keyword
1388
1389 cpassert(.NOT. ASSOCIATED(section))
1390 CALL section_create(section, __location__, name="EAM", &
1391 description="This section specifies the input parameters for EAM potential type.", &
1392 citations=[foiles1986], n_keywords=1, n_subsections=0, repeats=.true.)
1393
1394 NULLIFY (keyword)
1395
1396 CALL keyword_create(keyword, __location__, name="ATOMS", &
1397 description="Defines the atomic kind involved in the nonbond potential", &
1398 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1399 n_var=2)
1400 CALL section_add_keyword(section, keyword)
1401 CALL keyword_release(keyword)
1402
1403 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1404 variants=["PARMFILE"], &
1405 description="Specifies the filename that contains the tabulated EAM potential. "// &
1406 "File structure: the first line of the potential file contains a title. "// &
1407 "The second line contains: atomic number, mass and lattice constant. "// &
1408 "These information are parsed but not used in CP2K. The third line contains: "// &
1409 "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1410 "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1411 "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1412 "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1413 "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1414 "and its derivative [ev*au_c^-1].", &
1415 usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1416 CALL section_add_keyword(section, keyword)
1417 CALL keyword_release(keyword)
1418
1419 END SUBROUTINE create_eam_section
1420
1421! **************************************************************************************************
1422!> \brief This section specifies the input parameters for NEQUIP potential type
1423!> \param section the section to create
1424!> \author teo
1425! **************************************************************************************************
1426 SUBROUTINE create_nequip_section(section)
1427 TYPE(section_type), POINTER :: section
1428
1429 TYPE(keyword_type), POINTER :: keyword
1430
1431 cpassert(.NOT. ASSOCIATED(section))
1432 CALL section_create(section, __location__, name="NEQUIP", &
1433 description="This section specifies the input parameters for NEQUIP potential type "// &
1434 "based on equivariant neural networks with message passing. Starting from the NequIP 0.6.0, "// &
1435 "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1436 "regardless of whether the model has been trained on the stress. "// &
1437 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1438 citations=[batzner2022], n_keywords=1, n_subsections=0, repeats=.false.)
1439
1440 NULLIFY (keyword)
1441
1442 CALL keyword_create(keyword, __location__, name="ATOMS", &
1443 description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1444 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1445 "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1446 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1447 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1448 n_var=-1)
1449 CALL section_add_keyword(section, keyword)
1450 CALL keyword_release(keyword)
1451
1452 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1453 variants=["PARMFILE"], &
1454 description="Specifies the filename that contains the NEQUIP model.", &
1455 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1456 CALL section_add_keyword(section, keyword)
1457 CALL keyword_release(keyword)
1458
1459 CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1460 description="Units of coordinates in the NEQUIP model.pth file. "// &
1461 "The units of positions, energies and forces must be self-consistent: "// &
1462 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1463 usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1464 CALL section_add_keyword(section, keyword)
1465 CALL keyword_release(keyword)
1466
1467 CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1468 description="Units of energy in the NEQUIP model.pth file. "// &
1469 "The units of positions, energies and forces must be self-consistent: "// &
1470 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1471 usage="UNIT_ENERGY hartree", default_c_val="eV")
1472 CALL section_add_keyword(section, keyword)
1473 CALL keyword_release(keyword)
1474
1475 CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1476 description="Units of the forces in the NEQUIP model.pth file. "// &
1477 "The units of positions, energies and forces must be self-consistent: "// &
1478 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1479 usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1480 CALL section_add_keyword(section, keyword)
1481 CALL keyword_release(keyword)
1482
1483 CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1484 description="Units of the cell vectors in the NEQUIP model.pth file. "// &
1485 "The units of positions, energies and forces must be self-consistent: "// &
1486 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1487 usage="UNIT_CELL angstrom", default_c_val="angstrom")
1488 CALL section_add_keyword(section, keyword)
1489 CALL keyword_release(keyword)
1490
1491 END SUBROUTINE create_nequip_section
1492
1493! **************************************************************************************************
1494!> \brief This section specifies the input parameters for ALLEGRO potential type
1495!> \param section the section to create
1496!> \author teo
1497! **************************************************************************************************
1498 SUBROUTINE create_allegro_section(section)
1499 TYPE(section_type), POINTER :: section
1500
1501 TYPE(keyword_type), POINTER :: keyword
1502
1503 cpassert(.NOT. ASSOCIATED(section))
1504 CALL section_create(section, __location__, name="ALLEGRO", &
1505 description="This section specifies the input parameters for ALLEGRO potential type "// &
1506 "based on equivariant neural network potentials. Starting from the NequIP 0.6.0, "// &
1507 "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1508 "regardless of whether the model has been trained on the stress. "// &
1509 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1510 citations=[musaelian2023], n_keywords=1, n_subsections=0, repeats=.false.)
1511
1512 NULLIFY (keyword)
1513
1514 CALL keyword_create(keyword, __location__, name="ATOMS", &
1515 description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
1516 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1517 "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1518 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1519 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1520 n_var=-1)
1521 CALL section_add_keyword(section, keyword)
1522 CALL keyword_release(keyword)
1523
1524 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1525 variants=["PARMFILE"], &
1526 description="Specifies the filename that contains the ALLEGRO model.", &
1527 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1528 CALL section_add_keyword(section, keyword)
1529 CALL keyword_release(keyword)
1530
1531 CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1532 description="Units of coordinates in the ALLEGRO model.pth file. "// &
1533 "The units of positions, energies and forces must be self-consistent: "// &
1534 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1535 usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1536 CALL section_add_keyword(section, keyword)
1537 CALL keyword_release(keyword)
1538
1539 CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1540 description="Units of energy in the ALLEGRO model.pth file. "// &
1541 "The units of positions, energies and forces must be self-consistent: "// &
1542 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1543 usage="UNIT_ENERGY hartree", default_c_val="eV")
1544 CALL section_add_keyword(section, keyword)
1545 CALL keyword_release(keyword)
1546
1547 CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1548 description="Units of the forces in the ALLEGRO model.pth file. "// &
1549 "The units of positions, energies and forces must be self-consistent: "// &
1550 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1551 usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1552 CALL section_add_keyword(section, keyword)
1553 CALL keyword_release(keyword)
1554
1555 CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1556 description="Units of the cell vectors in the ALLEGRO model.pth file. "// &
1557 "The units of positions, energies and forces must be self-consistent: "// &
1558 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1559 usage="UNIT_CELL angstrom", default_c_val="angstrom")
1560 CALL section_add_keyword(section, keyword)
1561 CALL keyword_release(keyword)
1562
1563 END SUBROUTINE create_allegro_section
1564
1565! **************************************************************************************************
1566!> \brief This section specifies the input parameters for ACE potential type
1567!> \param section the section to create
1568!> \author
1569! **************************************************************************************************
1570 SUBROUTINE create_ace_section(section)
1571 TYPE(section_type), POINTER :: section
1572
1573 TYPE(keyword_type), POINTER :: keyword
1574
1575 CALL section_create(section, __location__, name="ACE", &
1576 description="This section specifies the input parameters for Atomic Cluster Expansion type. "// &
1577 "Mainly intended for accurate representation of "// &
1578 "potential energy surfaces. "// &
1579 "Requires linking with ACE library from "// &
1580 "<a href=""https://github.com/ICAMS/lammps-user-pace"" "// &
1581 "target=""_blank"">https://github.com/ICAMS/lammps-user-pace</a> .", &
1582 citations=[drautz2019, lysogorskiy2021, bochkarev2024], &
1583 n_keywords=1, n_subsections=0, repeats=.false.)
1584 NULLIFY (keyword)
1585
1586 CALL keyword_create(keyword, __location__, name="ATOMS", &
1587 description="Defines the atomic species. "// &
1588 "Provide a list of each element, "// &
1589 "making sure that the mapping from the ATOMS list to ACE atom types is correct.", &
1590 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1591 n_var=-1)
1592 CALL section_add_keyword(section, keyword)
1593 CALL keyword_release(keyword)
1594 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1595 variants=["PARMFILE"], &
1596 description="Specifies the filename that contains the ACE potential parameters.", &
1597 usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml")
1598 CALL section_add_keyword(section, keyword)
1599 CALL keyword_release(keyword)
1600 END SUBROUTINE create_ace_section
1601
1602! **************************************************************************************************
1603!> \brief This section specifies the input parameters for DEEPMD potential type
1604!> \param section the section to create
1605!> \author ybzhuang
1606! **************************************************************************************************
1607 SUBROUTINE create_deepmd_section(section)
1608 TYPE(section_type), POINTER :: section
1609
1610 TYPE(keyword_type), POINTER :: keyword
1611
1612 CALL section_create(section, __location__, name="DEEPMD", &
1613 description="This section specifies the input parameters for Deep Potential type. "// &
1614 "Mainly intended for things like neural network to DFT "// &
1615 "to achieve correlated-wavefunction-like accuracy. "// &
1616 "Requires linking with DeePMD-kit library from "// &
1617 "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1618 "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1619 citations=[wang2018, zeng2023], n_keywords=1, n_subsections=0, repeats=.false.)
1620 NULLIFY (keyword)
1621 CALL keyword_create(keyword, __location__, name="ATOMS", &
1622 description="Defines the atomic kinds involved in the Deep Potential. "// &
1623 "Provide a list of each element, "// &
1624 "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1625 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1626 n_var=-1)
1627 CALL section_add_keyword(section, keyword)
1628 CALL keyword_release(keyword)
1629 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1630 variants=["PARMFILE"], &
1631 description="Specifies the filename that contains the DeePMD-kit potential.", &
1632 usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1633 CALL section_add_keyword(section, keyword)
1634 CALL keyword_release(keyword)
1635 CALL keyword_create(keyword, __location__, name="ATOMS_DEEPMD_TYPE", &
1636 description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1637 "Provide a list of index, making sure that the mapping "// &
1638 "from the ATOMS list to DeePMD atom types is correct. ", &
1639 usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1640 "{TYPE INTEGER N}", type_of_var=integer_t, &
1641 n_var=-1)
1642 CALL section_add_keyword(section, keyword)
1643 CALL keyword_release(keyword)
1644 END SUBROUTINE create_deepmd_section
1645
1646! **************************************************************************************************
1647!> \brief This section specifies the input parameters for Lennard-Jones potential type
1648!> \param section the section to create
1649!> \author teo
1650! **************************************************************************************************
1651 SUBROUTINE create_lj_section(section)
1652 TYPE(section_type), POINTER :: section
1653
1654 TYPE(keyword_type), POINTER :: keyword
1655
1656 cpassert(.NOT. ASSOCIATED(section))
1657 CALL section_create(section, __location__, name="lennard-jones", &
1658 description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1659 "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1660 n_keywords=1, n_subsections=0, repeats=.true.)
1661
1662 NULLIFY (keyword)
1663
1664 CALL keyword_create(keyword, __location__, name="ATOMS", &
1665 description="Defines the atomic kind involved in the nonbond potential", &
1666 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1667 n_var=2)
1668 CALL section_add_keyword(section, keyword)
1669 CALL keyword_release(keyword)
1670
1671 CALL keyword_create(keyword, __location__, name="EPSILON", &
1672 description="Defines the EPSILON parameter of the LJ potential", &
1673 usage="EPSILON {real}", type_of_var=real_t, &
1674 n_var=1, unit_str="K_e")
1675 CALL section_add_keyword(section, keyword)
1676 CALL keyword_release(keyword)
1677
1678 CALL keyword_create(keyword, __location__, name="SIGMA", &
1679 description="Defines the SIGMA parameter of the LJ potential", &
1680 usage="SIGMA {real}", type_of_var=real_t, &
1681 n_var=1, unit_str="angstrom")
1682 CALL section_add_keyword(section, keyword)
1683 CALL keyword_release(keyword)
1684
1685 CALL keyword_create(keyword, __location__, name="RCUT", &
1686 description="Defines the cutoff parameter of the LJ potential", &
1687 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1688 unit_str="angstrom"), &
1689 unit_str="angstrom")
1690 CALL section_add_keyword(section, keyword)
1691 CALL keyword_release(keyword)
1692
1693 CALL keyword_create(keyword, __location__, name="RMIN", &
1694 description="Defines the lower bound of the potential. If not set the range is the"// &
1695 " full range generate by the spline", usage="RMIN {real}", &
1696 type_of_var=real_t, unit_str="angstrom")
1697 CALL section_add_keyword(section, keyword)
1698 CALL keyword_release(keyword)
1699
1700 CALL keyword_create(keyword, __location__, name="RMAX", &
1701 description="Defines the upper bound of the potential. If not set the range is the"// &
1702 " full range generate by the spline", usage="RMAX {real}", &
1703 type_of_var=real_t, unit_str="angstrom")
1704 CALL section_add_keyword(section, keyword)
1705 CALL keyword_release(keyword)
1706
1707 END SUBROUTINE create_lj_section
1708
1709! **************************************************************************************************
1710!> \brief This section specifies the input parameters for Williams potential type
1711!> \param section the section to create
1712!> \author teo
1713! **************************************************************************************************
1714 SUBROUTINE create_williams_section(section)
1715 TYPE(section_type), POINTER :: section
1716
1717 TYPE(keyword_type), POINTER :: keyword
1718
1719 cpassert(.NOT. ASSOCIATED(section))
1720 CALL section_create(section, __location__, name="williams", &
1721 description="This section specifies the input parameters for WILLIAMS potential type. "// &
1722 "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1723 n_keywords=1, n_subsections=0, repeats=.true.)
1724
1725 NULLIFY (keyword)
1726
1727 CALL keyword_create(keyword, __location__, name="ATOMS", &
1728 description="Defines the atomic kind involved in the nonbond potential", &
1729 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1730 n_var=2)
1731 CALL section_add_keyword(section, keyword)
1732 CALL keyword_release(keyword)
1733
1734 CALL keyword_create(keyword, __location__, name="A", &
1735 description="Defines the A parameter of the Williams potential", &
1736 usage="A {real}", type_of_var=real_t, &
1737 n_var=1, unit_str="K_e")
1738 CALL section_add_keyword(section, keyword)
1739 CALL keyword_release(keyword)
1740
1741 CALL keyword_create(keyword, __location__, name="B", &
1742 description="Defines the B parameter of the Williams potential", &
1743 usage="B {real}", type_of_var=real_t, &
1744 n_var=1, unit_str="angstrom^-1")
1745 CALL section_add_keyword(section, keyword)
1746 CALL keyword_release(keyword)
1747
1748 CALL keyword_create(keyword, __location__, name="C", &
1749 description="Defines the C parameter of the Williams potential", &
1750 usage="C {real}", type_of_var=real_t, &
1751 n_var=1, unit_str="K_e*angstrom^6")
1752 CALL section_add_keyword(section, keyword)
1753 CALL keyword_release(keyword)
1754
1755 CALL keyword_create(keyword, __location__, name="RCUT", &
1756 description="Defines the cutoff parameter of the Williams potential", &
1757 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1758 unit_str="angstrom"), &
1759 unit_str="angstrom")
1760 CALL section_add_keyword(section, keyword)
1761 CALL keyword_release(keyword)
1762
1763 CALL keyword_create(keyword, __location__, name="RMIN", &
1764 description="Defines the lower bound of the potential. If not set the range is the"// &
1765 " full range generate by the spline", usage="RMIN {real}", &
1766 type_of_var=real_t, unit_str="angstrom")
1767 CALL section_add_keyword(section, keyword)
1768 CALL keyword_release(keyword)
1769
1770 CALL keyword_create(keyword, __location__, name="RMAX", &
1771 description="Defines the upper bound of the potential. If not set the range is the"// &
1772 " full range generate by the spline", usage="RMAX {real}", &
1773 type_of_var=real_t, unit_str="angstrom")
1774 CALL section_add_keyword(section, keyword)
1775 CALL keyword_release(keyword)
1776
1777 END SUBROUTINE create_williams_section
1778
1779! **************************************************************************************************
1780!> \brief This section specifies the input parameters for Goodwin potential type
1781!> \param section the section to create
1782!> \author teo
1783! **************************************************************************************************
1784 SUBROUTINE create_goodwin_section(section)
1785 TYPE(section_type), POINTER :: section
1786
1787 TYPE(keyword_type), POINTER :: keyword
1788
1789 cpassert(.NOT. ASSOCIATED(section))
1790 CALL section_create(section, __location__, name="goodwin", &
1791 description="This section specifies the input parameters for GOODWIN potential type. "// &
1792 "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1793 n_keywords=1, n_subsections=0, repeats=.true.)
1794
1795 NULLIFY (keyword)
1796 CALL keyword_create(keyword, __location__, name="ATOMS", &
1797 description="Defines the atomic kind involved in the nonbond potential", &
1798 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1799 n_var=2)
1800 CALL section_add_keyword(section, keyword)
1801 CALL keyword_release(keyword)
1802
1803 CALL keyword_create(keyword, __location__, name="VR0", &
1804 description="Defines the VR0 parameter of the Goodwin potential", &
1805 usage="VR0 {real}", type_of_var=real_t, &
1806 n_var=1, unit_str="K_e")
1807 CALL section_add_keyword(section, keyword)
1808 CALL keyword_release(keyword)
1809
1810 CALL keyword_create(keyword, __location__, name="D", &
1811 description="Defines the D parameter of the Goodwin potential", &
1812 usage="D {real}", type_of_var=real_t, &
1813 n_var=1, unit_str="angstrom")
1814 CALL section_add_keyword(section, keyword)
1815 CALL keyword_release(keyword)
1816
1817 CALL keyword_create(keyword, __location__, name="DC", &
1818 description="Defines the DC parameter of the Goodwin potential", &
1819 usage="DC {real}", type_of_var=real_t, &
1820 n_var=1, unit_str="angstrom")
1821 CALL section_add_keyword(section, keyword)
1822 CALL keyword_release(keyword)
1823
1824 CALL keyword_create(keyword, __location__, name="M", &
1825 description="Defines the M parameter of the Goodwin potential", &
1826 usage="M {real}", type_of_var=integer_t, &
1827 n_var=1)
1828 CALL section_add_keyword(section, keyword)
1829 CALL keyword_release(keyword)
1830
1831 CALL keyword_create(keyword, __location__, name="MC", &
1832 description="Defines the MC parameter of the Goodwin potential", &
1833 usage="MC {real}", type_of_var=integer_t, &
1834 n_var=1)
1835 CALL section_add_keyword(section, keyword)
1836 CALL keyword_release(keyword)
1837
1838 CALL keyword_create(keyword, __location__, name="RCUT", &
1839 description="Defines the cutoff parameter of the Goodwin potential", &
1840 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1841 unit_str="angstrom"), &
1842 unit_str="angstrom")
1843 CALL section_add_keyword(section, keyword)
1844 CALL keyword_release(keyword)
1845
1846 CALL keyword_create(keyword, __location__, name="RMIN", &
1847 description="Defines the lower bound of the potential. If not set the range is the"// &
1848 " full range generate by the spline", usage="RMIN {real}", &
1849 type_of_var=real_t, unit_str="angstrom")
1850 CALL section_add_keyword(section, keyword)
1851 CALL keyword_release(keyword)
1852
1853 CALL keyword_create(keyword, __location__, name="RMAX", &
1854 description="Defines the upper bound of the potential. If not set the range is the"// &
1855 " full range generate by the spline", usage="RMAX {real}", &
1856 type_of_var=real_t, unit_str="angstrom")
1857 CALL section_add_keyword(section, keyword)
1858 CALL keyword_release(keyword)
1859
1860 END SUBROUTINE create_goodwin_section
1861
1862! **************************************************************************************************
1863!> \brief This section specifies the input parameters for IPBV potential type
1864!> \param section the section to create
1865!> \author teo
1866! **************************************************************************************************
1867 SUBROUTINE create_ipbv_section(section)
1868 TYPE(section_type), POINTER :: section
1869
1870 TYPE(keyword_type), POINTER :: keyword
1871
1872 cpassert(.NOT. ASSOCIATED(section))
1873 CALL section_create(section, __location__, name="ipbv", &
1874 description="This section specifies the input parameters for IPBV potential type. "// &
1875 "Functional form: Implicit table function.", &
1876 n_keywords=1, n_subsections=0, repeats=.true.)
1877
1878 NULLIFY (keyword)
1879
1880 CALL keyword_create(keyword, __location__, name="ATOMS", &
1881 description="Defines the atomic kind involved in the IPBV nonbond potential", &
1882 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1883 n_var=2)
1884 CALL section_add_keyword(section, keyword)
1885 CALL keyword_release(keyword)
1886
1887 CALL keyword_create(keyword, __location__, name="RCUT", &
1888 description="Defines the cutoff parameter of the IPBV potential", &
1889 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1890 unit_str="angstrom"), &
1891 unit_str="angstrom")
1892 CALL section_add_keyword(section, keyword)
1893 CALL keyword_release(keyword)
1894
1895 CALL keyword_create(keyword, __location__, name="RMIN", &
1896 description="Defines the lower bound of the potential. If not set the range is the"// &
1897 " full range generate by the spline", usage="RMIN {real}", &
1898 type_of_var=real_t, unit_str="angstrom")
1899 CALL section_add_keyword(section, keyword)
1900 CALL keyword_release(keyword)
1901
1902 CALL keyword_create(keyword, __location__, name="RMAX", &
1903 description="Defines the upper bound of the potential. If not set the range is the"// &
1904 " full range generate by the spline", usage="RMAX {real}", &
1905 type_of_var=real_t, unit_str="angstrom")
1906 CALL section_add_keyword(section, keyword)
1907 CALL keyword_release(keyword)
1908
1909 END SUBROUTINE create_ipbv_section
1910
1911! **************************************************************************************************
1912!> \brief This section specifies the input parameters for BMHFT potential type
1913!> \param section the section to create
1914!> \author teo
1915! **************************************************************************************************
1916 SUBROUTINE create_bmhft_section(section)
1917 TYPE(section_type), POINTER :: section
1918
1919 TYPE(keyword_type), POINTER :: keyword
1920
1921 cpassert(.NOT. ASSOCIATED(section))
1922 CALL section_create(section, __location__, name="BMHFT", &
1923 description="This section specifies the input parameters for BMHFT potential type. "// &
1924 "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1925 "Values available inside cp2k only for the Na/Cl pair.", &
1926 citations=[tosi1964a, tosi1964b], n_keywords=1, n_subsections=0, repeats=.true.)
1927
1928 NULLIFY (keyword)
1929
1930 CALL keyword_create(keyword, __location__, name="ATOMS", &
1931 description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1932 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1933 n_var=2)
1934 CALL section_add_keyword(section, keyword)
1935 CALL keyword_release(keyword)
1936
1937 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
1938 description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1939 " at the moment only Na and Cl.", &
1940 usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1941 n_var=2)
1942 CALL section_add_keyword(section, keyword)
1943 CALL keyword_release(keyword)
1944
1945 CALL keyword_create(keyword, __location__, name="RCUT", &
1946 description="Defines the cutoff parameter of the BMHFT potential", &
1947 usage="RCUT {real}", default_r_val=7.8_dp, &
1948 unit_str="angstrom")
1949 CALL section_add_keyword(section, keyword)
1950 CALL keyword_release(keyword)
1951
1952 CALL keyword_create(keyword, __location__, name="A", &
1953 description="Defines the A parameter of the Fumi-Tosi Potential", &
1954 usage="A {real}", type_of_var=real_t, &
1955 n_var=1, unit_str="hartree")
1956 CALL section_add_keyword(section, keyword)
1957 CALL keyword_release(keyword)
1958
1959 CALL keyword_create(keyword, __location__, name="B", &
1960 description="Defines the B parameter of the Fumi-Tosi Potential", &
1961 usage="B {real}", type_of_var=real_t, &
1962 n_var=1, unit_str="angstrom^-1")
1963 CALL section_add_keyword(section, keyword)
1964 CALL keyword_release(keyword)
1965
1966 CALL keyword_create(keyword, __location__, name="C", &
1967 description="Defines the C parameter of the Fumi-Tosi Potential", &
1968 usage="C {real}", type_of_var=real_t, &
1969 n_var=1, unit_str="hartree*angstrom^6")
1970 CALL section_add_keyword(section, keyword)
1971 CALL keyword_release(keyword)
1972
1973 CALL keyword_create(keyword, __location__, name="D", &
1974 description="Defines the D parameter of the Fumi-Tosi Potential", &
1975 usage="D {real}", type_of_var=real_t, &
1976 n_var=1, unit_str="hartree*angstrom^8")
1977 CALL section_add_keyword(section, keyword)
1978 CALL keyword_release(keyword)
1979
1980 CALL keyword_create(keyword, __location__, name="RMIN", &
1981 description="Defines the lower bound of the potential. If not set the range is the"// &
1982 " full range generate by the spline", usage="RMIN {real}", &
1983 type_of_var=real_t, unit_str="angstrom")
1984 CALL section_add_keyword(section, keyword)
1985 CALL keyword_release(keyword)
1986
1987 CALL keyword_create(keyword, __location__, name="RMAX", &
1988 description="Defines the upper bound of the potential. If not set the range is the"// &
1989 " full range generate by the spline", usage="RMAX {real}", &
1990 type_of_var=real_t, unit_str="angstrom")
1991 CALL section_add_keyword(section, keyword)
1992 CALL keyword_release(keyword)
1993
1994 END SUBROUTINE create_bmhft_section
1995
1996! **************************************************************************************************
1997!> \brief This section specifies the input parameters for BMHFTD potential type
1998!> \param section the section to create
1999!> \par History
2000!> - Unused input keyword ORDER removed (18.10.2021, MK)
2001!> \author Mathieu Salanne 05.2010
2002! **************************************************************************************************
2003 SUBROUTINE create_bmhftd_section(section)
2004 TYPE(section_type), POINTER :: section
2005
2006 TYPE(keyword_type), POINTER :: keyword
2007
2008 cpassert(.NOT. ASSOCIATED(section))
2009 CALL section_create(section, __location__, name="BMHFTD", &
2010 description="This section specifies the input parameters for the BMHFTD potential type. "// &
2011 "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
2012 "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
2013 "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
2014 citations=[tosi1964a, tosi1964b], n_keywords=1, n_subsections=0, repeats=.true.)
2015
2016 NULLIFY (keyword)
2017
2018 CALL keyword_create(keyword, __location__, name="ATOMS", &
2019 description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
2020 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2021 n_var=2)
2022 CALL section_add_keyword(section, keyword)
2023 CALL keyword_release(keyword)
2024
2025 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
2026 description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
2027 " at the moment no species included.", &
2028 usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2029 n_var=2)
2030 CALL section_add_keyword(section, keyword)
2031 CALL keyword_release(keyword)
2032
2033 CALL keyword_create(keyword, __location__, name="RCUT", &
2034 description="Defines the cutoff parameter of the BMHFTD potential", &
2035 usage="RCUT {real}", default_r_val=7.8_dp, &
2036 unit_str="angstrom")
2037 CALL section_add_keyword(section, keyword)
2038 CALL keyword_release(keyword)
2039
2040 CALL keyword_create(keyword, __location__, name="A", &
2041 description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
2042 usage="A {real}", type_of_var=real_t, &
2043 n_var=1, unit_str="hartree")
2044 CALL section_add_keyword(section, keyword)
2045 CALL keyword_release(keyword)
2046
2047 CALL keyword_create(keyword, __location__, name="B", &
2048 description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
2049 usage="B {real}", type_of_var=real_t, &
2050 n_var=1, unit_str="angstrom^-1")
2051 CALL section_add_keyword(section, keyword)
2052 CALL keyword_release(keyword)
2053
2054 CALL keyword_create(keyword, __location__, name="C", &
2055 description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
2056 usage="C {real}", type_of_var=real_t, &
2057 n_var=1, unit_str="hartree*angstrom^6")
2058 CALL section_add_keyword(section, keyword)
2059 CALL keyword_release(keyword)
2060
2061 CALL keyword_create(keyword, __location__, name="D", &
2062 description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
2063 usage="D {real}", type_of_var=real_t, &
2064 n_var=1, unit_str="hartree*angstrom^8")
2065 CALL section_add_keyword(section, keyword)
2066 CALL keyword_release(keyword)
2067
2068 CALL keyword_create(keyword, __location__, name="BD", &
2069 description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2070 "One or two parameter values are expected. If only one value is provided, then this "// &
2071 "value will be used both for the 6th and the 8th order term.", &
2072 usage="BD {real} {real}", type_of_var=real_t, &
2073 n_var=-1, unit_str="angstrom^-1")
2074 CALL section_add_keyword(section, keyword)
2075 CALL keyword_release(keyword)
2076
2077 CALL keyword_create(keyword, __location__, name="RMIN", &
2078 description="Defines the lower bound of the potential. If not set the range is the"// &
2079 " full range generate by the spline", usage="RMIN {real}", &
2080 type_of_var=real_t, unit_str="angstrom")
2081 CALL section_add_keyword(section, keyword)
2082 CALL keyword_release(keyword)
2083
2084 CALL keyword_create(keyword, __location__, name="RMAX", &
2085 description="Defines the upper bound of the potential. If not set the range is the"// &
2086 " full range generate by the spline", usage="RMAX {real}", &
2087 type_of_var=real_t, unit_str="angstrom")
2088 CALL section_add_keyword(section, keyword)
2089 CALL keyword_release(keyword)
2090
2091 END SUBROUTINE create_bmhftd_section
2092
2093! **************************************************************************************************
2094!> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2095!> \param section the section to create
2096!> \author MI
2097! **************************************************************************************************
2098 SUBROUTINE create_buck4r_section(section)
2099 TYPE(section_type), POINTER :: section
2100
2101 TYPE(keyword_type), POINTER :: keyword
2102
2103 cpassert(.NOT. ASSOCIATED(section))
2104 CALL section_create(section, __location__, name="BUCK4RANGES", &
2105 description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2106 " potential type."//newline// &
2107 "| Range | Functional Form |"//newline// &
2108 "| ----- | --------------- |"//newline// &
2109 "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2110 "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2111 "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2112 "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2113 n_keywords=1, n_subsections=0, repeats=.true.)
2114
2115 NULLIFY (keyword)
2116
2117 CALL keyword_create(keyword, __location__, name="ATOMS", &
2118 description="Defines the atomic kind involved in the nonbond potential", &
2119 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2120 n_var=2)
2121 CALL section_add_keyword(section, keyword)
2122 CALL keyword_release(keyword)
2123
2124 CALL keyword_create(keyword, __location__, name="A", &
2125 description="Defines the A parameter of the Buckingham potential", &
2126 usage="A {real}", type_of_var=real_t, &
2127 n_var=1, unit_str="K_e")
2128 CALL section_add_keyword(section, keyword)
2129 CALL keyword_release(keyword)
2130
2131 CALL keyword_create(keyword, __location__, name="B", &
2132 description="Defines the B parameter of the Buckingham potential", &
2133 usage="B {real}", type_of_var=real_t, &
2134 n_var=1, unit_str="angstrom^-1")
2135 CALL section_add_keyword(section, keyword)
2136 CALL keyword_release(keyword)
2137
2138 CALL keyword_create(keyword, __location__, name="C", &
2139 description="Defines the C parameter of the Buckingham potential", &
2140 usage="C {real}", type_of_var=real_t, &
2141 n_var=1, unit_str="K_e*angstrom^6")
2142 CALL section_add_keyword(section, keyword)
2143 CALL keyword_release(keyword)
2144
2145 CALL keyword_create(keyword, __location__, name="R1", &
2146 description="Defines the upper bound of the first range ", &
2147 usage="R1 {real}", type_of_var=real_t, &
2148 n_var=1, unit_str="angstrom")
2149 CALL section_add_keyword(section, keyword)
2150 CALL keyword_release(keyword)
2151
2152 CALL keyword_create(keyword, __location__, name="R2", &
2153 description="Defines the upper bound of the second range ", &
2154 usage="R2 {real}", type_of_var=real_t, &
2155 n_var=1, unit_str="angstrom")
2156 CALL section_add_keyword(section, keyword)
2157 CALL keyword_release(keyword)
2158
2159 CALL keyword_create(keyword, __location__, name="R3", &
2160 description="Defines the upper bound of the third range ", &
2161 usage="R3 {real}", type_of_var=real_t, &
2162 n_var=1, unit_str="angstrom")
2163 CALL section_add_keyword(section, keyword)
2164 CALL keyword_release(keyword)
2165
2166 CALL keyword_create(keyword, __location__, name="POLY1", &
2167 description="Coefficients of the polynomial used in the second range "// &
2168 "This keyword can be repeated several times.", &
2169 usage="POLY1 C1 C2 C3 ..", &
2170 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2171 CALL section_add_keyword(section, keyword)
2172 CALL keyword_release(keyword)
2173
2174 CALL keyword_create(keyword, __location__, name="POLY2", &
2175 description="Coefficients of the polynomial used in the third range "// &
2176 "This keyword can be repeated several times.", &
2177 usage="POLY2 C1 C2 C3 ..", &
2178 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2179 CALL section_add_keyword(section, keyword)
2180 CALL keyword_release(keyword)
2181
2182 CALL keyword_create(keyword, __location__, name="RCUT", &
2183 description="Defines the cutoff parameter of the Buckingham potential", &
2184 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2185 unit_str="angstrom"), &
2186 unit_str="angstrom")
2187 CALL section_add_keyword(section, keyword)
2188 CALL keyword_release(keyword)
2189
2190 CALL keyword_create(keyword, __location__, name="RMIN", &
2191 description="Defines the lower bound of the potential. If not set the range is the"// &
2192 " full range generate by the spline", usage="RMIN {real}", &
2193 type_of_var=real_t, unit_str="angstrom")
2194 CALL section_add_keyword(section, keyword)
2195 CALL keyword_release(keyword)
2196
2197 CALL keyword_create(keyword, __location__, name="RMAX", &
2198 description="Defines the upper bound of the potential. If not set the range is the"// &
2199 " full range generate by the spline", usage="RMAX {real}", &
2200 type_of_var=real_t, unit_str="angstrom")
2201 CALL section_add_keyword(section, keyword)
2202 CALL keyword_release(keyword)
2203
2204 END SUBROUTINE create_buck4r_section
2205
2206! **************************************************************************************************
2207!> \brief This section specifies the input parameters for Buckingham + Morse potential type
2208!> \param section the section to create
2209!> \author MI
2210! **************************************************************************************************
2211 SUBROUTINE create_buckmorse_section(section)
2212 TYPE(section_type), POINTER :: section
2213
2214 TYPE(keyword_type), POINTER :: keyword
2215
2216 cpassert(.NOT. ASSOCIATED(section))
2217 CALL section_create( &
2218 section, __location__, name="BUCKMORSE", &
2219 description="This section specifies the input parameters for"// &
2220 " Buckingham plus Morse potential type"// &
2221 " 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)]}.", &
2222 citations=[yamada2000], n_keywords=1, n_subsections=0, repeats=.true.)
2223
2224 NULLIFY (keyword)
2225
2226 CALL keyword_create(keyword, __location__, name="ATOMS", &
2227 description="Defines the atomic kind involved in the nonbond potential", &
2228 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2229 n_var=2)
2230 CALL section_add_keyword(section, keyword)
2231 CALL keyword_release(keyword)
2232
2233 CALL keyword_create(keyword, __location__, name="F0", &
2234 description="Defines the f0 parameter of Buckingham+Morse potential", &
2235 usage="F0 {real}", type_of_var=real_t, &
2236 n_var=1, unit_str="K_e*angstrom^-1")
2237 CALL section_add_keyword(section, keyword)
2238 CALL keyword_release(keyword)
2239
2240 CALL keyword_create(keyword, __location__, name="A1", &
2241 description="Defines the A1 parameter of Buckingham+Morse potential", &
2242 usage="A1 {real}", type_of_var=real_t, &
2243 n_var=1, unit_str="angstrom")
2244 CALL section_add_keyword(section, keyword)
2245 CALL keyword_release(keyword)
2246
2247 CALL keyword_create(keyword, __location__, name="A2", &
2248 description="Defines the A2 parameter of Buckingham+Morse potential", &
2249 usage="A2 {real}", type_of_var=real_t, &
2250 n_var=1, unit_str="angstrom")
2251 CALL section_add_keyword(section, keyword)
2252 CALL keyword_release(keyword)
2253
2254 CALL keyword_create(keyword, __location__, name="B1", &
2255 description="Defines the B1 parameter of Buckingham+Morse potential", &
2256 usage="B1 {real}", type_of_var=real_t, &
2257 n_var=1, unit_str="angstrom")
2258 CALL section_add_keyword(section, keyword)
2259 CALL keyword_release(keyword)
2260
2261 CALL keyword_create(keyword, __location__, name="B2", &
2262 description="Defines the B2 parameter of Buckingham+Morse potential", &
2263 usage="B2 {real}", type_of_var=real_t, &
2264 n_var=1, unit_str="angstrom")
2265 CALL section_add_keyword(section, keyword)
2266 CALL keyword_release(keyword)
2267
2268 CALL keyword_create(keyword, __location__, name="C", &
2269 description="Defines the C parameter of Buckingham+Morse potential", &
2270 usage="C {real}", type_of_var=real_t, &
2271 n_var=1, unit_str="K_e*angstrom^6")
2272 CALL section_add_keyword(section, keyword)
2273 CALL keyword_release(keyword)
2274
2275 CALL keyword_create(keyword, __location__, name="D", &
2276 description="Defines the amplitude for the Morse part ", &
2277 usage="D {real}", type_of_var=real_t, &
2278 n_var=1, unit_str="K_e")
2279 CALL section_add_keyword(section, keyword)
2280 CALL keyword_release(keyword)
2281
2282 CALL keyword_create(keyword, __location__, name="R0", &
2283 description="Defines the equilibrium distance for the Morse part ", &
2284 usage="R0 {real}", type_of_var=real_t, &
2285 n_var=1, unit_str="angstrom")
2286 CALL section_add_keyword(section, keyword)
2287 CALL keyword_release(keyword)
2288
2289 CALL keyword_create(keyword, __location__, name="Beta", &
2290 description="Defines the width for the Morse part ", &
2291 usage="Beta {real}", type_of_var=real_t, &
2292 n_var=1, unit_str="angstrom^-1")
2293 CALL section_add_keyword(section, keyword)
2294 CALL keyword_release(keyword)
2295
2296 CALL keyword_create(keyword, __location__, name="RCUT", &
2297 description="Defines the cutoff parameter of the Buckingham potential", &
2298 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2299 unit_str="angstrom"), &
2300 unit_str="angstrom")
2301 CALL section_add_keyword(section, keyword)
2302 CALL keyword_release(keyword)
2303
2304 CALL keyword_create(keyword, __location__, name="RMIN", &
2305 description="Defines the lower bound of the potential. If not set the range is the"// &
2306 " full range generate by the spline", usage="RMIN {real}", &
2307 type_of_var=real_t, unit_str="angstrom")
2308 CALL section_add_keyword(section, keyword)
2309 CALL keyword_release(keyword)
2310
2311 CALL keyword_create(keyword, __location__, name="RMAX", &
2312 description="Defines the upper bound of the potential. If not set the range is the"// &
2313 " full range generate by the spline", usage="RMAX {real}", &
2314 type_of_var=real_t, unit_str="angstrom")
2315 CALL section_add_keyword(section, keyword)
2316 CALL keyword_release(keyword)
2317
2318 END SUBROUTINE create_buckmorse_section
2319
2320! **************************************************************************************************
2321!> \brief This section specifies the input parameters for Tersoff potential type
2322!> (Tersoff, J. PRB 39(8), 5566, 1989)
2323!> \param section ...
2324! **************************************************************************************************
2325 SUBROUTINE create_tersoff_section(section)
2326 TYPE(section_type), POINTER :: section
2327
2328 TYPE(keyword_type), POINTER :: keyword
2329
2330 cpassert(.NOT. ASSOCIATED(section))
2331 CALL section_create(section, __location__, name="TERSOFF", &
2332 description="This section specifies the input parameters for Tersoff potential type.", &
2333 citations=[tersoff1988], n_keywords=1, n_subsections=0, repeats=.true.)
2334
2335 NULLIFY (keyword)
2336
2337 CALL keyword_create(keyword, __location__, name="ATOMS", &
2338 description="Defines the atomic kind involved in the nonbond potential", &
2339 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2340 n_var=2)
2341 CALL section_add_keyword(section, keyword)
2342 CALL keyword_release(keyword)
2343
2344 CALL keyword_create(keyword, __location__, name="A", &
2345 description="Defines the A parameter of Tersoff potential", &
2346 usage="A {real}", type_of_var=real_t, &
2347 default_r_val=cp_unit_to_cp2k(value=1.8308e3_dp, &
2348 unit_str="eV"), &
2349 n_var=1, unit_str="eV")
2350 CALL section_add_keyword(section, keyword)
2351 CALL keyword_release(keyword)
2352
2353 CALL keyword_create(keyword, __location__, name="B", &
2354 description="Defines the B parameter of Tersoff potential", &
2355 usage="B {real}", type_of_var=real_t, &
2356 default_r_val=cp_unit_to_cp2k(value=4.7118e2_dp, &
2357 unit_str="eV"), &
2358 n_var=1, unit_str="eV")
2359 CALL section_add_keyword(section, keyword)
2360 CALL keyword_release(keyword)
2361
2362 CALL keyword_create(keyword, __location__, name="lambda1", &
2363 description="Defines the lambda1 parameter of Tersoff potential", &
2364 usage="lambda1 {real}", type_of_var=real_t, &
2365 default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2366 unit_str="angstrom^-1"), &
2367 n_var=1, unit_str="angstrom^-1")
2368 CALL section_add_keyword(section, keyword)
2369 CALL keyword_release(keyword)
2370
2371 CALL keyword_create(keyword, __location__, name="lambda2", &
2372 description="Defines the lambda2 parameter of Tersoff potential", &
2373 usage="lambda2 {real}", type_of_var=real_t, &
2374 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2375 unit_str="angstrom^-1"), &
2376 n_var=1, unit_str="angstrom^-1")
2377 CALL section_add_keyword(section, keyword)
2378 CALL keyword_release(keyword)
2379
2380 CALL keyword_create(keyword, __location__, name="alpha", &
2381 description="Defines the alpha parameter of Tersoff potential", &
2382 usage="alpha {real}", type_of_var=real_t, &
2383 default_r_val=0.0_dp, &
2384 n_var=1)
2385 CALL section_add_keyword(section, keyword)
2386 CALL keyword_release(keyword)
2387
2388 CALL keyword_create(keyword, __location__, name="beta", &
2389 description="Defines the beta parameter of Tersoff potential", &
2390 usage="beta {real}", type_of_var=real_t, &
2391 default_r_val=1.0999e-6_dp, &
2392 n_var=1, unit_str="")
2393 CALL section_add_keyword(section, keyword)
2394 CALL keyword_release(keyword)
2395
2396 CALL keyword_create(keyword, __location__, name="n", &
2397 description="Defines the n parameter of Tersoff potential", &
2398 usage="n {real}", type_of_var=real_t, &
2399 default_r_val=7.8734e-1_dp, &
2400 n_var=1, unit_str="")
2401 CALL section_add_keyword(section, keyword)
2402 CALL keyword_release(keyword)
2403
2404 CALL keyword_create(keyword, __location__, name="c", &
2405 description="Defines the c parameter of Tersoff potential", &
2406 usage="c {real}", type_of_var=real_t, &
2407 default_r_val=1.0039e5_dp, &
2408 n_var=1, unit_str="")
2409 CALL section_add_keyword(section, keyword)
2410 CALL keyword_release(keyword)
2411
2412 CALL keyword_create(keyword, __location__, name="d", &
2413 description="Defines the d parameter of Tersoff potential", &
2414 usage="d {real}", type_of_var=real_t, &
2415 default_r_val=1.6218e1_dp, &
2416 n_var=1, unit_str="")
2417 CALL section_add_keyword(section, keyword)
2418 CALL keyword_release(keyword)
2419
2420 CALL keyword_create(keyword, __location__, name="h", &
2421 description="Defines the h parameter of Tersoff potential", &
2422 usage="h {real}", type_of_var=real_t, &
2423 default_r_val=-5.9826e-1_dp, &
2424 n_var=1, unit_str="")
2425 CALL section_add_keyword(section, keyword)
2426 CALL keyword_release(keyword)
2427
2428 CALL keyword_create(keyword, __location__, name="lambda3", &
2429 description="Defines the lambda3 parameter of Tersoff potential", &
2430 usage="lambda3 {real}", type_of_var=real_t, &
2431 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2432 unit_str="angstrom^-1"), &
2433 n_var=1, unit_str="angstrom^-1")
2434 CALL section_add_keyword(section, keyword)
2435 CALL keyword_release(keyword)
2436
2437 CALL keyword_create(keyword, __location__, name="bigR", &
2438 description="Defines the bigR parameter of Tersoff potential", &
2439 usage="bigR {real}", type_of_var=real_t, &
2440 default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2441 unit_str="angstrom"), &
2442 n_var=1, unit_str="angstrom")
2443 CALL section_add_keyword(section, keyword)
2444 CALL keyword_release(keyword)
2445
2446 CALL keyword_create(keyword, __location__, name="bigD", &
2447 description="Defines the D parameter of Tersoff potential", &
2448 usage="bigD {real}", type_of_var=real_t, &
2449 default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2450 unit_str="angstrom"), &
2451 n_var=1, unit_str="angstrom")
2452 CALL section_add_keyword(section, keyword)
2453 CALL keyword_release(keyword)
2454
2455 CALL keyword_create(keyword, __location__, name="RCUT", &
2456 description="Defines the cutoff parameter of the tersoff potential."// &
2457 " This parameter is in principle already defined by the values of"// &
2458 " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2459 " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2460 " the same consistent definition of RCUT for all potentials.", &
2461 usage="RCUT {real}", type_of_var=real_t, &
2462 n_var=1, unit_str="angstrom")
2463 CALL section_add_keyword(section, keyword)
2464 CALL keyword_release(keyword)
2465
2466 END SUBROUTINE create_tersoff_section
2467
2468! **************************************************************************************************
2469!> \brief This section specifies the input parameters for Siepmann-Sprik
2470!> potential type
2471!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2472!> \param section ...
2473! **************************************************************************************************
2474 SUBROUTINE create_siepmann_section(section)
2475 TYPE(section_type), POINTER :: section
2476
2477 TYPE(keyword_type), POINTER :: keyword
2478
2479 cpassert(.NOT. ASSOCIATED(section))
2480 CALL section_create(section, __location__, name="SIEPMANN", &
2481 description="This section specifies the input parameters for the"// &
2482 " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2483 " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2484 " have to be given via the GENPOT section. The terms T3+T4"// &
2485 " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2486 " potential is designed for water-metal chemisorption.", &
2487 citations=[siepmann1995], n_keywords=1, n_subsections=0, repeats=.true.)
2488
2489 NULLIFY (keyword)
2490
2491 CALL keyword_create(keyword, __location__, name="ATOMS", &
2492 description="Defines the atomic kind involved in the nonbond potential", &
2493 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2494 n_var=2)
2495 CALL section_add_keyword(section, keyword)
2496 CALL keyword_release(keyword)
2497
2498 CALL keyword_create(keyword, __location__, name="B", &
2499 description="Defines the B parameter of Siepmann potential", &
2500 usage="B {real}", type_of_var=real_t, &
2501 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2502 unit_str="angstrom"), &
2503 n_var=1, unit_str="angstrom")
2504 CALL section_add_keyword(section, keyword)
2505 CALL keyword_release(keyword)
2506
2507 CALL keyword_create(keyword, __location__, name="D", &
2508 description="Defines the D parameter of Siepmann potential", &
2509 usage="D {real}", type_of_var=real_t, &
2510 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2511 unit_str="internal_cp2k"), &
2512 n_var=1, unit_str="internal_cp2k")
2513 CALL section_add_keyword(section, keyword)
2514 CALL keyword_release(keyword)
2515
2516 CALL keyword_create(keyword, __location__, name="E", &
2517 description="Defines the E parameter of Siepmann potential", &
2518 usage="E {real}", type_of_var=real_t, &
2519 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2520 unit_str="internal_cp2k"), &
2521 n_var=1, unit_str="internal_cp2k")
2522 CALL section_add_keyword(section, keyword)
2523 CALL keyword_release(keyword)
2524
2525 CALL keyword_create(keyword, __location__, name="F", &
2526 description="Defines the F parameter of Siepmann potential", &
2527 usage="F {real}", type_of_var=real_t, &
2528 default_r_val=13.3_dp, n_var=1)
2529 CALL section_add_keyword(section, keyword)
2530 CALL keyword_release(keyword)
2531!
2532 CALL keyword_create(keyword, __location__, name="beta", &
2533 description="Defines the beta parameter of Siepmann potential", &
2534 usage="beta {real}", type_of_var=real_t, &
2535 default_r_val=10.0_dp, n_var=1)
2536 CALL section_add_keyword(section, keyword)
2537 CALL keyword_release(keyword)
2538!
2539 CALL keyword_create(keyword, __location__, name="RCUT", &
2540 description="Defines the cutoff parameter of Siepmann potential", &
2541 usage="RCUT {real}", type_of_var=real_t, &
2542 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2543 unit_str="angstrom"), &
2544 n_var=1, unit_str="angstrom")
2545 CALL section_add_keyword(section, keyword)
2546 CALL keyword_release(keyword)
2547!
2548 CALL keyword_create(keyword, __location__, name="ALLOW_OH_FORMATION", &
2549 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2550 " water molecules only. If water is treated at the QM level,"// &
2551 " water molecules can potentially dissociate, i.e."// &
2552 " some O-H bonds might be stretched leading temporarily"// &
2553 " to the formation of OH- ions. This keyword allows the"// &
2554 " the formation of such ions. The T3 term (dipole term)"// &
2555 " is then switched off for evaluating the interaction"// &
2556 " between the OH- ion and the metal.", &
2557 usage="ALLOW_OH_FORMATION TRUE", &
2558 default_l_val=.false., lone_keyword_l_val=.true.)
2559 CALL section_add_keyword(section, keyword)
2560 CALL keyword_release(keyword)
2561
2562 CALL keyword_create(keyword, __location__, name="ALLOW_H3O_FORMATION", &
2563 description=" The Siepmann-Sprik potential is designed for intact water"// &
2564 " molecules only. If water is treated at the QM level"// &
2565 " and an acid is present, hydronium ions might occur."// &
2566 " This keyword allows the formation of hydronium ions."// &
2567 " The T3 term (dipole term) is switched off for evaluating"// &
2568 " the interaction between hydronium and the metal.", &
2569 usage="ALLOW_H3O_FORMATION TRUE", &
2570 default_l_val=.false., lone_keyword_l_val=.true.)
2571 CALL section_add_keyword(section, keyword)
2572 CALL keyword_release(keyword)
2573
2574 CALL keyword_create(keyword, __location__, name="ALLOW_O_FORMATION", &
2575 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2576 " water molecules only. If water is treated at the QM level,"// &
2577 " water molecules can potentially dissociate, i.e."// &
2578 " some O-H bonds might be stretched leading temporarily"// &
2579 " to the formation of O^2- ions. This keyword allows the"// &
2580 " the formation of such ions. The T3 term (dipole term)"// &
2581 " is then switched off for evaluating the interaction"// &
2582 " between the O^2- ion and the metal.", &
2583 usage="ALLOW_O_FORMATION .TRUE.", &
2584 default_l_val=.false., lone_keyword_l_val=.true.)
2585 CALL section_add_keyword(section, keyword)
2586 CALL keyword_release(keyword)
2587
2588 END SUBROUTINE create_siepmann_section
2589
2590! **************************************************************************************************
2591!> \brief This section specifies the input parameters for GAL19
2592!> potential type
2593!> (??)
2594!> \param section ...
2595! **************************************************************************************************
2596 SUBROUTINE create_gal_section(section)
2597 TYPE(section_type), POINTER :: section
2598
2599 TYPE(keyword_type), POINTER :: keyword
2600 TYPE(section_type), POINTER :: subsection
2601
2602 cpassert(.NOT. ASSOCIATED(section))
2603 CALL section_create(section, __location__, name="GAL19", &
2604 description="Implementation of the GAL19 forcefield, see associated paper", &
2605 citations=[clabaut2020], n_keywords=1, n_subsections=1, repeats=.true.)
2606
2607 NULLIFY (keyword, subsection)
2608
2609 CALL keyword_create(keyword, __location__, name="ATOMS", &
2610 description="Defines the atomic kind involved in the nonbond potential", &
2611 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2612 n_var=2)
2613 CALL section_add_keyword(section, keyword)
2614 CALL keyword_release(keyword)
2615
2616 CALL keyword_create(keyword, __location__, name="METALS", &
2617 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2618 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2619 n_var=2)
2620 CALL section_add_keyword(section, keyword)
2621 CALL keyword_release(keyword)
2622
2623 CALL keyword_create(keyword, __location__, name="epsilon", &
2624 description="Defines the epsilon_a parameter of GAL19 potential", &
2625 usage="epsilon {real}", type_of_var=real_t, &
2626 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2627 unit_str="kcalmol"), &
2628 n_var=1, unit_str="kcalmol")
2629 CALL section_add_keyword(section, keyword)
2630 CALL keyword_release(keyword)
2631
2632 CALL keyword_create(keyword, __location__, name="bxy", &
2633 description="Defines the b perpendicular parameter of GAL19 potential", &
2634 usage="bxy {real}", type_of_var=real_t, &
2635 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2636 unit_str="internal_cp2k"), &
2637 n_var=1, unit_str="angstrom^-2")
2638 CALL section_add_keyword(section, keyword)
2639 CALL keyword_release(keyword)
2640
2641 CALL keyword_create(keyword, __location__, name="bz", &
2642 description="Defines the b parallel parameter of GAL19 potential", &
2643 usage="bz {real}", type_of_var=real_t, &
2644 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2645 unit_str="internal_cp2k"), &
2646 n_var=1, unit_str="angstrom^-2")
2647 CALL section_add_keyword(section, keyword)
2648 CALL keyword_release(keyword)
2649
2650 CALL keyword_create(keyword, __location__, name="r", &
2651 description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2652 "This is the only parameter that is shared between the two section of the "// &
2653 "forcefield in the case of two metals (alloy). "// &
2654 "If one metal only is present, a second number should be given but won't be read", &
2655 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2656 CALL section_add_keyword(section, keyword)
2657 CALL keyword_release(keyword)
2658
2659 CALL keyword_create(keyword, __location__, name="a1", &
2660 description="Defines the a1 parameter of GAL19 potential", &
2661 usage="a1 {real}", type_of_var=real_t, &
2662 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2663 CALL section_add_keyword(section, keyword)
2664 CALL keyword_release(keyword)
2665
2666 CALL keyword_create(keyword, __location__, name="a2", &
2667 description="Defines the a2 parameter of GAL19 potential", &
2668 usage="a2 {real}", type_of_var=real_t, &
2669 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2670 CALL section_add_keyword(section, keyword)
2671 CALL keyword_release(keyword)
2672
2673 CALL keyword_create(keyword, __location__, name="a3", &
2674 description="Defines the a3 parameter of GAL19 potential", &
2675 usage="a3 {real}", type_of_var=real_t, &
2676 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2677 CALL section_add_keyword(section, keyword)
2678 CALL keyword_release(keyword)
2679
2680 CALL keyword_create(keyword, __location__, name="a4", &
2681 description="Defines the a4 parameter of GAL19 potential", &
2682 usage="a4 {real}", type_of_var=real_t, &
2683 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2684 CALL section_add_keyword(section, keyword)
2685 CALL keyword_release(keyword)
2686
2687 CALL keyword_create(keyword, __location__, name="A", &
2688 description="Defines the A parameter of GAL19 potential", &
2689 usage="A {real}", type_of_var=real_t, &
2690 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2691 CALL section_add_keyword(section, keyword)
2692 CALL keyword_release(keyword)
2693
2694 CALL keyword_create(keyword, __location__, name="B", &
2695 description="Defines the B parameter of GAL19 potential", &
2696 usage="B {real}", type_of_var=real_t, &
2697 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2698 CALL section_add_keyword(section, keyword)
2699 CALL keyword_release(keyword)
2700
2701 CALL keyword_create(keyword, __location__, name="C", &
2702 description="Defines the C parameter of GAL19 potential", &
2703 usage="C {real}", type_of_var=real_t, &
2704 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2705 CALL section_add_keyword(section, keyword)
2706 CALL keyword_release(keyword)
2707
2708 CALL keyword_create(keyword, __location__, name="RCUT", &
2709 description="Defines the cutoff parameter of GAL19 potential", &
2710 usage="RCUT {real}", type_of_var=real_t, &
2711 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2712 unit_str="angstrom"), &
2713 n_var=1, unit_str="angstrom")
2714 CALL section_add_keyword(section, keyword)
2715 CALL keyword_release(keyword)
2716 CALL keyword_create(keyword, __location__, name="Fit_express", &
2717 description="Demands the particular output needed to a least square fit", &
2718 usage="Fit_express TRUE", &
2719 default_l_val=.false., lone_keyword_l_val=.true.)
2720 CALL section_add_keyword(section, keyword)
2721 CALL keyword_release(keyword)
2722 CALL create_gcn_section(subsection)
2723 CALL section_add_subsection(section, subsection)
2724 CALL section_release(subsection)
2725
2726 END SUBROUTINE create_gal_section
2727
2728! **************************************************************************************************
2729!> \brief This section specifies the input parameters for GAL21
2730!> potential type
2731!> (??)
2732!> \param section ...
2733! **************************************************************************************************
2734 SUBROUTINE create_gal21_section(section)
2735 TYPE(section_type), POINTER :: section
2736
2737 TYPE(keyword_type), POINTER :: keyword
2738 TYPE(section_type), POINTER :: subsection
2739
2740 cpassert(.NOT. ASSOCIATED(section))
2741 CALL section_create(section, __location__, name="GAL21", &
2742 description="Implementation of the GAL21 forcefield, see associated paper", &
2743 citations=[clabaut2021], n_keywords=1, n_subsections=1, repeats=.true.)
2744
2745 NULLIFY (keyword, subsection)
2746
2747 CALL keyword_create(keyword, __location__, name="ATOMS", &
2748 description="Defines the atomic kind involved in the nonbond potential", &
2749 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2750 n_var=2)
2751 CALL section_add_keyword(section, keyword)
2752 CALL keyword_release(keyword)
2753
2754 CALL keyword_create(keyword, __location__, name="METALS", &
2755 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2756 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2757 n_var=2)
2758 CALL section_add_keyword(section, keyword)
2759 CALL keyword_release(keyword)
2760
2761 CALL keyword_create(keyword, __location__, name="epsilon", &
2762 description="Defines the epsilon parameter of GAL21 potential", &
2763 usage="epsilon {real} {real} {real}", type_of_var=real_t, &
2764 n_var=3, unit_str="kcalmol")
2765 CALL section_add_keyword(section, keyword)
2766 CALL keyword_release(keyword)
2767
2768 CALL keyword_create(keyword, __location__, name="bxy", &
2769 description="Defines the b perpendicular parameter of GAL21 potential", &
2770 usage="bxy {real} {real}", type_of_var=real_t, &
2771 n_var=2, unit_str="angstrom^-2")
2772 CALL section_add_keyword(section, keyword)
2773 CALL keyword_release(keyword)
2774
2775 CALL keyword_create(keyword, __location__, name="bz", &
2776 description="Defines the b parallel parameter of GAL21 potential", &
2777 usage="bz {real} {real}", type_of_var=real_t, &
2778 n_var=2, unit_str="angstrom^-2")
2779 CALL section_add_keyword(section, keyword)
2780 CALL keyword_release(keyword)
2781
2782 CALL keyword_create(keyword, __location__, name="r", &
2783 description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2784 "This is the only parameter that is shared between the two section of "// &
2785 "the forcefield in the case of two metals (alloy). "// &
2786 "If one metal only is present, a second number should be given but won't be read", &
2787 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2788 CALL section_add_keyword(section, keyword)
2789 CALL keyword_release(keyword)
2790
2791 CALL keyword_create(keyword, __location__, name="a1", &
2792 description="Defines the a1 parameter of GAL21 potential", &
2793 usage="a1 {real} {real} {real}", type_of_var=real_t, &
2794 n_var=3, unit_str="kcalmol")
2795 CALL section_add_keyword(section, keyword)
2796 CALL keyword_release(keyword)
2797
2798 CALL keyword_create(keyword, __location__, name="a2", &
2799 description="Defines the a2 parameter of GAL21 potential", &
2800 usage="a2 {real} {real} {real}", type_of_var=real_t, &
2801 n_var=3, unit_str="kcalmol")
2802 CALL section_add_keyword(section, keyword)
2803 CALL keyword_release(keyword)
2804
2805 CALL keyword_create(keyword, __location__, name="a3", &
2806 description="Defines the a3 parameter of GAL21 potential", &
2807 usage="a3 {real} {real} {real}", type_of_var=real_t, &
2808 n_var=3, unit_str="kcalmol")
2809 CALL section_add_keyword(section, keyword)
2810 CALL keyword_release(keyword)
2811
2812 CALL keyword_create(keyword, __location__, name="a4", &
2813 description="Defines the a4 parameter of GAL21 potential", &
2814 usage="a4 {real} {real} {real}", type_of_var=real_t, &
2815 n_var=3, unit_str="kcalmol")
2816 CALL section_add_keyword(section, keyword)
2817 CALL keyword_release(keyword)
2818
2819 CALL keyword_create(keyword, __location__, name="A", &
2820 description="Defines the A parameter of GAL21 potential", &
2821 usage="A {real} {real}", type_of_var=real_t, &
2822 n_var=2, unit_str="kcalmol")
2823 CALL section_add_keyword(section, keyword)
2824 CALL keyword_release(keyword)
2825
2826 CALL keyword_create(keyword, __location__, name="B", &
2827 description="Defines the B parameter of GAL21 potential", &
2828 usage="B {real} {real}", type_of_var=real_t, &
2829 n_var=2, unit_str="angstrom^-1")
2830 CALL section_add_keyword(section, keyword)
2831 CALL keyword_release(keyword)
2832
2833 CALL keyword_create(keyword, __location__, name="C", &
2834 description="Defines the C parameter of GAL21 potential", &
2835 usage="C {real}", type_of_var=real_t, &
2836 n_var=1, unit_str="angstrom^6*kcalmol")
2837 CALL section_add_keyword(section, keyword)
2838 CALL keyword_release(keyword)
2839
2840 CALL keyword_create(keyword, __location__, name="AH", &
2841 description="Defines the AH parameter of GAL21 potential", &
2842 usage="AH {real} {real}", type_of_var=real_t, &
2843 n_var=2, unit_str="kcalmol")
2844 CALL section_add_keyword(section, keyword)
2845 CALL keyword_release(keyword)
2846
2847 CALL keyword_create(keyword, __location__, name="BH", &
2848 description="Defines the BH parameter of GAL21 potential", &
2849 usage="BH {real} {real}", type_of_var=real_t, &
2850 n_var=2, unit_str="angstrom^-1")
2851 CALL section_add_keyword(section, keyword)
2852 CALL keyword_release(keyword)
2853
2854 CALL keyword_create(keyword, __location__, name="RCUT", &
2855 description="Defines the cutoff parameter of GAL21 potential", &
2856 usage="RCUT {real}", type_of_var=real_t, &
2857 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2858 unit_str="angstrom"), &
2859 n_var=1, unit_str="angstrom")
2860 CALL section_add_keyword(section, keyword)
2861 CALL keyword_release(keyword)
2862
2863 CALL keyword_create(keyword, __location__, name="Fit_express", &
2864 description="Demands the particular output needed to a least square fit", &
2865 usage="Fit_express TRUE", &
2866 default_l_val=.false., lone_keyword_l_val=.true.)
2867 CALL section_add_keyword(section, keyword)
2868 CALL keyword_release(keyword)
2869
2870 CALL create_gcn_section(subsection)
2871 CALL section_add_subsection(section, subsection)
2872 CALL section_release(subsection)
2873
2874 END SUBROUTINE create_gal21_section
2875
2876! **************************************************************************************************
2877!> \brief This section specifies the input parameters for TABPOT potential type
2878!> \param section the section to create
2879!> \author teo, Alex Mironenko, Da Teng
2880! **************************************************************************************************
2881 SUBROUTINE create_tabpot_section(section)
2882
2883 TYPE(section_type), POINTER :: section
2884
2885 TYPE(keyword_type), POINTER :: keyword
2886
2887 cpassert(.NOT. ASSOCIATED(section))
2888
2889 CALL section_create(section, __location__, name="TABPOT", &
2890 description="This section specifies the input parameters for TABPOT potential type.", &
2891 n_keywords=1, n_subsections=0, repeats=.true.)
2892
2893 NULLIFY (keyword)
2894 CALL keyword_create(keyword, __location__, name="ATOMS", &
2895 description="Defines the atomic kind involved", &
2896 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2897 n_var=2)
2898 CALL section_add_keyword(section, keyword)
2899 CALL keyword_release(keyword)
2900
2901 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
2902 variants=["PARMFILE"], &
2903 description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2904 "File structure: the third line of the potential file contains a title. "// &
2905 "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2906 "Follow "// &
2907 "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2908 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2909 CALL section_add_keyword(section, keyword)
2910 CALL keyword_release(keyword)
2911
2912 END SUBROUTINE create_tabpot_section
2913
2914! **************************************************************************************************
2915!> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2916!> potential type
2917!> (??)
2918!> \param section ...
2919! **************************************************************************************************
2920 SUBROUTINE create_gcn_section(section)
2921 TYPE(section_type), POINTER :: section
2922
2923 TYPE(keyword_type), POINTER :: keyword
2924
2925 cpassert(.NOT. ASSOCIATED(section))
2926 CALL section_create(section, __location__, name="GCN", &
2927 description="Allow to specify the generalized coordination number of the atoms. "// &
2928 "Those numbers msust be generated by another program ", &
2929 n_keywords=1, n_subsections=0, repeats=.false.)
2930
2931 NULLIFY (keyword)
2932 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2933 description="Value of the GCN for the individual atom. Order MUST reflect"// &
2934 " the one specified for the geometry.", repeats=.true., usage="{Real}", &
2935 default_r_val=0.0_dp, type_of_var=real_t)
2936 CALL section_add_keyword(section, keyword)
2937 CALL keyword_release(keyword)
2938
2939 END SUBROUTINE create_gcn_section
2940
2941! **************************************************************************************************
2942!> \brief creates the input section for the qs part
2943!> \param print_key ...
2944!> \param label ...
2945!> \param print_level ...
2946!> \author teo
2947! **************************************************************************************************
2948 SUBROUTINE create_dipoles_section(print_key, label, print_level)
2949 TYPE(section_type), POINTER :: print_key
2950 CHARACTER(LEN=*), INTENT(IN) :: label
2951 INTEGER, INTENT(IN) :: print_level
2952
2953 TYPE(keyword_type), POINTER :: keyword
2954
2955 cpassert(.NOT. ASSOCIATED(print_key))
2956 CALL cp_print_key_section_create(print_key, __location__, name=trim(label), &
2957 description="Section controlling the calculation of "//trim(label)//"."// &
2958 " Note that the result in the periodic case might be defined modulo a certain period,"// &
2959 " determined by the lattice vectors. During MD, this can lead to jumps.", &
2960 print_level=print_level, filename="__STD_OUT__")
2961
2962 NULLIFY (keyword)
2963 CALL keyword_create(keyword, __location__, &
2964 name="PERIODIC", &
2965 description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// &
2966 "The latter normally requires that the CELL is periodic NONE.", &
2967 usage="PERIODIC {logical}", &
2968 repeats=.false., &
2969 n_var=1, &
2970 default_l_val=.true., lone_keyword_l_val=.true.)
2971 CALL section_add_keyword(print_key, keyword)
2972 CALL keyword_release(keyword)
2973
2974 CALL keyword_create(keyword, __location__, name="REFERENCE", &
2975 variants=s2a("REF"), &
2976 description="Define the reference point for the calculation of the electrostatic moment.", &
2977 usage="REFERENCE COM", &
2978 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
2979 enum_desc=s2a("Use Center of Mass", &
2980 "Use Center of Atomic Charges", &
2981 "Use User Defined Point (Keyword:REF_POINT)", &
2982 "Use Origin of Coordinate System"), &
2983 enum_i_vals=[use_mom_ref_com, &
2984 use_mom_ref_coac, &
2985 use_mom_ref_user, &
2986 use_mom_ref_zero], &
2987 default_i_val=use_mom_ref_zero)
2988 CALL section_add_keyword(print_key, keyword)
2989 CALL keyword_release(keyword)
2990
2991 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
2992 variants=s2a("REF_POINT"), &
2993 description="Fixed reference point for the calculations of the electrostatic moment.", &
2994 usage="REFERENCE_POINT x y z", &
2995 repeats=.false., &
2996 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
2997 type_of_var=real_t, &
2998 unit_str='bohr')
2999 CALL section_add_keyword(print_key, keyword)
3000 CALL keyword_release(keyword)
3001 END SUBROUTINE create_dipoles_section
3002
3003END 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::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:1149
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:499
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:499
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:499
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:499
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:1296
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:1715
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:1785
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:2949
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:1652
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:1252
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:2882
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:440
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F: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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102