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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 batatia2022, batzner2022, bochkarev2024, clabaut2020, clabaut2021, devynck2012, dick1958, &
19 drautz2019, foiles1986, lysogorskiy2021, mitchell1993, musaelian2023, siepmann1995, &
20 tan2025, tersoff1988, tosi1964a, tosi1964b, wang2018, yamada2000, zeng2023
21 USE cp_output_handling, ONLY: cp_print_key_section_create,&
22 debug_print_level,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_units, ONLY: cp_unit_to_cp2k
28 USE force_field_kind_types, ONLY: &
29 do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, &
30 do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, &
31 do_ff_opls, do_ff_quartic, do_ff_undef
32 USE fparser, ONLY: docf
33 USE input_constants, ONLY: use_mom_ref_coac,&
34 use_mom_ref_com,&
35 use_mom_ref_user,&
36 use_mom_ref_zero
37 USE input_cp2k_field, ONLY: create_per_efield_section
38 USE input_cp2k_poisson, ONLY: create_poisson_section
39 USE input_keyword_types, ONLY: keyword_create,&
40 keyword_release,&
41 keyword_type
42 USE input_section_types, ONLY: section_add_keyword,&
43 section_add_subsection,&
44 section_create,&
45 section_release,&
46 section_type
47 USE input_val_types, ONLY: char_t,&
48 integer_t,&
49 lchar_t,&
50 real_t
51 USE kinds, ONLY: default_string_length,&
52 dp
53 USE string_utilities, ONLY: newline,&
54 s2a
55#include "./base/base_uses.f90"
56
57 IMPLICIT NONE
58 PRIVATE
59
60 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
61 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
62
63 PUBLIC :: create_mm_section, create_dipoles_section
64 PUBLIC :: create_nonbonded14_section, create_lj_section, create_williams_section, &
65 create_goodwin_section, &
66 create_genpot_section, create_tabpot_section, create_neighbor_lists_section
67 PUBLIC :: create_charge_section
68!***
69CONTAINS
70
71! **************************************************************************************************
72!> \brief Create the input section for FIST.. Come on.. Let's get woohooo
73!> \param section the section to create
74!> \author teo
75! **************************************************************************************************
76 SUBROUTINE create_mm_section(section)
77 TYPE(section_type), POINTER :: section
78
79 TYPE(section_type), POINTER :: subsection
80
81 cpassert(.NOT. ASSOCIATED(section))
82 CALL section_create(section, __location__, name="mm", &
83 description="This section contains all information to run a MM calculation.", &
84 n_keywords=5, n_subsections=0, repeats=.false.)
85
86 NULLIFY (subsection)
87
88 CALL create_forcefield_section(subsection)
89 CALL section_add_subsection(section, subsection)
90 CALL section_release(subsection)
91
92 CALL create_neighbor_lists_section(subsection)
93 CALL section_add_subsection(section, subsection)
94 CALL section_release(subsection)
95
96 CALL create_poisson_section(subsection)
97 CALL section_add_subsection(section, subsection)
98 CALL section_release(subsection)
99
100 CALL create_per_efield_section(subsection)
101 CALL section_add_subsection(section, subsection)
102 CALL section_release(subsection)
103
104 CALL create_print_mm_section(subsection)
105 CALL section_add_subsection(section, subsection)
106 CALL section_release(subsection)
107
108 END SUBROUTINE create_mm_section
109
110! **************************************************************************************************
111!> \brief Create the print mm section
112!> \param section the section to create
113!> \author teo
114! **************************************************************************************************
115 SUBROUTINE create_print_mm_section(section)
116 TYPE(section_type), POINTER :: section
117
118 TYPE(keyword_type), POINTER :: keyword
119 TYPE(section_type), POINTER :: print_key
120
121 cpassert(.NOT. ASSOCIATED(section))
122 CALL section_create(section, __location__, name="print", &
123 description="Section of possible print options in MM code.", &
124 n_keywords=0, n_subsections=1, repeats=.false.)
125
126 NULLIFY (print_key, keyword)
127
128 CALL cp_print_key_section_create(print_key, __location__, "DERIVATIVES", &
129 description="Controls the printing of derivatives.", &
130 print_level=high_print_level, filename="__STD_OUT__")
131 CALL section_add_subsection(section, print_key)
132 CALL section_release(print_key)
133
134 CALL cp_print_key_section_create(print_key, __location__, "EWALD_INFO", &
135 description="Controls the printing of Ewald energy components during the "// &
136 "evaluation of the electrostatics.", &
137 print_level=high_print_level, filename="__STD_OUT__")
138 CALL section_add_subsection(section, print_key)
139 CALL section_release(print_key)
140
141 CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
142 CALL section_add_subsection(section, print_key)
143 CALL section_release(print_key)
144
145 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
146 description="Activates the printing of the neighbor lists.", &
147 print_level=high_print_level, filename="", unit_str="angstrom")
148 CALL section_add_subsection(section, print_key)
149 CALL section_release(print_key)
150
151 CALL cp_print_key_section_create(print_key, __location__, "ITER_INFO", &
152 description="Activates the printing of iteration info during the self-consistent "// &
153 "calculation of a polarizable forcefield.", &
154 print_level=medium_print_level, filename="__STD_OUT__")
155 CALL section_add_subsection(section, print_key)
156 CALL section_release(print_key)
157
158 CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
159 description="Activates the printing of the subcells used for the "// &
160 "generation of neighbor lists.", &
161 print_level=high_print_level, filename="__STD_OUT__")
162 CALL section_add_subsection(section, print_key)
163 CALL section_release(print_key)
164
165 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_BANNER", &
166 description="Controls the printing of the banner of the MM program", &
167 print_level=silent_print_level, filename="__STD_OUT__")
168 CALL section_add_subsection(section, print_key)
169 CALL section_release(print_key)
170
171 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
172 description="Controls the printing of information regarding the run.", &
173 print_level=low_print_level, filename="__STD_OUT__")
174 CALL section_add_subsection(section, print_key)
175 CALL section_release(print_key)
176
177 CALL cp_print_key_section_create(print_key, __location__, "FF_PARAMETER_FILE", description= &
178 "Controls the printing of Force Field parameter file", &
179 print_level=debug_print_level + 1, filename="", common_iter_levels=2)
180 CALL section_add_subsection(section, print_key)
181 CALL section_release(print_key)
182
183 CALL cp_print_key_section_create(print_key, __location__, "FF_INFO", description= &
184 "Controls the printing of information in the forcefield settings", &
185 print_level=high_print_level, filename="__STD_OUT__")
186
187 CALL keyword_create(keyword, __location__, name="spline_info", &
188 description="if the printkey is active prints information regarding the splines"// &
189 " used in the nonbonded interactions", &
190 default_l_val=.true., lone_keyword_l_val=.true.)
191 CALL section_add_keyword(print_key, keyword)
192 CALL keyword_release(keyword)
193
194 CALL keyword_create(keyword, __location__, name="spline_data", &
195 description="if the printkey is active prints on separated files the splined function"// &
196 " together with the reference one. Useful to check the spline behavior.", &
197 default_l_val=.false., lone_keyword_l_val=.true.)
198 CALL section_add_keyword(print_key, keyword)
199 CALL keyword_release(keyword)
200
201 CALL section_add_subsection(section, print_key)
202 CALL section_release(print_key)
203
204 END SUBROUTINE create_print_mm_section
205
206! **************************************************************************************************
207!> \brief Create the forcefield section. This section is useful to set up the
208!> proper force_field for FIST calculations
209!> \param section the section to create
210!> \author teo
211! **************************************************************************************************
212 SUBROUTINE create_forcefield_section(section)
213 TYPE(section_type), POINTER :: section
214
215 TYPE(keyword_type), POINTER :: keyword
216 TYPE(section_type), POINTER :: subsection
217
218 cpassert(.NOT. ASSOCIATED(section))
219 CALL section_create(section, __location__, name="FORCEFIELD", &
220 description="Section specifying information regarding how to set up properly"// &
221 " a force_field for the classical calculations.", &
222 n_keywords=2, n_subsections=2, repeats=.false.)
223
224 NULLIFY (subsection, keyword)
225
226 CALL keyword_create( &
227 keyword, __location__, name="PARMTYPE", &
228 description="Define the kind of torsion potential", &
229 usage="PARMTYPE {OFF,CHM,G87,G96}", &
230 enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
231 enum_desc=s2a("Provides force field parameters through the input file", &
232 "Provides force field parameters through an external file with CHARMM format", &
233 "Provides force field parameters through an external file with GROMOS 87 format", &
234 "Provides force field parameters through an external file with GROMOS 96 format", &
235 "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
236 enum_i_vals=[do_ff_undef, &
237 do_ff_charmm, &
238 do_ff_g87, &
239 do_ff_g96, &
240 do_ff_amber], &
241 default_i_val=do_ff_undef)
242 CALL section_add_keyword(section, keyword)
243 CALL keyword_release(keyword)
244
245 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
246 description="Specifies the filename that contains the parameters of the FF.", &
247 usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
248 CALL section_add_keyword(section, keyword)
249 CALL keyword_release(keyword)
250
251 CALL keyword_create(keyword, __location__, name="VDW_SCALE14", &
252 description="Scaling factor for the VDW 1-4 ", &
253 usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
254 CALL section_add_keyword(section, keyword)
255 CALL keyword_release(keyword)
256
257 CALL keyword_create(keyword, __location__, name="EI_SCALE14", &
258 description="Scaling factor for the electrostatics 1-4 ", &
259 usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
260 CALL section_add_keyword(section, keyword)
261 CALL keyword_release(keyword)
262
263 CALL keyword_create(keyword, __location__, name="SHIFT_CUTOFF", &
264 description="Add a constant energy shift to the real-space "// &
265 "non-bonding interactions (both Van der Waals and "// &
266 "electrostatic) such that the energy at the cutoff radius is "// &
267 "zero. This makes the non-bonding interactions continuous at "// &
268 "the cutoff.", &
269 usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.true.)
270 CALL section_add_keyword(section, keyword)
271 CALL keyword_release(keyword)
272
273 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
274 description="Controls the computation of all the real-space "// &
275 "(short-range) nonbonded interactions. This also "// &
276 "includes the real-space corrections for excluded "// &
277 "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
278 "to F, the neighborlists are not created and all "// &
279 "interactions that depend on them are not computed.", &
280 usage="DO_NONBONDED T", default_l_val=.true., lone_keyword_l_val=.true.)
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="DO_ELECTROSTATICS", &
285 description="Controls the computation of all the real-space "// &
286 "(short-range) electrostatics interactions. This does not "// &
287 "affect the QM/MM electrostatic coupling when turned off.", &
288 usage="DO_ELECTROSTATICS T", default_l_val=.true., lone_keyword_l_val=.true.)
289 CALL section_add_keyword(section, keyword)
290 CALL keyword_release(keyword)
291
292 CALL keyword_create(keyword, __location__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
293 description="Do not abort when critical force-field parameters "// &
294 "are missing. CP2K will run as if the terms containing the "// &
295 "missing parameters are zero.", &
296 usage="IGNORE_MISSING_CRITICAL_PARAMS .TRUE.", default_l_val=.false., &
297 lone_keyword_l_val=.true.)
298 CALL section_add_keyword(section, keyword)
299 CALL keyword_release(keyword)
300
301 CALL keyword_create(keyword, __location__, name="MULTIPLE_POTENTIAL", &
302 description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
303 " sum of different kinds of potential. Useful for piecewise defined potentials.", &
304 usage="MULTIPLE_POTENTIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
305 CALL section_add_keyword(section, keyword)
306 CALL keyword_release(keyword)
307 !Universal scattering potential at very short distances
308 CALL keyword_create(keyword, __location__, name="ZBL_SCATTERING", &
309 description="A short range repulsive potential is added, to simulate "// &
310 "collisions and scattering.", &
311 usage="ZBL_SCATTERING T", default_l_val=.false., lone_keyword_l_val=.true.)
312 CALL section_add_keyword(section, keyword)
313 CALL keyword_release(keyword)
314
315 !
316 ! subsections
317 !
318 CALL create_spline_section(subsection)
319 CALL section_add_subsection(section, subsection)
320 CALL section_release(subsection)
321
322 CALL create_nonbonded_section(subsection)
323 CALL section_add_subsection(section, subsection)
324 CALL section_release(subsection)
325
326 CALL create_nonbonded14_section(subsection)
327 CALL section_add_subsection(section, subsection)
328 CALL section_release(subsection)
329
330 CALL create_charge_section(subsection)
331 CALL section_add_subsection(section, subsection)
332 CALL section_release(subsection)
333
334 CALL create_charges_section(subsection)
335 CALL section_add_subsection(section, subsection)
336 CALL section_release(subsection)
337
338 CALL create_shell_section(subsection)
339 CALL section_add_subsection(section, subsection)
340 CALL section_release(subsection)
341
342 CALL create_bond_section(subsection, "BOND")
343 CALL section_add_subsection(section, subsection)
344 CALL section_release(subsection)
345
346 CALL create_bend_section(subsection)
347 CALL section_add_subsection(section, subsection)
348 CALL section_release(subsection)
349
350 CALL create_torsion_section(subsection)
351 CALL section_add_subsection(section, subsection)
352 CALL section_release(subsection)
353
354 CALL create_improper_section(subsection)
355 CALL section_add_subsection(section, subsection)
356 CALL section_release(subsection)
357
358 CALL create_opbend_section(subsection)
359 CALL section_add_subsection(section, subsection)
360 CALL section_release(subsection)
361
362 CALL create_dipole_section(subsection)
363 CALL section_add_subsection(section, subsection)
364 CALL section_release(subsection)
365
366 CALL create_quadrupole_section(subsection)
367 CALL section_add_subsection(section, subsection)
368 CALL section_release(subsection)
369
370 END SUBROUTINE create_forcefield_section
371
372! **************************************************************************************************
373!> \brief This section specifies the parameters for the splines
374!> \param section the section to create
375!> \author teo
376! **************************************************************************************************
377 SUBROUTINE create_spline_section(section)
378 TYPE(section_type), POINTER :: section
379
380 TYPE(keyword_type), POINTER :: keyword
381
382 cpassert(.NOT. ASSOCIATED(section))
383 CALL section_create(section, __location__, name="SPLINE", &
384 description="specifies parameters to set up the splines used in the"// &
385 " nonboned interactions (both pair body potential and many body potential)", &
386 n_keywords=1, n_subsections=0, repeats=.true.)
387
388 NULLIFY (keyword)
389
390 CALL keyword_create(keyword, __location__, name="R0_NB", &
391 description="Specify the minimum value of the distance interval "// &
392 "that brackets the value of emax_spline.", &
393 usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
394 unit_str="bohr"), &
395 unit_str="angstrom")
396 CALL section_add_keyword(section, keyword)
397 CALL keyword_release(keyword)
398
399 CALL keyword_create(keyword, __location__, name="RCUT_NB", &
400 description="Cutoff radius for nonbonded interactions. This value overrides"// &
401 " the value specified in the potential definition and is global for all potentials.", &
402 usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
403 unit_str="angstrom"), &
404 unit_str="angstrom")
405 CALL section_add_keyword(section, keyword)
406 CALL keyword_release(keyword)
407
408 CALL keyword_create(keyword, __location__, name="EMAX_SPLINE", &
409 description="Specify the maximum value of the potential up to which"// &
410 " splines will be constructed", &
411 usage="EMAX_SPLINE <REAL>", &
412 default_r_val=0.5_dp, unit_str="hartree")
413 CALL section_add_keyword(section, keyword)
414 CALL keyword_release(keyword)
415
416 CALL keyword_create(keyword, __location__, name="EMAX_ACCURACY", &
417 description="Specify the maximum value of energy used to check the accuracy"// &
418 " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
419 " generally do not satisfy the requested accuracy", &
420 usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
421 CALL section_add_keyword(section, keyword)
422 CALL keyword_release(keyword)
423
424 CALL keyword_create(keyword, __location__, name="EPS_SPLINE", &
425 description="Specify the threshold for the choice of the number of"// &
426 " points used in the splines (comparing the splined value with the"// &
427 " analytically evaluated one)", &
428 usage="EPS_SPLINE <REAL>", default_r_val=1.0e-7_dp, unit_str="hartree")
429 CALL section_add_keyword(section, keyword)
430 CALL keyword_release(keyword)
431
432 CALL keyword_create( &
433 keyword, __location__, name="NPOINTS", &
434 description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
435 usage="NPOINTS 1024", default_i_val=-1)
436 CALL section_add_keyword(section, keyword)
437 CALL keyword_release(keyword)
438
439 CALL keyword_create(keyword, __location__, name="UNIQUE_SPLINE", &
440 description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
441 " of different optimal splines for each kind of potential", &
442 usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.true., default_l_val=.false.)
443 CALL section_add_keyword(section, keyword)
444 CALL keyword_release(keyword)
445
446 END SUBROUTINE create_spline_section
447
448! **************************************************************************************************
449!> \brief This section specifies the torsion of the MM atoms
450!> \param section the section to create
451!> \author teo
452! **************************************************************************************************
453 SUBROUTINE create_torsion_section(section)
454 TYPE(section_type), POINTER :: section
455
456 TYPE(keyword_type), POINTER :: keyword
457
458 cpassert(.NOT. ASSOCIATED(section))
459 CALL section_create(section, __location__, name="TORSION", &
460 description="Specifies the torsion potential of the MM system.", &
461 n_keywords=1, n_subsections=0, repeats=.true.)
462
463 NULLIFY (keyword)
464 CALL keyword_create(keyword, __location__, name="ATOMS", &
465 description="Defines the atomic kinds involved in the tors.", &
466 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
467 n_var=4)
468 CALL section_add_keyword(section, keyword)
469 CALL keyword_release(keyword)
470
471 CALL keyword_create(keyword, __location__, name="KIND", &
472 description="Define the kind of torsion potential", &
473 usage="KIND CHARMM", &
474 enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
475 enum_desc=s2a("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 (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
479 "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
480 enum_i_vals=[do_ff_charmm, &
481 do_ff_g87, &
482 do_ff_g96, &
483 do_ff_amber, &
484 do_ff_opls], &
485 default_i_val=do_ff_charmm)
486 CALL section_add_keyword(section, keyword)
487 CALL keyword_release(keyword)
488
489 CALL keyword_create(keyword, __location__, name="K", &
490 description="Defines the force constant of the potential", &
491 usage="K {real}", type_of_var=real_t, &
492 n_var=1, unit_str="hartree")
493 CALL section_add_keyword(section, keyword)
494 CALL keyword_release(keyword)
495
496 CALL keyword_create(keyword, __location__, name="PHI0", &
497 description="Defines the phase of the potential.", &
498 usage="PHI0 {real}", type_of_var=real_t, &
499 n_var=1, unit_str="rad", default_r_val=0.0_dp)
500 CALL section_add_keyword(section, keyword)
501 CALL keyword_release(keyword)
502
503 CALL keyword_create(keyword, __location__, name="M", &
504 description="Defines the multiplicity of the potential.", &
505 usage="M {integer}", type_of_var=integer_t, &
506 n_var=1)
507 CALL section_add_keyword(section, keyword)
508 CALL keyword_release(keyword)
509
510 END SUBROUTINE create_torsion_section
511
512! **************************************************************************************************
513!> \brief This section specifies the improper torsion of the MM atoms
514!> \param section the section to create
515!> \author louis vanduyfhuys
516! **************************************************************************************************
517 SUBROUTINE create_improper_section(section)
518 TYPE(section_type), POINTER :: section
519
520 TYPE(keyword_type), POINTER :: keyword
521
522 cpassert(.NOT. ASSOCIATED(section))
523 CALL section_create(section, __location__, name="IMPROPER", &
524 description="Specifies the improper torsion potential of the MM system.", &
525 n_keywords=1, n_subsections=0, repeats=.true.)
526
527 NULLIFY (keyword)
528 CALL keyword_create(keyword, __location__, name="ATOMS", &
529 description="Defines the atomic kinds involved in the improper tors.", &
530 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
531 n_var=4)
532 CALL section_add_keyword(section, keyword)
533 CALL keyword_release(keyword)
534
535 CALL keyword_create(keyword, __location__, name="KIND", &
536 description="Define the kind of improper torsion potential", &
537 usage="KIND CHARMM", &
538 enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
539 enum_desc=s2a("Functional Form (CHARMM): 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 "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
543 enum_i_vals=[do_ff_charmm, &
544 do_ff_g87, &
545 do_ff_g96, &
546 do_ff_harmonic], &
547 default_i_val=do_ff_charmm)
548 CALL section_add_keyword(section, keyword)
549 CALL keyword_release(keyword)
550
551 CALL keyword_create(keyword, __location__, name="K", &
552 description="Defines the force constant of the potential", &
553 usage="K {real}", type_of_var=real_t, &
554 n_var=1, unit_str="hartree*rad^-2")
555 CALL section_add_keyword(section, keyword)
556 CALL keyword_release(keyword)
557
558 CALL keyword_create(keyword, __location__, name="PHI0", &
559 description="Defines the phase of the potential.", &
560 usage="PHI0 {real}", type_of_var=real_t, &
561 n_var=1, unit_str="rad")
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 END SUBROUTINE create_improper_section
566
567! **************************************************************************************************
568!> \brief This section specifies the out of plane bend of the MM atoms
569!> \param section the section to create
570!> \author louis vanduyfhuys
571! **************************************************************************************************
572 SUBROUTINE create_opbend_section(section)
573 TYPE(section_type), POINTER :: section
574
575 TYPE(keyword_type), POINTER :: keyword
576
577 cpassert(.NOT. ASSOCIATED(section))
578 CALL section_create(section, __location__, name="OPBEND", &
579 description="Specifies the out of plane bend potential of the MM system."// &
580 " (Only defined for atom quadruples which are also defined as an improper"// &
581 " pattern in the topology.)", &
582 n_keywords=1, n_subsections=0, repeats=.true.)
583
584 NULLIFY (keyword)
585 CALL keyword_create(keyword, __location__, name="ATOMS", &
586 description="Defines the atomic kinds involved in the opbend.", &
587 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
588 n_var=4)
589 CALL section_add_keyword(section, keyword)
590 CALL keyword_release(keyword)
591
592 CALL keyword_create(keyword, __location__, name="KIND", &
593 description="Define the kind of out of plane bend potential", &
594 usage="KIND HARMONIC", &
595 enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
596 enum_desc=s2a("Functional Form (HARMONIC): 0.5 * 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 "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
600 enum_i_vals=[do_ff_harmonic, &
601 do_ff_mm2, &
602 do_ff_mm3, &
603 do_ff_mm4], &
604 default_i_val=do_ff_harmonic)
605 CALL section_add_keyword(section, keyword)
606 CALL keyword_release(keyword)
607
608 CALL keyword_create(keyword, __location__, name="K", &
609 description="Defines the force constant of the potential", &
610 usage="K {real}", type_of_var=real_t, &
611 n_var=1, unit_str="hartree*rad^-2")
612 CALL section_add_keyword(section, keyword)
613 CALL keyword_release(keyword)
614
615 CALL keyword_create(keyword, __location__, name="PHI0", &
616 description="Defines the phase of the potential.", &
617 usage="PHI0 {real}", type_of_var=real_t, &
618 n_var=1, unit_str="rad")
619 CALL section_add_keyword(section, keyword)
620 CALL keyword_release(keyword)
621
622 END SUBROUTINE create_opbend_section
623
624! **************************************************************************************************
625!> \brief This section specifies the bend of the MM atoms
626!> \param section the section to create
627!> \author teo
628! **************************************************************************************************
629 SUBROUTINE create_bend_section(section)
630 TYPE(section_type), POINTER :: section
631
632 TYPE(keyword_type), POINTER :: keyword
633 TYPE(section_type), POINTER :: subsection
634
635 cpassert(.NOT. ASSOCIATED(section))
636 CALL section_create(section, __location__, name="BEND", &
637 description="Specifies the bend potential of the MM system.", &
638 n_keywords=11, n_subsections=1, repeats=.true.)
639
640 NULLIFY (keyword, subsection)
641
642 CALL keyword_create(keyword, __location__, name="ATOMS", &
643 description="Defines the atomic kinds involved in the bend.", &
644 usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
645 n_var=3)
646 CALL section_add_keyword(section, keyword)
647 CALL keyword_release(keyword)
648
649 CALL keyword_create( &
650 keyword, __location__, name="KIND", &
651 description="Define the kind of bend potential", &
652 usage="KIND HARMONIC", &
653 enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
654 "LEGENDRE"), &
655 enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
656 "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657 "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
658 "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
659 "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
660 "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
661 "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
662 " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
663 "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
664 " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
665 " KBS32*(R32-R032)*(THETA-THETA0)", &
666 "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
667 enum_i_vals=[do_ff_harmonic, &
668 do_ff_charmm, &
669 do_ff_amber, &
670 do_ff_g87, &
671 do_ff_g96, &
672 do_ff_cubic, &
673 do_ff_mixed_bend_stretch, &
674 do_ff_mm3, &
675 do_ff_legendre], &
676 default_i_val=do_ff_charmm)
677 CALL section_add_keyword(section, keyword)
678 CALL keyword_release(keyword)
679
680 CALL keyword_create(keyword, __location__, name="K", &
681 description="Defines the force constant of the potential", &
682 usage="K {real}", type_of_var=real_t, &
683 n_var=1, unit_str="hartree*rad^-2")
684 CALL section_add_keyword(section, keyword)
685 CALL keyword_release(keyword)
686
687 CALL keyword_create(keyword, __location__, name="CB", &
688 description="Defines the the cubic force constant of the bend", &
689 usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
690 n_var=1, unit_str="rad^-1")
691 CALL section_add_keyword(section, keyword)
692 CALL keyword_release(keyword)
693
694 CALL keyword_create(keyword, __location__, name="R012", &
695 description="Mixed bend stretch parameter", &
696 usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
697 n_var=1, unit_str="bohr")
698 CALL section_add_keyword(section, keyword)
699 CALL keyword_release(keyword)
700 CALL keyword_create(keyword, __location__, name="R032", &
701 description="Mixed bend stretch parameter", &
702 usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
703 n_var=1, unit_str="bohr")
704 CALL section_add_keyword(section, keyword)
705 CALL keyword_release(keyword)
706 CALL keyword_create(keyword, __location__, name="KBS12", &
707 description="Mixed bend stretch parameter", &
708 usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
709 n_var=1, unit_str="hartree*bohr^-1*rad^-1")
710 CALL section_add_keyword(section, keyword)
711 CALL keyword_release(keyword)
712 CALL keyword_create(keyword, __location__, name="KBS32", &
713 description="Mixed bend stretch parameter", &
714 usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
715 n_var=1, unit_str="hartree*bohr^-1*rad^-1")
716 CALL section_add_keyword(section, keyword)
717 CALL keyword_release(keyword)
718 CALL keyword_create(keyword, __location__, name="KSS", &
719 description="Mixed bend stretch parameter", &
720 usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
721 n_var=1, unit_str="hartree*bohr^-2")
722 CALL section_add_keyword(section, keyword)
723 CALL keyword_release(keyword)
724
725 CALL keyword_create(keyword, __location__, name="THETA0", &
726 description="Defines the equilibrium angle.", &
727 usage="THETA0 {real}", type_of_var=real_t, &
728 n_var=1, unit_str='rad')
729 CALL section_add_keyword(section, keyword)
730 CALL keyword_release(keyword)
731
732 CALL keyword_create(keyword, __location__, name="LEGENDRE", &
733 description="Specifies the coefficients for the legendre"// &
734 " expansion of the bending potential."// &
735 " 'THETA0' and 'K' are not used, but need to be specified."// &
736 " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
737 default_r_val=0.0d0, type_of_var=real_t, &
738 n_var=-1, unit_str="hartree")
739 CALL section_add_keyword(section, keyword)
740 CALL keyword_release(keyword)
741
742 ! Create the Urey-Bradley section
743 CALL create_bond_section(subsection, "UB")
744 CALL section_add_subsection(section, subsection)
745 CALL section_release(subsection)
746
747 END SUBROUTINE create_bend_section
748
749! **************************************************************************************************
750!> \brief This section specifies the bond of the MM atoms
751!> \param section the section to create
752!> \param label ...
753!> \author teo
754! **************************************************************************************************
755 SUBROUTINE create_bond_section(section, label)
756 TYPE(section_type), POINTER :: section
757 CHARACTER(LEN=*), INTENT(IN) :: label
758
759 CHARACTER(LEN=default_string_length) :: tag
760 TYPE(keyword_type), POINTER :: keyword
761
762 cpassert(.NOT. ASSOCIATED(section))
763 NULLIFY (keyword)
764
765 IF (trim(label) == "UB") THEN
766 tag = " Urey-Bradley "
767 CALL section_create(section, __location__, name=trim(label), &
768 description="Specifies the Urey-Bradley potential between the external atoms"// &
769 " defining the angle", &
770 n_keywords=1, n_subsections=0, repeats=.false.)
771
772 ELSE
773 tag = " Bond "
774 CALL section_create(section, __location__, name=trim(label), &
775 description="Specifies the bond potential", &
776 n_keywords=1, n_subsections=0, repeats=.true.)
777
778 CALL keyword_create(keyword, __location__, name="ATOMS", &
779 description="Defines the atomic kinds involved in the bond.", &
780 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
781 n_var=2)
782 CALL section_add_keyword(section, keyword)
783 CALL keyword_release(keyword)
784 END IF
785
786 CALL keyword_create(keyword, __location__, name="KIND", &
787 description="Define the kind of"//trim(tag)//"potential.", &
788 usage="KIND HARMONIC", &
789 enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
790 "MORSE", "CUBIC", "FUES"), &
791 enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
792 "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793 "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
794 "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
795 "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
796 "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
797 "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
798 "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
799 "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
800 enum_i_vals=[do_ff_harmonic, &
801 do_ff_charmm, &
802 do_ff_amber, &
803 do_ff_g87, &
804 do_ff_g96, &
805 do_ff_quartic, &
806 do_ff_morse, &
807 do_ff_cubic, &
808 do_ff_fues], &
809 default_i_val=do_ff_charmm)
810 CALL section_add_keyword(section, keyword)
811 CALL keyword_release(keyword)
812
813 CALL keyword_create(keyword, __location__, name="K", &
814 description="Defines the force constant of the potential. "// &
815 "For MORSE potentials 2 numbers are expected. "// &
816 "For QUARTIC potentials 3 numbers are expected.", &
817 usage="K {real}", type_of_var=real_t, &
818 n_var=-1, unit_str="internal_cp2k")
819 CALL section_add_keyword(section, keyword)
820 CALL keyword_release(keyword)
821
822 CALL keyword_create(keyword, __location__, name="CS", &
823 description="Defines the cubic stretch term.", &
824 usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
825 n_var=1, unit_str="bohr^-1")
826 CALL section_add_keyword(section, keyword)
827 CALL keyword_release(keyword)
828
829 CALL keyword_create(keyword, __location__, name="R0", &
830 description="Defines the equilibrium distance.", &
831 usage="R0 {real}", type_of_var=real_t, &
832 n_var=1, unit_str="bohr")
833 CALL section_add_keyword(section, keyword)
834 CALL keyword_release(keyword)
835
836 END SUBROUTINE create_bond_section
837
838! **************************************************************************************************
839!> \brief This section specifies the charge of the MM atoms
840!> \param section the section to create
841!> \author teo
842! **************************************************************************************************
843 SUBROUTINE create_charges_section(section)
844 TYPE(section_type), POINTER :: section
845
846 TYPE(keyword_type), POINTER :: keyword
847
848 cpassert(.NOT. ASSOCIATED(section))
849 CALL section_create(section, __location__, name="charges", &
850 description="Allow to specify an array of classical charges, thus avoiding the"// &
851 " packing and permitting the usage of different charges for same atomic types.", &
852 n_keywords=1, n_subsections=0, repeats=.false.)
853
854 NULLIFY (keyword)
855 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
856 description="Value of the charge for the individual atom. Order MUST reflect"// &
857 " the one specified for the geometry.", repeats=.true., usage="{Real}", &
858 type_of_var=real_t)
859 CALL section_add_keyword(section, keyword)
860 CALL keyword_release(keyword)
861
862 END SUBROUTINE create_charges_section
863
864! **************************************************************************************************
865!> \brief This section specifies the charge of the MM atoms
866!> \param section the section to create
867!> \author teo
868! **************************************************************************************************
869 SUBROUTINE create_charge_section(section)
870 TYPE(section_type), POINTER :: section
871
872 TYPE(keyword_type), POINTER :: keyword
873
874 cpassert(.NOT. ASSOCIATED(section))
875 CALL section_create(section, __location__, name="charge", &
876 description="This section specifies the charge of the MM atoms", &
877 n_keywords=1, n_subsections=0, repeats=.true.)
878
879 NULLIFY (keyword)
880
881 CALL keyword_create(keyword, __location__, name="ATOM", &
882 description="Defines the atomic kind of the charge.", &
883 usage="ATOM {KIND1}", type_of_var=char_t, &
884 n_var=1)
885 CALL section_add_keyword(section, keyword)
886 CALL keyword_release(keyword)
887
888 CALL keyword_create(keyword, __location__, name="CHARGE", &
889 description="Defines the charge of the MM atom in electron charge unit.", &
890 usage="CHARGE {real}", type_of_var=real_t, &
891 n_var=1)
892 CALL section_add_keyword(section, keyword)
893 CALL keyword_release(keyword)
894
895 END SUBROUTINE create_charge_section
896
897! **************************************************************************************************
898!> \brief This section specifies the isotropic polarizability of the MM atoms
899!> \param section the section to create
900!> \author Marcel Baer
901! **************************************************************************************************
902 SUBROUTINE create_quadrupole_section(section)
903 TYPE(section_type), POINTER :: section
904
905 TYPE(keyword_type), POINTER :: keyword
906
907 cpassert(.NOT. ASSOCIATED(section))
908 CALL section_create( &
909 section, __location__, name="QUADRUPOLE", &
910 description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
911 "Needs KEYWORD POL_SCF in POISSON secton", &
912 n_keywords=1, n_subsections=0, repeats=.true.)
913
914 NULLIFY (keyword)
915
916 CALL keyword_create(keyword, __location__, name="ATOM", &
917 description="Defines the atomic kind of the SCF quadrupole.", &
918 usage="ATOM {KIND1}", type_of_var=char_t, &
919 n_var=1)
920 CALL section_add_keyword(section, keyword)
921 CALL keyword_release(keyword)
922
923 CALL keyword_create(keyword, __location__, name="CPOL", &
924 description="Defines the isotropic polarizability of the MM atom.", &
925 usage="CPOL {real}", type_of_var=real_t, &
926 n_var=1, unit_str='internal_cp2k')
927 CALL section_add_keyword(section, keyword)
928 CALL keyword_release(keyword)
929
930 END SUBROUTINE create_quadrupole_section
931
932! **************************************************************************************************
933!> \brief This section specifies the isotropic polarizability of the MM atoms
934!> \param section the section to create
935!> \author Marcel Baer
936! **************************************************************************************************
937 SUBROUTINE create_dipole_section(section)
938 TYPE(section_type), POINTER :: section
939
940 TYPE(keyword_type), POINTER :: keyword
941 TYPE(section_type), POINTER :: subsection
942
943 cpassert(.NOT. ASSOCIATED(section))
944 CALL section_create(section, __location__, name="DIPOLE", &
945 description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
946 "Needs KEYWORD POL_SCF in POISSON secton", &
947 n_keywords=1, n_subsections=1, repeats=.true.)
948
949 NULLIFY (subsection, keyword)
950
951 CALL keyword_create(keyword, __location__, name="ATOM", &
952 description="Defines the atomic kind of the SCF dipole.", &
953 usage="ATOM {KIND1}", type_of_var=char_t, &
954 n_var=1)
955 CALL section_add_keyword(section, keyword)
956 CALL keyword_release(keyword)
957
958 CALL keyword_create(keyword, __location__, name="APOL", &
959 description="Defines the isotropic polarizability of the MM atom.", &
960 usage="APOL {real}", type_of_var=real_t, &
961 n_var=1, unit_str='angstrom^3')
962 CALL section_add_keyword(section, keyword)
963 CALL keyword_release(keyword)
964
965 CALL create_damping_section(subsection)
966 CALL section_add_subsection(section, subsection)
967 CALL section_release(subsection)
968 END SUBROUTINE create_dipole_section
969
970! **************************************************************************************************
971!> \brief This section specifies the idamping parameters for polarizable atoms
972!> \param section the section to create
973!> \author Rodolphe Vuilleumier
974! **************************************************************************************************
975 SUBROUTINE create_damping_section(section)
976 TYPE(section_type), POINTER :: section
977
978 TYPE(keyword_type), POINTER :: keyword
979
980 cpassert(.NOT. ASSOCIATED(section))
981 CALL section_create(section, __location__, name="DAMPING", &
982 description="This section specifies optional electric field damping for the polarizable atoms. ", &
983 n_keywords=4, n_subsections=0, repeats=.true.)
984
985 NULLIFY (keyword)
986
987 CALL keyword_create(keyword, __location__, name="ATOM", &
988 description="Defines the atomic kind for this damping function.", &
989 usage="ATOM {KIND1}", type_of_var=char_t, &
990 n_var=1)
991 CALL section_add_keyword(section, keyword)
992 CALL keyword_release(keyword)
993
994 CALL keyword_create(keyword, __location__, name="TYPE", &
995 description="Defines the damping type.", &
996 usage="TYPE {string}", type_of_var=char_t, &
997 n_var=1, default_c_val="TANG-TOENNIES")
998 CALL section_add_keyword(section, keyword)
999 CALL keyword_release(keyword)
1000
1001 CALL keyword_create(keyword, __location__, name="ORDER", &
1002 description="Defines the order for this damping.", &
1003 usage="ORDER {integer}", type_of_var=integer_t, &
1004 n_var=1, default_i_val=3)
1005 CALL section_add_keyword(section, keyword)
1006 CALL keyword_release(keyword)
1007
1008 CALL keyword_create(keyword, __location__, name="BIJ", &
1009 description="Defines the BIJ parameter for this damping.", &
1010 usage="BIJ {real}", type_of_var=real_t, &
1011 n_var=1, unit_str='angstrom^-1')
1012 CALL section_add_keyword(section, keyword)
1013 CALL keyword_release(keyword)
1014
1015 CALL keyword_create(keyword, __location__, name="CIJ", &
1016 description="Defines the CIJ parameter for this damping.", &
1017 usage="CIJ {real}", type_of_var=real_t, &
1018 n_var=1, unit_str='')
1019 CALL section_add_keyword(section, keyword)
1020 CALL keyword_release(keyword)
1021
1022 END SUBROUTINE create_damping_section
1023
1024! **************************************************************************************************
1025!> \brief This section specifies the charge of the MM atoms
1026!> \param section the section to create
1027!> \author teo
1028! **************************************************************************************************
1029 SUBROUTINE create_shell_section(section)
1030 TYPE(section_type), POINTER :: section
1031
1032 TYPE(keyword_type), POINTER :: keyword
1033
1034 cpassert(.NOT. ASSOCIATED(section))
1035 CALL section_create(section, __location__, name="SHELL", &
1036 description="This section specifies the parameters for shell-model potentials", &
1037 n_keywords=6, n_subsections=0, repeats=.true., &
1038 citations=[dick1958, mitchell1993, devynck2012])
1039
1040 NULLIFY (keyword)
1041
1042 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1043 description="The kind for which the shell potential parameters are given ", &
1044 usage="H", default_c_val="DEFAULT")
1045 CALL section_add_keyword(section, keyword)
1046 CALL keyword_release(keyword)
1047
1048 CALL keyword_create(keyword, __location__, name="CORE_CHARGE", &
1049 variants=["CORE"], &
1050 description="Partial charge assigned to the core (electron charge units)", &
1051 usage="CORE_CHARGE {real}", &
1052 default_r_val=0.0_dp)
1053 CALL section_add_keyword(section, keyword)
1054 CALL keyword_release(keyword)
1055
1056 CALL keyword_create(keyword, __location__, name="SHELL_CHARGE", &
1057 variants=["SHELL"], &
1058 description="Partial charge assigned to the shell (electron charge units)", &
1059 usage="SHELL_CHARGE {real}", &
1060 default_r_val=0.0_dp)
1061 CALL section_add_keyword(section, keyword)
1062 CALL keyword_release(keyword)
1063
1064 CALL keyword_create(keyword, __location__, name="MASS_FRACTION", &
1065 variants=["MASS"], &
1066 description="Fraction of the mass of the atom to be assigned to the shell", &
1067 usage="MASS_FRACTION {real}", &
1068 default_r_val=0.1_dp)
1069 CALL section_add_keyword(section, keyword)
1070 CALL keyword_release(keyword)
1071
1072 CALL keyword_create(keyword, __location__, name="K2_SPRING", &
1073 variants=s2a("K2", "SPRING"), &
1074 description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1075 "binding a core-shell pair when a core-shell potential is employed.", &
1076 repeats=.false., &
1077 usage="K2_SPRING {real}", &
1078 default_r_val=-1.0_dp, &
1079 unit_str="hartree*bohr^-2")
1080 CALL section_add_keyword(section, keyword)
1081 CALL keyword_release(keyword)
1082
1083 CALL keyword_create(keyword, __location__, name="K4_SPRING", &
1084 variants=s2a("K4"), &
1085 description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1086 "binding a core-shell pair when a core-shell potential is employed. "// &
1087 "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1088 repeats=.false., &
1089 usage="K4_SPRING {real}", &
1090 default_r_val=0.0_dp, &
1091 unit_str="hartree*bohr^-4")
1092 CALL section_add_keyword(section, keyword)
1093 CALL keyword_release(keyword)
1094
1095 CALL keyword_create(keyword, __location__, name="MAX_DISTANCE", &
1096 description="Assign a maximum elongation of the spring, "// &
1097 "if negative no limit is imposed", &
1098 usage="MAX_DISTANCE 0.0", &
1099 default_r_val=-1.0_dp, &
1100 unit_str="angstrom")
1101 CALL section_add_keyword(section, keyword)
1102 CALL keyword_release(keyword)
1103
1104 CALL keyword_create(keyword, __location__, name="SHELL_CUTOFF", &
1105 description="Define a screening function to exclude some neighbors "// &
1106 "of the shell when electrostatic interaction are considered, "// &
1107 "if negative no screening is operated", &
1108 usage="SHELL_CUTOFF -1.0", &
1109 default_r_val=-1.0_dp, &
1110 unit_str="angstrom")
1111 CALL section_add_keyword(section, keyword)
1112 CALL keyword_release(keyword)
1113
1114 END SUBROUTINE create_shell_section
1115
1116! **************************************************************************************************
1117!> \brief This section specifies the input parameters for 1-4 NON-BONDED
1118!> Interactions
1119!> \param section the section to create
1120!> \author teo
1121! **************************************************************************************************
1122 SUBROUTINE create_nonbonded14_section(section)
1123 TYPE(section_type), POINTER :: section
1124
1125 TYPE(section_type), POINTER :: subsection
1126
1127 cpassert(.NOT. ASSOCIATED(section))
1128 CALL section_create(section, __location__, name="nonbonded14", &
1129 description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1130 n_keywords=1, n_subsections=0, repeats=.false.)
1131
1132 NULLIFY (subsection)
1133 CALL create_lj_section(subsection)
1134 CALL section_add_subsection(section, subsection)
1135 CALL section_release(subsection)
1136
1137 CALL create_williams_section(subsection)
1138 CALL section_add_subsection(section, subsection)
1139 CALL section_release(subsection)
1140
1141 CALL create_goodwin_section(subsection)
1142 CALL section_add_subsection(section, subsection)
1143 CALL section_release(subsection)
1144
1145 CALL create_genpot_section(subsection)
1146 CALL section_add_subsection(section, subsection)
1147 CALL section_release(subsection)
1148
1149 END SUBROUTINE create_nonbonded14_section
1150
1151! **************************************************************************************************
1152!> \brief This section specifies the input parameters for 1-4 NON-BONDED
1153!> Interactions
1154!> \param section the section to create
1155!> \author teo
1156! **************************************************************************************************
1157 SUBROUTINE create_nonbonded_section(section)
1158 TYPE(section_type), POINTER :: section
1159
1160 TYPE(section_type), POINTER :: subsection
1161
1162 cpassert(.NOT. ASSOCIATED(section))
1163 CALL section_create(section, __location__, name="nonbonded", &
1164 description="This section specifies the input parameters for NON-BONDED interactions.", &
1165 n_keywords=1, n_subsections=0, repeats=.false.)
1166
1167 NULLIFY (subsection)
1168 CALL create_lj_section(subsection)
1169 CALL section_add_subsection(section, subsection)
1170 CALL section_release(subsection)
1171
1172 CALL create_williams_section(subsection)
1173 CALL section_add_subsection(section, subsection)
1174 CALL section_release(subsection)
1175
1176 CALL create_eam_section(subsection)
1177 CALL section_add_subsection(section, subsection)
1178 CALL section_release(subsection)
1179
1180 CALL create_nequip_section(subsection)
1181 CALL section_add_subsection(section, subsection)
1182 CALL section_release(subsection)
1183
1184 CALL create_ace_section(subsection)
1185 CALL section_add_subsection(section, subsection)
1186 CALL section_release(subsection)
1187
1188 CALL create_mace_section(subsection)
1189 CALL section_add_subsection(section, subsection)
1190 CALL section_release(subsection)
1191
1192 CALL create_deepmd_section(subsection)
1193 CALL section_add_subsection(section, subsection)
1194 CALL section_release(subsection)
1195
1196 CALL create_goodwin_section(subsection)
1197 CALL section_add_subsection(section, subsection)
1198 CALL section_release(subsection)
1199
1200 CALL create_ipbv_section(subsection)
1201 CALL section_add_subsection(section, subsection)
1202 CALL section_release(subsection)
1203
1204 CALL create_bmhft_section(subsection)
1205 CALL section_add_subsection(section, subsection)
1206 CALL section_release(subsection)
1207
1208 CALL create_bmhftd_section(subsection)
1209 CALL section_add_subsection(section, subsection)
1210 CALL section_release(subsection)
1211
1212 CALL create_buck4r_section(subsection)
1213 CALL section_add_subsection(section, subsection)
1214 CALL section_release(subsection)
1215
1216 CALL create_buckmorse_section(subsection)
1217 CALL section_add_subsection(section, subsection)
1218 CALL section_release(subsection)
1219
1220 CALL create_genpot_section(subsection)
1221 CALL section_add_subsection(section, subsection)
1222 CALL section_release(subsection)
1223
1224 CALL create_tersoff_section(subsection)
1225 CALL section_add_subsection(section, subsection)
1226 CALL section_release(subsection)
1227
1228 CALL create_siepmann_section(subsection)
1229 CALL section_add_subsection(section, subsection)
1230 CALL section_release(subsection)
1231
1232 CALL create_gal_section(subsection)
1233 CALL section_add_subsection(section, subsection)
1234 CALL section_release(subsection)
1235
1236 CALL create_gal21_section(subsection)
1237 CALL section_add_subsection(section, subsection)
1238 CALL section_release(subsection)
1239
1240 CALL create_tabpot_section(subsection)
1241 CALL section_add_subsection(section, subsection)
1242 CALL section_release(subsection)
1243
1244 END SUBROUTINE create_nonbonded_section
1245
1246! **************************************************************************************************
1247!> \brief This section specifies the input parameters for generation of
1248!> neighbor lists
1249!> \param section the section to create
1250!> \author teo [07.2007] - Zurich University
1251! **************************************************************************************************
1252 SUBROUTINE create_neighbor_lists_section(section)
1253 TYPE(section_type), POINTER :: section
1254
1255 TYPE(keyword_type), POINTER :: keyword
1256
1257 NULLIFY (keyword)
1258 cpassert(.NOT. ASSOCIATED(section))
1259 CALL section_create(section, __location__, name="neighbor_lists", &
1260 description="This section specifies the input parameters for the construction of"// &
1261 " neighbor lists.", &
1262 n_keywords=1, n_subsections=0, repeats=.false.)
1263
1264 CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
1265 description="Defines the Verlet Skin for the generation of the neighbor lists", &
1266 usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1267 unit_str="angstrom"), &
1268 unit_str="angstrom")
1269 CALL section_add_keyword(section, keyword)
1270 CALL keyword_release(keyword)
1271
1272 CALL keyword_create(keyword, __location__, name="neighbor_lists_from_scratch", &
1273 description="This keyword enables the building of the neighbouring list from scratch.", &
1274 usage="neighbor_lists_from_scratch logical", &
1275 default_l_val=.false., lone_keyword_l_val=.true.)
1276 CALL section_add_keyword(section, keyword)
1277 CALL keyword_release(keyword)
1278
1279 CALL keyword_create(keyword, __location__, name="GEO_CHECK", &
1280 description="This keyword enables the check that two atoms are never below the minimum"// &
1281 " value used to construct the splines during the construction of the neighbouring list."// &
1282 " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1283 " value of the radius used to generate the splines.", &
1284 usage="GEO_CHECK", &
1285 default_l_val=.true., lone_keyword_l_val=.true.)
1286 CALL section_add_keyword(section, keyword)
1287 CALL keyword_release(keyword)
1288
1289 END SUBROUTINE create_neighbor_lists_section
1290
1291! **************************************************************************************************
1292!> \brief This section specifies the input parameters for a generic potential form
1293!> \param section the section to create
1294!> \author teo
1295! **************************************************************************************************
1296 SUBROUTINE create_genpot_section(section)
1297 TYPE(section_type), POINTER :: section
1298
1299 TYPE(keyword_type), POINTER :: keyword
1300
1301 cpassert(.NOT. ASSOCIATED(section))
1302 CALL section_create(section, __location__, name="GENPOT", &
1303 description="This section specifies the input parameters for a generic potential type. "// &
1304 docf(), &
1305 n_keywords=1, n_subsections=0, repeats=.true.)
1306
1307 NULLIFY (keyword)
1308
1309 CALL keyword_create(keyword, __location__, name="ATOMS", &
1310 description="Defines the atomic kind involved in the generic potential", &
1311 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1312 n_var=2)
1313 CALL section_add_keyword(section, keyword)
1314 CALL keyword_release(keyword)
1315
1316 CALL keyword_create(keyword, __location__, name="FUNCTION", &
1317 description="Specifies the functional form in mathematical notation.", &
1318 usage="FUNCTION a\*EXP(-b\*x^2)/x+D\*log10(x)", type_of_var=lchar_t, &
1319 n_var=1)
1320 CALL section_add_keyword(section, keyword)
1321 CALL keyword_release(keyword)
1322
1323 CALL keyword_create(keyword, __location__, name="VARIABLES", &
1324 description="Defines the variable of the functional form.", &
1325 usage="VARIABLES x", type_of_var=char_t, &
1326 n_var=-1)
1327 CALL section_add_keyword(section, keyword)
1328 CALL keyword_release(keyword)
1329
1330 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1331 description="Defines the parameters of the functional form", &
1332 usage="PARAMETERS a b D", type_of_var=char_t, &
1333 n_var=-1, repeats=.true.)
1334 CALL section_add_keyword(section, keyword)
1335 CALL keyword_release(keyword)
1336
1337 CALL keyword_create(keyword, __location__, name="VALUES", &
1338 description="Defines the values of parameter of the functional form", &
1339 usage="VALUES ", type_of_var=real_t, &
1340 n_var=-1, repeats=.true., unit_str="internal_cp2k")
1341 CALL section_add_keyword(section, keyword)
1342 CALL keyword_release(keyword)
1343
1344 CALL keyword_create(keyword, __location__, name="UNITS", &
1345 description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1346 "It is assumed that the corresponding parameter value is specified in this unit.", &
1347 usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1348 n_var=-1, repeats=.true.)
1349 CALL section_add_keyword(section, keyword)
1350 CALL keyword_release(keyword)
1351
1352 CALL keyword_create(keyword, __location__, name="RCUT", &
1353 description="Defines the cutoff parameter of the generic potential", &
1354 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1355 unit_str="angstrom"), &
1356 unit_str="angstrom")
1357 CALL section_add_keyword(section, keyword)
1358 CALL keyword_release(keyword)
1359
1360 CALL keyword_create(keyword, __location__, name="RMIN", &
1361 description="Defines the lower bound of the potential. If not set the range is the"// &
1362 " full range generate by the spline", usage="RMIN {real}", &
1363 type_of_var=real_t, unit_str="angstrom")
1364 CALL section_add_keyword(section, keyword)
1365 CALL keyword_release(keyword)
1366
1367 CALL keyword_create(keyword, __location__, name="RMAX", &
1368 description="Defines the upper bound of the potential. If not set the range is the"// &
1369 " full range generate by the spline", usage="RMAX {real}", &
1370 type_of_var=real_t, unit_str="angstrom")
1371 CALL section_add_keyword(section, keyword)
1372 CALL keyword_release(keyword)
1373
1374 END SUBROUTINE create_genpot_section
1375
1376! **************************************************************************************************
1377!> \brief This section specifies the input parameters for EAM potential type
1378!> \param section the section to create
1379!> \author teo
1380! **************************************************************************************************
1381 SUBROUTINE create_eam_section(section)
1382 TYPE(section_type), POINTER :: section
1383
1384 TYPE(keyword_type), POINTER :: keyword
1385
1386 cpassert(.NOT. ASSOCIATED(section))
1387 CALL section_create(section, __location__, name="EAM", &
1388 description="This section specifies the input parameters for EAM potential type.", &
1389 citations=[foiles1986], n_keywords=1, n_subsections=0, repeats=.true.)
1390
1391 NULLIFY (keyword)
1392
1393 CALL keyword_create(keyword, __location__, name="ATOMS", &
1394 description="Defines the atomic kind involved in the nonbond potential", &
1395 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1396 n_var=2)
1397 CALL section_add_keyword(section, keyword)
1398 CALL keyword_release(keyword)
1399
1400 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1401 variants=["PARMFILE"], &
1402 description="Specifies the filename that contains the tabulated EAM potential. "// &
1403 "File structure: the first line of the potential file contains a title. "// &
1404 "The second line contains: atomic number, mass and lattice constant. "// &
1405 "These information are parsed but not used in CP2K. The third line contains: "// &
1406 "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1407 "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1408 "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1409 "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1410 "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1411 "and its derivative [ev*au_c^-1].", &
1412 usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1413 CALL section_add_keyword(section, keyword)
1414 CALL keyword_release(keyword)
1415
1416 END SUBROUTINE create_eam_section
1417
1418! **************************************************************************************************
1419!> \brief This section specifies the input parameters for NEQUIP potential type
1420!> \param section the section to create
1421!> \author teo
1422! **************************************************************************************************
1423 SUBROUTINE create_nequip_section(section)
1424 TYPE(section_type), POINTER :: section
1425
1426 TYPE(keyword_type), POINTER :: keyword
1427
1428 cpassert(.NOT. ASSOCIATED(section))
1429 CALL section_create(section, __location__, name="NEQUIP", &
1430 description="This section specifies the input parameters for NEQUIP potential type "// &
1431 "based on equivariant neural networks, and for ALLEGRO, a local large-scale variant. "// &
1432 "Note: To enable the prediction of stress, along with energies and forces, the keyword "// &
1433 "StressForceOutput must be included in the nequip config *.yaml file used to train the "// &
1434 "model, regardless of whether the model has been trained on the stress. "// &
1435 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1436 citations=[batzner2022, musaelian2023, tan2025], n_keywords=1, n_subsections=0, repeats=.false.)
1437
1438 NULLIFY (keyword)
1439
1440 CALL keyword_create(keyword, __location__, name="ATOMS", &
1441 description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1442 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1443 "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1444 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1445 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1446 n_var=-1)
1447 CALL section_add_keyword(section, keyword)
1448 CALL keyword_release(keyword)
1449
1450 CALL keyword_create(keyword, __location__, name="MODEL_TYPE", &
1451 variants=["MODEL"], &
1452 description="Specifies the type of model used. Allowed values are NEQUIP or ALLEGRO.", &
1453 usage="MODEL_TYPE {NEQUIP}", default_lc_val=" ")
1454 CALL section_add_keyword(section, keyword)
1455 CALL keyword_release(keyword)
1456
1457 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1458 variants=["MODEL_FILE_NAME"], &
1459 description="Specifies the filename that contains the NEQUIP model.", &
1460 usage="POT_FILE_NAME {FILENAME}", default_lc_val=" ")
1461 CALL section_add_keyword(section, keyword)
1462 CALL keyword_release(keyword)
1463
1464 CALL keyword_create(keyword, __location__, name="UNIT_LENGTH", &
1465 description="Units of length in the NEQUIP model.pth file. "// &
1466 "The units of positions, cell, energies and forces must be self-consistent: "// &
1467 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1468 usage="UNIT_LENGTH angstrom", default_c_val="angstrom")
1469 CALL section_add_keyword(section, keyword)
1470 CALL keyword_release(keyword)
1471
1472 CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1473 description="Units of energy in the NEQUIP model.pth file. "// &
1474 "The units of positions, energies and forces must be self-consistent: "// &
1475 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1476 usage="UNIT_ENERGY hartree", default_c_val="eV")
1477 CALL section_add_keyword(section, keyword)
1478 CALL keyword_release(keyword)
1479
1480 CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1481 description="Units of the forces in the NEQUIP model.pth file. "// &
1482 "The units of positions, energies and forces must be self-consistent: "// &
1483 "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1484 usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1485 CALL section_add_keyword(section, keyword)
1486 CALL keyword_release(keyword)
1487
1488 END SUBROUTINE create_nequip_section
1489
1490! **************************************************************************************************
1491!> \brief This section specifies the input parameters for MACE potential type
1492!> \param section the section to create
1493!> \author Xinyue Sun
1494! **************************************************************************************************
1495 SUBROUTINE create_mace_section(section)
1496 TYPE(section_type), POINTER :: section
1497
1498 TYPE(keyword_type), POINTER :: keyword
1499
1500 cpassert(.NOT. ASSOCIATED(section))
1501 CALL section_create(section, __location__, name="MACE", &
1502 description="This section specifies the input parameters for MACE potential type, "// &
1503 "a higher-order equivariant message-passing neural network. "// &
1504 "The MACE model must be exported to a TorchScript file that takes a single "// &
1505 "dictionary argument (see the create_cp2k_model.py helper). "// &
1506 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1507 citations=[batatia2022], n_keywords=1, n_subsections=0, repeats=.false.)
1508
1509 NULLIFY (keyword)
1510
1511 CALL keyword_create(keyword, __location__, name="ATOMS", &
1512 description="Defines the atomic kinds involved in the MACE potential. "// &
1513 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1514 "to MACE atom types is correct. This mapping should also be consistent for the "// &
1515 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1516 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1517 n_var=-1)
1518 CALL section_add_keyword(section, keyword)
1519 CALL keyword_release(keyword)
1520
1521 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1522 variants=["MODEL_FILE_NAME"], &
1523 description="Specifies the filename that contains the exported MACE model. "// &
1524 "MACE models use standardized units (Angstrom for length, eV for energy, "// &
1525 "eV/Angstrom for forces), so no unit keywords are required.", &
1526 usage="POT_FILE_NAME {FILENAME}", default_lc_val=" ")
1527 CALL section_add_keyword(section, keyword)
1528 CALL keyword_release(keyword)
1529
1530 END SUBROUTINE create_mace_section
1531
1532! **************************************************************************************************
1533!> \brief This section specifies the input parameters for ACE potential type
1534!> \param section the section to create
1535!> \author
1536! **************************************************************************************************
1537 SUBROUTINE create_ace_section(section)
1538 TYPE(section_type), POINTER :: section
1539
1540 TYPE(keyword_type), POINTER :: keyword
1541
1542 CALL section_create(section, __location__, name="ACE", &
1543 description="This section specifies the input parameters for Atomic Cluster Expansion type. "// &
1544 "Mainly intended for accurate representation of "// &
1545 "potential energy surfaces. "// &
1546 "Requires linking with ACE library from "// &
1547 "<a href=""https://github.com/ICAMS/lammps-user-pace"" "// &
1548 "target=""_blank"">https://github.com/ICAMS/lammps-user-pace</a> .", &
1549 citations=[drautz2019, lysogorskiy2021, bochkarev2024], &
1550 n_keywords=1, n_subsections=0, repeats=.false.)
1551 NULLIFY (keyword)
1552
1553 CALL keyword_create(keyword, __location__, name="ATOMS", &
1554 description="Defines the atomic species. "// &
1555 "Provide a list of each element, "// &
1556 "making sure that the mapping from the ATOMS list to ACE atom types is correct.", &
1557 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1558 n_var=-1)
1559 CALL section_add_keyword(section, keyword)
1560 CALL keyword_release(keyword)
1561 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1562 variants=["PARMFILE"], &
1563 description="Specifies the filename that contains the ACE potential parameters.", &
1564 usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml")
1565 CALL section_add_keyword(section, keyword)
1566 CALL keyword_release(keyword)
1567 END SUBROUTINE create_ace_section
1568
1569! **************************************************************************************************
1570!> \brief This section specifies the input parameters for DEEPMD potential type
1571!> \param section the section to create
1572!> \author ybzhuang
1573! **************************************************************************************************
1574 SUBROUTINE create_deepmd_section(section)
1575 TYPE(section_type), POINTER :: section
1576
1577 TYPE(keyword_type), POINTER :: keyword
1578
1579 CALL section_create(section, __location__, name="DEEPMD", &
1580 description="This section specifies the input parameters for Deep Potential type. "// &
1581 "Mainly intended for things like neural network to DFT "// &
1582 "to achieve correlated-wavefunction-like accuracy. "// &
1583 "Requires linking with DeePMD-kit library from "// &
1584 "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1585 "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1586 citations=[wang2018, zeng2023], n_keywords=1, n_subsections=0, repeats=.false.)
1587 NULLIFY (keyword)
1588 CALL keyword_create(keyword, __location__, name="ATOMS", &
1589 description="Defines the atomic kinds involved in the Deep Potential. "// &
1590 "Provide a list of each element, "// &
1591 "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1592 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1593 n_var=-1)
1594 CALL section_add_keyword(section, keyword)
1595 CALL keyword_release(keyword)
1596 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1597 variants=["PARMFILE"], &
1598 description="Specifies the filename that contains the DeePMD-kit potential.", &
1599 usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1600 CALL section_add_keyword(section, keyword)
1601 CALL keyword_release(keyword)
1602 CALL keyword_create(keyword, __location__, name="ATOMS_DEEPMD_TYPE", &
1603 description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1604 "Provide a list of index, making sure that the mapping "// &
1605 "from the ATOMS list to DeePMD atom types is correct. ", &
1606 usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1607 "{TYPE INTEGER N}", type_of_var=integer_t, &
1608 n_var=-1)
1609 CALL section_add_keyword(section, keyword)
1610 CALL keyword_release(keyword)
1611 END SUBROUTINE create_deepmd_section
1612
1613! **************************************************************************************************
1614!> \brief This section specifies the input parameters for Lennard-Jones potential type
1615!> \param section the section to create
1616!> \author teo
1617! **************************************************************************************************
1618 SUBROUTINE create_lj_section(section)
1619 TYPE(section_type), POINTER :: section
1620
1621 TYPE(keyword_type), POINTER :: keyword
1622
1623 cpassert(.NOT. ASSOCIATED(section))
1624 CALL section_create(section, __location__, name="lennard-jones", &
1625 description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1626 "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1627 n_keywords=1, n_subsections=0, repeats=.true.)
1628
1629 NULLIFY (keyword)
1630
1631 CALL keyword_create(keyword, __location__, name="ATOMS", &
1632 description="Defines the atomic kind involved in the nonbond potential", &
1633 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1634 n_var=2)
1635 CALL section_add_keyword(section, keyword)
1636 CALL keyword_release(keyword)
1637
1638 CALL keyword_create(keyword, __location__, name="EPSILON", &
1639 description="Defines the EPSILON parameter of the LJ potential", &
1640 usage="EPSILON {real}", type_of_var=real_t, &
1641 n_var=1, unit_str="K_e")
1642 CALL section_add_keyword(section, keyword)
1643 CALL keyword_release(keyword)
1644
1645 CALL keyword_create(keyword, __location__, name="SIGMA", &
1646 description="Defines the SIGMA parameter of the LJ potential", &
1647 usage="SIGMA {real}", type_of_var=real_t, &
1648 n_var=1, unit_str="angstrom")
1649 CALL section_add_keyword(section, keyword)
1650 CALL keyword_release(keyword)
1651
1652 CALL keyword_create(keyword, __location__, name="RCUT", &
1653 description="Defines the cutoff parameter of the LJ potential", &
1654 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1655 unit_str="angstrom"), &
1656 unit_str="angstrom")
1657 CALL section_add_keyword(section, keyword)
1658 CALL keyword_release(keyword)
1659
1660 CALL keyword_create(keyword, __location__, name="RMIN", &
1661 description="Defines the lower bound of the potential. If not set the range is the"// &
1662 " full range generate by the spline", usage="RMIN {real}", &
1663 type_of_var=real_t, unit_str="angstrom")
1664 CALL section_add_keyword(section, keyword)
1665 CALL keyword_release(keyword)
1666
1667 CALL keyword_create(keyword, __location__, name="RMAX", &
1668 description="Defines the upper bound of the potential. If not set the range is the"// &
1669 " full range generate by the spline", usage="RMAX {real}", &
1670 type_of_var=real_t, unit_str="angstrom")
1671 CALL section_add_keyword(section, keyword)
1672 CALL keyword_release(keyword)
1673
1674 END SUBROUTINE create_lj_section
1675
1676! **************************************************************************************************
1677!> \brief This section specifies the input parameters for Williams potential type
1678!> \param section the section to create
1679!> \author teo
1680! **************************************************************************************************
1681 SUBROUTINE create_williams_section(section)
1682 TYPE(section_type), POINTER :: section
1683
1684 TYPE(keyword_type), POINTER :: keyword
1685
1686 cpassert(.NOT. ASSOCIATED(section))
1687 CALL section_create(section, __location__, name="williams", &
1688 description="This section specifies the input parameters for WILLIAMS potential type. "// &
1689 "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1690 n_keywords=1, n_subsections=0, repeats=.true.)
1691
1692 NULLIFY (keyword)
1693
1694 CALL keyword_create(keyword, __location__, name="ATOMS", &
1695 description="Defines the atomic kind involved in the nonbond potential", &
1696 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1697 n_var=2)
1698 CALL section_add_keyword(section, keyword)
1699 CALL keyword_release(keyword)
1700
1701 CALL keyword_create(keyword, __location__, name="A", &
1702 description="Defines the A parameter of the Williams potential", &
1703 usage="A {real}", type_of_var=real_t, &
1704 n_var=1, unit_str="K_e")
1705 CALL section_add_keyword(section, keyword)
1706 CALL keyword_release(keyword)
1707
1708 CALL keyword_create(keyword, __location__, name="B", &
1709 description="Defines the B parameter of the Williams potential", &
1710 usage="B {real}", type_of_var=real_t, &
1711 n_var=1, unit_str="angstrom^-1")
1712 CALL section_add_keyword(section, keyword)
1713 CALL keyword_release(keyword)
1714
1715 CALL keyword_create(keyword, __location__, name="C", &
1716 description="Defines the C parameter of the Williams potential", &
1717 usage="C {real}", type_of_var=real_t, &
1718 n_var=1, unit_str="K_e*angstrom^6")
1719 CALL section_add_keyword(section, keyword)
1720 CALL keyword_release(keyword)
1721
1722 CALL keyword_create(keyword, __location__, name="RCUT", &
1723 description="Defines the cutoff parameter of the Williams potential", &
1724 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1725 unit_str="angstrom"), &
1726 unit_str="angstrom")
1727 CALL section_add_keyword(section, keyword)
1728 CALL keyword_release(keyword)
1729
1730 CALL keyword_create(keyword, __location__, name="RMIN", &
1731 description="Defines the lower bound of the potential. If not set the range is the"// &
1732 " full range generate by the spline", usage="RMIN {real}", &
1733 type_of_var=real_t, unit_str="angstrom")
1734 CALL section_add_keyword(section, keyword)
1735 CALL keyword_release(keyword)
1736
1737 CALL keyword_create(keyword, __location__, name="RMAX", &
1738 description="Defines the upper bound of the potential. If not set the range is the"// &
1739 " full range generate by the spline", usage="RMAX {real}", &
1740 type_of_var=real_t, unit_str="angstrom")
1741 CALL section_add_keyword(section, keyword)
1742 CALL keyword_release(keyword)
1743
1744 END SUBROUTINE create_williams_section
1745
1746! **************************************************************************************************
1747!> \brief This section specifies the input parameters for Goodwin potential type
1748!> \param section the section to create
1749!> \author teo
1750! **************************************************************************************************
1751 SUBROUTINE create_goodwin_section(section)
1752 TYPE(section_type), POINTER :: section
1753
1754 TYPE(keyword_type), POINTER :: keyword
1755
1756 cpassert(.NOT. ASSOCIATED(section))
1757 CALL section_create(section, __location__, name="goodwin", &
1758 description="This section specifies the input parameters for GOODWIN potential type. "// &
1759 "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1760 n_keywords=1, n_subsections=0, repeats=.true.)
1761
1762 NULLIFY (keyword)
1763 CALL keyword_create(keyword, __location__, name="ATOMS", &
1764 description="Defines the atomic kind involved in the nonbond potential", &
1765 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1766 n_var=2)
1767 CALL section_add_keyword(section, keyword)
1768 CALL keyword_release(keyword)
1769
1770 CALL keyword_create(keyword, __location__, name="VR0", &
1771 description="Defines the VR0 parameter of the Goodwin potential", &
1772 usage="VR0 {real}", type_of_var=real_t, &
1773 n_var=1, unit_str="K_e")
1774 CALL section_add_keyword(section, keyword)
1775 CALL keyword_release(keyword)
1776
1777 CALL keyword_create(keyword, __location__, name="D", &
1778 description="Defines the D parameter of the Goodwin potential", &
1779 usage="D {real}", type_of_var=real_t, &
1780 n_var=1, unit_str="angstrom")
1781 CALL section_add_keyword(section, keyword)
1782 CALL keyword_release(keyword)
1783
1784 CALL keyword_create(keyword, __location__, name="DC", &
1785 description="Defines the DC parameter of the Goodwin potential", &
1786 usage="DC {real}", type_of_var=real_t, &
1787 n_var=1, unit_str="angstrom")
1788 CALL section_add_keyword(section, keyword)
1789 CALL keyword_release(keyword)
1790
1791 CALL keyword_create(keyword, __location__, name="M", &
1792 description="Defines the M parameter of the Goodwin potential", &
1793 usage="M {real}", type_of_var=integer_t, &
1794 n_var=1)
1795 CALL section_add_keyword(section, keyword)
1796 CALL keyword_release(keyword)
1797
1798 CALL keyword_create(keyword, __location__, name="MC", &
1799 description="Defines the MC parameter of the Goodwin potential", &
1800 usage="MC {real}", type_of_var=integer_t, &
1801 n_var=1)
1802 CALL section_add_keyword(section, keyword)
1803 CALL keyword_release(keyword)
1804
1805 CALL keyword_create(keyword, __location__, name="RCUT", &
1806 description="Defines the cutoff parameter of the Goodwin potential", &
1807 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1808 unit_str="angstrom"), &
1809 unit_str="angstrom")
1810 CALL section_add_keyword(section, keyword)
1811 CALL keyword_release(keyword)
1812
1813 CALL keyword_create(keyword, __location__, name="RMIN", &
1814 description="Defines the lower bound of the potential. If not set the range is the"// &
1815 " full range generate by the spline", usage="RMIN {real}", &
1816 type_of_var=real_t, unit_str="angstrom")
1817 CALL section_add_keyword(section, keyword)
1818 CALL keyword_release(keyword)
1819
1820 CALL keyword_create(keyword, __location__, name="RMAX", &
1821 description="Defines the upper bound of the potential. If not set the range is the"// &
1822 " full range generate by the spline", usage="RMAX {real}", &
1823 type_of_var=real_t, unit_str="angstrom")
1824 CALL section_add_keyword(section, keyword)
1825 CALL keyword_release(keyword)
1826
1827 END SUBROUTINE create_goodwin_section
1828
1829! **************************************************************************************************
1830!> \brief This section specifies the input parameters for IPBV potential type
1831!> \param section the section to create
1832!> \author teo
1833! **************************************************************************************************
1834 SUBROUTINE create_ipbv_section(section)
1835 TYPE(section_type), POINTER :: section
1836
1837 TYPE(keyword_type), POINTER :: keyword
1838
1839 cpassert(.NOT. ASSOCIATED(section))
1840 CALL section_create(section, __location__, name="ipbv", &
1841 description="This section specifies the input parameters for IPBV potential type. "// &
1842 "Functional form: Implicit table function.", &
1843 n_keywords=1, n_subsections=0, repeats=.true.)
1844
1845 NULLIFY (keyword)
1846
1847 CALL keyword_create(keyword, __location__, name="ATOMS", &
1848 description="Defines the atomic kind involved in the IPBV nonbond potential", &
1849 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1850 n_var=2)
1851 CALL section_add_keyword(section, keyword)
1852 CALL keyword_release(keyword)
1853
1854 CALL keyword_create(keyword, __location__, name="RCUT", &
1855 description="Defines the cutoff parameter of the IPBV potential", &
1856 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1857 unit_str="angstrom"), &
1858 unit_str="angstrom")
1859 CALL section_add_keyword(section, keyword)
1860 CALL keyword_release(keyword)
1861
1862 CALL keyword_create(keyword, __location__, name="RMIN", &
1863 description="Defines the lower bound of the potential. If not set the range is the"// &
1864 " full range generate by the spline", usage="RMIN {real}", &
1865 type_of_var=real_t, unit_str="angstrom")
1866 CALL section_add_keyword(section, keyword)
1867 CALL keyword_release(keyword)
1868
1869 CALL keyword_create(keyword, __location__, name="RMAX", &
1870 description="Defines the upper bound of the potential. If not set the range is the"// &
1871 " full range generate by the spline", usage="RMAX {real}", &
1872 type_of_var=real_t, unit_str="angstrom")
1873 CALL section_add_keyword(section, keyword)
1874 CALL keyword_release(keyword)
1875
1876 END SUBROUTINE create_ipbv_section
1877
1878! **************************************************************************************************
1879!> \brief This section specifies the input parameters for BMHFT potential type
1880!> \param section the section to create
1881!> \author teo
1882! **************************************************************************************************
1883 SUBROUTINE create_bmhft_section(section)
1884 TYPE(section_type), POINTER :: section
1885
1886 TYPE(keyword_type), POINTER :: keyword
1887
1888 cpassert(.NOT. ASSOCIATED(section))
1889 CALL section_create(section, __location__, name="BMHFT", &
1890 description="This section specifies the input parameters for BMHFT potential type. "// &
1891 "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1892 "Values available inside cp2k only for the Na/Cl pair.", &
1893 citations=[tosi1964a, tosi1964b], n_keywords=1, n_subsections=0, repeats=.true.)
1894
1895 NULLIFY (keyword)
1896
1897 CALL keyword_create(keyword, __location__, name="ATOMS", &
1898 description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1899 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1900 n_var=2)
1901 CALL section_add_keyword(section, keyword)
1902 CALL keyword_release(keyword)
1903
1904 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
1905 description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1906 " at the moment only Na and Cl.", &
1907 usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1908 n_var=2)
1909 CALL section_add_keyword(section, keyword)
1910 CALL keyword_release(keyword)
1911
1912 CALL keyword_create(keyword, __location__, name="RCUT", &
1913 description="Defines the cutoff parameter of the BMHFT potential", &
1914 usage="RCUT {real}", default_r_val=7.8_dp, &
1915 unit_str="angstrom")
1916 CALL section_add_keyword(section, keyword)
1917 CALL keyword_release(keyword)
1918
1919 CALL keyword_create(keyword, __location__, name="A", &
1920 description="Defines the A parameter of the Fumi-Tosi Potential", &
1921 usage="A {real}", type_of_var=real_t, &
1922 n_var=1, unit_str="hartree")
1923 CALL section_add_keyword(section, keyword)
1924 CALL keyword_release(keyword)
1925
1926 CALL keyword_create(keyword, __location__, name="B", &
1927 description="Defines the B parameter of the Fumi-Tosi Potential", &
1928 usage="B {real}", type_of_var=real_t, &
1929 n_var=1, unit_str="angstrom^-1")
1930 CALL section_add_keyword(section, keyword)
1931 CALL keyword_release(keyword)
1932
1933 CALL keyword_create(keyword, __location__, name="C", &
1934 description="Defines the C parameter of the Fumi-Tosi Potential", &
1935 usage="C {real}", type_of_var=real_t, &
1936 n_var=1, unit_str="hartree*angstrom^6")
1937 CALL section_add_keyword(section, keyword)
1938 CALL keyword_release(keyword)
1939
1940 CALL keyword_create(keyword, __location__, name="D", &
1941 description="Defines the D parameter of the Fumi-Tosi Potential", &
1942 usage="D {real}", type_of_var=real_t, &
1943 n_var=1, unit_str="hartree*angstrom^8")
1944 CALL section_add_keyword(section, keyword)
1945 CALL keyword_release(keyword)
1946
1947 CALL keyword_create(keyword, __location__, name="RMIN", &
1948 description="Defines the lower bound of the potential. If not set the range is the"// &
1949 " full range generate by the spline", usage="RMIN {real}", &
1950 type_of_var=real_t, unit_str="angstrom")
1951 CALL section_add_keyword(section, keyword)
1952 CALL keyword_release(keyword)
1953
1954 CALL keyword_create(keyword, __location__, name="RMAX", &
1955 description="Defines the upper bound of the potential. If not set the range is the"// &
1956 " full range generate by the spline", usage="RMAX {real}", &
1957 type_of_var=real_t, unit_str="angstrom")
1958 CALL section_add_keyword(section, keyword)
1959 CALL keyword_release(keyword)
1960
1961 END SUBROUTINE create_bmhft_section
1962
1963! **************************************************************************************************
1964!> \brief This section specifies the input parameters for BMHFTD potential type
1965!> \param section the section to create
1966!> \par History
1967!> - Unused input keyword ORDER removed (18.10.2021, MK)
1968!> \author Mathieu Salanne 05.2010
1969! **************************************************************************************************
1970 SUBROUTINE create_bmhftd_section(section)
1971 TYPE(section_type), POINTER :: section
1972
1973 TYPE(keyword_type), POINTER :: keyword
1974
1975 cpassert(.NOT. ASSOCIATED(section))
1976 CALL section_create(section, __location__, name="BMHFTD", &
1977 description="This section specifies the input parameters for the BMHFTD potential type. "// &
1978 "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
1979 "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
1980 "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
1981 citations=[tosi1964a, tosi1964b], n_keywords=1, n_subsections=0, repeats=.true.)
1982
1983 NULLIFY (keyword)
1984
1985 CALL keyword_create(keyword, __location__, name="ATOMS", &
1986 description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
1987 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1988 n_var=2)
1989 CALL section_add_keyword(section, keyword)
1990 CALL keyword_release(keyword)
1991
1992 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
1993 description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
1994 " at the moment no species included.", &
1995 usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1996 n_var=2)
1997 CALL section_add_keyword(section, keyword)
1998 CALL keyword_release(keyword)
1999
2000 CALL keyword_create(keyword, __location__, name="RCUT", &
2001 description="Defines the cutoff parameter of the BMHFTD potential", &
2002 usage="RCUT {real}", default_r_val=7.8_dp, &
2003 unit_str="angstrom")
2004 CALL section_add_keyword(section, keyword)
2005 CALL keyword_release(keyword)
2006
2007 CALL keyword_create(keyword, __location__, name="A", &
2008 description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
2009 usage="A {real}", type_of_var=real_t, &
2010 n_var=1, unit_str="hartree")
2011 CALL section_add_keyword(section, keyword)
2012 CALL keyword_release(keyword)
2013
2014 CALL keyword_create(keyword, __location__, name="B", &
2015 description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
2016 usage="B {real}", type_of_var=real_t, &
2017 n_var=1, unit_str="angstrom^-1")
2018 CALL section_add_keyword(section, keyword)
2019 CALL keyword_release(keyword)
2020
2021 CALL keyword_create(keyword, __location__, name="C", &
2022 description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
2023 usage="C {real}", type_of_var=real_t, &
2024 n_var=1, unit_str="hartree*angstrom^6")
2025 CALL section_add_keyword(section, keyword)
2026 CALL keyword_release(keyword)
2027
2028 CALL keyword_create(keyword, __location__, name="D", &
2029 description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
2030 usage="D {real}", type_of_var=real_t, &
2031 n_var=1, unit_str="hartree*angstrom^8")
2032 CALL section_add_keyword(section, keyword)
2033 CALL keyword_release(keyword)
2034
2035 CALL keyword_create(keyword, __location__, name="BD", &
2036 description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2037 "One or two parameter values are expected. If only one value is provided, then this "// &
2038 "value will be used both for the 6th and the 8th order term.", &
2039 usage="BD {real} {real}", type_of_var=real_t, &
2040 n_var=-1, unit_str="angstrom^-1")
2041 CALL section_add_keyword(section, keyword)
2042 CALL keyword_release(keyword)
2043
2044 CALL keyword_create(keyword, __location__, name="RMIN", &
2045 description="Defines the lower bound of the potential. If not set the range is the"// &
2046 " full range generate by the spline", usage="RMIN {real}", &
2047 type_of_var=real_t, unit_str="angstrom")
2048 CALL section_add_keyword(section, keyword)
2049 CALL keyword_release(keyword)
2050
2051 CALL keyword_create(keyword, __location__, name="RMAX", &
2052 description="Defines the upper bound of the potential. If not set the range is the"// &
2053 " full range generate by the spline", usage="RMAX {real}", &
2054 type_of_var=real_t, unit_str="angstrom")
2055 CALL section_add_keyword(section, keyword)
2056 CALL keyword_release(keyword)
2057
2058 END SUBROUTINE create_bmhftd_section
2059
2060! **************************************************************************************************
2061!> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2062!> \param section the section to create
2063!> \author MI
2064! **************************************************************************************************
2065 SUBROUTINE create_buck4r_section(section)
2066 TYPE(section_type), POINTER :: section
2067
2068 TYPE(keyword_type), POINTER :: keyword
2069
2070 cpassert(.NOT. ASSOCIATED(section))
2071 CALL section_create(section, __location__, name="BUCK4RANGES", &
2072 description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2073 " potential type."//newline// &
2074 "| Range | Functional Form |"//newline// &
2075 "| ----- | --------------- |"//newline// &
2076 "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2077 "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2078 "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2079 "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2080 n_keywords=1, n_subsections=0, repeats=.true.)
2081
2082 NULLIFY (keyword)
2083
2084 CALL keyword_create(keyword, __location__, name="ATOMS", &
2085 description="Defines the atomic kind involved in the nonbond potential", &
2086 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2087 n_var=2)
2088 CALL section_add_keyword(section, keyword)
2089 CALL keyword_release(keyword)
2090
2091 CALL keyword_create(keyword, __location__, name="A", &
2092 description="Defines the A parameter of the Buckingham potential", &
2093 usage="A {real}", type_of_var=real_t, &
2094 n_var=1, unit_str="K_e")
2095 CALL section_add_keyword(section, keyword)
2096 CALL keyword_release(keyword)
2097
2098 CALL keyword_create(keyword, __location__, name="B", &
2099 description="Defines the B parameter of the Buckingham potential", &
2100 usage="B {real}", type_of_var=real_t, &
2101 n_var=1, unit_str="angstrom^-1")
2102 CALL section_add_keyword(section, keyword)
2103 CALL keyword_release(keyword)
2104
2105 CALL keyword_create(keyword, __location__, name="C", &
2106 description="Defines the C parameter of the Buckingham potential", &
2107 usage="C {real}", type_of_var=real_t, &
2108 n_var=1, unit_str="K_e*angstrom^6")
2109 CALL section_add_keyword(section, keyword)
2110 CALL keyword_release(keyword)
2111
2112 CALL keyword_create(keyword, __location__, name="R1", &
2113 description="Defines the upper bound of the first range ", &
2114 usage="R1 {real}", type_of_var=real_t, &
2115 n_var=1, unit_str="angstrom")
2116 CALL section_add_keyword(section, keyword)
2117 CALL keyword_release(keyword)
2118
2119 CALL keyword_create(keyword, __location__, name="R2", &
2120 description="Defines the upper bound of the second range ", &
2121 usage="R2 {real}", type_of_var=real_t, &
2122 n_var=1, unit_str="angstrom")
2123 CALL section_add_keyword(section, keyword)
2124 CALL keyword_release(keyword)
2125
2126 CALL keyword_create(keyword, __location__, name="R3", &
2127 description="Defines the upper bound of the third range ", &
2128 usage="R3 {real}", type_of_var=real_t, &
2129 n_var=1, unit_str="angstrom")
2130 CALL section_add_keyword(section, keyword)
2131 CALL keyword_release(keyword)
2132
2133 CALL keyword_create(keyword, __location__, name="POLY1", &
2134 description="Coefficients of the polynomial used in the second range "// &
2135 "This keyword can be repeated several times.", &
2136 usage="POLY1 C1 C2 C3 ..", &
2137 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2138 CALL section_add_keyword(section, keyword)
2139 CALL keyword_release(keyword)
2140
2141 CALL keyword_create(keyword, __location__, name="POLY2", &
2142 description="Coefficients of the polynomial used in the third range "// &
2143 "This keyword can be repeated several times.", &
2144 usage="POLY2 C1 C2 C3 ..", &
2145 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2146 CALL section_add_keyword(section, keyword)
2147 CALL keyword_release(keyword)
2148
2149 CALL keyword_create(keyword, __location__, name="RCUT", &
2150 description="Defines the cutoff parameter of the Buckingham potential", &
2151 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2152 unit_str="angstrom"), &
2153 unit_str="angstrom")
2154 CALL section_add_keyword(section, keyword)
2155 CALL keyword_release(keyword)
2156
2157 CALL keyword_create(keyword, __location__, name="RMIN", &
2158 description="Defines the lower bound of the potential. If not set the range is the"// &
2159 " full range generate by the spline", usage="RMIN {real}", &
2160 type_of_var=real_t, unit_str="angstrom")
2161 CALL section_add_keyword(section, keyword)
2162 CALL keyword_release(keyword)
2163
2164 CALL keyword_create(keyword, __location__, name="RMAX", &
2165 description="Defines the upper bound of the potential. If not set the range is the"// &
2166 " full range generate by the spline", usage="RMAX {real}", &
2167 type_of_var=real_t, unit_str="angstrom")
2168 CALL section_add_keyword(section, keyword)
2169 CALL keyword_release(keyword)
2170
2171 END SUBROUTINE create_buck4r_section
2172
2173! **************************************************************************************************
2174!> \brief This section specifies the input parameters for Buckingham + Morse potential type
2175!> \param section the section to create
2176!> \author MI
2177! **************************************************************************************************
2178 SUBROUTINE create_buckmorse_section(section)
2179 TYPE(section_type), POINTER :: section
2180
2181 TYPE(keyword_type), POINTER :: keyword
2182
2183 cpassert(.NOT. ASSOCIATED(section))
2184 CALL section_create( &
2185 section, __location__, name="BUCKMORSE", &
2186 description="This section specifies the input parameters for"// &
2187 " Buckingham plus Morse potential type"// &
2188 " 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)]}.", &
2189 citations=[yamada2000], n_keywords=1, n_subsections=0, repeats=.true.)
2190
2191 NULLIFY (keyword)
2192
2193 CALL keyword_create(keyword, __location__, name="ATOMS", &
2194 description="Defines the atomic kind involved in the nonbond potential", &
2195 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2196 n_var=2)
2197 CALL section_add_keyword(section, keyword)
2198 CALL keyword_release(keyword)
2199
2200 CALL keyword_create(keyword, __location__, name="F0", &
2201 description="Defines the f0 parameter of Buckingham+Morse potential", &
2202 usage="F0 {real}", type_of_var=real_t, &
2203 n_var=1, unit_str="K_e*angstrom^-1")
2204 CALL section_add_keyword(section, keyword)
2205 CALL keyword_release(keyword)
2206
2207 CALL keyword_create(keyword, __location__, name="A1", &
2208 description="Defines the A1 parameter of Buckingham+Morse potential", &
2209 usage="A1 {real}", type_of_var=real_t, &
2210 n_var=1, unit_str="angstrom")
2211 CALL section_add_keyword(section, keyword)
2212 CALL keyword_release(keyword)
2213
2214 CALL keyword_create(keyword, __location__, name="A2", &
2215 description="Defines the A2 parameter of Buckingham+Morse potential", &
2216 usage="A2 {real}", type_of_var=real_t, &
2217 n_var=1, unit_str="angstrom")
2218 CALL section_add_keyword(section, keyword)
2219 CALL keyword_release(keyword)
2220
2221 CALL keyword_create(keyword, __location__, name="B1", &
2222 description="Defines the B1 parameter of Buckingham+Morse potential", &
2223 usage="B1 {real}", type_of_var=real_t, &
2224 n_var=1, unit_str="angstrom")
2225 CALL section_add_keyword(section, keyword)
2226 CALL keyword_release(keyword)
2227
2228 CALL keyword_create(keyword, __location__, name="B2", &
2229 description="Defines the B2 parameter of Buckingham+Morse potential", &
2230 usage="B2 {real}", type_of_var=real_t, &
2231 n_var=1, unit_str="angstrom")
2232 CALL section_add_keyword(section, keyword)
2233 CALL keyword_release(keyword)
2234
2235 CALL keyword_create(keyword, __location__, name="C", &
2236 description="Defines the C parameter of Buckingham+Morse potential", &
2237 usage="C {real}", type_of_var=real_t, &
2238 n_var=1, unit_str="K_e*angstrom^6")
2239 CALL section_add_keyword(section, keyword)
2240 CALL keyword_release(keyword)
2241
2242 CALL keyword_create(keyword, __location__, name="D", &
2243 description="Defines the amplitude for the Morse part ", &
2244 usage="D {real}", type_of_var=real_t, &
2245 n_var=1, unit_str="K_e")
2246 CALL section_add_keyword(section, keyword)
2247 CALL keyword_release(keyword)
2248
2249 CALL keyword_create(keyword, __location__, name="R0", &
2250 description="Defines the equilibrium distance for the Morse part ", &
2251 usage="R0 {real}", type_of_var=real_t, &
2252 n_var=1, unit_str="angstrom")
2253 CALL section_add_keyword(section, keyword)
2254 CALL keyword_release(keyword)
2255
2256 CALL keyword_create(keyword, __location__, name="Beta", &
2257 description="Defines the width for the Morse part ", &
2258 usage="Beta {real}", type_of_var=real_t, &
2259 n_var=1, unit_str="angstrom^-1")
2260 CALL section_add_keyword(section, keyword)
2261 CALL keyword_release(keyword)
2262
2263 CALL keyword_create(keyword, __location__, name="RCUT", &
2264 description="Defines the cutoff parameter of the Buckingham potential", &
2265 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2266 unit_str="angstrom"), &
2267 unit_str="angstrom")
2268 CALL section_add_keyword(section, keyword)
2269 CALL keyword_release(keyword)
2270
2271 CALL keyword_create(keyword, __location__, name="RMIN", &
2272 description="Defines the lower bound of the potential. If not set the range is the"// &
2273 " full range generate by the spline", usage="RMIN {real}", &
2274 type_of_var=real_t, unit_str="angstrom")
2275 CALL section_add_keyword(section, keyword)
2276 CALL keyword_release(keyword)
2277
2278 CALL keyword_create(keyword, __location__, name="RMAX", &
2279 description="Defines the upper bound of the potential. If not set the range is the"// &
2280 " full range generate by the spline", usage="RMAX {real}", &
2281 type_of_var=real_t, unit_str="angstrom")
2282 CALL section_add_keyword(section, keyword)
2283 CALL keyword_release(keyword)
2284
2285 END SUBROUTINE create_buckmorse_section
2286
2287! **************************************************************************************************
2288!> \brief This section specifies the input parameters for Tersoff potential type
2289!> (Tersoff, J. PRB 39(8), 5566, 1989)
2290!> \param section ...
2291! **************************************************************************************************
2292 SUBROUTINE create_tersoff_section(section)
2293 TYPE(section_type), POINTER :: section
2294
2295 TYPE(keyword_type), POINTER :: keyword
2296
2297 cpassert(.NOT. ASSOCIATED(section))
2298 CALL section_create(section, __location__, name="TERSOFF", &
2299 description="This section specifies the input parameters for Tersoff potential type.", &
2300 citations=[tersoff1988], n_keywords=1, n_subsections=0, repeats=.true.)
2301
2302 NULLIFY (keyword)
2303
2304 CALL keyword_create(keyword, __location__, name="ATOMS", &
2305 description="Defines the atomic kind involved in the nonbond potential", &
2306 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2307 n_var=2)
2308 CALL section_add_keyword(section, keyword)
2309 CALL keyword_release(keyword)
2310
2311 CALL keyword_create(keyword, __location__, name="A", &
2312 description="Defines the A parameter of Tersoff potential", &
2313 usage="A {real}", type_of_var=real_t, &
2314 default_r_val=cp_unit_to_cp2k(value=1.8308e3_dp, &
2315 unit_str="eV"), &
2316 n_var=1, unit_str="eV")
2317 CALL section_add_keyword(section, keyword)
2318 CALL keyword_release(keyword)
2319
2320 CALL keyword_create(keyword, __location__, name="B", &
2321 description="Defines the B parameter of Tersoff potential", &
2322 usage="B {real}", type_of_var=real_t, &
2323 default_r_val=cp_unit_to_cp2k(value=4.7118e2_dp, &
2324 unit_str="eV"), &
2325 n_var=1, unit_str="eV")
2326 CALL section_add_keyword(section, keyword)
2327 CALL keyword_release(keyword)
2328
2329 CALL keyword_create(keyword, __location__, name="lambda1", &
2330 description="Defines the lambda1 parameter of Tersoff potential", &
2331 usage="lambda1 {real}", type_of_var=real_t, &
2332 default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2333 unit_str="angstrom^-1"), &
2334 n_var=1, unit_str="angstrom^-1")
2335 CALL section_add_keyword(section, keyword)
2336 CALL keyword_release(keyword)
2337
2338 CALL keyword_create(keyword, __location__, name="lambda2", &
2339 description="Defines the lambda2 parameter of Tersoff potential", &
2340 usage="lambda2 {real}", type_of_var=real_t, &
2341 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2342 unit_str="angstrom^-1"), &
2343 n_var=1, unit_str="angstrom^-1")
2344 CALL section_add_keyword(section, keyword)
2345 CALL keyword_release(keyword)
2346
2347 CALL keyword_create(keyword, __location__, name="alpha", &
2348 description="Defines the alpha parameter of Tersoff potential", &
2349 usage="alpha {real}", type_of_var=real_t, &
2350 default_r_val=0.0_dp, &
2351 n_var=1)
2352 CALL section_add_keyword(section, keyword)
2353 CALL keyword_release(keyword)
2354
2355 CALL keyword_create(keyword, __location__, name="beta", &
2356 description="Defines the beta parameter of Tersoff potential", &
2357 usage="beta {real}", type_of_var=real_t, &
2358 default_r_val=1.0999e-6_dp, &
2359 n_var=1, unit_str="")
2360 CALL section_add_keyword(section, keyword)
2361 CALL keyword_release(keyword)
2362
2363 CALL keyword_create(keyword, __location__, name="n", &
2364 description="Defines the n parameter of Tersoff potential", &
2365 usage="n {real}", type_of_var=real_t, &
2366 default_r_val=7.8734e-1_dp, &
2367 n_var=1, unit_str="")
2368 CALL section_add_keyword(section, keyword)
2369 CALL keyword_release(keyword)
2370
2371 CALL keyword_create(keyword, __location__, name="c", &
2372 description="Defines the c parameter of Tersoff potential", &
2373 usage="c {real}", type_of_var=real_t, &
2374 default_r_val=1.0039e5_dp, &
2375 n_var=1, unit_str="")
2376 CALL section_add_keyword(section, keyword)
2377 CALL keyword_release(keyword)
2378
2379 CALL keyword_create(keyword, __location__, name="d", &
2380 description="Defines the d parameter of Tersoff potential", &
2381 usage="d {real}", type_of_var=real_t, &
2382 default_r_val=1.6218e1_dp, &
2383 n_var=1, unit_str="")
2384 CALL section_add_keyword(section, keyword)
2385 CALL keyword_release(keyword)
2386
2387 CALL keyword_create(keyword, __location__, name="h", &
2388 description="Defines the h parameter of Tersoff potential", &
2389 usage="h {real}", type_of_var=real_t, &
2390 default_r_val=-5.9826e-1_dp, &
2391 n_var=1, unit_str="")
2392 CALL section_add_keyword(section, keyword)
2393 CALL keyword_release(keyword)
2394
2395 CALL keyword_create(keyword, __location__, name="lambda3", &
2396 description="Defines the lambda3 parameter of Tersoff potential", &
2397 usage="lambda3 {real}", type_of_var=real_t, &
2398 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2399 unit_str="angstrom^-1"), &
2400 n_var=1, unit_str="angstrom^-1")
2401 CALL section_add_keyword(section, keyword)
2402 CALL keyword_release(keyword)
2403
2404 CALL keyword_create(keyword, __location__, name="bigR", &
2405 description="Defines the bigR parameter of Tersoff potential", &
2406 usage="bigR {real}", type_of_var=real_t, &
2407 default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2408 unit_str="angstrom"), &
2409 n_var=1, unit_str="angstrom")
2410 CALL section_add_keyword(section, keyword)
2411 CALL keyword_release(keyword)
2412
2413 CALL keyword_create(keyword, __location__, name="bigD", &
2414 description="Defines the D parameter of Tersoff potential", &
2415 usage="bigD {real}", type_of_var=real_t, &
2416 default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2417 unit_str="angstrom"), &
2418 n_var=1, unit_str="angstrom")
2419 CALL section_add_keyword(section, keyword)
2420 CALL keyword_release(keyword)
2421
2422 CALL keyword_create(keyword, __location__, name="RCUT", &
2423 description="Defines the cutoff parameter of the tersoff potential."// &
2424 " This parameter is in principle already defined by the values of"// &
2425 " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2426 " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2427 " the same consistent definition of RCUT for all potentials.", &
2428 usage="RCUT {real}", type_of_var=real_t, &
2429 n_var=1, unit_str="angstrom")
2430 CALL section_add_keyword(section, keyword)
2431 CALL keyword_release(keyword)
2432
2433 END SUBROUTINE create_tersoff_section
2434
2435! **************************************************************************************************
2436!> \brief This section specifies the input parameters for Siepmann-Sprik
2437!> potential type
2438!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2439!> \param section ...
2440! **************************************************************************************************
2441 SUBROUTINE create_siepmann_section(section)
2442 TYPE(section_type), POINTER :: section
2443
2444 TYPE(keyword_type), POINTER :: keyword
2445
2446 cpassert(.NOT. ASSOCIATED(section))
2447 CALL section_create(section, __location__, name="SIEPMANN", &
2448 description="This section specifies the input parameters for the"// &
2449 " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2450 " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2451 " have to be given via the GENPOT section. The terms T3+T4"// &
2452 " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2453 " potential is designed for water-metal chemisorption.", &
2454 citations=[siepmann1995], n_keywords=1, n_subsections=0, repeats=.true.)
2455
2456 NULLIFY (keyword)
2457
2458 CALL keyword_create(keyword, __location__, name="ATOMS", &
2459 description="Defines the atomic kind involved in the nonbond potential", &
2460 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2461 n_var=2)
2462 CALL section_add_keyword(section, keyword)
2463 CALL keyword_release(keyword)
2464
2465 CALL keyword_create(keyword, __location__, name="B", &
2466 description="Defines the B parameter of Siepmann potential", &
2467 usage="B {real}", type_of_var=real_t, &
2468 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2469 unit_str="angstrom"), &
2470 n_var=1, unit_str="angstrom")
2471 CALL section_add_keyword(section, keyword)
2472 CALL keyword_release(keyword)
2473
2474 CALL keyword_create(keyword, __location__, name="D", &
2475 description="Defines the D parameter of Siepmann potential", &
2476 usage="D {real}", type_of_var=real_t, &
2477 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2478 unit_str="internal_cp2k"), &
2479 n_var=1, unit_str="internal_cp2k")
2480 CALL section_add_keyword(section, keyword)
2481 CALL keyword_release(keyword)
2482
2483 CALL keyword_create(keyword, __location__, name="E", &
2484 description="Defines the E parameter of Siepmann potential", &
2485 usage="E {real}", type_of_var=real_t, &
2486 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2487 unit_str="internal_cp2k"), &
2488 n_var=1, unit_str="internal_cp2k")
2489 CALL section_add_keyword(section, keyword)
2490 CALL keyword_release(keyword)
2491
2492 CALL keyword_create(keyword, __location__, name="F", &
2493 description="Defines the F parameter of Siepmann potential", &
2494 usage="F {real}", type_of_var=real_t, &
2495 default_r_val=13.3_dp, n_var=1)
2496 CALL section_add_keyword(section, keyword)
2497 CALL keyword_release(keyword)
2498!
2499 CALL keyword_create(keyword, __location__, name="beta", &
2500 description="Defines the beta parameter of Siepmann potential", &
2501 usage="beta {real}", type_of_var=real_t, &
2502 default_r_val=10.0_dp, n_var=1)
2503 CALL section_add_keyword(section, keyword)
2504 CALL keyword_release(keyword)
2505!
2506 CALL keyword_create(keyword, __location__, name="RCUT", &
2507 description="Defines the cutoff parameter of Siepmann potential", &
2508 usage="RCUT {real}", type_of_var=real_t, &
2509 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2510 unit_str="angstrom"), &
2511 n_var=1, unit_str="angstrom")
2512 CALL section_add_keyword(section, keyword)
2513 CALL keyword_release(keyword)
2514!
2515 CALL keyword_create(keyword, __location__, name="ALLOW_OH_FORMATION", &
2516 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2517 " water molecules only. If water is treated at the QM level,"// &
2518 " water molecules can potentially dissociate, i.e."// &
2519 " some O-H bonds might be stretched leading temporarily"// &
2520 " to the formation of OH- ions. This keyword allows the"// &
2521 " the formation of such ions. The T3 term (dipole term)"// &
2522 " is then switched off for evaluating the interaction"// &
2523 " between the OH- ion and the metal.", &
2524 usage="ALLOW_OH_FORMATION TRUE", &
2525 default_l_val=.false., lone_keyword_l_val=.true.)
2526 CALL section_add_keyword(section, keyword)
2527 CALL keyword_release(keyword)
2528
2529 CALL keyword_create(keyword, __location__, name="ALLOW_H3O_FORMATION", &
2530 description=" The Siepmann-Sprik potential is designed for intact water"// &
2531 " molecules only. If water is treated at the QM level"// &
2532 " and an acid is present, hydronium ions might occur."// &
2533 " This keyword allows the formation of hydronium ions."// &
2534 " The T3 term (dipole term) is switched off for evaluating"// &
2535 " the interaction between hydronium and the metal.", &
2536 usage="ALLOW_H3O_FORMATION TRUE", &
2537 default_l_val=.false., lone_keyword_l_val=.true.)
2538 CALL section_add_keyword(section, keyword)
2539 CALL keyword_release(keyword)
2540
2541 CALL keyword_create(keyword, __location__, name="ALLOW_O_FORMATION", &
2542 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2543 " water molecules only. If water is treated at the QM level,"// &
2544 " water molecules can potentially dissociate, i.e."// &
2545 " some O-H bonds might be stretched leading temporarily"// &
2546 " to the formation of O^2- ions. This keyword allows the"// &
2547 " the formation of such ions. The T3 term (dipole term)"// &
2548 " is then switched off for evaluating the interaction"// &
2549 " between the O^2- ion and the metal.", &
2550 usage="ALLOW_O_FORMATION .TRUE.", &
2551 default_l_val=.false., lone_keyword_l_val=.true.)
2552 CALL section_add_keyword(section, keyword)
2553 CALL keyword_release(keyword)
2554
2555 END SUBROUTINE create_siepmann_section
2556
2557! **************************************************************************************************
2558!> \brief This section specifies the input parameters for GAL19
2559!> potential type
2560!> (??)
2561!> \param section ...
2562! **************************************************************************************************
2563 SUBROUTINE create_gal_section(section)
2564 TYPE(section_type), POINTER :: section
2565
2566 TYPE(keyword_type), POINTER :: keyword
2567 TYPE(section_type), POINTER :: subsection
2568
2569 cpassert(.NOT. ASSOCIATED(section))
2570 CALL section_create(section, __location__, name="GAL19", &
2571 description="Implementation of the GAL19 forcefield, see associated paper", &
2572 citations=[clabaut2020], n_keywords=1, n_subsections=1, repeats=.true.)
2573
2574 NULLIFY (keyword, subsection)
2575
2576 CALL keyword_create(keyword, __location__, name="ATOMS", &
2577 description="Defines the atomic kind involved in the nonbond potential", &
2578 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2579 n_var=2)
2580 CALL section_add_keyword(section, keyword)
2581 CALL keyword_release(keyword)
2582
2583 CALL keyword_create(keyword, __location__, name="METALS", &
2584 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2585 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2586 n_var=2)
2587 CALL section_add_keyword(section, keyword)
2588 CALL keyword_release(keyword)
2589
2590 CALL keyword_create(keyword, __location__, name="epsilon", &
2591 description="Defines the epsilon_a parameter of GAL19 potential", &
2592 usage="epsilon {real}", type_of_var=real_t, &
2593 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2594 unit_str="kcalmol"), &
2595 n_var=1, unit_str="kcalmol")
2596 CALL section_add_keyword(section, keyword)
2597 CALL keyword_release(keyword)
2598
2599 CALL keyword_create(keyword, __location__, name="bxy", &
2600 description="Defines the b perpendicular parameter of GAL19 potential", &
2601 usage="bxy {real}", type_of_var=real_t, &
2602 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2603 unit_str="internal_cp2k"), &
2604 n_var=1, unit_str="angstrom^-2")
2605 CALL section_add_keyword(section, keyword)
2606 CALL keyword_release(keyword)
2607
2608 CALL keyword_create(keyword, __location__, name="bz", &
2609 description="Defines the b parallel parameter of GAL19 potential", &
2610 usage="bz {real}", type_of_var=real_t, &
2611 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2612 unit_str="internal_cp2k"), &
2613 n_var=1, unit_str="angstrom^-2")
2614 CALL section_add_keyword(section, keyword)
2615 CALL keyword_release(keyword)
2616
2617 CALL keyword_create(keyword, __location__, name="r", &
2618 description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2619 "This is the only parameter that is shared between the two section of the "// &
2620 "forcefield in the case of two metals (alloy). "// &
2621 "If one metal only is present, a second number should be given but won't be read", &
2622 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2623 CALL section_add_keyword(section, keyword)
2624 CALL keyword_release(keyword)
2625
2626 CALL keyword_create(keyword, __location__, name="a1", &
2627 description="Defines the a1 parameter of GAL19 potential", &
2628 usage="a1 {real}", type_of_var=real_t, &
2629 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2630 CALL section_add_keyword(section, keyword)
2631 CALL keyword_release(keyword)
2632
2633 CALL keyword_create(keyword, __location__, name="a2", &
2634 description="Defines the a2 parameter of GAL19 potential", &
2635 usage="a2 {real}", type_of_var=real_t, &
2636 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2637 CALL section_add_keyword(section, keyword)
2638 CALL keyword_release(keyword)
2639
2640 CALL keyword_create(keyword, __location__, name="a3", &
2641 description="Defines the a3 parameter of GAL19 potential", &
2642 usage="a3 {real}", type_of_var=real_t, &
2643 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2644 CALL section_add_keyword(section, keyword)
2645 CALL keyword_release(keyword)
2646
2647 CALL keyword_create(keyword, __location__, name="a4", &
2648 description="Defines the a4 parameter of GAL19 potential", &
2649 usage="a4 {real}", type_of_var=real_t, &
2650 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2651 CALL section_add_keyword(section, keyword)
2652 CALL keyword_release(keyword)
2653
2654 CALL keyword_create(keyword, __location__, name="A", &
2655 description="Defines the A parameter of GAL19 potential", &
2656 usage="A {real}", type_of_var=real_t, &
2657 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2658 CALL section_add_keyword(section, keyword)
2659 CALL keyword_release(keyword)
2660
2661 CALL keyword_create(keyword, __location__, name="B", &
2662 description="Defines the B parameter of GAL19 potential", &
2663 usage="B {real}", type_of_var=real_t, &
2664 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2665 CALL section_add_keyword(section, keyword)
2666 CALL keyword_release(keyword)
2667
2668 CALL keyword_create(keyword, __location__, name="C", &
2669 description="Defines the C parameter of GAL19 potential", &
2670 usage="C {real}", type_of_var=real_t, &
2671 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2672 CALL section_add_keyword(section, keyword)
2673 CALL keyword_release(keyword)
2674
2675 CALL keyword_create(keyword, __location__, name="RCUT", &
2676 description="Defines the cutoff parameter of GAL19 potential", &
2677 usage="RCUT {real}", type_of_var=real_t, &
2678 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2679 unit_str="angstrom"), &
2680 n_var=1, unit_str="angstrom")
2681 CALL section_add_keyword(section, keyword)
2682 CALL keyword_release(keyword)
2683 CALL keyword_create(keyword, __location__, name="Fit_express", &
2684 description="Demands the particular output needed to a least square fit", &
2685 usage="Fit_express TRUE", &
2686 default_l_val=.false., lone_keyword_l_val=.true.)
2687 CALL section_add_keyword(section, keyword)
2688 CALL keyword_release(keyword)
2689 CALL create_gcn_section(subsection)
2690 CALL section_add_subsection(section, subsection)
2691 CALL section_release(subsection)
2692
2693 END SUBROUTINE create_gal_section
2694
2695! **************************************************************************************************
2696!> \brief This section specifies the input parameters for GAL21
2697!> potential type
2698!> (??)
2699!> \param section ...
2700! **************************************************************************************************
2701 SUBROUTINE create_gal21_section(section)
2702 TYPE(section_type), POINTER :: section
2703
2704 TYPE(keyword_type), POINTER :: keyword
2705 TYPE(section_type), POINTER :: subsection
2706
2707 cpassert(.NOT. ASSOCIATED(section))
2708 CALL section_create(section, __location__, name="GAL21", &
2709 description="Implementation of the GAL21 forcefield, see associated paper", &
2710 citations=[clabaut2021], n_keywords=1, n_subsections=1, repeats=.true.)
2711
2712 NULLIFY (keyword, subsection)
2713
2714 CALL keyword_create(keyword, __location__, name="ATOMS", &
2715 description="Defines the atomic kind involved in the nonbond potential", &
2716 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2717 n_var=2)
2718 CALL section_add_keyword(section, keyword)
2719 CALL keyword_release(keyword)
2720
2721 CALL keyword_create(keyword, __location__, name="METALS", &
2722 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2723 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2724 n_var=2)
2725 CALL section_add_keyword(section, keyword)
2726 CALL keyword_release(keyword)
2727
2728 CALL keyword_create(keyword, __location__, name="epsilon", &
2729 description="Defines the epsilon parameter of GAL21 potential", &
2730 usage="epsilon {real} {real} {real}", type_of_var=real_t, &
2731 n_var=3, unit_str="kcalmol")
2732 CALL section_add_keyword(section, keyword)
2733 CALL keyword_release(keyword)
2734
2735 CALL keyword_create(keyword, __location__, name="bxy", &
2736 description="Defines the b perpendicular parameter of GAL21 potential", &
2737 usage="bxy {real} {real}", type_of_var=real_t, &
2738 n_var=2, unit_str="angstrom^-2")
2739 CALL section_add_keyword(section, keyword)
2740 CALL keyword_release(keyword)
2741
2742 CALL keyword_create(keyword, __location__, name="bz", &
2743 description="Defines the b parallel parameter of GAL21 potential", &
2744 usage="bz {real} {real}", type_of_var=real_t, &
2745 n_var=2, unit_str="angstrom^-2")
2746 CALL section_add_keyword(section, keyword)
2747 CALL keyword_release(keyword)
2748
2749 CALL keyword_create(keyword, __location__, name="r", &
2750 description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2751 "This is the only parameter that is shared between the two section of "// &
2752 "the forcefield in the case of two metals (alloy). "// &
2753 "If one metal only is present, a second number should be given but won't be read", &
2754 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2755 CALL section_add_keyword(section, keyword)
2756 CALL keyword_release(keyword)
2757
2758 CALL keyword_create(keyword, __location__, name="a1", &
2759 description="Defines the a1 parameter of GAL21 potential", &
2760 usage="a1 {real} {real} {real}", type_of_var=real_t, &
2761 n_var=3, unit_str="kcalmol")
2762 CALL section_add_keyword(section, keyword)
2763 CALL keyword_release(keyword)
2764
2765 CALL keyword_create(keyword, __location__, name="a2", &
2766 description="Defines the a2 parameter of GAL21 potential", &
2767 usage="a2 {real} {real} {real}", type_of_var=real_t, &
2768 n_var=3, unit_str="kcalmol")
2769 CALL section_add_keyword(section, keyword)
2770 CALL keyword_release(keyword)
2771
2772 CALL keyword_create(keyword, __location__, name="a3", &
2773 description="Defines the a3 parameter of GAL21 potential", &
2774 usage="a3 {real} {real} {real}", type_of_var=real_t, &
2775 n_var=3, unit_str="kcalmol")
2776 CALL section_add_keyword(section, keyword)
2777 CALL keyword_release(keyword)
2778
2779 CALL keyword_create(keyword, __location__, name="a4", &
2780 description="Defines the a4 parameter of GAL21 potential", &
2781 usage="a4 {real} {real} {real}", type_of_var=real_t, &
2782 n_var=3, unit_str="kcalmol")
2783 CALL section_add_keyword(section, keyword)
2784 CALL keyword_release(keyword)
2785
2786 CALL keyword_create(keyword, __location__, name="A", &
2787 description="Defines the A parameter of GAL21 potential", &
2788 usage="A {real} {real}", type_of_var=real_t, &
2789 n_var=2, unit_str="kcalmol")
2790 CALL section_add_keyword(section, keyword)
2791 CALL keyword_release(keyword)
2792
2793 CALL keyword_create(keyword, __location__, name="B", &
2794 description="Defines the B parameter of GAL21 potential", &
2795 usage="B {real} {real}", type_of_var=real_t, &
2796 n_var=2, unit_str="angstrom^-1")
2797 CALL section_add_keyword(section, keyword)
2798 CALL keyword_release(keyword)
2799
2800 CALL keyword_create(keyword, __location__, name="C", &
2801 description="Defines the C parameter of GAL21 potential", &
2802 usage="C {real}", type_of_var=real_t, &
2803 n_var=1, unit_str="angstrom^6*kcalmol")
2804 CALL section_add_keyword(section, keyword)
2805 CALL keyword_release(keyword)
2806
2807 CALL keyword_create(keyword, __location__, name="AH", &
2808 description="Defines the AH parameter of GAL21 potential", &
2809 usage="AH {real} {real}", type_of_var=real_t, &
2810 n_var=2, unit_str="kcalmol")
2811 CALL section_add_keyword(section, keyword)
2812 CALL keyword_release(keyword)
2813
2814 CALL keyword_create(keyword, __location__, name="BH", &
2815 description="Defines the BH parameter of GAL21 potential", &
2816 usage="BH {real} {real}", type_of_var=real_t, &
2817 n_var=2, unit_str="angstrom^-1")
2818 CALL section_add_keyword(section, keyword)
2819 CALL keyword_release(keyword)
2820
2821 CALL keyword_create(keyword, __location__, name="RCUT", &
2822 description="Defines the cutoff parameter of GAL21 potential", &
2823 usage="RCUT {real}", type_of_var=real_t, &
2824 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2825 unit_str="angstrom"), &
2826 n_var=1, unit_str="angstrom")
2827 CALL section_add_keyword(section, keyword)
2828 CALL keyword_release(keyword)
2829
2830 CALL keyword_create(keyword, __location__, name="Fit_express", &
2831 description="Demands the particular output needed to a least square fit", &
2832 usage="Fit_express TRUE", &
2833 default_l_val=.false., lone_keyword_l_val=.true.)
2834 CALL section_add_keyword(section, keyword)
2835 CALL keyword_release(keyword)
2836
2837 CALL create_gcn_section(subsection)
2838 CALL section_add_subsection(section, subsection)
2839 CALL section_release(subsection)
2840
2841 END SUBROUTINE create_gal21_section
2842
2843! **************************************************************************************************
2844!> \brief This section specifies the input parameters for TABPOT potential type
2845!> \param section the section to create
2846!> \author teo, Alex Mironenko, Da Teng
2847! **************************************************************************************************
2848 SUBROUTINE create_tabpot_section(section)
2849
2850 TYPE(section_type), POINTER :: section
2851
2852 TYPE(keyword_type), POINTER :: keyword
2853
2854 cpassert(.NOT. ASSOCIATED(section))
2855
2856 CALL section_create(section, __location__, name="TABPOT", &
2857 description="This section specifies the input parameters for TABPOT potential type.", &
2858 n_keywords=1, n_subsections=0, repeats=.true.)
2859
2860 NULLIFY (keyword)
2861 CALL keyword_create(keyword, __location__, name="ATOMS", &
2862 description="Defines the atomic kind involved", &
2863 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2864 n_var=2)
2865 CALL section_add_keyword(section, keyword)
2866 CALL keyword_release(keyword)
2867
2868 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
2869 variants=["PARMFILE"], &
2870 description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2871 "File structure: the third line of the potential file contains a title. "// &
2872 "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2873 "Follow "// &
2874 "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2875 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2876 CALL section_add_keyword(section, keyword)
2877 CALL keyword_release(keyword)
2878
2879 END SUBROUTINE create_tabpot_section
2880
2881! **************************************************************************************************
2882!> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2883!> potential type
2884!> (??)
2885!> \param section ...
2886! **************************************************************************************************
2887 SUBROUTINE create_gcn_section(section)
2888 TYPE(section_type), POINTER :: section
2889
2890 TYPE(keyword_type), POINTER :: keyword
2891
2892 cpassert(.NOT. ASSOCIATED(section))
2893 CALL section_create(section, __location__, name="GCN", &
2894 description="Allow to specify the generalized coordination number of the atoms. "// &
2895 "Those numbers msust be generated by another program ", &
2896 n_keywords=1, n_subsections=0, repeats=.false.)
2897
2898 NULLIFY (keyword)
2899 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2900 description="Value of the GCN for the individual atom. Order MUST reflect"// &
2901 " the one specified for the geometry.", repeats=.true., usage="{Real}", &
2902 default_r_val=0.0_dp, type_of_var=real_t)
2903 CALL section_add_keyword(section, keyword)
2904 CALL keyword_release(keyword)
2905
2906 END SUBROUTINE create_gcn_section
2907
2908! **************************************************************************************************
2909!> \brief creates the input section for the qs part
2910!> \param print_key ...
2911!> \param label ...
2912!> \param print_level ...
2913!> \author teo
2914! **************************************************************************************************
2915 SUBROUTINE create_dipoles_section(print_key, label, print_level)
2916 TYPE(section_type), POINTER :: print_key
2917 CHARACTER(LEN=*), INTENT(IN) :: label
2918 INTEGER, INTENT(IN) :: print_level
2919
2920 TYPE(keyword_type), POINTER :: keyword
2921
2922 cpassert(.NOT. ASSOCIATED(print_key))
2923 CALL cp_print_key_section_create(print_key, __location__, name=trim(label), &
2924 description="Section controlling the calculation of "//trim(label)//"."// &
2925 " Note that the result in the periodic case might be defined modulo a certain period,"// &
2926 " determined by the lattice vectors. During MD, this can lead to jumps.", &
2927 print_level=print_level, filename="__STD_OUT__")
2928
2929 NULLIFY (keyword)
2930 CALL keyword_create(keyword, __location__, &
2931 name="PERIODIC", &
2932 description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// &
2933 "The latter normally requires that the CELL is periodic NONE.", &
2934 usage="PERIODIC {logical}", &
2935 repeats=.false., &
2936 n_var=1, &
2937 default_l_val=.true., lone_keyword_l_val=.true.)
2938 CALL section_add_keyword(print_key, keyword)
2939 CALL keyword_release(keyword)
2940
2941 CALL keyword_create(keyword, __location__, name="REFERENCE", &
2942 variants=s2a("REF"), &
2943 description="Define the reference point for the calculation of the electrostatic moment.", &
2944 usage="REFERENCE COM", &
2945 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
2946 enum_desc=s2a("Use Center of Mass", &
2947 "Use Center of Atomic Charges", &
2948 "Use User Defined Point (Keyword:REF_POINT)", &
2949 "Use Origin of Coordinate System"), &
2950 enum_i_vals=[use_mom_ref_com, &
2951 use_mom_ref_coac, &
2952 use_mom_ref_user, &
2953 use_mom_ref_zero], &
2954 default_i_val=use_mom_ref_zero)
2955 CALL section_add_keyword(print_key, keyword)
2956 CALL keyword_release(keyword)
2957
2958 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
2959 variants=s2a("REF_POINT"), &
2960 description="Fixed reference point for the calculations of the electrostatic moment.", &
2961 usage="REFERENCE_POINT x y z", &
2962 repeats=.false., &
2963 n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
2964 type_of_var=real_t, &
2965 unit_str='bohr')
2966 CALL section_add_keyword(print_key, keyword)
2967 CALL keyword_release(keyword)
2968 END SUBROUTINE create_dipoles_section
2969
2970END 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::batatia2022
integer, save, public batatia2022
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::tan2025
integer, save, public tan2025
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:1222
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
fparser
This public domain function parser module is intended for applications where a set of mathematical ex...
Definition fparser.F:17
fparser::docf
character(len=:) function, allocatable, public docf()
...
Definition fparser.F:1151
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:514
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:514
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:514
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:514
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:1297
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:1682
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:1752
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:2916
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:870
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:1123
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:77
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:1619
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:1253
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:2849
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:448
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:156
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:514
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:570
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
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