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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 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief creates the mm section of the input
10!> \note
11!> moved out of input_cp2k
12!> \par History
13!> 04.2004 created
14!> \author fawzi
15! **************************************************************************************************
16MODULE input_cp2k_mm
17 USE bibliography, ONLY: &
18 batzner2022, clabaut2020, clabaut2021, devynck2012, dick1958, foiles1986, mitchell1993, &
19 musaelian2023, quip_ref, siepmann1995, tersoff1988, tosi1964a, tosi1964b, wang2018, &
20 yamada2000, zeng2023
21 USE cp_output_handling, ONLY: cp_print_key_section_create,&
22 debug_print_level,&
23 high_print_level,&
24 low_print_level,&
25 medium_print_level,&
26 silent_print_level
27 USE cp_units, ONLY: cp_unit_to_cp2k
28 USE force_field_kind_types, ONLY: &
29 do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, &
30 do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, &
31 do_ff_opls, do_ff_quartic, do_ff_undef
32 USE input_constants, ONLY: use_mom_ref_coac,&
33 use_mom_ref_com,&
34 use_mom_ref_user,&
35 use_mom_ref_zero
36 USE input_cp2k_field, ONLY: create_per_efield_section
37 USE input_cp2k_poisson, ONLY: create_poisson_section
38 USE input_keyword_types, ONLY: keyword_create,&
39 keyword_release,&
40 keyword_type
41 USE input_section_types, ONLY: section_add_keyword,&
42 section_add_subsection,&
43 section_create,&
44 section_release,&
45 section_type
46 USE input_val_types, ONLY: char_t,&
47 integer_t,&
48 lchar_t,&
49 real_t
50 USE kinds, ONLY: default_string_length,&
51 dp
52 USE string_utilities, ONLY: newline,&
53 s2a
54#include "./base/base_uses.f90"
55
56 IMPLICIT NONE
57 PRIVATE
58
59 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
60 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
61
62 PUBLIC :: create_mm_section, create_dipoles_section
63 PUBLIC :: create_nonbonded14_section, create_lj_section, create_williams_section, &
64 create_goodwin_section, &
65 create_genpot_section, create_tabpot_section, create_neighbor_lists_section
66 PUBLIC :: create_charge_section
67!***
68CONTAINS
69
70! **************************************************************************************************
71!> \brief Create the input section for FIST.. Come on.. Let's get woohooo
72!> \param section the section to create
73!> \author teo
74! **************************************************************************************************
75 SUBROUTINE create_mm_section(section)
76 TYPE(section_type), POINTER :: section
77
78 TYPE(section_type), POINTER :: subsection
79
80 cpassert(.NOT. ASSOCIATED(section))
81 CALL section_create(section, __location__, name="mm", &
82 description="This section contains all information to run a MM calculation.", &
83 n_keywords=5, n_subsections=0, repeats=.false.)
84
85 NULLIFY (subsection)
86
87 CALL create_forcefield_section(subsection)
88 CALL section_add_subsection(section, subsection)
89 CALL section_release(subsection)
90
91 CALL create_neighbor_lists_section(subsection)
92 CALL section_add_subsection(section, subsection)
93 CALL section_release(subsection)
94
95 CALL create_poisson_section(subsection)
96 CALL section_add_subsection(section, subsection)
97 CALL section_release(subsection)
98
99 CALL create_per_efield_section(subsection)
100 CALL section_add_subsection(section, subsection)
101 CALL section_release(subsection)
102
103 CALL create_print_mm_section(subsection)
104 CALL section_add_subsection(section, subsection)
105 CALL section_release(subsection)
106
107 END SUBROUTINE create_mm_section
108
109! **************************************************************************************************
110!> \brief Create the print mm section
111!> \param section the section to create
112!> \author teo
113! **************************************************************************************************
114 SUBROUTINE create_print_mm_section(section)
115 TYPE(section_type), POINTER :: section
116
117 TYPE(keyword_type), POINTER :: keyword
118 TYPE(section_type), POINTER :: print_key
119
120 cpassert(.NOT. ASSOCIATED(section))
121 CALL section_create(section, __location__, name="print", &
122 description="Section of possible print options in MM code.", &
123 n_keywords=0, n_subsections=1, repeats=.false.)
124
125 NULLIFY (print_key, keyword)
126
127 CALL cp_print_key_section_create(print_key, __location__, "DERIVATIVES", &
128 description="Controls the printing of derivatives.", &
129 print_level=high_print_level, filename="__STD_OUT__")
130 CALL section_add_subsection(section, print_key)
131 CALL section_release(print_key)
132
133 CALL cp_print_key_section_create(print_key, __location__, "EWALD_INFO", &
134 description="Controls the printing of Ewald energy components during the "// &
135 "evaluation of the electrostatics.", &
136 print_level=high_print_level, filename="__STD_OUT__")
137 CALL section_add_subsection(section, print_key)
138 CALL section_release(print_key)
139
140 CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
141 CALL section_add_subsection(section, print_key)
142 CALL section_release(print_key)
143
144 CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
145 description="Activates the printing of the neighbor lists.", &
146 print_level=high_print_level, filename="", unit_str="angstrom")
147 CALL section_add_subsection(section, print_key)
148 CALL section_release(print_key)
149
150 CALL cp_print_key_section_create(print_key, __location__, "ITER_INFO", &
151 description="Activates the printing of iteration info during the self-consistent "// &
152 "calculation of a polarizable forcefield.", &
153 print_level=medium_print_level, filename="__STD_OUT__")
154 CALL section_add_subsection(section, print_key)
155 CALL section_release(print_key)
156
157 CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
158 description="Activates the printing of the subcells used for the "// &
159 "generation of neighbor lists.", &
160 print_level=high_print_level, filename="__STD_OUT__")
161 CALL section_add_subsection(section, print_key)
162 CALL section_release(print_key)
163
164 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_BANNER", &
165 description="Controls the printing of the banner of the MM program", &
166 print_level=silent_print_level, filename="__STD_OUT__")
167 CALL section_add_subsection(section, print_key)
168 CALL section_release(print_key)
169
170 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
171 description="Controls the printing of information regarding the run.", &
172 print_level=low_print_level, filename="__STD_OUT__")
173 CALL section_add_subsection(section, print_key)
174 CALL section_release(print_key)
175
176 CALL cp_print_key_section_create(print_key, __location__, "FF_PARAMETER_FILE", description= &
177 "Controls the printing of Force Field parameter file", &
178 print_level=debug_print_level + 1, filename="", common_iter_levels=2)
179 CALL section_add_subsection(section, print_key)
180 CALL section_release(print_key)
181
182 CALL cp_print_key_section_create(print_key, __location__, "FF_INFO", description= &
183 "Controls the printing of information in the forcefield settings", &
184 print_level=high_print_level, filename="__STD_OUT__")
185
186 CALL keyword_create(keyword, __location__, name="spline_info", &
187 description="if the printkey is active prints information regarding the splines"// &
188 " used in the nonbonded interactions", &
189 default_l_val=.true., lone_keyword_l_val=.true.)
190 CALL section_add_keyword(print_key, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="spline_data", &
194 description="if the printkey is active prints on separated files the splined function"// &
195 " together with the reference one. Useful to check the spline behavior.", &
196 default_l_val=.false., lone_keyword_l_val=.true.)
197 CALL section_add_keyword(print_key, keyword)
198 CALL keyword_release(keyword)
199
200 CALL section_add_subsection(section, print_key)
201 CALL section_release(print_key)
202
203 END SUBROUTINE create_print_mm_section
204
205! **************************************************************************************************
206!> \brief Create the forcefield section. This section is useful to set up the
207!> proper force_field for FIST calculations
208!> \param section the section to create
209!> \author teo
210! **************************************************************************************************
211 SUBROUTINE create_forcefield_section(section)
212 TYPE(section_type), POINTER :: section
213
214 TYPE(keyword_type), POINTER :: keyword
215 TYPE(section_type), POINTER :: subsection
216
217 cpassert(.NOT. ASSOCIATED(section))
218 CALL section_create(section, __location__, name="FORCEFIELD", &
219 description="Section specifying information regarding how to set up properly"// &
220 " a force_field for the classical calculations.", &
221 n_keywords=2, n_subsections=2, repeats=.false.)
222
223 NULLIFY (subsection, keyword)
224
225 CALL keyword_create( &
226 keyword, __location__, name="PARMTYPE", &
227 description="Define the kind of torsion potential", &
228 usage="PARMTYPE {OFF,CHM,G87,G96}", &
229 enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
230 enum_desc=s2a("Provides force field parameters through the input file", &
231 "Provides force field parameters through an external file with CHARMM format", &
232 "Provides force field parameters through an external file with GROMOS 87 format", &
233 "Provides force field parameters through an external file with GROMOS 96 format", &
234 "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
235 enum_i_vals=(/do_ff_undef, &
236 do_ff_charmm, &
237 do_ff_g87, &
238 do_ff_g96, &
239 do_ff_amber/), &
240 default_i_val=do_ff_undef)
241 CALL section_add_keyword(section, keyword)
242 CALL keyword_release(keyword)
243
244 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
245 description="Specifies the filename that contains the parameters of the FF.", &
246 usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
247 CALL section_add_keyword(section, keyword)
248 CALL keyword_release(keyword)
249
250 CALL keyword_create(keyword, __location__, name="VDW_SCALE14", &
251 description="Scaling factor for the VDW 1-4 ", &
252 usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
253 CALL section_add_keyword(section, keyword)
254 CALL keyword_release(keyword)
255
256 CALL keyword_create(keyword, __location__, name="EI_SCALE14", &
257 description="Scaling factor for the electrostatics 1-4 ", &
258 usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
259 CALL section_add_keyword(section, keyword)
260 CALL keyword_release(keyword)
261
262 CALL keyword_create(keyword, __location__, name="SHIFT_CUTOFF", &
263 description="Add a constant energy shift to the real-space "// &
264 "non-bonding interactions (both Van der Waals and "// &
265 "electrostatic) such that the energy at the cutoff radius is "// &
266 "zero. This makes the non-bonding interactions continuous at "// &
267 "the cutoff.", &
268 usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.true.)
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271
272 CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
273 description="Controls the computation of all the real-space "// &
274 "(short-range) nonbonded interactions. This also "// &
275 "includes the real-space corrections for excluded "// &
276 "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
277 "to F, the neighborlists are not created and all "// &
278 "interactions that depend on them are not computed.", &
279 usage="DO_NONBONDED T", default_l_val=.true., lone_keyword_l_val=.true.)
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, name="DO_ELECTROSTATICS", &
284 description="Controls the computation of all the real-space "// &
285 "(short-range) electrostatics interactions. This does not "// &
286 "affect the QM/MM electrostatic coupling when turned off.", &
287 usage="DO_ELECTROSTATICS T", default_l_val=.true., lone_keyword_l_val=.true.)
288 CALL section_add_keyword(section, keyword)
289 CALL keyword_release(keyword)
290
291 CALL keyword_create(keyword, __location__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
292 description="Do not abort when critical force-field parameters "// &
293 "are missing. CP2K will run as if the terms containing the "// &
294 "missing parameters are zero.", &
295 usage="IGNORE_MISSING_BOND_PARAMS T", default_l_val=.false., &
296 lone_keyword_l_val=.true.)
297 CALL section_add_keyword(section, keyword)
298 CALL keyword_release(keyword)
299
300 CALL keyword_create(keyword, __location__, name="MULTIPLE_POTENTIAL", &
301 description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
302 " sum of different kinds of potential. Useful for piecewise defined potentials.", &
303 usage="MULTIPLE_POTENTIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
304 CALL section_add_keyword(section, keyword)
305 CALL keyword_release(keyword)
306 !Universal scattering potential at very short distances
307 CALL keyword_create(keyword, __location__, name="ZBL_SCATTERING", &
308 description="A short range repulsive potential is added, to simulate "// &
309 "collisions and scattering.", &
310 usage="ZBL_SCATTERING T", default_l_val=.false., lone_keyword_l_val=.true.)
311 CALL section_add_keyword(section, keyword)
312 CALL keyword_release(keyword)
313
314 !
315 ! subsections
316 !
317 CALL create_spline_section(subsection)
318 CALL section_add_subsection(section, subsection)
319 CALL section_release(subsection)
320
321 CALL create_nonbonded_section(subsection)
322 CALL section_add_subsection(section, subsection)
323 CALL section_release(subsection)
324
325 CALL create_nonbonded14_section(subsection)
326 CALL section_add_subsection(section, subsection)
327 CALL section_release(subsection)
328
329 CALL create_charge_section(subsection)
330 CALL section_add_subsection(section, subsection)
331 CALL section_release(subsection)
332
333 CALL create_charges_section(subsection)
334 CALL section_add_subsection(section, subsection)
335 CALL section_release(subsection)
336
337 CALL create_shell_section(subsection)
338 CALL section_add_subsection(section, subsection)
339 CALL section_release(subsection)
340
341 CALL create_bond_section(subsection, "BOND")
342 CALL section_add_subsection(section, subsection)
343 CALL section_release(subsection)
344
345 CALL create_bend_section(subsection)
346 CALL section_add_subsection(section, subsection)
347 CALL section_release(subsection)
348
349 CALL create_torsion_section(subsection)
350 CALL section_add_subsection(section, subsection)
351 CALL section_release(subsection)
352
353 CALL create_improper_section(subsection)
354 CALL section_add_subsection(section, subsection)
355 CALL section_release(subsection)
356
357 CALL create_opbend_section(subsection)
358 CALL section_add_subsection(section, subsection)
359 CALL section_release(subsection)
360
361 CALL create_dipole_section(subsection)
362 CALL section_add_subsection(section, subsection)
363 CALL section_release(subsection)
364
365 CALL create_quadrupole_section(subsection)
366 CALL section_add_subsection(section, subsection)
367 CALL section_release(subsection)
368
369 END SUBROUTINE create_forcefield_section
370
371! **************************************************************************************************
372!> \brief This section specifies the parameters for the splines
373!> \param section the section to create
374!> \author teo
375! **************************************************************************************************
376 SUBROUTINE create_spline_section(section)
377 TYPE(section_type), POINTER :: section
378
379 TYPE(keyword_type), POINTER :: keyword
380
381 cpassert(.NOT. ASSOCIATED(section))
382 CALL section_create(section, __location__, name="SPLINE", &
383 description="specifies parameters to set up the splines used in the"// &
384 " nonboned interactions (both pair body potential and many body potential)", &
385 n_keywords=1, n_subsections=0, repeats=.true.)
386
387 NULLIFY (keyword)
388
389 CALL keyword_create(keyword, __location__, name="R0_NB", &
390 description="Specify the minimum value of the distance interval "// &
391 "that brackets the value of emax_spline.", &
392 usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
393 unit_str="bohr"), &
394 unit_str="angstrom")
395 CALL section_add_keyword(section, keyword)
396 CALL keyword_release(keyword)
397
398 CALL keyword_create(keyword, __location__, name="RCUT_NB", &
399 description="Cutoff radius for nonbonded interactions. This value overrides"// &
400 " the value specified in the potential definition and is global for all potentials.", &
401 usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
402 unit_str="angstrom"), &
403 unit_str="angstrom")
404 CALL section_add_keyword(section, keyword)
405 CALL keyword_release(keyword)
406
407 CALL keyword_create(keyword, __location__, name="EMAX_SPLINE", &
408 description="Specify the maximum value of the potential up to which"// &
409 " splines will be constructed", &
410 usage="EMAX_SPLINE <REAL>", &
411 default_r_val=0.5_dp, unit_str="hartree")
412 CALL section_add_keyword(section, keyword)
413 CALL keyword_release(keyword)
414
415 CALL keyword_create(keyword, __location__, name="EMAX_ACCURACY", &
416 description="Specify the maximum value of energy used to check the accuracy"// &
417 " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
418 " generally do not satisfy the requested accuracy", &
419 usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
420 CALL section_add_keyword(section, keyword)
421 CALL keyword_release(keyword)
422
423 CALL keyword_create(keyword, __location__, name="EPS_SPLINE", &
424 description="Specify the threshold for the choice of the number of"// &
425 " points used in the splines (comparing the splined value with the"// &
426 " analytically evaluated one)", &
427 usage="EPS_SPLINE <REAL>", default_r_val=1.0e-7_dp, unit_str="hartree")
428 CALL section_add_keyword(section, keyword)
429 CALL keyword_release(keyword)
430
431 CALL keyword_create( &
432 keyword, __location__, name="NPOINTS", &
433 description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
434 usage="NPOINTS 1024", default_i_val=-1)
435 CALL section_add_keyword(section, keyword)
436 CALL keyword_release(keyword)
437
438 CALL keyword_create(keyword, __location__, name="UNIQUE_SPLINE", &
439 description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
440 " of different optimal splines for each kind of potential", &
441 usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.true., default_l_val=.false.)
442 CALL section_add_keyword(section, keyword)
443 CALL keyword_release(keyword)
444
445 END SUBROUTINE create_spline_section
446
447! **************************************************************************************************
448!> \brief This section specifies the torsion of the MM atoms
449!> \param section the section to create
450!> \author teo
451! **************************************************************************************************
452 SUBROUTINE create_torsion_section(section)
453 TYPE(section_type), POINTER :: section
454
455 TYPE(keyword_type), POINTER :: keyword
456
457 cpassert(.NOT. ASSOCIATED(section))
458 CALL section_create(section, __location__, name="TORSION", &
459 description="Specifies the torsion potential of the MM system.", &
460 n_keywords=1, n_subsections=0, repeats=.true.)
461
462 NULLIFY (keyword)
463 CALL keyword_create(keyword, __location__, name="ATOMS", &
464 description="Defines the atomic kinds involved in the tors.", &
465 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
466 n_var=4)
467 CALL section_add_keyword(section, keyword)
468 CALL keyword_release(keyword)
469
470 CALL keyword_create(keyword, __location__, name="KIND", &
471 description="Define the kind of torsion potential", &
472 usage="KIND CHARMM", &
473 enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
474 enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
475 "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
476 "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
477 "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
478 "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
479 enum_i_vals=(/do_ff_charmm, &
480 do_ff_g87, &
481 do_ff_g96, &
482 do_ff_amber, &
483 do_ff_opls/), &
484 default_i_val=do_ff_charmm)
485 CALL section_add_keyword(section, keyword)
486 CALL keyword_release(keyword)
487
488 CALL keyword_create(keyword, __location__, name="K", &
489 description="Defines the force constant of the potential", &
490 usage="K {real}", type_of_var=real_t, &
491 n_var=1, unit_str="hartree")
492 CALL section_add_keyword(section, keyword)
493 CALL keyword_release(keyword)
494
495 CALL keyword_create(keyword, __location__, name="PHI0", &
496 description="Defines the phase of the potential.", &
497 usage="PHI0 {real}", type_of_var=real_t, &
498 n_var=1, unit_str="rad", default_r_val=0.0_dp)
499 CALL section_add_keyword(section, keyword)
500 CALL keyword_release(keyword)
501
502 CALL keyword_create(keyword, __location__, name="M", &
503 description="Defines the multiplicity of the potential.", &
504 usage="M {integer}", type_of_var=integer_t, &
505 n_var=1)
506 CALL section_add_keyword(section, keyword)
507 CALL keyword_release(keyword)
508
509 END SUBROUTINE create_torsion_section
510
511! **************************************************************************************************
512!> \brief This section specifies the improper torsion of the MM atoms
513!> \param section the section to create
514!> \author louis vanduyfhuys
515! **************************************************************************************************
516 SUBROUTINE create_improper_section(section)
517 TYPE(section_type), POINTER :: section
518
519 TYPE(keyword_type), POINTER :: keyword
520
521 cpassert(.NOT. ASSOCIATED(section))
522 CALL section_create(section, __location__, name="IMPROPER", &
523 description="Specifies the improper torsion potential of the MM system.", &
524 n_keywords=1, n_subsections=0, repeats=.true.)
525
526 NULLIFY (keyword)
527 CALL keyword_create(keyword, __location__, name="ATOMS", &
528 description="Defines the atomic kinds involved in the improper tors.", &
529 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
530 n_var=4)
531 CALL section_add_keyword(section, keyword)
532 CALL keyword_release(keyword)
533
534 CALL keyword_create(keyword, __location__, name="KIND", &
535 description="Define the kind of improper torsion potential", &
536 usage="KIND CHARMM", &
537 enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
538 enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", &
539 "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
540 "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
541 "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
542 enum_i_vals=(/do_ff_charmm, &
543 do_ff_g87, &
544 do_ff_g96, &
545 do_ff_harmonic/), &
546 default_i_val=do_ff_charmm)
547 CALL section_add_keyword(section, keyword)
548 CALL keyword_release(keyword)
549
550 CALL keyword_create(keyword, __location__, name="K", &
551 description="Defines the force constant of the potential", &
552 usage="K {real}", type_of_var=real_t, &
553 n_var=1, unit_str="hartree*rad^-2")
554 CALL section_add_keyword(section, keyword)
555 CALL keyword_release(keyword)
556
557 CALL keyword_create(keyword, __location__, name="PHI0", &
558 description="Defines the phase of the potential.", &
559 usage="PHI0 {real}", type_of_var=real_t, &
560 n_var=1, unit_str="rad")
561 CALL section_add_keyword(section, keyword)
562 CALL keyword_release(keyword)
563
564 END SUBROUTINE create_improper_section
565
566! **************************************************************************************************
567!> \brief This section specifies the out of plane bend of the MM atoms
568!> \param section the section to create
569!> \author louis vanduyfhuys
570! **************************************************************************************************
571 SUBROUTINE create_opbend_section(section)
572 TYPE(section_type), POINTER :: section
573
574 TYPE(keyword_type), POINTER :: keyword
575
576 cpassert(.NOT. ASSOCIATED(section))
577 CALL section_create(section, __location__, name="OPBEND", &
578 description="Specifies the out of plane bend potential of the MM system."// &
579 " (Only defined for atom quadruples which are also defined as an improper"// &
580 " pattern in the topology.)", &
581 n_keywords=1, n_subsections=0, repeats=.true.)
582
583 NULLIFY (keyword)
584 CALL keyword_create(keyword, __location__, name="ATOMS", &
585 description="Defines the atomic kinds involved in the opbend.", &
586 usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
587 n_var=4)
588 CALL section_add_keyword(section, keyword)
589 CALL keyword_release(keyword)
590
591 CALL keyword_create(keyword, __location__, name="KIND", &
592 description="Define the kind of out of plane bend potential", &
593 usage="KIND HARMONIC", &
594 enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
595 enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
596 "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
597 "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
598 "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
599 enum_i_vals=(/do_ff_harmonic, &
600 do_ff_mm2, &
601 do_ff_mm3, &
602 do_ff_mm4/), &
603 default_i_val=do_ff_harmonic)
604 CALL section_add_keyword(section, keyword)
605 CALL keyword_release(keyword)
606
607 CALL keyword_create(keyword, __location__, name="K", &
608 description="Defines the force constant of the potential", &
609 usage="K {real}", type_of_var=real_t, &
610 n_var=1, unit_str="hartree*rad^-2")
611 CALL section_add_keyword(section, keyword)
612 CALL keyword_release(keyword)
613
614 CALL keyword_create(keyword, __location__, name="PHI0", &
615 description="Defines the phase of the potential.", &
616 usage="PHI0 {real}", type_of_var=real_t, &
617 n_var=1, unit_str="rad")
618 CALL section_add_keyword(section, keyword)
619 CALL keyword_release(keyword)
620
621 END SUBROUTINE create_opbend_section
622
623! **************************************************************************************************
624!> \brief This section specifies the bend of the MM atoms
625!> \param section the section to create
626!> \author teo
627! **************************************************************************************************
628 SUBROUTINE create_bend_section(section)
629 TYPE(section_type), POINTER :: section
630
631 TYPE(keyword_type), POINTER :: keyword
632 TYPE(section_type), POINTER :: subsection
633
634 cpassert(.NOT. ASSOCIATED(section))
635 CALL section_create(section, __location__, name="BEND", &
636 description="Specifies the bend potential of the MM system.", &
637 n_keywords=11, n_subsections=1, repeats=.true.)
638
639 NULLIFY (keyword, subsection)
640
641 CALL keyword_create(keyword, __location__, name="ATOMS", &
642 description="Defines the atomic kinds involved in the bend.", &
643 usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
644 n_var=3)
645 CALL section_add_keyword(section, keyword)
646 CALL keyword_release(keyword)
647
648 CALL keyword_create( &
649 keyword, __location__, name="KIND", &
650 description="Define the kind of bend potential", &
651 usage="KIND HARMONIC", &
652 enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
653 "LEGENDRE"), &
654 enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
655 "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
656 "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657 "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
658 "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
659 "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
660 "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
661 " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
662 "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
663 " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
664 " KBS32*(R32-R032)*(THETA-THETA0)", &
665 "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
666 enum_i_vals=(/do_ff_harmonic, &
667 do_ff_charmm, &
668 do_ff_amber, &
669 do_ff_g87, &
670 do_ff_g96, &
671 do_ff_cubic, &
672 do_ff_mixed_bend_stretch, &
673 do_ff_mm3, &
674 do_ff_legendre/), &
675 default_i_val=do_ff_charmm)
676 CALL section_add_keyword(section, keyword)
677 CALL keyword_release(keyword)
678
679 CALL keyword_create(keyword, __location__, name="K", &
680 description="Defines the force constant of the potential", &
681 usage="K {real}", type_of_var=real_t, &
682 n_var=1, unit_str="hartree*rad^-2")
683 CALL section_add_keyword(section, keyword)
684 CALL keyword_release(keyword)
685
686 CALL keyword_create(keyword, __location__, name="CB", &
687 description="Defines the the cubic force constant of the bend", &
688 usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
689 n_var=1, unit_str="rad^-1")
690 CALL section_add_keyword(section, keyword)
691 CALL keyword_release(keyword)
692
693 CALL keyword_create(keyword, __location__, name="R012", &
694 description="Mixed bend stretch parameter", &
695 usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
696 n_var=1, unit_str="bohr")
697 CALL section_add_keyword(section, keyword)
698 CALL keyword_release(keyword)
699 CALL keyword_create(keyword, __location__, name="R032", &
700 description="Mixed bend stretch parameter", &
701 usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
702 n_var=1, unit_str="bohr")
703 CALL section_add_keyword(section, keyword)
704 CALL keyword_release(keyword)
705 CALL keyword_create(keyword, __location__, name="KBS12", &
706 description="Mixed bend stretch parameter", &
707 usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
708 n_var=1, unit_str="hartree*bohr^-1*rad^-1")
709 CALL section_add_keyword(section, keyword)
710 CALL keyword_release(keyword)
711 CALL keyword_create(keyword, __location__, name="KBS32", &
712 description="Mixed bend stretch parameter", &
713 usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
714 n_var=1, unit_str="hartree*bohr^-1*rad^-1")
715 CALL section_add_keyword(section, keyword)
716 CALL keyword_release(keyword)
717 CALL keyword_create(keyword, __location__, name="KSS", &
718 description="Mixed bend stretch parameter", &
719 usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
720 n_var=1, unit_str="hartree*bohr^-2")
721 CALL section_add_keyword(section, keyword)
722 CALL keyword_release(keyword)
723
724 CALL keyword_create(keyword, __location__, name="THETA0", &
725 description="Defines the equilibrium angle.", &
726 usage="THETA0 {real}", type_of_var=real_t, &
727 n_var=1, unit_str='rad')
728 CALL section_add_keyword(section, keyword)
729 CALL keyword_release(keyword)
730
731 CALL keyword_create(keyword, __location__, name="LEGENDRE", &
732 description="Specifies the coefficients for the legendre"// &
733 " expansion of the bending potential."// &
734 " 'THETA0' and 'K' are not used, but need to be specified."// &
735 " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
736 default_r_val=0.0d0, type_of_var=real_t, &
737 n_var=-1, unit_str="hartree")
738 CALL section_add_keyword(section, keyword)
739 CALL keyword_release(keyword)
740
741 ! Create the Urey-Bradley section
742 CALL create_bond_section(subsection, "UB")
743 CALL section_add_subsection(section, subsection)
744 CALL section_release(subsection)
745
746 END SUBROUTINE create_bend_section
747
748! **************************************************************************************************
749!> \brief This section specifies the bond of the MM atoms
750!> \param section the section to create
751!> \param label ...
752!> \author teo
753! **************************************************************************************************
754 SUBROUTINE create_bond_section(section, label)
755 TYPE(section_type), POINTER :: section
756 CHARACTER(LEN=*), INTENT(IN) :: label
757
758 CHARACTER(LEN=default_string_length) :: tag
759 TYPE(keyword_type), POINTER :: keyword
760
761 cpassert(.NOT. ASSOCIATED(section))
762 NULLIFY (keyword)
763
764 IF (trim(label) == "UB") THEN
765 tag = " Urey-Bradley "
766 CALL section_create(section, __location__, name=trim(label), &
767 description="Specifies the Urey-Bradley potential between the external atoms"// &
768 " defining the angle", &
769 n_keywords=1, n_subsections=0, repeats=.false.)
770
771 ELSE
772 tag = " Bond "
773 CALL section_create(section, __location__, name=trim(label), &
774 description="Specifies the bond potential", &
775 n_keywords=1, n_subsections=0, repeats=.true.)
776
777 CALL keyword_create(keyword, __location__, name="ATOMS", &
778 description="Defines the atomic kinds involved in the bond.", &
779 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
780 n_var=2)
781 CALL section_add_keyword(section, keyword)
782 CALL keyword_release(keyword)
783 END IF
784
785 CALL keyword_create(keyword, __location__, name="KIND", &
786 description="Define the kind of"//trim(tag)//"potential.", &
787 usage="KIND HARMONIC", &
788 enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
789 "MORSE", "CUBIC", "FUES"), &
790 enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
791 "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
792 "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793 "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
794 "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
795 "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
796 "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
797 "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
798 "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
799 enum_i_vals=(/do_ff_harmonic, &
800 do_ff_charmm, &
801 do_ff_amber, &
802 do_ff_g87, &
803 do_ff_g96, &
804 do_ff_quartic, &
805 do_ff_morse, &
806 do_ff_cubic, &
807 do_ff_fues/), &
808 default_i_val=do_ff_charmm)
809 CALL section_add_keyword(section, keyword)
810 CALL keyword_release(keyword)
811
812 CALL keyword_create(keyword, __location__, name="K", &
813 description="Defines the force constant of the potential. "// &
814 "For MORSE potentials 2 numbers are expected. "// &
815 "For QUARTIC potentials 3 numbers are expected.", &
816 usage="K {real}", type_of_var=real_t, &
817 n_var=-1, unit_str="internal_cp2k")
818 CALL section_add_keyword(section, keyword)
819 CALL keyword_release(keyword)
820
821 CALL keyword_create(keyword, __location__, name="CS", &
822 description="Defines the cubic stretch term.", &
823 usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
824 n_var=1, unit_str="bohr^-1")
825 CALL section_add_keyword(section, keyword)
826 CALL keyword_release(keyword)
827
828 CALL keyword_create(keyword, __location__, name="R0", &
829 description="Defines the equilibrium distance.", &
830 usage="R0 {real}", type_of_var=real_t, &
831 n_var=1, unit_str="bohr")
832 CALL section_add_keyword(section, keyword)
833 CALL keyword_release(keyword)
834
835 END SUBROUTINE create_bond_section
836
837! **************************************************************************************************
838!> \brief This section specifies the charge of the MM atoms
839!> \param section the section to create
840!> \author teo
841! **************************************************************************************************
842 SUBROUTINE create_charges_section(section)
843 TYPE(section_type), POINTER :: section
844
845 TYPE(keyword_type), POINTER :: keyword
846
847 cpassert(.NOT. ASSOCIATED(section))
848 CALL section_create(section, __location__, name="charges", &
849 description="Allow to specify an array of classical charges, thus avoiding the"// &
850 " packing and permitting the usage of different charges for same atomic types.", &
851 n_keywords=1, n_subsections=0, repeats=.false.)
852
853 NULLIFY (keyword)
854 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
855 description="Value of the charge for the individual atom. Order MUST reflect"// &
856 " the one specified for the geometry.", repeats=.true., usage="{Real}", &
857 type_of_var=real_t)
858 CALL section_add_keyword(section, keyword)
859 CALL keyword_release(keyword)
860
861 END SUBROUTINE create_charges_section
862
863! **************************************************************************************************
864!> \brief This section specifies the charge of the MM atoms
865!> \param section the section to create
866!> \author teo
867! **************************************************************************************************
868 SUBROUTINE create_charge_section(section)
869 TYPE(section_type), POINTER :: section
870
871 TYPE(keyword_type), POINTER :: keyword
872
873 cpassert(.NOT. ASSOCIATED(section))
874 CALL section_create(section, __location__, name="charge", &
875 description="This section specifies the charge of the MM atoms", &
876 n_keywords=1, n_subsections=0, repeats=.true.)
877
878 NULLIFY (keyword)
879
880 CALL keyword_create(keyword, __location__, name="ATOM", &
881 description="Defines the atomic kind of the charge.", &
882 usage="ATOM {KIND1}", type_of_var=char_t, &
883 n_var=1)
884 CALL section_add_keyword(section, keyword)
885 CALL keyword_release(keyword)
886
887 CALL keyword_create(keyword, __location__, name="CHARGE", &
888 description="Defines the charge of the MM atom in electron charge unit.", &
889 usage="CHARGE {real}", type_of_var=real_t, &
890 n_var=1)
891 CALL section_add_keyword(section, keyword)
892 CALL keyword_release(keyword)
893
894 END SUBROUTINE create_charge_section
895
896! **************************************************************************************************
897!> \brief This section specifies the isotropic polarizability of the MM atoms
898!> \param section the section to create
899!> \author Marcel Baer
900! **************************************************************************************************
901 SUBROUTINE create_quadrupole_section(section)
902 TYPE(section_type), POINTER :: section
903
904 TYPE(keyword_type), POINTER :: keyword
905
906 cpassert(.NOT. ASSOCIATED(section))
907 CALL section_create( &
908 section, __location__, name="QUADRUPOLE", &
909 description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
910 "Needs KEYWORD POL_SCF in POISSON secton", &
911 n_keywords=1, n_subsections=0, repeats=.true.)
912
913 NULLIFY (keyword)
914
915 CALL keyword_create(keyword, __location__, name="ATOM", &
916 description="Defines the atomic kind of the SCF quadrupole.", &
917 usage="ATOM {KIND1}", type_of_var=char_t, &
918 n_var=1)
919 CALL section_add_keyword(section, keyword)
920 CALL keyword_release(keyword)
921
922 CALL keyword_create(keyword, __location__, name="CPOL", &
923 description="Defines the isotropic polarizability of the MM atom.", &
924 usage="CPOL {real}", type_of_var=real_t, &
925 n_var=1, unit_str='internal_cp2k')
926 CALL section_add_keyword(section, keyword)
927 CALL keyword_release(keyword)
928
929 END SUBROUTINE create_quadrupole_section
930
931! **************************************************************************************************
932!> \brief This section specifies the isotropic polarizability of the MM atoms
933!> \param section the section to create
934!> \author Marcel Baer
935! **************************************************************************************************
936 SUBROUTINE create_dipole_section(section)
937 TYPE(section_type), POINTER :: section
938
939 TYPE(keyword_type), POINTER :: keyword
940 TYPE(section_type), POINTER :: subsection
941
942 cpassert(.NOT. ASSOCIATED(section))
943 CALL section_create(section, __location__, name="DIPOLE", &
944 description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
945 "Needs KEYWORD POL_SCF in POISSON secton", &
946 n_keywords=1, n_subsections=1, repeats=.true.)
947
948 NULLIFY (subsection, keyword)
949
950 CALL keyword_create(keyword, __location__, name="ATOM", &
951 description="Defines the atomic kind of the SCF dipole.", &
952 usage="ATOM {KIND1}", type_of_var=char_t, &
953 n_var=1)
954 CALL section_add_keyword(section, keyword)
955 CALL keyword_release(keyword)
956
957 CALL keyword_create(keyword, __location__, name="APOL", &
958 description="Defines the isotropic polarizability of the MM atom.", &
959 usage="APOL {real}", type_of_var=real_t, &
960 n_var=1, unit_str='angstrom^3')
961 CALL section_add_keyword(section, keyword)
962 CALL keyword_release(keyword)
963
964 CALL create_damping_section(subsection)
965 CALL section_add_subsection(section, subsection)
966 CALL section_release(subsection)
967 END SUBROUTINE create_dipole_section
968
969! **************************************************************************************************
970!> \brief This section specifies the idamping parameters for polarizable atoms
971!> \param section the section to create
972!> \author Rodolphe Vuilleumier
973! **************************************************************************************************
974 SUBROUTINE create_damping_section(section)
975 TYPE(section_type), POINTER :: section
976
977 TYPE(keyword_type), POINTER :: keyword
978
979 cpassert(.NOT. ASSOCIATED(section))
980 CALL section_create(section, __location__, name="DAMPING", &
981 description="This section specifies optional electric field damping for the polarizable atoms. ", &
982 n_keywords=4, n_subsections=0, repeats=.true.)
983
984 NULLIFY (keyword)
985
986 CALL keyword_create(keyword, __location__, name="ATOM", &
987 description="Defines the atomic kind for this damping function.", &
988 usage="ATOM {KIND1}", type_of_var=char_t, &
989 n_var=1)
990 CALL section_add_keyword(section, keyword)
991 CALL keyword_release(keyword)
992
993 CALL keyword_create(keyword, __location__, name="TYPE", &
994 description="Defines the damping type.", &
995 usage="TYPE {string}", type_of_var=char_t, &
996 n_var=1, default_c_val="TANG-TOENNIES")
997 CALL section_add_keyword(section, keyword)
998 CALL keyword_release(keyword)
999
1000 CALL keyword_create(keyword, __location__, name="ORDER", &
1001 description="Defines the order for this damping.", &
1002 usage="ORDER {integer}", type_of_var=integer_t, &
1003 n_var=1, default_i_val=3)
1004 CALL section_add_keyword(section, keyword)
1005 CALL keyword_release(keyword)
1006
1007 CALL keyword_create(keyword, __location__, name="BIJ", &
1008 description="Defines the BIJ parameter for this damping.", &
1009 usage="BIJ {real}", type_of_var=real_t, &
1010 n_var=1, unit_str='angstrom^-1')
1011 CALL section_add_keyword(section, keyword)
1012 CALL keyword_release(keyword)
1013
1014 CALL keyword_create(keyword, __location__, name="CIJ", &
1015 description="Defines the CIJ parameter for this damping.", &
1016 usage="CIJ {real}", type_of_var=real_t, &
1017 n_var=1, unit_str='')
1018 CALL section_add_keyword(section, keyword)
1019 CALL keyword_release(keyword)
1020
1021 END SUBROUTINE create_damping_section
1022
1023! **************************************************************************************************
1024!> \brief This section specifies the charge of the MM atoms
1025!> \param section the section to create
1026!> \author teo
1027! **************************************************************************************************
1028 SUBROUTINE create_shell_section(section)
1029 TYPE(section_type), POINTER :: section
1030
1031 TYPE(keyword_type), POINTER :: keyword
1032
1033 cpassert(.NOT. ASSOCIATED(section))
1034 CALL section_create(section, __location__, name="SHELL", &
1035 description="This section specifies the parameters for shell-model potentials", &
1036 n_keywords=6, n_subsections=0, repeats=.true., &
1037 citations=(/dick1958, mitchell1993, devynck2012/))
1038
1039 NULLIFY (keyword)
1040
1041 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1042 description="The kind for which the shell potential parameters are given ", &
1043 usage="H", default_c_val="DEFAULT")
1044 CALL section_add_keyword(section, keyword)
1045 CALL keyword_release(keyword)
1046
1047 CALL keyword_create(keyword, __location__, name="CORE_CHARGE", &
1048 variants=(/"CORE"/), &
1049 description="Partial charge assigned to the core (electron charge units)", &
1050 usage="CORE_CHARGE {real}", &
1051 default_r_val=0.0_dp)
1052 CALL section_add_keyword(section, keyword)
1053 CALL keyword_release(keyword)
1054
1055 CALL keyword_create(keyword, __location__, name="SHELL_CHARGE", &
1056 variants=(/"SHELL"/), &
1057 description="Partial charge assigned to the shell (electron charge units)", &
1058 usage="SHELL_CHARGE {real}", &
1059 default_r_val=0.0_dp)
1060 CALL section_add_keyword(section, keyword)
1061 CALL keyword_release(keyword)
1062
1063 CALL keyword_create(keyword, __location__, name="MASS_FRACTION", &
1064 variants=(/"MASS"/), &
1065 description="Fraction of the mass of the atom to be assigned to the shell", &
1066 usage="MASS_FRACTION {real}", &
1067 default_r_val=0.1_dp)
1068 CALL section_add_keyword(section, keyword)
1069 CALL keyword_release(keyword)
1070
1071 CALL keyword_create(keyword, __location__, name="K2_SPRING", &
1072 variants=s2a("K2", "SPRING"), &
1073 description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1074 "binding a core-shell pair when a core-shell potential is employed.", &
1075 repeats=.false., &
1076 usage="K2_SPRING {real}", &
1077 default_r_val=-1.0_dp, &
1078 unit_str="hartree*bohr^-2")
1079 CALL section_add_keyword(section, keyword)
1080 CALL keyword_release(keyword)
1081
1082 CALL keyword_create(keyword, __location__, name="K4_SPRING", &
1083 variants=s2a("K4"), &
1084 description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1085 "binding a core-shell pair when a core-shell potential is employed. "// &
1086 "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1087 repeats=.false., &
1088 usage="K4_SPRING {real}", &
1089 default_r_val=0.0_dp, &
1090 unit_str="hartree*bohr^-4")
1091 CALL section_add_keyword(section, keyword)
1092 CALL keyword_release(keyword)
1093
1094 CALL keyword_create(keyword, __location__, name="MAX_DISTANCE", &
1095 description="Assign a maximum elongation of the spring, "// &
1096 "if negative no limit is imposed", &
1097 usage="MAX_DISTANCE 0.0", &
1098 default_r_val=-1.0_dp, &
1099 unit_str="angstrom")
1100 CALL section_add_keyword(section, keyword)
1101 CALL keyword_release(keyword)
1102
1103 CALL keyword_create(keyword, __location__, name="SHELL_CUTOFF", &
1104 description="Define a screening function to exclude some neighbors "// &
1105 "of the shell when electrostatic interaction are considered, "// &
1106 "if negative no screening is operated", &
1107 usage="SHELL_CUTOFF -1.0", &
1108 default_r_val=-1.0_dp, &
1109 unit_str="angstrom")
1110 CALL section_add_keyword(section, keyword)
1111 CALL keyword_release(keyword)
1112
1113 END SUBROUTINE create_shell_section
1114
1115! **************************************************************************************************
1116!> \brief This section specifies the input parameters for 1-4 NON-BONDED
1117!> Interactions
1118!> \param section the section to create
1119!> \author teo
1120! **************************************************************************************************
1121 SUBROUTINE create_nonbonded14_section(section)
1122 TYPE(section_type), POINTER :: section
1123
1124 TYPE(section_type), POINTER :: subsection
1125
1126 cpassert(.NOT. ASSOCIATED(section))
1127 CALL section_create(section, __location__, name="nonbonded14", &
1128 description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1129 n_keywords=1, n_subsections=0, repeats=.false.)
1130
1131 NULLIFY (subsection)
1132 CALL create_lj_section(subsection)
1133 CALL section_add_subsection(section, subsection)
1134 CALL section_release(subsection)
1135
1136 CALL create_williams_section(subsection)
1137 CALL section_add_subsection(section, subsection)
1138 CALL section_release(subsection)
1139
1140 CALL create_goodwin_section(subsection)
1141 CALL section_add_subsection(section, subsection)
1142 CALL section_release(subsection)
1143
1144 CALL create_genpot_section(subsection)
1145 CALL section_add_subsection(section, subsection)
1146 CALL section_release(subsection)
1147
1148 END SUBROUTINE create_nonbonded14_section
1149
1150! **************************************************************************************************
1151!> \brief This section specifies the input parameters for 1-4 NON-BONDED
1152!> Interactions
1153!> \param section the section to create
1154!> \author teo
1155! **************************************************************************************************
1156 SUBROUTINE create_nonbonded_section(section)
1157 TYPE(section_type), POINTER :: section
1158
1159 TYPE(section_type), POINTER :: subsection
1160
1161 cpassert(.NOT. ASSOCIATED(section))
1162 CALL section_create(section, __location__, name="nonbonded", &
1163 description="This section specifies the input parameters for NON-BONDED interactions.", &
1164 n_keywords=1, n_subsections=0, repeats=.false.)
1165
1166 NULLIFY (subsection)
1167 CALL create_lj_section(subsection)
1168 CALL section_add_subsection(section, subsection)
1169 CALL section_release(subsection)
1170
1171 CALL create_williams_section(subsection)
1172 CALL section_add_subsection(section, subsection)
1173 CALL section_release(subsection)
1174
1175 CALL create_eam_section(subsection)
1176 CALL section_add_subsection(section, subsection)
1177 CALL section_release(subsection)
1178
1179 CALL create_quip_section(subsection)
1180 CALL section_add_subsection(section, subsection)
1181 CALL section_release(subsection)
1182
1183 CALL create_nequip_section(subsection)
1184 CALL section_add_subsection(section, subsection)
1185 CALL section_release(subsection)
1186
1187 CALL create_allegro_section(subsection)
1188 CALL section_add_subsection(section, subsection)
1189 CALL section_release(subsection)
1190
1191 CALL create_deepmd_section(subsection)
1192 CALL section_add_subsection(section, subsection)
1193 CALL section_release(subsection)
1194
1195 CALL create_goodwin_section(subsection)
1196 CALL section_add_subsection(section, subsection)
1197 CALL section_release(subsection)
1198
1199 CALL create_ipbv_section(subsection)
1200 CALL section_add_subsection(section, subsection)
1201 CALL section_release(subsection)
1202
1203 CALL create_bmhft_section(subsection)
1204 CALL section_add_subsection(section, subsection)
1205 CALL section_release(subsection)
1206
1207 CALL create_bmhftd_section(subsection)
1208 CALL section_add_subsection(section, subsection)
1209 CALL section_release(subsection)
1210
1211 CALL create_buck4r_section(subsection)
1212 CALL section_add_subsection(section, subsection)
1213 CALL section_release(subsection)
1214
1215 CALL create_buckmorse_section(subsection)
1216 CALL section_add_subsection(section, subsection)
1217 CALL section_release(subsection)
1218
1219 CALL create_genpot_section(subsection)
1220 CALL section_add_subsection(section, subsection)
1221 CALL section_release(subsection)
1222
1223 CALL create_tersoff_section(subsection)
1224 CALL section_add_subsection(section, subsection)
1225 CALL section_release(subsection)
1226
1227 CALL create_siepmann_section(subsection)
1228 CALL section_add_subsection(section, subsection)
1229 CALL section_release(subsection)
1230
1231 CALL create_gal_section(subsection)
1232 CALL section_add_subsection(section, subsection)
1233 CALL section_release(subsection)
1234
1235 CALL create_gal21_section(subsection)
1236 CALL section_add_subsection(section, subsection)
1237 CALL section_release(subsection)
1238
1239 CALL create_tabpot_section(subsection)
1240 CALL section_add_subsection(section, subsection)
1241 CALL section_release(subsection)
1242
1243 END SUBROUTINE create_nonbonded_section
1244
1245! **************************************************************************************************
1246!> \brief This section specifies the input parameters for generation of
1247!> neighbor lists
1248!> \param section the section to create
1249!> \author teo [07.2007] - Zurich University
1250! **************************************************************************************************
1251 SUBROUTINE create_neighbor_lists_section(section)
1252 TYPE(section_type), POINTER :: section
1253
1254 TYPE(keyword_type), POINTER :: keyword
1255
1256 NULLIFY (keyword)
1257 cpassert(.NOT. ASSOCIATED(section))
1258 CALL section_create(section, __location__, name="neighbor_lists", &
1259 description="This section specifies the input parameters for the construction of"// &
1260 " neighbor lists.", &
1261 n_keywords=1, n_subsections=0, repeats=.false.)
1262
1263 CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
1264 description="Defines the Verlet Skin for the generation of the neighbor lists", &
1265 usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1266 unit_str="angstrom"), &
1267 unit_str="angstrom")
1268 CALL section_add_keyword(section, keyword)
1269 CALL keyword_release(keyword)
1270
1271 CALL keyword_create(keyword, __location__, name="neighbor_lists_from_scratch", &
1272 description="This keyword enables the building of the neighbouring list from scratch.", &
1273 usage="neighbor_lists_from_scratch logical", &
1274 default_l_val=.false., lone_keyword_l_val=.true.)
1275 CALL section_add_keyword(section, keyword)
1276 CALL keyword_release(keyword)
1277
1278 CALL keyword_create(keyword, __location__, name="GEO_CHECK", &
1279 description="This keyword enables the check that two atoms are never below the minimum"// &
1280 " value used to construct the splines during the construction of the neighbouring list."// &
1281 " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1282 " value of the radius used to generate the splines.", &
1283 usage="GEO_CHECK", &
1284 default_l_val=.true., lone_keyword_l_val=.true.)
1285 CALL section_add_keyword(section, keyword)
1286 CALL keyword_release(keyword)
1287
1288 END SUBROUTINE create_neighbor_lists_section
1289
1290! **************************************************************************************************
1291!> \brief This section specifies the input parameters for a generic potential form
1292!> \param section the section to create
1293!> \author teo
1294! **************************************************************************************************
1295 SUBROUTINE create_genpot_section(section)
1296 TYPE(section_type), POINTER :: section
1297
1298 TYPE(keyword_type), POINTER :: keyword
1299
1300 cpassert(.NOT. ASSOCIATED(section))
1301 CALL section_create(section, __location__, name="GENPOT", &
1302 description="This section specifies the input parameters for a generic potential type. "// &
1303 "A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// &
1304 "or alternatively ^, whereas symbols for brackets must be (). "// &
1305 "The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// &
1306 "abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// &
1307 "Parsing for intrinsic functions is not case sensitive.", &
1308 n_keywords=1, n_subsections=0, repeats=.true.)
1309
1310 NULLIFY (keyword)
1311
1312 CALL keyword_create(keyword, __location__, name="ATOMS", &
1313 description="Defines the atomic kind involved in the generic potential", &
1314 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1315 n_var=2)
1316 CALL section_add_keyword(section, keyword)
1317 CALL keyword_release(keyword)
1318
1319 CALL keyword_create(keyword, __location__, name="FUNCTION", &
1320 description="Specifies the functional form in mathematical notation.", &
1321 usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, &
1322 n_var=1)
1323 CALL section_add_keyword(section, keyword)
1324 CALL keyword_release(keyword)
1325
1326 CALL keyword_create(keyword, __location__, name="VARIABLES", &
1327 description="Defines the variable of the functional form.", &
1328 usage="VARIABLES x", type_of_var=char_t, &
1329 n_var=-1)
1330 CALL section_add_keyword(section, keyword)
1331 CALL keyword_release(keyword)
1332
1333 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1334 description="Defines the parameters of the functional form", &
1335 usage="PARAMETERS a b D", type_of_var=char_t, &
1336 n_var=-1, repeats=.true.)
1337 CALL section_add_keyword(section, keyword)
1338 CALL keyword_release(keyword)
1339
1340 CALL keyword_create(keyword, __location__, name="VALUES", &
1341 description="Defines the values of parameter of the functional form", &
1342 usage="VALUES ", type_of_var=real_t, &
1343 n_var=-1, repeats=.true., unit_str="internal_cp2k")
1344 CALL section_add_keyword(section, keyword)
1345 CALL keyword_release(keyword)
1346
1347 CALL keyword_create(keyword, __location__, name="UNITS", &
1348 description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1349 "It is assumed that the corresponding parameter value is specified in this unit.", &
1350 usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1351 n_var=-1, repeats=.true.)
1352 CALL section_add_keyword(section, keyword)
1353 CALL keyword_release(keyword)
1354
1355 CALL keyword_create(keyword, __location__, name="RCUT", &
1356 description="Defines the cutoff parameter of the generic potential", &
1357 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1358 unit_str="angstrom"), &
1359 unit_str="angstrom")
1360 CALL section_add_keyword(section, keyword)
1361 CALL keyword_release(keyword)
1362
1363 CALL keyword_create(keyword, __location__, name="RMIN", &
1364 description="Defines the lower bound of the potential. If not set the range is the"// &
1365 " full range generate by the spline", usage="RMIN {real}", &
1366 type_of_var=real_t, unit_str="angstrom")
1367 CALL section_add_keyword(section, keyword)
1368 CALL keyword_release(keyword)
1369
1370 CALL keyword_create(keyword, __location__, name="RMAX", &
1371 description="Defines the upper bound of the potential. If not set the range is the"// &
1372 " full range generate by the spline", usage="RMAX {real}", &
1373 type_of_var=real_t, unit_str="angstrom")
1374 CALL section_add_keyword(section, keyword)
1375 CALL keyword_release(keyword)
1376
1377 END SUBROUTINE create_genpot_section
1378
1379! **************************************************************************************************
1380!> \brief This section specifies the input parameters for EAM potential type
1381!> \param section the section to create
1382!> \author teo
1383! **************************************************************************************************
1384 SUBROUTINE create_eam_section(section)
1385 TYPE(section_type), POINTER :: section
1386
1387 TYPE(keyword_type), POINTER :: keyword
1388
1389 cpassert(.NOT. ASSOCIATED(section))
1390 CALL section_create(section, __location__, name="EAM", &
1391 description="This section specifies the input parameters for EAM potential type.", &
1392 citations=(/foiles1986/), n_keywords=1, n_subsections=0, repeats=.true.)
1393
1394 NULLIFY (keyword)
1395
1396 CALL keyword_create(keyword, __location__, name="ATOMS", &
1397 description="Defines the atomic kind involved in the nonbond potential", &
1398 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1399 n_var=2)
1400 CALL section_add_keyword(section, keyword)
1401 CALL keyword_release(keyword)
1402
1403 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1404 variants=(/"PARMFILE"/), &
1405 description="Specifies the filename that contains the tabulated EAM potential. "// &
1406 "File structure: the first line of the potential file contains a title. "// &
1407 "The second line contains: atomic number, mass and lattice constant. "// &
1408 "These information are parsed but not used in CP2K. The third line contains: "// &
1409 "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1410 "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1411 "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1412 "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1413 "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1414 "and its derivative [ev*au_c^-1].", &
1415 usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1416 CALL section_add_keyword(section, keyword)
1417 CALL keyword_release(keyword)
1418
1419 END SUBROUTINE create_eam_section
1420
1421! **************************************************************************************************
1422!> \brief This section specifies the input parameters for QUIP potential type
1423!> \param section the section to create
1424!> \author teo
1425! **************************************************************************************************
1426 SUBROUTINE create_quip_section(section)
1427 TYPE(section_type), POINTER :: section
1428
1429 TYPE(keyword_type), POINTER :: keyword
1430
1431 cpassert(.NOT. ASSOCIATED(section))
1432 CALL section_create(section, __location__, name="QUIP", &
1433 description="This section specifies the input parameters for QUIP potential type. "// &
1434 "Mainly intended for things like GAP corrections to DFT "// &
1435 "to achieve correlated-wavefunction-like accuracy. "// &
1436 "Requires linking with quip library from <http://www.libatoms.org>.", &
1437 citations=(/quip_ref/), n_keywords=1, n_subsections=0, repeats=.true.)
1438
1439 NULLIFY (keyword)
1440
1441 CALL keyword_create(keyword, __location__, name="ATOMS", &
1442 description="Defines the atomic kinds involved in the QUIP potential. "// &
1443 "For more than 2 elements, &QUIP section must be repeated until each element "// &
1444 "has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T "// &
1445 "in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.", &
1446 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1447 n_var=2)
1448 CALL section_add_keyword(section, keyword)
1449 CALL keyword_release(keyword)
1450
1451 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1452 variants=(/"PARMFILE"/), &
1453 description="Specifies the filename that contains the QUIP potential.", &
1454 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="quip_params.xml")
1455 CALL section_add_keyword(section, keyword)
1456 CALL keyword_release(keyword)
1457
1458 CALL keyword_create(keyword, __location__, name="INIT_ARGS", &
1459 description="Specifies the potential initialization arguments for the QUIP potential. "// &
1460 "If blank (default) first potential defined in QUIP parameter file will be used.", &
1461 usage="INIT_ARGS", default_c_vals=(/""/), &
1462 n_var=-1, type_of_var=char_t)
1463 CALL section_add_keyword(section, keyword)
1464 CALL keyword_release(keyword)
1465
1466 CALL keyword_create(keyword, __location__, name="CALC_ARGS", &
1467 description="Specifies the potential calculation arguments for the QUIP potential.", &
1468 usage="CALC_ARGS", default_c_vals=(/""/), &
1469 n_var=-1, type_of_var=char_t)
1470 CALL section_add_keyword(section, keyword)
1471 CALL keyword_release(keyword)
1472
1473 END SUBROUTINE create_quip_section
1474
1475! **************************************************************************************************
1476!> \brief This section specifies the input parameters for NEQUIP potential type
1477!> \param section the section to create
1478!> \author teo
1479! **************************************************************************************************
1480 SUBROUTINE create_nequip_section(section)
1481 TYPE(section_type), POINTER :: section
1482
1483 TYPE(keyword_type), POINTER :: keyword
1484
1485 cpassert(.NOT. ASSOCIATED(section))
1486 CALL section_create(section, __location__, name="NEQUIP", &
1487 description="This section specifies the input parameters for NEQUIP potential type "// &
1488 "based on equivariant neural networks with message passing. "// &
1489 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1490 citations=(/batzner2022/), n_keywords=1, n_subsections=0, repeats=.false.)
1491
1492 NULLIFY (keyword)
1493
1494 CALL keyword_create(keyword, __location__, name="ATOMS", &
1495 description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1496 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1497 "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1498 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1499 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1500 n_var=-1)
1501 CALL section_add_keyword(section, keyword)
1502 CALL keyword_release(keyword)
1503
1504 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1505 variants=(/"PARMFILE"/), &
1506 description="Specifies the filename that contains the NEQUIP model.", &
1507 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1508 CALL section_add_keyword(section, keyword)
1509 CALL keyword_release(keyword)
1510
1511 CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1512 description="Units of coordinates in the NEQUIP model.pth file.", &
1513 usage="UNIT angstrom", default_c_val="angstrom")
1514 CALL section_add_keyword(section, keyword)
1515 CALL keyword_release(keyword)
1516
1517 CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1518 description="Units of energy in the NEQUIP model.pth file.", &
1519 usage="UNIT hartree", default_c_val="hartree")
1520 CALL section_add_keyword(section, keyword)
1521 CALL keyword_release(keyword)
1522
1523 CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1524 description="Units of the forces in the NEQUIP model.pth file.", &
1525 usage="UNIT hartree/bohr", default_c_val="hartree/bohr")
1526 CALL section_add_keyword(section, keyword)
1527 CALL keyword_release(keyword)
1528
1529 CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1530 description="Units of the cell vectors in the NEQUIP model.pth file.", &
1531 usage="UNIT angstrom", default_c_val="angstrom")
1532 CALL section_add_keyword(section, keyword)
1533 CALL keyword_release(keyword)
1534
1535 END SUBROUTINE create_nequip_section
1536
1537! **************************************************************************************************
1538!> \brief This section specifies the input parameters for ALLEGRO potential type
1539!> \param section the section to create
1540!> \author teo
1541! **************************************************************************************************
1542 SUBROUTINE create_allegro_section(section)
1543 TYPE(section_type), POINTER :: section
1544
1545 TYPE(keyword_type), POINTER :: keyword
1546
1547 cpassert(.NOT. ASSOCIATED(section))
1548 CALL section_create(section, __location__, name="ALLEGRO", &
1549 description="This section specifies the input parameters for ALLEGRO potential type "// &
1550 "based on equivariant neural network potentials. "// &
1551 "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1552 citations=(/musaelian2023/), n_keywords=1, n_subsections=0, repeats=.false.)
1553
1554 NULLIFY (keyword)
1555
1556 CALL keyword_create(keyword, __location__, name="ATOMS", &
1557 description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
1558 "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1559 "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1560 "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1561 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1562 n_var=-1)
1563 CALL section_add_keyword(section, keyword)
1564 CALL keyword_release(keyword)
1565
1566 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1567 variants=(/"PARMFILE"/), &
1568 description="Specifies the filename that contains the ALLEGRO model.", &
1569 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1570 CALL section_add_keyword(section, keyword)
1571 CALL keyword_release(keyword)
1572
1573 CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1574 description="Units of coordinates in the ALLEGRO model.pth file.", &
1575 usage="UNIT angstrom", default_c_val="angstrom")
1576 CALL section_add_keyword(section, keyword)
1577 CALL keyword_release(keyword)
1578
1579 CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1580 description="Units of energy in the ALLEGRO model.pth file.", &
1581 usage="UNIT hartree", default_c_val="hartree")
1582 CALL section_add_keyword(section, keyword)
1583 CALL keyword_release(keyword)
1584
1585 CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1586 description="Units of the forces in the ALLEGRO model.pth file.", &
1587 usage="UNIT hartree/bohr", default_c_val="hartree/bohr")
1588 CALL section_add_keyword(section, keyword)
1589 CALL keyword_release(keyword)
1590
1591 CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1592 description="Units of the cell vectors in the ALLEGRO model.pth file.", &
1593 usage="UNIT angstrom", default_c_val="angstrom")
1594 CALL section_add_keyword(section, keyword)
1595 CALL keyword_release(keyword)
1596
1597 END SUBROUTINE create_allegro_section
1598
1599! **************************************************************************************************
1600!> \brief This section specifies the input parameters for DEEPMD potential type
1601!> \param section the section to create
1602!> \author ybzhuang
1603! **************************************************************************************************
1604 SUBROUTINE create_deepmd_section(section)
1605 TYPE(section_type), POINTER :: section
1606
1607 TYPE(keyword_type), POINTER :: keyword
1608
1609 CALL section_create(section, __location__, name="DEEPMD", &
1610 description="This section specifies the input parameters for Deep Potential type. "// &
1611 "Mainly intended for things like neural network to DFT "// &
1612 "to achieve correlated-wavefunction-like accuracy. "// &
1613 "Requires linking with DeePMD-kit library from "// &
1614 "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1615 "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1616 citations=(/wang2018, zeng2023/), n_keywords=1, n_subsections=0, repeats=.false.)
1617 NULLIFY (keyword)
1618 CALL keyword_create(keyword, __location__, name="ATOMS", &
1619 description="Defines the atomic kinds involved in the Deep Potential. "// &
1620 "Provide a list of each element, "// &
1621 "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1622 usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1623 n_var=-1)
1624 CALL section_add_keyword(section, keyword)
1625 CALL keyword_release(keyword)
1626 CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1627 variants=(/"PARMFILE"/), &
1628 description="Specifies the filename that contains the DeePMD-kit potential.", &
1629 usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1630 CALL section_add_keyword(section, keyword)
1631 CALL keyword_release(keyword)
1632 CALL keyword_create(keyword, __location__, name="ATOMS_DEEPMD_TYPE", &
1633 description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1634 "Provide a list of index, making sure that the mapping "// &
1635 "from the ATOMS list to DeePMD atom types is correct. ", &
1636 usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1637 "{TYPE INTEGER N}", type_of_var=integer_t, &
1638 n_var=-1)
1639 CALL section_add_keyword(section, keyword)
1640 CALL keyword_release(keyword)
1641 END SUBROUTINE create_deepmd_section
1642
1643! **************************************************************************************************
1644!> \brief This section specifies the input parameters for Lennard-Jones potential type
1645!> \param section the section to create
1646!> \author teo
1647! **************************************************************************************************
1648 SUBROUTINE create_lj_section(section)
1649 TYPE(section_type), POINTER :: section
1650
1651 TYPE(keyword_type), POINTER :: keyword
1652
1653 cpassert(.NOT. ASSOCIATED(section))
1654 CALL section_create(section, __location__, name="lennard-jones", &
1655 description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1656 "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1657 n_keywords=1, n_subsections=0, repeats=.true.)
1658
1659 NULLIFY (keyword)
1660
1661 CALL keyword_create(keyword, __location__, name="ATOMS", &
1662 description="Defines the atomic kind involved in the nonbond potential", &
1663 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1664 n_var=2)
1665 CALL section_add_keyword(section, keyword)
1666 CALL keyword_release(keyword)
1667
1668 CALL keyword_create(keyword, __location__, name="EPSILON", &
1669 description="Defines the EPSILON parameter of the LJ potential", &
1670 usage="EPSILON {real}", type_of_var=real_t, &
1671 n_var=1, unit_str="K_e")
1672 CALL section_add_keyword(section, keyword)
1673 CALL keyword_release(keyword)
1674
1675 CALL keyword_create(keyword, __location__, name="SIGMA", &
1676 description="Defines the SIGMA parameter of the LJ potential", &
1677 usage="SIGMA {real}", type_of_var=real_t, &
1678 n_var=1, unit_str="angstrom")
1679 CALL section_add_keyword(section, keyword)
1680 CALL keyword_release(keyword)
1681
1682 CALL keyword_create(keyword, __location__, name="RCUT", &
1683 description="Defines the cutoff parameter of the LJ potential", &
1684 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1685 unit_str="angstrom"), &
1686 unit_str="angstrom")
1687 CALL section_add_keyword(section, keyword)
1688 CALL keyword_release(keyword)
1689
1690 CALL keyword_create(keyword, __location__, name="RMIN", &
1691 description="Defines the lower bound of the potential. If not set the range is the"// &
1692 " full range generate by the spline", usage="RMIN {real}", &
1693 type_of_var=real_t, unit_str="angstrom")
1694 CALL section_add_keyword(section, keyword)
1695 CALL keyword_release(keyword)
1696
1697 CALL keyword_create(keyword, __location__, name="RMAX", &
1698 description="Defines the upper bound of the potential. If not set the range is the"// &
1699 " full range generate by the spline", usage="RMAX {real}", &
1700 type_of_var=real_t, unit_str="angstrom")
1701 CALL section_add_keyword(section, keyword)
1702 CALL keyword_release(keyword)
1703
1704 END SUBROUTINE create_lj_section
1705
1706! **************************************************************************************************
1707!> \brief This section specifies the input parameters for Williams potential type
1708!> \param section the section to create
1709!> \author teo
1710! **************************************************************************************************
1711 SUBROUTINE create_williams_section(section)
1712 TYPE(section_type), POINTER :: section
1713
1714 TYPE(keyword_type), POINTER :: keyword
1715
1716 cpassert(.NOT. ASSOCIATED(section))
1717 CALL section_create(section, __location__, name="williams", &
1718 description="This section specifies the input parameters for WILLIAMS potential type. "// &
1719 "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1720 n_keywords=1, n_subsections=0, repeats=.true.)
1721
1722 NULLIFY (keyword)
1723
1724 CALL keyword_create(keyword, __location__, name="ATOMS", &
1725 description="Defines the atomic kind involved in the nonbond potential", &
1726 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1727 n_var=2)
1728 CALL section_add_keyword(section, keyword)
1729 CALL keyword_release(keyword)
1730
1731 CALL keyword_create(keyword, __location__, name="A", &
1732 description="Defines the A parameter of the Williams potential", &
1733 usage="A {real}", type_of_var=real_t, &
1734 n_var=1, unit_str="K_e")
1735 CALL section_add_keyword(section, keyword)
1736 CALL keyword_release(keyword)
1737
1738 CALL keyword_create(keyword, __location__, name="B", &
1739 description="Defines the B parameter of the Williams potential", &
1740 usage="B {real}", type_of_var=real_t, &
1741 n_var=1, unit_str="angstrom^-1")
1742 CALL section_add_keyword(section, keyword)
1743 CALL keyword_release(keyword)
1744
1745 CALL keyword_create(keyword, __location__, name="C", &
1746 description="Defines the C parameter of the Williams potential", &
1747 usage="C {real}", type_of_var=real_t, &
1748 n_var=1, unit_str="K_e*angstrom^6")
1749 CALL section_add_keyword(section, keyword)
1750 CALL keyword_release(keyword)
1751
1752 CALL keyword_create(keyword, __location__, name="RCUT", &
1753 description="Defines the cutoff parameter of the Williams potential", &
1754 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1755 unit_str="angstrom"), &
1756 unit_str="angstrom")
1757 CALL section_add_keyword(section, keyword)
1758 CALL keyword_release(keyword)
1759
1760 CALL keyword_create(keyword, __location__, name="RMIN", &
1761 description="Defines the lower bound of the potential. If not set the range is the"// &
1762 " full range generate by the spline", usage="RMIN {real}", &
1763 type_of_var=real_t, unit_str="angstrom")
1764 CALL section_add_keyword(section, keyword)
1765 CALL keyword_release(keyword)
1766
1767 CALL keyword_create(keyword, __location__, name="RMAX", &
1768 description="Defines the upper bound of the potential. If not set the range is the"// &
1769 " full range generate by the spline", usage="RMAX {real}", &
1770 type_of_var=real_t, unit_str="angstrom")
1771 CALL section_add_keyword(section, keyword)
1772 CALL keyword_release(keyword)
1773
1774 END SUBROUTINE create_williams_section
1775
1776! **************************************************************************************************
1777!> \brief This section specifies the input parameters for Goodwin potential type
1778!> \param section the section to create
1779!> \author teo
1780! **************************************************************************************************
1781 SUBROUTINE create_goodwin_section(section)
1782 TYPE(section_type), POINTER :: section
1783
1784 TYPE(keyword_type), POINTER :: keyword
1785
1786 cpassert(.NOT. ASSOCIATED(section))
1787 CALL section_create(section, __location__, name="goodwin", &
1788 description="This section specifies the input parameters for GOODWIN potential type. "// &
1789 "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1790 n_keywords=1, n_subsections=0, repeats=.true.)
1791
1792 NULLIFY (keyword)
1793 CALL keyword_create(keyword, __location__, name="ATOMS", &
1794 description="Defines the atomic kind involved in the nonbond potential", &
1795 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1796 n_var=2)
1797 CALL section_add_keyword(section, keyword)
1798 CALL keyword_release(keyword)
1799
1800 CALL keyword_create(keyword, __location__, name="VR0", &
1801 description="Defines the VR0 parameter of the Goodwin potential", &
1802 usage="VR0 {real}", type_of_var=real_t, &
1803 n_var=1, unit_str="K_e")
1804 CALL section_add_keyword(section, keyword)
1805 CALL keyword_release(keyword)
1806
1807 CALL keyword_create(keyword, __location__, name="D", &
1808 description="Defines the D parameter of the Goodwin potential", &
1809 usage="D {real}", type_of_var=real_t, &
1810 n_var=1, unit_str="angstrom")
1811 CALL section_add_keyword(section, keyword)
1812 CALL keyword_release(keyword)
1813
1814 CALL keyword_create(keyword, __location__, name="DC", &
1815 description="Defines the DC parameter of the Goodwin potential", &
1816 usage="DC {real}", type_of_var=real_t, &
1817 n_var=1, unit_str="angstrom")
1818 CALL section_add_keyword(section, keyword)
1819 CALL keyword_release(keyword)
1820
1821 CALL keyword_create(keyword, __location__, name="M", &
1822 description="Defines the M parameter of the Goodwin potential", &
1823 usage="M {real}", type_of_var=integer_t, &
1824 n_var=1)
1825 CALL section_add_keyword(section, keyword)
1826 CALL keyword_release(keyword)
1827
1828 CALL keyword_create(keyword, __location__, name="MC", &
1829 description="Defines the MC parameter of the Goodwin potential", &
1830 usage="MC {real}", type_of_var=integer_t, &
1831 n_var=1)
1832 CALL section_add_keyword(section, keyword)
1833 CALL keyword_release(keyword)
1834
1835 CALL keyword_create(keyword, __location__, name="RCUT", &
1836 description="Defines the cutoff parameter of the Goodwin potential", &
1837 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1838 unit_str="angstrom"), &
1839 unit_str="angstrom")
1840 CALL section_add_keyword(section, keyword)
1841 CALL keyword_release(keyword)
1842
1843 CALL keyword_create(keyword, __location__, name="RMIN", &
1844 description="Defines the lower bound of the potential. If not set the range is the"// &
1845 " full range generate by the spline", usage="RMIN {real}", &
1846 type_of_var=real_t, unit_str="angstrom")
1847 CALL section_add_keyword(section, keyword)
1848 CALL keyword_release(keyword)
1849
1850 CALL keyword_create(keyword, __location__, name="RMAX", &
1851 description="Defines the upper bound of the potential. If not set the range is the"// &
1852 " full range generate by the spline", usage="RMAX {real}", &
1853 type_of_var=real_t, unit_str="angstrom")
1854 CALL section_add_keyword(section, keyword)
1855 CALL keyword_release(keyword)
1856
1857 END SUBROUTINE create_goodwin_section
1858
1859! **************************************************************************************************
1860!> \brief This section specifies the input parameters for IPBV potential type
1861!> \param section the section to create
1862!> \author teo
1863! **************************************************************************************************
1864 SUBROUTINE create_ipbv_section(section)
1865 TYPE(section_type), POINTER :: section
1866
1867 TYPE(keyword_type), POINTER :: keyword
1868
1869 cpassert(.NOT. ASSOCIATED(section))
1870 CALL section_create(section, __location__, name="ipbv", &
1871 description="This section specifies the input parameters for IPBV potential type. "// &
1872 "Functional form: Implicit table function.", &
1873 n_keywords=1, n_subsections=0, repeats=.true.)
1874
1875 NULLIFY (keyword)
1876
1877 CALL keyword_create(keyword, __location__, name="ATOMS", &
1878 description="Defines the atomic kind involved in the IPBV nonbond potential", &
1879 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1880 n_var=2)
1881 CALL section_add_keyword(section, keyword)
1882 CALL keyword_release(keyword)
1883
1884 CALL keyword_create(keyword, __location__, name="RCUT", &
1885 description="Defines the cutoff parameter of the IPBV potential", &
1886 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1887 unit_str="angstrom"), &
1888 unit_str="angstrom")
1889 CALL section_add_keyword(section, keyword)
1890 CALL keyword_release(keyword)
1891
1892 CALL keyword_create(keyword, __location__, name="RMIN", &
1893 description="Defines the lower bound of the potential. If not set the range is the"// &
1894 " full range generate by the spline", usage="RMIN {real}", &
1895 type_of_var=real_t, unit_str="angstrom")
1896 CALL section_add_keyword(section, keyword)
1897 CALL keyword_release(keyword)
1898
1899 CALL keyword_create(keyword, __location__, name="RMAX", &
1900 description="Defines the upper bound of the potential. If not set the range is the"// &
1901 " full range generate by the spline", usage="RMAX {real}", &
1902 type_of_var=real_t, unit_str="angstrom")
1903 CALL section_add_keyword(section, keyword)
1904 CALL keyword_release(keyword)
1905
1906 END SUBROUTINE create_ipbv_section
1907
1908! **************************************************************************************************
1909!> \brief This section specifies the input parameters for BMHFT potential type
1910!> \param section the section to create
1911!> \author teo
1912! **************************************************************************************************
1913 SUBROUTINE create_bmhft_section(section)
1914 TYPE(section_type), POINTER :: section
1915
1916 TYPE(keyword_type), POINTER :: keyword
1917
1918 cpassert(.NOT. ASSOCIATED(section))
1919 CALL section_create(section, __location__, name="BMHFT", &
1920 description="This section specifies the input parameters for BMHFT potential type. "// &
1921 "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1922 "Values available inside cp2k only for the Na/Cl pair.", &
1923 citations=(/tosi1964a, tosi1964b/), n_keywords=1, n_subsections=0, repeats=.true.)
1924
1925 NULLIFY (keyword)
1926
1927 CALL keyword_create(keyword, __location__, name="ATOMS", &
1928 description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1929 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1930 n_var=2)
1931 CALL section_add_keyword(section, keyword)
1932 CALL keyword_release(keyword)
1933
1934 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
1935 description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1936 " at the moment only Na and Cl.", &
1937 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1938 n_var=2)
1939 CALL section_add_keyword(section, keyword)
1940 CALL keyword_release(keyword)
1941
1942 CALL keyword_create(keyword, __location__, name="RCUT", &
1943 description="Defines the cutoff parameter of the BMHFT potential", &
1944 usage="RCUT {real}", default_r_val=7.8_dp, &
1945 unit_str="angstrom")
1946 CALL section_add_keyword(section, keyword)
1947 CALL keyword_release(keyword)
1948
1949 CALL keyword_create(keyword, __location__, name="A", &
1950 description="Defines the A parameter of the Fumi-Tosi Potential", &
1951 usage="A {real}", type_of_var=real_t, &
1952 n_var=1, unit_str="hartree")
1953 CALL section_add_keyword(section, keyword)
1954 CALL keyword_release(keyword)
1955
1956 CALL keyword_create(keyword, __location__, name="B", &
1957 description="Defines the B parameter of the Fumi-Tosi Potential", &
1958 usage="B {real}", type_of_var=real_t, &
1959 n_var=1, unit_str="angstrom^-1")
1960 CALL section_add_keyword(section, keyword)
1961 CALL keyword_release(keyword)
1962
1963 CALL keyword_create(keyword, __location__, name="C", &
1964 description="Defines the C parameter of the Fumi-Tosi Potential", &
1965 usage="C {real}", type_of_var=real_t, &
1966 n_var=1, unit_str="hartree*angstrom^6")
1967 CALL section_add_keyword(section, keyword)
1968 CALL keyword_release(keyword)
1969
1970 CALL keyword_create(keyword, __location__, name="D", &
1971 description="Defines the D parameter of the Fumi-Tosi Potential", &
1972 usage="D {real}", type_of_var=real_t, &
1973 n_var=1, unit_str="hartree*angstrom^8")
1974 CALL section_add_keyword(section, keyword)
1975 CALL keyword_release(keyword)
1976
1977 CALL keyword_create(keyword, __location__, name="RMIN", &
1978 description="Defines the lower bound of the potential. If not set the range is the"// &
1979 " full range generate by the spline", usage="RMIN {real}", &
1980 type_of_var=real_t, unit_str="angstrom")
1981 CALL section_add_keyword(section, keyword)
1982 CALL keyword_release(keyword)
1983
1984 CALL keyword_create(keyword, __location__, name="RMAX", &
1985 description="Defines the upper bound of the potential. If not set the range is the"// &
1986 " full range generate by the spline", usage="RMAX {real}", &
1987 type_of_var=real_t, unit_str="angstrom")
1988 CALL section_add_keyword(section, keyword)
1989 CALL keyword_release(keyword)
1990
1991 END SUBROUTINE create_bmhft_section
1992
1993! **************************************************************************************************
1994!> \brief This section specifies the input parameters for BMHFTD potential type
1995!> \param section the section to create
1996!> \par History
1997!> - Unused input keyword ORDER removed (18.10.2021, MK)
1998!> \author Mathieu Salanne 05.2010
1999! **************************************************************************************************
2000 SUBROUTINE create_bmhftd_section(section)
2001 TYPE(section_type), POINTER :: section
2002
2003 TYPE(keyword_type), POINTER :: keyword
2004
2005 cpassert(.NOT. ASSOCIATED(section))
2006 CALL section_create(section, __location__, name="BMHFTD", &
2007 description="This section specifies the input parameters for the BMHFTD potential type. "// &
2008 "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
2009 "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
2010 "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
2011 citations=(/tosi1964a, tosi1964b/), n_keywords=1, n_subsections=0, repeats=.true.)
2012
2013 NULLIFY (keyword)
2014
2015 CALL keyword_create(keyword, __location__, name="ATOMS", &
2016 description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
2017 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2018 n_var=2)
2019 CALL section_add_keyword(section, keyword)
2020 CALL keyword_release(keyword)
2021
2022 CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
2023 description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
2024 " at the moment no species included.", &
2025 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2026 n_var=2)
2027 CALL section_add_keyword(section, keyword)
2028 CALL keyword_release(keyword)
2029
2030 CALL keyword_create(keyword, __location__, name="RCUT", &
2031 description="Defines the cutoff parameter of the BMHFTD potential", &
2032 usage="RCUT {real}", default_r_val=7.8_dp, &
2033 unit_str="angstrom")
2034 CALL section_add_keyword(section, keyword)
2035 CALL keyword_release(keyword)
2036
2037 CALL keyword_create(keyword, __location__, name="A", &
2038 description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
2039 usage="A {real}", type_of_var=real_t, &
2040 n_var=1, unit_str="hartree")
2041 CALL section_add_keyword(section, keyword)
2042 CALL keyword_release(keyword)
2043
2044 CALL keyword_create(keyword, __location__, name="B", &
2045 description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
2046 usage="B {real}", type_of_var=real_t, &
2047 n_var=1, unit_str="angstrom^-1")
2048 CALL section_add_keyword(section, keyword)
2049 CALL keyword_release(keyword)
2050
2051 CALL keyword_create(keyword, __location__, name="C", &
2052 description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
2053 usage="C {real}", type_of_var=real_t, &
2054 n_var=1, unit_str="hartree*angstrom^6")
2055 CALL section_add_keyword(section, keyword)
2056 CALL keyword_release(keyword)
2057
2058 CALL keyword_create(keyword, __location__, name="D", &
2059 description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
2060 usage="D {real}", type_of_var=real_t, &
2061 n_var=1, unit_str="hartree*angstrom^8")
2062 CALL section_add_keyword(section, keyword)
2063 CALL keyword_release(keyword)
2064
2065 CALL keyword_create(keyword, __location__, name="BD", &
2066 description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2067 "One or two parameter values are expected. If only one value is provided, then this "// &
2068 "value will be used both for the 6th and the 8th order term.", &
2069 usage="BD {real} {real}", type_of_var=real_t, &
2070 n_var=-1, unit_str="angstrom^-1")
2071 CALL section_add_keyword(section, keyword)
2072 CALL keyword_release(keyword)
2073
2074 CALL keyword_create(keyword, __location__, name="RMIN", &
2075 description="Defines the lower bound of the potential. If not set the range is the"// &
2076 " full range generate by the spline", usage="RMIN {real}", &
2077 type_of_var=real_t, unit_str="angstrom")
2078 CALL section_add_keyword(section, keyword)
2079 CALL keyword_release(keyword)
2080
2081 CALL keyword_create(keyword, __location__, name="RMAX", &
2082 description="Defines the upper bound of the potential. If not set the range is the"// &
2083 " full range generate by the spline", usage="RMAX {real}", &
2084 type_of_var=real_t, unit_str="angstrom")
2085 CALL section_add_keyword(section, keyword)
2086 CALL keyword_release(keyword)
2087
2088 END SUBROUTINE create_bmhftd_section
2089
2090! **************************************************************************************************
2091!> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2092!> \param section the section to create
2093!> \author MI
2094! **************************************************************************************************
2095 SUBROUTINE create_buck4r_section(section)
2096 TYPE(section_type), POINTER :: section
2097
2098 TYPE(keyword_type), POINTER :: keyword
2099
2100 cpassert(.NOT. ASSOCIATED(section))
2101 CALL section_create(section, __location__, name="BUCK4RANGES", &
2102 description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2103 " potential type."//newline// &
2104 "| Range | Functional Form |"//newline// &
2105 "| ----- | --------------- |"//newline// &
2106 "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2107 "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2108 "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2109 "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2110 n_keywords=1, n_subsections=0, repeats=.true.)
2111
2112 NULLIFY (keyword)
2113
2114 CALL keyword_create(keyword, __location__, name="ATOMS", &
2115 description="Defines the atomic kind involved in the nonbond potential", &
2116 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2117 n_var=2)
2118 CALL section_add_keyword(section, keyword)
2119 CALL keyword_release(keyword)
2120
2121 CALL keyword_create(keyword, __location__, name="A", &
2122 description="Defines the A parameter of the Buckingham potential", &
2123 usage="A {real}", type_of_var=real_t, &
2124 n_var=1, unit_str="K_e")
2125 CALL section_add_keyword(section, keyword)
2126 CALL keyword_release(keyword)
2127
2128 CALL keyword_create(keyword, __location__, name="B", &
2129 description="Defines the B parameter of the Buckingham potential", &
2130 usage="B {real}", type_of_var=real_t, &
2131 n_var=1, unit_str="angstrom^-1")
2132 CALL section_add_keyword(section, keyword)
2133 CALL keyword_release(keyword)
2134
2135 CALL keyword_create(keyword, __location__, name="C", &
2136 description="Defines the C parameter of the Buckingham potential", &
2137 usage="C {real}", type_of_var=real_t, &
2138 n_var=1, unit_str="K_e*angstrom^6")
2139 CALL section_add_keyword(section, keyword)
2140 CALL keyword_release(keyword)
2141
2142 CALL keyword_create(keyword, __location__, name="R1", &
2143 description="Defines the upper bound of the first range ", &
2144 usage="R1 {real}", type_of_var=real_t, &
2145 n_var=1, unit_str="angstrom")
2146 CALL section_add_keyword(section, keyword)
2147 CALL keyword_release(keyword)
2148
2149 CALL keyword_create(keyword, __location__, name="R2", &
2150 description="Defines the upper bound of the second range ", &
2151 usage="R2 {real}", type_of_var=real_t, &
2152 n_var=1, unit_str="angstrom")
2153 CALL section_add_keyword(section, keyword)
2154 CALL keyword_release(keyword)
2155
2156 CALL keyword_create(keyword, __location__, name="R3", &
2157 description="Defines the upper bound of the third range ", &
2158 usage="R3 {real}", type_of_var=real_t, &
2159 n_var=1, unit_str="angstrom")
2160 CALL section_add_keyword(section, keyword)
2161 CALL keyword_release(keyword)
2162
2163 CALL keyword_create(keyword, __location__, name="POLY1", &
2164 description="Coefficients of the polynomial used in the second range "// &
2165 "This keyword can be repeated several times.", &
2166 usage="POLY1 C1 C2 C3 ..", &
2167 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2168 CALL section_add_keyword(section, keyword)
2169 CALL keyword_release(keyword)
2170
2171 CALL keyword_create(keyword, __location__, name="POLY2", &
2172 description="Coefficients of the polynomial used in the third range "// &
2173 "This keyword can be repeated several times.", &
2174 usage="POLY1 C1 C2 C3 ..", &
2175 n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2176 CALL section_add_keyword(section, keyword)
2177 CALL keyword_release(keyword)
2178
2179 CALL keyword_create(keyword, __location__, name="RCUT", &
2180 description="Defines the cutoff parameter of the Buckingham potential", &
2181 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2182 unit_str="angstrom"), &
2183 unit_str="angstrom")
2184 CALL section_add_keyword(section, keyword)
2185 CALL keyword_release(keyword)
2186
2187 CALL keyword_create(keyword, __location__, name="RMIN", &
2188 description="Defines the lower bound of the potential. If not set the range is the"// &
2189 " full range generate by the spline", usage="RMIN {real}", &
2190 type_of_var=real_t, unit_str="angstrom")
2191 CALL section_add_keyword(section, keyword)
2192 CALL keyword_release(keyword)
2193
2194 CALL keyword_create(keyword, __location__, name="RMAX", &
2195 description="Defines the upper bound of the potential. If not set the range is the"// &
2196 " full range generate by the spline", usage="RMAX {real}", &
2197 type_of_var=real_t, unit_str="angstrom")
2198 CALL section_add_keyword(section, keyword)
2199 CALL keyword_release(keyword)
2200
2201 END SUBROUTINE create_buck4r_section
2202
2203! **************************************************************************************************
2204!> \brief This section specifies the input parameters for Buckingham + Morse potential type
2205!> \param section the section to create
2206!> \author MI
2207! **************************************************************************************************
2208 SUBROUTINE create_buckmorse_section(section)
2209 TYPE(section_type), POINTER :: section
2210
2211 TYPE(keyword_type), POINTER :: keyword
2212
2213 cpassert(.NOT. ASSOCIATED(section))
2214 CALL section_create( &
2215 section, __location__, name="BUCKMORSE", &
2216 description="This section specifies the input parameters for"// &
2217 " Buckingham plus Morse potential type"// &
2218 " 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)]}.", &
2219 citations=(/yamada2000/), n_keywords=1, n_subsections=0, repeats=.true.)
2220
2221 NULLIFY (keyword)
2222
2223 CALL keyword_create(keyword, __location__, name="ATOMS", &
2224 description="Defines the atomic kind involved in the nonbond potential", &
2225 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2226 n_var=2)
2227 CALL section_add_keyword(section, keyword)
2228 CALL keyword_release(keyword)
2229
2230 CALL keyword_create(keyword, __location__, name="F0", &
2231 description="Defines the f0 parameter of Buckingham+Morse potential", &
2232 usage="F0 {real}", type_of_var=real_t, &
2233 n_var=1, unit_str="K_e*angstrom^-1")
2234 CALL section_add_keyword(section, keyword)
2235 CALL keyword_release(keyword)
2236
2237 CALL keyword_create(keyword, __location__, name="A1", &
2238 description="Defines the A1 parameter of Buckingham+Morse potential", &
2239 usage="A1 {real}", type_of_var=real_t, &
2240 n_var=1, unit_str="angstrom")
2241 CALL section_add_keyword(section, keyword)
2242 CALL keyword_release(keyword)
2243
2244 CALL keyword_create(keyword, __location__, name="A2", &
2245 description="Defines the A2 parameter of Buckingham+Morse potential", &
2246 usage="A2 {real}", type_of_var=real_t, &
2247 n_var=1, unit_str="angstrom")
2248 CALL section_add_keyword(section, keyword)
2249 CALL keyword_release(keyword)
2250
2251 CALL keyword_create(keyword, __location__, name="B1", &
2252 description="Defines the B1 parameter of Buckingham+Morse potential", &
2253 usage="B1 {real}", type_of_var=real_t, &
2254 n_var=1, unit_str="angstrom")
2255 CALL section_add_keyword(section, keyword)
2256 CALL keyword_release(keyword)
2257
2258 CALL keyword_create(keyword, __location__, name="B2", &
2259 description="Defines the B2 parameter of Buckingham+Morse potential", &
2260 usage="B2 {real}", type_of_var=real_t, &
2261 n_var=1, unit_str="angstrom")
2262 CALL section_add_keyword(section, keyword)
2263 CALL keyword_release(keyword)
2264
2265 CALL keyword_create(keyword, __location__, name="C", &
2266 description="Defines the C parameter of Buckingham+Morse potential", &
2267 usage="C {real}", type_of_var=real_t, &
2268 n_var=1, unit_str="K_e*angstrom^6")
2269 CALL section_add_keyword(section, keyword)
2270 CALL keyword_release(keyword)
2271
2272 CALL keyword_create(keyword, __location__, name="D", &
2273 description="Defines the amplitude for the Morse part ", &
2274 usage="D {real}", type_of_var=real_t, &
2275 n_var=1, unit_str="K_e")
2276 CALL section_add_keyword(section, keyword)
2277 CALL keyword_release(keyword)
2278
2279 CALL keyword_create(keyword, __location__, name="R0", &
2280 description="Defines the equilibrium distance for the Morse part ", &
2281 usage="R0 {real}", type_of_var=real_t, &
2282 n_var=1, unit_str="angstrom")
2283 CALL section_add_keyword(section, keyword)
2284 CALL keyword_release(keyword)
2285
2286 CALL keyword_create(keyword, __location__, name="Beta", &
2287 description="Defines the width for the Morse part ", &
2288 usage="Beta {real}", type_of_var=real_t, &
2289 n_var=1, unit_str="angstrom^-1")
2290 CALL section_add_keyword(section, keyword)
2291 CALL keyword_release(keyword)
2292
2293 CALL keyword_create(keyword, __location__, name="RCUT", &
2294 description="Defines the cutoff parameter of the Buckingham potential", &
2295 usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2296 unit_str="angstrom"), &
2297 unit_str="angstrom")
2298 CALL section_add_keyword(section, keyword)
2299 CALL keyword_release(keyword)
2300
2301 CALL keyword_create(keyword, __location__, name="RMIN", &
2302 description="Defines the lower bound of the potential. If not set the range is the"// &
2303 " full range generate by the spline", usage="RMIN {real}", &
2304 type_of_var=real_t, unit_str="angstrom")
2305 CALL section_add_keyword(section, keyword)
2306 CALL keyword_release(keyword)
2307
2308 CALL keyword_create(keyword, __location__, name="RMAX", &
2309 description="Defines the upper bound of the potential. If not set the range is the"// &
2310 " full range generate by the spline", usage="RMAX {real}", &
2311 type_of_var=real_t, unit_str="angstrom")
2312 CALL section_add_keyword(section, keyword)
2313 CALL keyword_release(keyword)
2314
2315 END SUBROUTINE create_buckmorse_section
2316
2317! **************************************************************************************************
2318!> \brief This section specifies the input parameters for Tersoff potential type
2319!> (Tersoff, J. PRB 39(8), 5566, 1989)
2320!> \param section ...
2321! **************************************************************************************************
2322 SUBROUTINE create_tersoff_section(section)
2323 TYPE(section_type), POINTER :: section
2324
2325 TYPE(keyword_type), POINTER :: keyword
2326
2327 cpassert(.NOT. ASSOCIATED(section))
2328 CALL section_create(section, __location__, name="TERSOFF", &
2329 description="This section specifies the input parameters for Tersoff potential type.", &
2330 citations=(/tersoff1988/), n_keywords=1, n_subsections=0, repeats=.true.)
2331
2332 NULLIFY (keyword)
2333
2334 CALL keyword_create(keyword, __location__, name="ATOMS", &
2335 description="Defines the atomic kind involved in the nonbond potential", &
2336 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2337 n_var=2)
2338 CALL section_add_keyword(section, keyword)
2339 CALL keyword_release(keyword)
2340
2341 CALL keyword_create(keyword, __location__, name="A", &
2342 description="Defines the A parameter of Tersoff potential", &
2343 usage="A {real}", type_of_var=real_t, &
2344 default_r_val=cp_unit_to_cp2k(value=1.8308e3_dp, &
2345 unit_str="eV"), &
2346 n_var=1, unit_str="eV")
2347 CALL section_add_keyword(section, keyword)
2348 CALL keyword_release(keyword)
2349
2350 CALL keyword_create(keyword, __location__, name="B", &
2351 description="Defines the B parameter of Tersoff potential", &
2352 usage="B {real}", type_of_var=real_t, &
2353 default_r_val=cp_unit_to_cp2k(value=4.7118e2_dp, &
2354 unit_str="eV"), &
2355 n_var=1, unit_str="eV")
2356 CALL section_add_keyword(section, keyword)
2357 CALL keyword_release(keyword)
2358
2359 CALL keyword_create(keyword, __location__, name="lambda1", &
2360 description="Defines the lambda1 parameter of Tersoff potential", &
2361 usage="lambda1 {real}", type_of_var=real_t, &
2362 default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2363 unit_str="angstrom^-1"), &
2364 n_var=1, unit_str="angstrom^-1")
2365 CALL section_add_keyword(section, keyword)
2366 CALL keyword_release(keyword)
2367
2368 CALL keyword_create(keyword, __location__, name="lambda2", &
2369 description="Defines the lambda2 parameter of Tersoff potential", &
2370 usage="lambda2 {real}", type_of_var=real_t, &
2371 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2372 unit_str="angstrom^-1"), &
2373 n_var=1, unit_str="angstrom^-1")
2374 CALL section_add_keyword(section, keyword)
2375 CALL keyword_release(keyword)
2376
2377 CALL keyword_create(keyword, __location__, name="alpha", &
2378 description="Defines the alpha parameter of Tersoff potential", &
2379 usage="alpha {real}", type_of_var=real_t, &
2380 default_r_val=0.0_dp, &
2381 n_var=1)
2382 CALL section_add_keyword(section, keyword)
2383 CALL keyword_release(keyword)
2384
2385 CALL keyword_create(keyword, __location__, name="beta", &
2386 description="Defines the beta parameter of Tersoff potential", &
2387 usage="beta {real}", type_of_var=real_t, &
2388 default_r_val=1.0999e-6_dp, &
2389 n_var=1, unit_str="")
2390 CALL section_add_keyword(section, keyword)
2391 CALL keyword_release(keyword)
2392
2393 CALL keyword_create(keyword, __location__, name="n", &
2394 description="Defines the n parameter of Tersoff potential", &
2395 usage="n {real}", type_of_var=real_t, &
2396 default_r_val=7.8734e-1_dp, &
2397 n_var=1, unit_str="")
2398 CALL section_add_keyword(section, keyword)
2399 CALL keyword_release(keyword)
2400
2401 CALL keyword_create(keyword, __location__, name="c", &
2402 description="Defines the c parameter of Tersoff potential", &
2403 usage="c {real}", type_of_var=real_t, &
2404 default_r_val=1.0039e5_dp, &
2405 n_var=1, unit_str="")
2406 CALL section_add_keyword(section, keyword)
2407 CALL keyword_release(keyword)
2408
2409 CALL keyword_create(keyword, __location__, name="d", &
2410 description="Defines the d parameter of Tersoff potential", &
2411 usage="d {real}", type_of_var=real_t, &
2412 default_r_val=1.6218e1_dp, &
2413 n_var=1, unit_str="")
2414 CALL section_add_keyword(section, keyword)
2415 CALL keyword_release(keyword)
2416
2417 CALL keyword_create(keyword, __location__, name="h", &
2418 description="Defines the h parameter of Tersoff potential", &
2419 usage="h {real}", type_of_var=real_t, &
2420 default_r_val=-5.9826e-1_dp, &
2421 n_var=1, unit_str="")
2422 CALL section_add_keyword(section, keyword)
2423 CALL keyword_release(keyword)
2424
2425 CALL keyword_create(keyword, __location__, name="lambda3", &
2426 description="Defines the lambda3 parameter of Tersoff potential", &
2427 usage="lambda3 {real}", type_of_var=real_t, &
2428 default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2429 unit_str="angstrom^-1"), &
2430 n_var=1, unit_str="angstrom^-1")
2431 CALL section_add_keyword(section, keyword)
2432 CALL keyword_release(keyword)
2433
2434 CALL keyword_create(keyword, __location__, name="bigR", &
2435 description="Defines the bigR parameter of Tersoff potential", &
2436 usage="bigR {real}", type_of_var=real_t, &
2437 default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2438 unit_str="angstrom"), &
2439 n_var=1, unit_str="angstrom")
2440 CALL section_add_keyword(section, keyword)
2441 CALL keyword_release(keyword)
2442
2443 CALL keyword_create(keyword, __location__, name="bigD", &
2444 description="Defines the D parameter of Tersoff potential", &
2445 usage="bigD {real}", type_of_var=real_t, &
2446 default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2447 unit_str="angstrom"), &
2448 n_var=1, unit_str="angstrom")
2449 CALL section_add_keyword(section, keyword)
2450 CALL keyword_release(keyword)
2451
2452 CALL keyword_create(keyword, __location__, name="RCUT", &
2453 description="Defines the cutoff parameter of the tersoff potential."// &
2454 " This parameter is in principle already defined by the values of"// &
2455 " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2456 " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2457 " the same consistent definition of RCUT for all potentials.", &
2458 usage="RCUT {real}", type_of_var=real_t, &
2459 n_var=1, unit_str="angstrom")
2460 CALL section_add_keyword(section, keyword)
2461 CALL keyword_release(keyword)
2462
2463 END SUBROUTINE create_tersoff_section
2464
2465! **************************************************************************************************
2466!> \brief This section specifies the input parameters for Siepmann-Sprik
2467!> potential type
2468!> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2469!> \param section ...
2470! **************************************************************************************************
2471 SUBROUTINE create_siepmann_section(section)
2472 TYPE(section_type), POINTER :: section
2473
2474 TYPE(keyword_type), POINTER :: keyword
2475
2476 cpassert(.NOT. ASSOCIATED(section))
2477 CALL section_create(section, __location__, name="SIEPMANN", &
2478 description="This section specifies the input parameters for the"// &
2479 " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2480 " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2481 " have to be given via the GENPOT section. The terms T3+T4"// &
2482 " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2483 " potential is designed for water-metal chemisorption.", &
2484 citations=(/siepmann1995/), n_keywords=1, n_subsections=0, repeats=.true.)
2485
2486 NULLIFY (keyword)
2487
2488 CALL keyword_create(keyword, __location__, name="ATOMS", &
2489 description="Defines the atomic kind involved in the nonbond potential", &
2490 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2491 n_var=2)
2492 CALL section_add_keyword(section, keyword)
2493 CALL keyword_release(keyword)
2494
2495 CALL keyword_create(keyword, __location__, name="B", &
2496 description="Defines the B parameter of Siepmann potential", &
2497 usage="B {real}", type_of_var=real_t, &
2498 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2499 unit_str="angstrom"), &
2500 n_var=1, unit_str="angstrom")
2501 CALL section_add_keyword(section, keyword)
2502 CALL keyword_release(keyword)
2503
2504 CALL keyword_create(keyword, __location__, name="D", &
2505 description="Defines the D parameter of Siepmann potential", &
2506 usage="D {real}", type_of_var=real_t, &
2507 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2508 unit_str="internal_cp2k"), &
2509 n_var=1, unit_str="internal_cp2k")
2510 CALL section_add_keyword(section, keyword)
2511 CALL keyword_release(keyword)
2512
2513 CALL keyword_create(keyword, __location__, name="E", &
2514 description="Defines the E parameter of Siepmann potential", &
2515 usage="E {real}", type_of_var=real_t, &
2516 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2517 unit_str="internal_cp2k"), &
2518 n_var=1, unit_str="internal_cp2k")
2519 CALL section_add_keyword(section, keyword)
2520 CALL keyword_release(keyword)
2521
2522 CALL keyword_create(keyword, __location__, name="F", &
2523 description="Defines the F parameter of Siepmann potential", &
2524 usage="B {real}", type_of_var=real_t, &
2525 default_r_val=13.3_dp, n_var=1)
2526 CALL section_add_keyword(section, keyword)
2527 CALL keyword_release(keyword)
2528!
2529 CALL keyword_create(keyword, __location__, name="beta", &
2530 description="Defines the beta parameter of Siepmann potential", &
2531 usage="beta {real}", type_of_var=real_t, &
2532 default_r_val=10.0_dp, n_var=1)
2533 CALL section_add_keyword(section, keyword)
2534 CALL keyword_release(keyword)
2535!
2536 CALL keyword_create(keyword, __location__, name="RCUT", &
2537 description="Defines the cutoff parameter of Siepmann potential", &
2538 usage="RCUT {real}", type_of_var=real_t, &
2539 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2540 unit_str="angstrom"), &
2541 n_var=1, unit_str="angstrom")
2542 CALL section_add_keyword(section, keyword)
2543 CALL keyword_release(keyword)
2544!
2545 CALL keyword_create(keyword, __location__, name="ALLOW_OH_FORMATION", &
2546 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2547 " water molecules only. If water is treated at the QM level,"// &
2548 " water molecules can potentially dissociate, i.e."// &
2549 " some O-H bonds might be stretched leading temporarily"// &
2550 " to the formation of OH- ions. This keyword allows the"// &
2551 " the formation of such ions. The T3 term (dipole term)"// &
2552 " is then switched off for evaluating the interaction"// &
2553 " between the OH- ion and the metal.", &
2554 usage="ALLOW_OH_FORMATION TRUE", &
2555 default_l_val=.false., lone_keyword_l_val=.true.)
2556 CALL section_add_keyword(section, keyword)
2557 CALL keyword_release(keyword)
2558
2559 CALL keyword_create(keyword, __location__, name="ALLOW_H3O_FORMATION", &
2560 description=" The Siepmann-Sprik potential is designed for intact water"// &
2561 " molecules only. If water is treated at the QM level"// &
2562 " and an acid is present, hydronium ions might occur."// &
2563 " This keyword allows the formation of hydronium ions."// &
2564 " The T3 term (dipole term) is switched off for evaluating"// &
2565 " the interaction between hydronium and the metal.", &
2566 usage="ALLOW_H3O_FORMATION TRUE", &
2567 default_l_val=.false., lone_keyword_l_val=.true.)
2568 CALL section_add_keyword(section, keyword)
2569 CALL keyword_release(keyword)
2570
2571 CALL keyword_create(keyword, __location__, name="ALLOW_O_FORMATION", &
2572 description=" The Siepmann-Sprik potential is actually designed for intact"// &
2573 " water molecules only. If water is treated at the QM level,"// &
2574 " water molecules can potentially dissociate, i.e."// &
2575 " some O-H bonds might be stretched leading temporarily"// &
2576 " to the formation of O^2- ions. This keyword allows the"// &
2577 " the formation of such ions. The T3 term (dipole term)"// &
2578 " is then switched off for evaluating the interaction"// &
2579 " between the O^2- ion and the metal.", &
2580 usage="ALLOW_O2-_FORMATION TRUE", &
2581 default_l_val=.false., lone_keyword_l_val=.true.)
2582 CALL section_add_keyword(section, keyword)
2583 CALL keyword_release(keyword)
2584
2585 END SUBROUTINE create_siepmann_section
2586
2587! **************************************************************************************************
2588!> \brief This section specifies the input parameters for GAL19
2589!> potential type
2590!> (??)
2591!> \param section ...
2592! **************************************************************************************************
2593 SUBROUTINE create_gal_section(section)
2594 TYPE(section_type), POINTER :: section
2595
2596 TYPE(keyword_type), POINTER :: keyword
2597 TYPE(section_type), POINTER :: subsection
2598
2599 cpassert(.NOT. ASSOCIATED(section))
2600 CALL section_create(section, __location__, name="GAL19", &
2601 description="Implementation of the GAL19 forcefield, see associated paper", &
2602 citations=(/clabaut2020/), n_keywords=1, n_subsections=1, repeats=.true.)
2603
2604 NULLIFY (keyword, subsection)
2605
2606 CALL keyword_create(keyword, __location__, name="ATOMS", &
2607 description="Defines the atomic kind involved in the nonbond potential", &
2608 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2609 n_var=2)
2610 CALL section_add_keyword(section, keyword)
2611 CALL keyword_release(keyword)
2612
2613 CALL keyword_create(keyword, __location__, name="METALS", &
2614 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2615 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2616 n_var=2)
2617 CALL section_add_keyword(section, keyword)
2618 CALL keyword_release(keyword)
2619
2620 CALL keyword_create(keyword, __location__, name="epsilon", &
2621 description="Defines the epsilon_a parameter of GAL19 potential", &
2622 usage="epsilon {real}", type_of_var=real_t, &
2623 default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2624 unit_str="kcalmol"), &
2625 n_var=1, unit_str="kcalmol")
2626 CALL section_add_keyword(section, keyword)
2627 CALL keyword_release(keyword)
2628
2629 CALL keyword_create(keyword, __location__, name="bxy", &
2630 description="Defines the b perpendicular parameter of GAL19 potential", &
2631 usage="bxy {real}", type_of_var=real_t, &
2632 default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2633 unit_str="internal_cp2k"), &
2634 n_var=1, unit_str="angstrom^-2")
2635 CALL section_add_keyword(section, keyword)
2636 CALL keyword_release(keyword)
2637
2638 CALL keyword_create(keyword, __location__, name="bz", &
2639 description="Defines the b parallel parameter of GAL19 potential", &
2640 usage="bz {real}", type_of_var=real_t, &
2641 default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2642 unit_str="internal_cp2k"), &
2643 n_var=1, unit_str="angstrom^-2")
2644 CALL section_add_keyword(section, keyword)
2645 CALL keyword_release(keyword)
2646
2647 CALL keyword_create(keyword, __location__, name="r", &
2648 description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2649 "This is the only parameter that is shared between the two section of the "// &
2650 "forcefield in the case of two metals (alloy). "// &
2651 "If one metal only is present, a second number should be given but won't be read", &
2652 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2653 CALL section_add_keyword(section, keyword)
2654 CALL keyword_release(keyword)
2655
2656 CALL keyword_create(keyword, __location__, name="a1", &
2657 description="Defines the a1 parameter of GAL19 potential", &
2658 usage="a1 {real}", type_of_var=real_t, &
2659 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2660 CALL section_add_keyword(section, keyword)
2661 CALL keyword_release(keyword)
2662
2663 CALL keyword_create(keyword, __location__, name="a2", &
2664 description="Defines the a2 parameter of GAL19 potential", &
2665 usage="a2 {real}", type_of_var=real_t, &
2666 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2667 CALL section_add_keyword(section, keyword)
2668 CALL keyword_release(keyword)
2669
2670 CALL keyword_create(keyword, __location__, name="a3", &
2671 description="Defines the a3 parameter of GAL19 potential", &
2672 usage="a3 {real}", type_of_var=real_t, &
2673 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2674 CALL section_add_keyword(section, keyword)
2675 CALL keyword_release(keyword)
2676
2677 CALL keyword_create(keyword, __location__, name="a4", &
2678 description="Defines the a4 parameter of GAL19 potential", &
2679 usage="a4 {real}", type_of_var=real_t, &
2680 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2681 CALL section_add_keyword(section, keyword)
2682 CALL keyword_release(keyword)
2683
2684 CALL keyword_create(keyword, __location__, name="A", &
2685 description="Defines the A parameter of GAL19 potential", &
2686 usage="A {real}", type_of_var=real_t, &
2687 default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2688 CALL section_add_keyword(section, keyword)
2689 CALL keyword_release(keyword)
2690
2691 CALL keyword_create(keyword, __location__, name="B", &
2692 description="Defines the B parameter of GAL19 potential", &
2693 usage="B {real}", type_of_var=real_t, &
2694 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2695 CALL section_add_keyword(section, keyword)
2696 CALL keyword_release(keyword)
2697
2698 CALL keyword_create(keyword, __location__, name="C", &
2699 description="Defines the C parameter of GAL19 potential", &
2700 usage="C {real}", type_of_var=real_t, &
2701 default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2702 CALL section_add_keyword(section, keyword)
2703 CALL keyword_release(keyword)
2704
2705 CALL keyword_create(keyword, __location__, name="RCUT", &
2706 description="Defines the cutoff parameter of GAL19 potential", &
2707 usage="RCUT {real}", type_of_var=real_t, &
2708 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2709 unit_str="angstrom"), &
2710 n_var=1, unit_str="angstrom")
2711 CALL section_add_keyword(section, keyword)
2712 CALL keyword_release(keyword)
2713 CALL keyword_create(keyword, __location__, name="Fit_express", &
2714 description="Demands the particular output needed to a least square fit", &
2715 usage="Fit_express TRUE", &
2716 default_l_val=.false., lone_keyword_l_val=.true.)
2717 CALL section_add_keyword(section, keyword)
2718 CALL keyword_release(keyword)
2719 CALL create_gcn_section(subsection)
2720 CALL section_add_subsection(section, subsection)
2721 CALL section_release(subsection)
2722
2723 END SUBROUTINE create_gal_section
2724
2725! **************************************************************************************************
2726!> \brief This section specifies the input parameters for GAL21
2727!> potential type
2728!> (??)
2729!> \param section ...
2730! **************************************************************************************************
2731 SUBROUTINE create_gal21_section(section)
2732 TYPE(section_type), POINTER :: section
2733
2734 TYPE(keyword_type), POINTER :: keyword
2735 TYPE(section_type), POINTER :: subsection
2736
2737 cpassert(.NOT. ASSOCIATED(section))
2738 CALL section_create(section, __location__, name="GAL21", &
2739 description="Implementation of the GAL21 forcefield, see associated paper", &
2740 citations=(/clabaut2021/), n_keywords=1, n_subsections=1, repeats=.true.)
2741
2742 NULLIFY (keyword, subsection)
2743
2744 CALL keyword_create(keyword, __location__, name="ATOMS", &
2745 description="Defines the atomic kind involved in the nonbond potential", &
2746 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2747 n_var=2)
2748 CALL section_add_keyword(section, keyword)
2749 CALL keyword_release(keyword)
2750
2751 CALL keyword_create(keyword, __location__, name="METALS", &
2752 description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2753 usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2754 n_var=2)
2755 CALL section_add_keyword(section, keyword)
2756 CALL keyword_release(keyword)
2757
2758 CALL keyword_create(keyword, __location__, name="epsilon", &
2759 description="Defines the epsilon parameter of GAL21 potential", &
2760 usage="epsilon {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="bxy", &
2766 description="Defines the b perpendicular parameter of GAL21 potential", &
2767 usage="bxy {real} {real}", type_of_var=real_t, &
2768 n_var=2, unit_str="angstrom^-2")
2769 CALL section_add_keyword(section, keyword)
2770 CALL keyword_release(keyword)
2771
2772 CALL keyword_create(keyword, __location__, name="bz", &
2773 description="Defines the b parallel parameter of GAL21 potential", &
2774 usage="bz {real} {real}", type_of_var=real_t, &
2775 n_var=2, unit_str="angstrom^-2")
2776 CALL section_add_keyword(section, keyword)
2777 CALL keyword_release(keyword)
2778
2779 CALL keyword_create(keyword, __location__, name="r", &
2780 description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2781 "This is the only parameter that is shared between the two section of "// &
2782 "the forcefield in the case of two metals (alloy). "// &
2783 "If one metal only is present, a second number should be given but won't be read", &
2784 usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2785 CALL section_add_keyword(section, keyword)
2786 CALL keyword_release(keyword)
2787
2788 CALL keyword_create(keyword, __location__, name="a1", &
2789 description="Defines the a1 parameter of GAL21 potential", &
2790 usage="a1 {real} {real} {real}", type_of_var=real_t, &
2791 n_var=3, unit_str="kcalmol")
2792 CALL section_add_keyword(section, keyword)
2793 CALL keyword_release(keyword)
2794
2795 CALL keyword_create(keyword, __location__, name="a2", &
2796 description="Defines the a2 parameter of GAL21 potential", &
2797 usage="a2 {real} {real} {real}", type_of_var=real_t, &
2798 n_var=3, unit_str="kcalmol")
2799 CALL section_add_keyword(section, keyword)
2800 CALL keyword_release(keyword)
2801
2802 CALL keyword_create(keyword, __location__, name="a3", &
2803 description="Defines the a3 parameter of GAL21 potential", &
2804 usage="a3 {real} {real} {real}", type_of_var=real_t, &
2805 n_var=3, unit_str="kcalmol")
2806 CALL section_add_keyword(section, keyword)
2807 CALL keyword_release(keyword)
2808
2809 CALL keyword_create(keyword, __location__, name="a4", &
2810 description="Defines the a4 parameter of GAL21 potential", &
2811 usage="a4 {real} {real} {real}", type_of_var=real_t, &
2812 n_var=3, unit_str="kcalmol")
2813 CALL section_add_keyword(section, keyword)
2814 CALL keyword_release(keyword)
2815
2816 CALL keyword_create(keyword, __location__, name="A", &
2817 description="Defines the A parameter of GAL21 potential", &
2818 usage="A {real} {real}", type_of_var=real_t, &
2819 n_var=2, unit_str="kcalmol")
2820 CALL section_add_keyword(section, keyword)
2821 CALL keyword_release(keyword)
2822
2823 CALL keyword_create(keyword, __location__, name="B", &
2824 description="Defines the B parameter of GAL21 potential", &
2825 usage="B {real} {real}", type_of_var=real_t, &
2826 n_var=2, unit_str="angstrom^-1")
2827 CALL section_add_keyword(section, keyword)
2828 CALL keyword_release(keyword)
2829
2830 CALL keyword_create(keyword, __location__, name="C", &
2831 description="Defines the C parameter of GAL21 potential", &
2832 usage="C {real}", type_of_var=real_t, &
2833 n_var=1, unit_str="angstrom^6*kcalmol")
2834 CALL section_add_keyword(section, keyword)
2835 CALL keyword_release(keyword)
2836
2837 CALL keyword_create(keyword, __location__, name="AH", &
2838 description="Defines the AH parameter of GAL21 potential", &
2839 usage="AH {real} {real}", type_of_var=real_t, &
2840 n_var=2, unit_str="kcalmol")
2841 CALL section_add_keyword(section, keyword)
2842 CALL keyword_release(keyword)
2843
2844 CALL keyword_create(keyword, __location__, name="BH", &
2845 description="Defines the BH parameter of GAL21 potential", &
2846 usage="BH {real} {real}", type_of_var=real_t, &
2847 n_var=2, unit_str="angstrom^-1")
2848 CALL section_add_keyword(section, keyword)
2849 CALL keyword_release(keyword)
2850
2851 CALL keyword_create(keyword, __location__, name="RCUT", &
2852 description="Defines the cutoff parameter of GAL21 potential", &
2853 usage="RCUT {real}", type_of_var=real_t, &
2854 default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2855 unit_str="angstrom"), &
2856 n_var=1, unit_str="angstrom")
2857 CALL section_add_keyword(section, keyword)
2858 CALL keyword_release(keyword)
2859
2860 CALL keyword_create(keyword, __location__, name="Fit_express", &
2861 description="Demands the particular output needed to a least square fit", &
2862 usage="Fit_express TRUE", &
2863 default_l_val=.false., lone_keyword_l_val=.true.)
2864 CALL section_add_keyword(section, keyword)
2865 CALL keyword_release(keyword)
2866
2867 CALL create_gcn_section(subsection)
2868 CALL section_add_subsection(section, subsection)
2869 CALL section_release(subsection)
2870
2871 END SUBROUTINE create_gal21_section
2872
2873! **************************************************************************************************
2874!> \brief This section specifies the input parameters for TABPOT potential type
2875!> \param section the section to create
2876!> \author teo, Alex Mironenko, Da Teng
2877! **************************************************************************************************
2878 SUBROUTINE create_tabpot_section(section)
2879
2880 TYPE(section_type), POINTER :: section
2881
2882 TYPE(keyword_type), POINTER :: keyword
2883
2884 cpassert(.NOT. ASSOCIATED(section))
2885
2886 CALL section_create(section, __location__, name="TABPOT", &
2887 description="This section specifies the input parameters for TABPOT potential type.", &
2888 n_keywords=1, n_subsections=0, repeats=.true.)
2889
2890 NULLIFY (keyword)
2891 CALL keyword_create(keyword, __location__, name="ATOMS", &
2892 description="Defines the atomic kind involved", &
2893 usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2894 n_var=2)
2895 CALL section_add_keyword(section, keyword)
2896 CALL keyword_release(keyword)
2897
2898 CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
2899 variants=(/"PARMFILE"/), &
2900 description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2901 "File structure: the third line of the potential file contains a title. "// &
2902 "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2903 "Follow "// &
2904 "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2905 usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2906 CALL section_add_keyword(section, keyword)
2907 CALL keyword_release(keyword)
2908
2909 END SUBROUTINE create_tabpot_section
2910
2911! **************************************************************************************************
2912!> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2913!> potential type
2914!> (??)
2915!> \param section ...
2916! **************************************************************************************************
2917 SUBROUTINE create_gcn_section(section)
2918 TYPE(section_type), POINTER :: section
2919
2920 TYPE(keyword_type), POINTER :: keyword
2921
2922 cpassert(.NOT. ASSOCIATED(section))
2923 CALL section_create(section, __location__, name="GCN", &
2924 description="Allow to specify the generalized coordination number of the atoms. "// &
2925 "Those numbers msust be generated by another program ", &
2926 n_keywords=1, n_subsections=0, repeats=.false.)
2927
2928 NULLIFY (keyword)
2929 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2930 description="Value of the GCN for the individual atom. Order MUST reflect"// &
2931 " the one specified for the geometry.", repeats=.true., usage="{Real}", &
2932 default_r_val=0.0_dp, type_of_var=real_t)
2933 CALL section_add_keyword(section, keyword)
2934 CALL keyword_release(keyword)
2935
2936 END SUBROUTINE create_gcn_section
2937
2938! **************************************************************************************************
2939!> \brief creates the input section for the qs part
2940!> \param print_key ...
2941!> \param label ...
2942!> \param print_level ...
2943!> \author teo
2944! **************************************************************************************************
2945 SUBROUTINE create_dipoles_section(print_key, label, print_level)
2946 TYPE(section_type), POINTER :: print_key
2947 CHARACTER(LEN=*), INTENT(IN) :: label
2948 INTEGER, INTENT(IN) :: print_level
2949
2950 TYPE(keyword_type), POINTER :: keyword
2951
2952 cpassert(.NOT. ASSOCIATED(print_key))
2953 CALL cp_print_key_section_create(print_key, __location__, name=trim(label), &
2954 description="Section controlling the calculation of "//trim(label)//"."// &
2955 " Note that the result in the periodic case might be defined modulo a certain period,"// &
2956 " determined by the lattice vectors. During MD, this can lead to jumps.", &
2957 print_level=print_level, filename="__STD_OUT__")
2958
2959 NULLIFY (keyword)
2960 CALL keyword_create(keyword, __location__, &
2961 name="PERIODIC", &
2962 description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// &
2963 "The latter normally requires that the CELL is periodic NONE.", &
2964 usage="PERIODIC {logical}", &
2965 repeats=.false., &
2966 n_var=1, &
2967 default_l_val=.true., lone_keyword_l_val=.true.)
2968 CALL section_add_keyword(print_key, keyword)
2969 CALL keyword_release(keyword)
2970
2971 CALL keyword_create(keyword, __location__, name="REFERENCE", &
2972 variants=s2a("REF"), &
2973 description="Define the reference point for the calculation of the electrostatic moment.", &
2974 usage="REFERENCE COM", &
2975 enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
2976 enum_desc=s2a("Use Center of Mass", &
2977 "Use Center of Atomic Charges", &
2978 "Use User Defined Point (Keyword:REF_POINT)", &
2979 "Use Origin of Coordinate System"), &
2980 enum_i_vals=(/use_mom_ref_com, &
2981 use_mom_ref_coac, &
2982 use_mom_ref_user, &
2983 use_mom_ref_zero/), &
2984 default_i_val=use_mom_ref_zero)
2985 CALL section_add_keyword(print_key, keyword)
2986 CALL keyword_release(keyword)
2987
2988 CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
2989 variants=s2a("REF_POINT"), &
2990 description="Fixed reference point for the calculations of the electrostatic moment.", &
2991 usage="REFERENCE_POINT x y z", &
2992 repeats=.false., &
2993 n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
2994 type_of_var=real_t, &
2995 unit_str='bohr')
2996 CALL section_add_keyword(print_key, keyword)
2997 CALL keyword_release(keyword)
2998 END SUBROUTINE create_dipoles_section
2999
3000END MODULE input_cp2k_mm
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::tosi1964b
integer, save, public tosi1964b
Definition bibliography.F:43
bibliography::tersoff1988
integer, save, public tersoff1988
Definition bibliography.F:43
bibliography::quip_ref
integer, save, public quip_ref
Definition bibliography.F:43
bibliography::dick1958
integer, save, public dick1958
Definition bibliography.F:43
bibliography::foiles1986
integer, save, public foiles1986
Definition bibliography.F:43
bibliography::devynck2012
integer, save, public devynck2012
Definition bibliography.F:43
bibliography::tosi1964a
integer, save, public tosi1964a
Definition bibliography.F:43
bibliography::siepmann1995
integer, save, public siepmann1995
Definition bibliography.F:43
bibliography::zeng2023
integer, save, public zeng2023
Definition bibliography.F:43
bibliography::yamada2000
integer, save, public yamada2000
Definition bibliography.F:43
bibliography::batzner2022
integer, save, public batzner2022
Definition bibliography.F:43
bibliography::mitchell1993
integer, save, public mitchell1993
Definition bibliography.F:43
bibliography::musaelian2023
integer, save, public musaelian2023
Definition bibliography.F:43
bibliography::clabaut2021
integer, save, public clabaut2021
Definition bibliography.F:43
bibliography::wang2018
integer, save, public wang2018
Definition bibliography.F:43
bibliography::clabaut2020
integer, save, public clabaut2020
Definition bibliography.F:43
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
force_field_kind_types
Define all structure types related to force field kinds.
Definition force_field_kind_types.F:14
force_field_kind_types::do_ff_legendre
integer, parameter, public do_ff_legendre
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_undef
integer, parameter, public do_ff_undef
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mm4
integer, parameter, public do_ff_mm4
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_charmm
integer, parameter, public do_ff_charmm
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mm3
integer, parameter, public do_ff_mm3
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_g87
integer, parameter, public do_ff_g87
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_g96
integer, parameter, public do_ff_g96
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_morse
integer, parameter, public do_ff_morse
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mm2
integer, parameter, public do_ff_mm2
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_harmonic
integer, parameter, public do_ff_harmonic
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_amber
integer, parameter, public do_ff_amber
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_mixed_bend_stretch
integer, parameter, public do_ff_mixed_bend_stretch
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_cubic
integer, parameter, public do_ff_cubic
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_quartic
integer, parameter, public do_ff_quartic
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_fues
integer, parameter, public do_ff_fues
Definition force_field_kind_types.F:25
force_field_kind_types::do_ff_opls
integer, parameter, public do_ff_opls
Definition force_field_kind_types.F:25
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition input_constants.F:496
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:496
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:496
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition input_constants.F:496
input_cp2k_field
function that build the field section of the input
Definition input_cp2k_field.F:14
input_cp2k_field::create_per_efield_section
subroutine, public create_per_efield_section(section)
creates the section for static periodic fields
Definition input_cp2k_field.F:52
input_cp2k_mm
creates the mm section of the input
Definition input_cp2k_mm.F:16
input_cp2k_mm::create_genpot_section
subroutine, public create_genpot_section(section)
This section specifies the input parameters for a generic potential form.
Definition input_cp2k_mm.F:1296
input_cp2k_mm::create_williams_section
subroutine, public create_williams_section(section)
This section specifies the input parameters for Williams potential type.
Definition input_cp2k_mm.F:1712
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:1782
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:2946
input_cp2k_mm::create_charge_section
subroutine, public create_charge_section(section)
This section specifies the charge of the MM atoms.
Definition input_cp2k_mm.F:869
input_cp2k_mm::create_nonbonded14_section
subroutine, public create_nonbonded14_section(section)
This section specifies the input parameters for 1-4 NON-BONDED Interactions.
Definition input_cp2k_mm.F:1122
input_cp2k_mm::create_mm_section
subroutine, public create_mm_section(section)
Create the input section for FIST.. Come on.. Let's get woohooo.
Definition input_cp2k_mm.F:76
input_cp2k_mm::create_lj_section
subroutine, public create_lj_section(section)
This section specifies the input parameters for Lennard-Jones potential type.
Definition input_cp2k_mm.F:1649
input_cp2k_mm::create_neighbor_lists_section
subroutine, public create_neighbor_lists_section(section)
This section specifies the input parameters for generation of neighbor lists.
Definition input_cp2k_mm.F:1252
input_cp2k_mm::create_tabpot_section
subroutine, public create_tabpot_section(section)
This section specifies the input parameters for TABPOT potential type.
Definition input_cp2k_mm.F:2879
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:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition input_section_types.F:156
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:504
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:560
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:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102