Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief creates the mm section of the input
10 : !> \note
11 : !> moved out of input_cp2k
12 : !> \par History
13 : !> 04.2004 created
14 : !> \author fawzi
15 : ! **************************************************************************************************
16 : MODULE input_cp2k_mm
17 : USE bibliography, ONLY: &
18 : Batzner2022, Bochkarev2024, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Drautz2019, &
19 : Foiles1986, Lysogorskiy2021, Mitchell1993, Musaelian2023, Siepmann1995, Tersoff1988, &
20 : Tosi1964a, Tosi1964b, Wang2018, Yamada2000, Zeng2023
21 : USE cp_output_handling, ONLY: cp_print_key_section_create,&
22 : debug_print_level,&
23 : high_print_level,&
24 : low_print_level,&
25 : medium_print_level,&
26 : silent_print_level
27 : USE cp_units, ONLY: cp_unit_to_cp2k
28 : USE force_field_kind_types, ONLY: &
29 : do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, &
30 : do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, &
31 : do_ff_opls, do_ff_quartic, do_ff_undef
32 : USE fparser, ONLY: docf
33 : USE input_constants, ONLY: use_mom_ref_coac,&
34 : use_mom_ref_com,&
35 : use_mom_ref_user,&
36 : use_mom_ref_zero
37 : USE input_cp2k_field, ONLY: create_per_efield_section
38 : USE input_cp2k_poisson, ONLY: create_poisson_section
39 : USE input_keyword_types, ONLY: keyword_create,&
40 : keyword_release,&
41 : keyword_type
42 : USE input_section_types, ONLY: section_add_keyword,&
43 : section_add_subsection,&
44 : section_create,&
45 : section_release,&
46 : section_type
47 : USE input_val_types, ONLY: char_t,&
48 : integer_t,&
49 : lchar_t,&
50 : real_t
51 : USE kinds, ONLY: default_string_length,&
52 : dp
53 : USE string_utilities, ONLY: newline,&
54 : s2a
55 : #include "./base/base_uses.f90"
56 :
57 : IMPLICIT NONE
58 : PRIVATE
59 :
60 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
62 :
63 : PUBLIC :: create_mm_section, create_dipoles_section
64 : PUBLIC :: create_NONBONDED14_section, create_LJ_section, create_Williams_section, &
65 : create_Goodwin_section, &
66 : create_GENPOT_section, create_TABPOT_section, create_neighbor_lists_section
67 : PUBLIC :: create_CHARGE_section
68 : !***
69 : CONTAINS
70 :
71 : ! **************************************************************************************************
72 : !> \brief Create the input section for FIST.. Come on.. Let's get woohooo
73 : !> \param section the section to create
74 : !> \author teo
75 : ! **************************************************************************************************
76 9514 : SUBROUTINE create_mm_section(section)
77 : TYPE(section_type), POINTER :: section
78 :
79 : TYPE(section_type), POINTER :: subsection
80 :
81 9514 : CPASSERT(.NOT. ASSOCIATED(section))
82 : CALL section_create(section, __LOCATION__, name="mm", &
83 : description="This section contains all information to run a MM calculation.", &
84 9514 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
85 :
86 9514 : NULLIFY (subsection)
87 :
88 9514 : CALL create_forcefield_section(subsection)
89 9514 : CALL section_add_subsection(section, subsection)
90 9514 : CALL section_release(subsection)
91 :
92 9514 : CALL create_neighbor_lists_section(subsection)
93 9514 : CALL section_add_subsection(section, subsection)
94 9514 : CALL section_release(subsection)
95 :
96 9514 : CALL create_poisson_section(subsection)
97 9514 : CALL section_add_subsection(section, subsection)
98 9514 : CALL section_release(subsection)
99 :
100 9514 : CALL create_per_efield_section(subsection)
101 9514 : CALL section_add_subsection(section, subsection)
102 9514 : CALL section_release(subsection)
103 :
104 9514 : CALL create_print_mm_section(subsection)
105 9514 : CALL section_add_subsection(section, subsection)
106 9514 : CALL section_release(subsection)
107 :
108 9514 : END SUBROUTINE create_mm_section
109 :
110 : ! **************************************************************************************************
111 : !> \brief Create the print mm section
112 : !> \param section the section to create
113 : !> \author teo
114 : ! **************************************************************************************************
115 9514 : SUBROUTINE create_print_mm_section(section)
116 : TYPE(section_type), POINTER :: section
117 :
118 : TYPE(keyword_type), POINTER :: keyword
119 : TYPE(section_type), POINTER :: print_key
120 :
121 9514 : CPASSERT(.NOT. ASSOCIATED(section))
122 : CALL section_create(section, __LOCATION__, name="print", &
123 : description="Section of possible print options in MM code.", &
124 9514 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
125 :
126 9514 : NULLIFY (print_key, keyword)
127 :
128 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
129 : description="Controls the printing of derivatives.", &
130 9514 : print_level=high_print_level, filename="__STD_OUT__")
131 9514 : CALL section_add_subsection(section, print_key)
132 9514 : CALL section_release(print_key)
133 :
134 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EWALD_INFO", &
135 : description="Controls the printing of Ewald energy components during the "// &
136 : "evaluation of the electrostatics.", &
137 9514 : print_level=high_print_level, filename="__STD_OUT__")
138 9514 : CALL section_add_subsection(section, print_key)
139 9514 : CALL section_release(print_key)
140 :
141 9514 : CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
142 9514 : CALL section_add_subsection(section, print_key)
143 9514 : CALL section_release(print_key)
144 :
145 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
146 : description="Activates the printing of the neighbor lists.", &
147 9514 : print_level=high_print_level, filename="", unit_str="angstrom")
148 9514 : CALL section_add_subsection(section, print_key)
149 9514 : CALL section_release(print_key)
150 :
151 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ITER_INFO", &
152 : description="Activates the printing of iteration info during the self-consistent "// &
153 : "calculation of a polarizable forcefield.", &
154 9514 : print_level=medium_print_level, filename="__STD_OUT__")
155 9514 : CALL section_add_subsection(section, print_key)
156 9514 : CALL section_release(print_key)
157 :
158 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
159 : description="Activates the printing of the subcells used for the "// &
160 : "generation of neighbor lists.", &
161 9514 : print_level=high_print_level, filename="__STD_OUT__")
162 9514 : CALL section_add_subsection(section, print_key)
163 9514 : CALL section_release(print_key)
164 :
165 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
166 : description="Controls the printing of the banner of the MM program", &
167 9514 : print_level=silent_print_level, filename="__STD_OUT__")
168 9514 : CALL section_add_subsection(section, print_key)
169 9514 : CALL section_release(print_key)
170 :
171 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
172 : description="Controls the printing of information regarding the run.", &
173 9514 : print_level=low_print_level, filename="__STD_OUT__")
174 9514 : CALL section_add_subsection(section, print_key)
175 9514 : CALL section_release(print_key)
176 :
177 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_PARAMETER_FILE", description= &
178 : "Controls the printing of Force Field parameter file", &
179 9514 : print_level=debug_print_level + 1, filename="", common_iter_levels=2)
180 9514 : CALL section_add_subsection(section, print_key)
181 9514 : CALL section_release(print_key)
182 :
183 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_INFO", description= &
184 : "Controls the printing of information in the forcefield settings", &
185 9514 : print_level=high_print_level, filename="__STD_OUT__")
186 :
187 : CALL keyword_create(keyword, __LOCATION__, name="spline_info", &
188 : description="if the printkey is active prints information regarding the splines"// &
189 : " used in the nonbonded interactions", &
190 9514 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
191 9514 : CALL section_add_keyword(print_key, keyword)
192 9514 : CALL keyword_release(keyword)
193 :
194 : CALL keyword_create(keyword, __LOCATION__, name="spline_data", &
195 : description="if the printkey is active prints on separated files the splined function"// &
196 : " together with the reference one. Useful to check the spline behavior.", &
197 9514 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
198 9514 : CALL section_add_keyword(print_key, keyword)
199 9514 : CALL keyword_release(keyword)
200 :
201 9514 : CALL section_add_subsection(section, print_key)
202 9514 : CALL section_release(print_key)
203 :
204 9514 : END SUBROUTINE create_print_mm_section
205 :
206 : ! **************************************************************************************************
207 : !> \brief Create the forcefield section. This section is useful to set up the
208 : !> proper force_field for FIST calculations
209 : !> \param section the section to create
210 : !> \author teo
211 : ! **************************************************************************************************
212 9514 : SUBROUTINE create_forcefield_section(section)
213 : TYPE(section_type), POINTER :: section
214 :
215 : TYPE(keyword_type), POINTER :: keyword
216 : TYPE(section_type), POINTER :: subsection
217 :
218 9514 : CPASSERT(.NOT. ASSOCIATED(section))
219 : CALL section_create(section, __LOCATION__, name="FORCEFIELD", &
220 : description="Section specifying information regarding how to set up properly"// &
221 : " a force_field for the classical calculations.", &
222 9514 : n_keywords=2, n_subsections=2, repeats=.FALSE.)
223 :
224 9514 : NULLIFY (subsection, keyword)
225 :
226 : CALL keyword_create( &
227 : keyword, __LOCATION__, name="PARMTYPE", &
228 : description="Define the kind of torsion potential", &
229 : usage="PARMTYPE {OFF,CHM,G87,G96}", &
230 : enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
231 : enum_desc=s2a("Provides force field parameters through the input file", &
232 : "Provides force field parameters through an external file with CHARMM format", &
233 : "Provides force field parameters through an external file with GROMOS 87 format", &
234 : "Provides force field parameters through an external file with GROMOS 96 format", &
235 : "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
236 : enum_i_vals=[do_ff_undef, &
237 : do_ff_charmm, &
238 : do_ff_g87, &
239 : do_ff_g96, &
240 : do_ff_amber], &
241 9514 : default_i_val=do_ff_undef)
242 9514 : CALL section_add_keyword(section, keyword)
243 9514 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
246 : description="Specifies the filename that contains the parameters of the FF.", &
247 9514 : usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
248 9514 : CALL section_add_keyword(section, keyword)
249 9514 : CALL keyword_release(keyword)
250 :
251 : CALL keyword_create(keyword, __LOCATION__, name="VDW_SCALE14", &
252 : description="Scaling factor for the VDW 1-4 ", &
253 9514 : usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
254 9514 : CALL section_add_keyword(section, keyword)
255 9514 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, name="EI_SCALE14", &
258 : description="Scaling factor for the electrostatics 1-4 ", &
259 9514 : usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
260 9514 : CALL section_add_keyword(section, keyword)
261 9514 : CALL keyword_release(keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_CUTOFF", &
264 : description="Add a constant energy shift to the real-space "// &
265 : "non-bonding interactions (both Van der Waals and "// &
266 : "electrostatic) such that the energy at the cutoff radius is "// &
267 : "zero. This makes the non-bonding interactions continuous at "// &
268 : "the cutoff.", &
269 9514 : usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.TRUE.)
270 9514 : CALL section_add_keyword(section, keyword)
271 9514 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, name="DO_NONBONDED", &
274 : description="Controls the computation of all the real-space "// &
275 : "(short-range) nonbonded interactions. This also "// &
276 : "includes the real-space corrections for excluded "// &
277 : "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
278 : "to F, the neighborlists are not created and all "// &
279 : "interactions that depend on them are not computed.", &
280 9514 : usage="DO_NONBONDED T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
281 9514 : CALL section_add_keyword(section, keyword)
282 9514 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, name="DO_ELECTROSTATICS", &
285 : description="Controls the computation of all the real-space "// &
286 : "(short-range) electrostatics interactions. This does not "// &
287 : "affect the QM/MM electrostatic coupling when turned off.", &
288 9514 : usage="DO_ELECTROSTATICS T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
289 9514 : CALL section_add_keyword(section, keyword)
290 9514 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
293 : description="Do not abort when critical force-field parameters "// &
294 : "are missing. CP2K will run as if the terms containing the "// &
295 : "missing parameters are zero.", &
296 : usage="IGNORE_MISSING_CRITICAL_PARAMS .TRUE.", default_l_val=.FALSE., &
297 9514 : lone_keyword_l_val=.TRUE.)
298 9514 : CALL section_add_keyword(section, keyword)
299 9514 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_POTENTIAL", &
302 : description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
303 : " sum of different kinds of potential. Useful for piecewise defined potentials.", &
304 9514 : usage="MULTIPLE_POTENTIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
305 9514 : CALL section_add_keyword(section, keyword)
306 9514 : CALL keyword_release(keyword)
307 : !Universal scattering potential at very short distances
308 : CALL keyword_create(keyword, __LOCATION__, name="ZBL_SCATTERING", &
309 : description="A short range repulsive potential is added, to simulate "// &
310 : "collisions and scattering.", &
311 9514 : usage="ZBL_SCATTERING T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
312 9514 : CALL section_add_keyword(section, keyword)
313 9514 : CALL keyword_release(keyword)
314 :
315 : !
316 : ! subsections
317 : !
318 9514 : CALL create_SPLINE_section(subsection)
319 9514 : CALL section_add_subsection(section, subsection)
320 9514 : CALL section_release(subsection)
321 :
322 9514 : CALL create_NONBONDED_section(subsection)
323 9514 : CALL section_add_subsection(section, subsection)
324 9514 : CALL section_release(subsection)
325 :
326 9514 : CALL create_NONBONDED14_section(subsection)
327 9514 : CALL section_add_subsection(section, subsection)
328 9514 : CALL section_release(subsection)
329 :
330 9514 : CALL create_CHARGE_section(subsection)
331 9514 : CALL section_add_subsection(section, subsection)
332 9514 : CALL section_release(subsection)
333 :
334 9514 : CALL create_CHARGES_section(subsection)
335 9514 : CALL section_add_subsection(section, subsection)
336 9514 : CALL section_release(subsection)
337 :
338 9514 : CALL create_SHELL_section(subsection)
339 9514 : CALL section_add_subsection(section, subsection)
340 9514 : CALL section_release(subsection)
341 :
342 9514 : CALL create_BOND_section(subsection, "BOND")
343 9514 : CALL section_add_subsection(section, subsection)
344 9514 : CALL section_release(subsection)
345 :
346 9514 : CALL create_BEND_section(subsection)
347 9514 : CALL section_add_subsection(section, subsection)
348 9514 : CALL section_release(subsection)
349 :
350 9514 : CALL create_TORSION_section(subsection)
351 9514 : CALL section_add_subsection(section, subsection)
352 9514 : CALL section_release(subsection)
353 :
354 9514 : CALL create_IMPROPER_section(subsection)
355 9514 : CALL section_add_subsection(section, subsection)
356 9514 : CALL section_release(subsection)
357 :
358 9514 : CALL create_OPBEND_section(subsection)
359 9514 : CALL section_add_subsection(section, subsection)
360 9514 : CALL section_release(subsection)
361 :
362 9514 : CALL create_DIPOLE_section(subsection)
363 9514 : CALL section_add_subsection(section, subsection)
364 9514 : CALL section_release(subsection)
365 :
366 9514 : CALL create_QUADRUPOLE_section(subsection)
367 9514 : CALL section_add_subsection(section, subsection)
368 9514 : CALL section_release(subsection)
369 :
370 9514 : END SUBROUTINE create_forcefield_section
371 :
372 : ! **************************************************************************************************
373 : !> \brief This section specifies the parameters for the splines
374 : !> \param section the section to create
375 : !> \author teo
376 : ! **************************************************************************************************
377 9514 : SUBROUTINE create_SPLINE_section(section)
378 : TYPE(section_type), POINTER :: section
379 :
380 : TYPE(keyword_type), POINTER :: keyword
381 :
382 9514 : CPASSERT(.NOT. ASSOCIATED(section))
383 : CALL section_create(section, __LOCATION__, name="SPLINE", &
384 : description="specifies parameters to set up the splines used in the"// &
385 : " nonboned interactions (both pair body potential and many body potential)", &
386 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
387 :
388 9514 : NULLIFY (keyword)
389 :
390 : CALL keyword_create(keyword, __LOCATION__, name="R0_NB", &
391 : description="Specify the minimum value of the distance interval "// &
392 : "that brackets the value of emax_spline.", &
393 : usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
394 : unit_str="bohr"), &
395 9514 : unit_str="angstrom")
396 9514 : CALL section_add_keyword(section, keyword)
397 9514 : CALL keyword_release(keyword)
398 :
399 : CALL keyword_create(keyword, __LOCATION__, name="RCUT_NB", &
400 : description="Cutoff radius for nonbonded interactions. This value overrides"// &
401 : " the value specified in the potential definition and is global for all potentials.", &
402 : usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
403 : unit_str="angstrom"), &
404 9514 : unit_str="angstrom")
405 9514 : CALL section_add_keyword(section, keyword)
406 9514 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_SPLINE", &
409 : description="Specify the maximum value of the potential up to which"// &
410 : " splines will be constructed", &
411 : usage="EMAX_SPLINE <REAL>", &
412 9514 : default_r_val=0.5_dp, unit_str="hartree")
413 9514 : CALL section_add_keyword(section, keyword)
414 9514 : CALL keyword_release(keyword)
415 :
416 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_ACCURACY", &
417 : description="Specify the maximum value of energy used to check the accuracy"// &
418 : " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
419 : " generally do not satisfy the requested accuracy", &
420 9514 : usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
421 9514 : CALL section_add_keyword(section, keyword)
422 9514 : CALL keyword_release(keyword)
423 :
424 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SPLINE", &
425 : description="Specify the threshold for the choice of the number of"// &
426 : " points used in the splines (comparing the splined value with the"// &
427 : " analytically evaluated one)", &
428 9514 : usage="EPS_SPLINE <REAL>", default_r_val=1.0E-7_dp, unit_str="hartree")
429 9514 : CALL section_add_keyword(section, keyword)
430 9514 : CALL keyword_release(keyword)
431 :
432 : CALL keyword_create( &
433 : keyword, __LOCATION__, name="NPOINTS", &
434 : description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
435 9514 : usage="NPOINTS 1024", default_i_val=-1)
436 9514 : CALL section_add_keyword(section, keyword)
437 9514 : CALL keyword_release(keyword)
438 :
439 : CALL keyword_create(keyword, __LOCATION__, name="UNIQUE_SPLINE", &
440 : description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
441 : " of different optimal splines for each kind of potential", &
442 9514 : usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
443 9514 : CALL section_add_keyword(section, keyword)
444 9514 : CALL keyword_release(keyword)
445 :
446 9514 : END SUBROUTINE create_SPLINE_section
447 :
448 : ! **************************************************************************************************
449 : !> \brief This section specifies the torsion of the MM atoms
450 : !> \param section the section to create
451 : !> \author teo
452 : ! **************************************************************************************************
453 9514 : SUBROUTINE create_TORSION_section(section)
454 : TYPE(section_type), POINTER :: section
455 :
456 : TYPE(keyword_type), POINTER :: keyword
457 :
458 9514 : CPASSERT(.NOT. ASSOCIATED(section))
459 : CALL section_create(section, __LOCATION__, name="TORSION", &
460 : description="Specifies the torsion potential of the MM system.", &
461 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
462 :
463 9514 : NULLIFY (keyword)
464 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
465 : description="Defines the atomic kinds involved in the tors.", &
466 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
467 9514 : n_var=4)
468 9514 : CALL section_add_keyword(section, keyword)
469 9514 : CALL keyword_release(keyword)
470 :
471 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
472 : description="Define the kind of torsion potential", &
473 : usage="KIND CHARMM", &
474 : enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
475 : enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
476 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
477 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
478 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
479 : "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
480 : enum_i_vals=[do_ff_charmm, &
481 : do_ff_g87, &
482 : do_ff_g96, &
483 : do_ff_amber, &
484 : do_ff_opls], &
485 9514 : default_i_val=do_ff_charmm)
486 9514 : CALL section_add_keyword(section, keyword)
487 9514 : CALL keyword_release(keyword)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, name="K", &
490 : description="Defines the force constant of the potential", &
491 : usage="K {real}", type_of_var=real_t, &
492 9514 : n_var=1, unit_str="hartree")
493 9514 : CALL section_add_keyword(section, keyword)
494 9514 : CALL keyword_release(keyword)
495 :
496 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
497 : description="Defines the phase of the potential.", &
498 : usage="PHI0 {real}", type_of_var=real_t, &
499 9514 : n_var=1, unit_str="rad", default_r_val=0.0_dp)
500 9514 : CALL section_add_keyword(section, keyword)
501 9514 : CALL keyword_release(keyword)
502 :
503 : CALL keyword_create(keyword, __LOCATION__, name="M", &
504 : description="Defines the multiplicity of the potential.", &
505 : usage="M {integer}", type_of_var=integer_t, &
506 9514 : n_var=1)
507 9514 : CALL section_add_keyword(section, keyword)
508 9514 : CALL keyword_release(keyword)
509 :
510 9514 : END SUBROUTINE create_TORSION_section
511 :
512 : ! **************************************************************************************************
513 : !> \brief This section specifies the improper torsion of the MM atoms
514 : !> \param section the section to create
515 : !> \author louis vanduyfhuys
516 : ! **************************************************************************************************
517 9514 : SUBROUTINE create_IMPROPER_section(section)
518 : TYPE(section_type), POINTER :: section
519 :
520 : TYPE(keyword_type), POINTER :: keyword
521 :
522 9514 : CPASSERT(.NOT. ASSOCIATED(section))
523 : CALL section_create(section, __LOCATION__, name="IMPROPER", &
524 : description="Specifies the improper torsion potential of the MM system.", &
525 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
526 :
527 9514 : NULLIFY (keyword)
528 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
529 : description="Defines the atomic kinds involved in the improper tors.", &
530 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
531 9514 : n_var=4)
532 9514 : CALL section_add_keyword(section, keyword)
533 9514 : CALL keyword_release(keyword)
534 :
535 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
536 : description="Define the kind of improper torsion potential", &
537 : usage="KIND CHARMM", &
538 : enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
539 : enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", &
540 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
541 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
542 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
543 : enum_i_vals=[do_ff_charmm, &
544 : do_ff_g87, &
545 : do_ff_g96, &
546 : do_ff_harmonic], &
547 9514 : default_i_val=do_ff_charmm)
548 9514 : CALL section_add_keyword(section, keyword)
549 9514 : CALL keyword_release(keyword)
550 :
551 : CALL keyword_create(keyword, __LOCATION__, name="K", &
552 : description="Defines the force constant of the potential", &
553 : usage="K {real}", type_of_var=real_t, &
554 9514 : n_var=1, unit_str="hartree*rad^-2")
555 9514 : CALL section_add_keyword(section, keyword)
556 9514 : CALL keyword_release(keyword)
557 :
558 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
559 : description="Defines the phase of the potential.", &
560 : usage="PHI0 {real}", type_of_var=real_t, &
561 9514 : n_var=1, unit_str="rad")
562 9514 : CALL section_add_keyword(section, keyword)
563 9514 : CALL keyword_release(keyword)
564 :
565 9514 : END SUBROUTINE create_IMPROPER_section
566 :
567 : ! **************************************************************************************************
568 : !> \brief This section specifies the out of plane bend of the MM atoms
569 : !> \param section the section to create
570 : !> \author louis vanduyfhuys
571 : ! **************************************************************************************************
572 9514 : SUBROUTINE create_OPBEND_section(section)
573 : TYPE(section_type), POINTER :: section
574 :
575 : TYPE(keyword_type), POINTER :: keyword
576 :
577 9514 : CPASSERT(.NOT. ASSOCIATED(section))
578 : CALL section_create(section, __LOCATION__, name="OPBEND", &
579 : description="Specifies the out of plane bend potential of the MM system."// &
580 : " (Only defined for atom quadruples which are also defined as an improper"// &
581 : " pattern in the topology.)", &
582 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
583 :
584 9514 : NULLIFY (keyword)
585 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
586 : description="Defines the atomic kinds involved in the opbend.", &
587 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
588 9514 : n_var=4)
589 9514 : CALL section_add_keyword(section, keyword)
590 9514 : CALL keyword_release(keyword)
591 :
592 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
593 : description="Define the kind of out of plane bend potential", &
594 : usage="KIND HARMONIC", &
595 : enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
596 : enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
597 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
598 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
599 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
600 : enum_i_vals=[do_ff_harmonic, &
601 : do_ff_mm2, &
602 : do_ff_mm3, &
603 : do_ff_mm4], &
604 9514 : default_i_val=do_ff_harmonic)
605 9514 : CALL section_add_keyword(section, keyword)
606 9514 : CALL keyword_release(keyword)
607 :
608 : CALL keyword_create(keyword, __LOCATION__, name="K", &
609 : description="Defines the force constant of the potential", &
610 : usage="K {real}", type_of_var=real_t, &
611 9514 : n_var=1, unit_str="hartree*rad^-2")
612 9514 : CALL section_add_keyword(section, keyword)
613 9514 : CALL keyword_release(keyword)
614 :
615 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
616 : description="Defines the phase of the potential.", &
617 : usage="PHI0 {real}", type_of_var=real_t, &
618 9514 : n_var=1, unit_str="rad")
619 9514 : CALL section_add_keyword(section, keyword)
620 9514 : CALL keyword_release(keyword)
621 :
622 9514 : END SUBROUTINE create_OPBEND_section
623 :
624 : ! **************************************************************************************************
625 : !> \brief This section specifies the bend of the MM atoms
626 : !> \param section the section to create
627 : !> \author teo
628 : ! **************************************************************************************************
629 9514 : SUBROUTINE create_BEND_section(section)
630 : TYPE(section_type), POINTER :: section
631 :
632 : TYPE(keyword_type), POINTER :: keyword
633 : TYPE(section_type), POINTER :: subsection
634 :
635 9514 : CPASSERT(.NOT. ASSOCIATED(section))
636 : CALL section_create(section, __LOCATION__, name="BEND", &
637 : description="Specifies the bend potential of the MM system.", &
638 9514 : n_keywords=11, n_subsections=1, repeats=.TRUE.)
639 :
640 9514 : NULLIFY (keyword, subsection)
641 :
642 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
643 : description="Defines the atomic kinds involved in the bend.", &
644 : usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
645 9514 : n_var=3)
646 9514 : CALL section_add_keyword(section, keyword)
647 9514 : CALL keyword_release(keyword)
648 :
649 : CALL keyword_create( &
650 : keyword, __LOCATION__, name="KIND", &
651 : description="Define the kind of bend potential", &
652 : usage="KIND HARMONIC", &
653 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
654 : "LEGENDRE"), &
655 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
656 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
658 : "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
659 : "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
660 : "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
661 : "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
662 : " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
663 : "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
664 : " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
665 : " KBS32*(R32-R032)*(THETA-THETA0)", &
666 : "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
667 : enum_i_vals=[do_ff_harmonic, &
668 : do_ff_charmm, &
669 : do_ff_amber, &
670 : do_ff_g87, &
671 : do_ff_g96, &
672 : do_ff_cubic, &
673 : do_ff_mixed_bend_stretch, &
674 : do_ff_mm3, &
675 : do_ff_legendre], &
676 9514 : default_i_val=do_ff_charmm)
677 9514 : CALL section_add_keyword(section, keyword)
678 9514 : CALL keyword_release(keyword)
679 :
680 : CALL keyword_create(keyword, __LOCATION__, name="K", &
681 : description="Defines the force constant of the potential", &
682 : usage="K {real}", type_of_var=real_t, &
683 9514 : n_var=1, unit_str="hartree*rad^-2")
684 9514 : CALL section_add_keyword(section, keyword)
685 9514 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="CB", &
688 : description="Defines the the cubic force constant of the bend", &
689 : usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
690 9514 : n_var=1, unit_str="rad^-1")
691 9514 : CALL section_add_keyword(section, keyword)
692 9514 : CALL keyword_release(keyword)
693 :
694 : CALL keyword_create(keyword, __LOCATION__, name="R012", &
695 : description="Mixed bend stretch parameter", &
696 : usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
697 9514 : n_var=1, unit_str="bohr")
698 9514 : CALL section_add_keyword(section, keyword)
699 9514 : CALL keyword_release(keyword)
700 : CALL keyword_create(keyword, __LOCATION__, name="R032", &
701 : description="Mixed bend stretch parameter", &
702 : usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
703 9514 : n_var=1, unit_str="bohr")
704 9514 : CALL section_add_keyword(section, keyword)
705 9514 : CALL keyword_release(keyword)
706 : CALL keyword_create(keyword, __LOCATION__, name="KBS12", &
707 : description="Mixed bend stretch parameter", &
708 : usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
709 9514 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
710 9514 : CALL section_add_keyword(section, keyword)
711 9514 : CALL keyword_release(keyword)
712 : CALL keyword_create(keyword, __LOCATION__, name="KBS32", &
713 : description="Mixed bend stretch parameter", &
714 : usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
715 9514 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
716 9514 : CALL section_add_keyword(section, keyword)
717 9514 : CALL keyword_release(keyword)
718 : CALL keyword_create(keyword, __LOCATION__, name="KSS", &
719 : description="Mixed bend stretch parameter", &
720 : usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
721 9514 : n_var=1, unit_str="hartree*bohr^-2")
722 9514 : CALL section_add_keyword(section, keyword)
723 9514 : CALL keyword_release(keyword)
724 :
725 : CALL keyword_create(keyword, __LOCATION__, name="THETA0", &
726 : description="Defines the equilibrium angle.", &
727 : usage="THETA0 {real}", type_of_var=real_t, &
728 9514 : n_var=1, unit_str='rad')
729 9514 : CALL section_add_keyword(section, keyword)
730 9514 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="LEGENDRE", &
733 : description="Specifies the coefficients for the legendre"// &
734 : " expansion of the bending potential."// &
735 : " 'THETA0' and 'K' are not used, but need to be specified."// &
736 : " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
737 : default_r_val=0.0d0, type_of_var=real_t, &
738 9514 : n_var=-1, unit_str="hartree")
739 9514 : CALL section_add_keyword(section, keyword)
740 9514 : CALL keyword_release(keyword)
741 :
742 : ! Create the Urey-Bradley section
743 9514 : CALL create_BOND_section(subsection, "UB")
744 9514 : CALL section_add_subsection(section, subsection)
745 9514 : CALL section_release(subsection)
746 :
747 9514 : END SUBROUTINE create_BEND_section
748 :
749 : ! **************************************************************************************************
750 : !> \brief This section specifies the bond of the MM atoms
751 : !> \param section the section to create
752 : !> \param label ...
753 : !> \author teo
754 : ! **************************************************************************************************
755 19028 : SUBROUTINE create_BOND_section(section, label)
756 : TYPE(section_type), POINTER :: section
757 : CHARACTER(LEN=*), INTENT(IN) :: label
758 :
759 : CHARACTER(LEN=default_string_length) :: tag
760 : TYPE(keyword_type), POINTER :: keyword
761 :
762 19028 : CPASSERT(.NOT. ASSOCIATED(section))
763 19028 : NULLIFY (keyword)
764 :
765 19028 : IF (TRIM(label) == "UB") THEN
766 9514 : tag = " Urey-Bradley "
767 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
768 : description="Specifies the Urey-Bradley potential between the external atoms"// &
769 : " defining the angle", &
770 9514 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
771 :
772 : ELSE
773 9514 : tag = " Bond "
774 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
775 : description="Specifies the bond potential", &
776 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
777 :
778 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
779 : description="Defines the atomic kinds involved in the bond.", &
780 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
781 9514 : n_var=2)
782 9514 : CALL section_add_keyword(section, keyword)
783 9514 : CALL keyword_release(keyword)
784 : END IF
785 :
786 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
787 : description="Define the kind of"//TRIM(tag)//"potential.", &
788 : usage="KIND HARMONIC", &
789 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
790 : "MORSE", "CUBIC", "FUES"), &
791 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
792 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
794 : "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
795 : "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
796 : "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
797 : "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
798 : "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
799 : "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
800 : enum_i_vals=[do_ff_harmonic, &
801 : do_ff_charmm, &
802 : do_ff_amber, &
803 : do_ff_g87, &
804 : do_ff_g96, &
805 : do_ff_quartic, &
806 : do_ff_morse, &
807 : do_ff_cubic, &
808 : do_ff_fues], &
809 19028 : default_i_val=do_ff_charmm)
810 19028 : CALL section_add_keyword(section, keyword)
811 19028 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="K", &
814 : description="Defines the force constant of the potential. "// &
815 : "For MORSE potentials 2 numbers are expected. "// &
816 : "For QUARTIC potentials 3 numbers are expected.", &
817 : usage="K {real}", type_of_var=real_t, &
818 19028 : n_var=-1, unit_str="internal_cp2k")
819 19028 : CALL section_add_keyword(section, keyword)
820 19028 : CALL keyword_release(keyword)
821 :
822 : CALL keyword_create(keyword, __LOCATION__, name="CS", &
823 : description="Defines the cubic stretch term.", &
824 : usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
825 19028 : n_var=1, unit_str="bohr^-1")
826 19028 : CALL section_add_keyword(section, keyword)
827 19028 : CALL keyword_release(keyword)
828 :
829 : CALL keyword_create(keyword, __LOCATION__, name="R0", &
830 : description="Defines the equilibrium distance.", &
831 : usage="R0 {real}", type_of_var=real_t, &
832 19028 : n_var=1, unit_str="bohr")
833 19028 : CALL section_add_keyword(section, keyword)
834 19028 : CALL keyword_release(keyword)
835 :
836 19028 : END SUBROUTINE create_BOND_section
837 :
838 : ! **************************************************************************************************
839 : !> \brief This section specifies the charge of the MM atoms
840 : !> \param section the section to create
841 : !> \author teo
842 : ! **************************************************************************************************
843 9514 : SUBROUTINE create_charges_section(section)
844 : TYPE(section_type), POINTER :: section
845 :
846 : TYPE(keyword_type), POINTER :: keyword
847 :
848 9514 : CPASSERT(.NOT. ASSOCIATED(section))
849 : CALL section_create(section, __LOCATION__, name="charges", &
850 : description="Allow to specify an array of classical charges, thus avoiding the"// &
851 : " packing and permitting the usage of different charges for same atomic types.", &
852 9514 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
853 :
854 9514 : NULLIFY (keyword)
855 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
856 : description="Value of the charge for the individual atom. Order MUST reflect"// &
857 : " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", &
858 9514 : type_of_var=real_t)
859 9514 : CALL section_add_keyword(section, keyword)
860 9514 : CALL keyword_release(keyword)
861 :
862 9514 : END SUBROUTINE create_charges_section
863 :
864 : ! **************************************************************************************************
865 : !> \brief This section specifies the charge of the MM atoms
866 : !> \param section the section to create
867 : !> \author teo
868 : ! **************************************************************************************************
869 28542 : SUBROUTINE create_charge_section(section)
870 : TYPE(section_type), POINTER :: section
871 :
872 : TYPE(keyword_type), POINTER :: keyword
873 :
874 28542 : CPASSERT(.NOT. ASSOCIATED(section))
875 : CALL section_create(section, __LOCATION__, name="charge", &
876 : description="This section specifies the charge of the MM atoms", &
877 28542 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
878 :
879 28542 : NULLIFY (keyword)
880 :
881 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
882 : description="Defines the atomic kind of the charge.", &
883 : usage="ATOM {KIND1}", type_of_var=char_t, &
884 28542 : n_var=1)
885 28542 : CALL section_add_keyword(section, keyword)
886 28542 : CALL keyword_release(keyword)
887 :
888 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
889 : description="Defines the charge of the MM atom in electron charge unit.", &
890 : usage="CHARGE {real}", type_of_var=real_t, &
891 28542 : n_var=1)
892 28542 : CALL section_add_keyword(section, keyword)
893 28542 : CALL keyword_release(keyword)
894 :
895 28542 : END SUBROUTINE create_charge_section
896 :
897 : ! **************************************************************************************************
898 : !> \brief This section specifies the isotropic polarizability of the MM atoms
899 : !> \param section the section to create
900 : !> \author Marcel Baer
901 : ! **************************************************************************************************
902 9514 : SUBROUTINE create_quadrupole_section(section)
903 : TYPE(section_type), POINTER :: section
904 :
905 : TYPE(keyword_type), POINTER :: keyword
906 :
907 9514 : CPASSERT(.NOT. ASSOCIATED(section))
908 : CALL section_create( &
909 : section, __LOCATION__, name="QUADRUPOLE", &
910 : description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
911 : "Needs KEYWORD POL_SCF in POISSON secton", &
912 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
913 :
914 9514 : NULLIFY (keyword)
915 :
916 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
917 : description="Defines the atomic kind of the SCF quadrupole.", &
918 : usage="ATOM {KIND1}", type_of_var=char_t, &
919 9514 : n_var=1)
920 9514 : CALL section_add_keyword(section, keyword)
921 9514 : CALL keyword_release(keyword)
922 :
923 : CALL keyword_create(keyword, __LOCATION__, name="CPOL", &
924 : description="Defines the isotropic polarizability of the MM atom.", &
925 : usage="CPOL {real}", type_of_var=real_t, &
926 9514 : n_var=1, unit_str='internal_cp2k')
927 9514 : CALL section_add_keyword(section, keyword)
928 9514 : CALL keyword_release(keyword)
929 :
930 9514 : END SUBROUTINE create_quadrupole_section
931 :
932 : ! **************************************************************************************************
933 : !> \brief This section specifies the isotropic polarizability of the MM atoms
934 : !> \param section the section to create
935 : !> \author Marcel Baer
936 : ! **************************************************************************************************
937 9514 : SUBROUTINE create_dipole_section(section)
938 : TYPE(section_type), POINTER :: section
939 :
940 : TYPE(keyword_type), POINTER :: keyword
941 : TYPE(section_type), POINTER :: subsection
942 :
943 9514 : CPASSERT(.NOT. ASSOCIATED(section))
944 : CALL section_create(section, __LOCATION__, name="DIPOLE", &
945 : description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
946 : "Needs KEYWORD POL_SCF in POISSON secton", &
947 9514 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
948 :
949 9514 : NULLIFY (subsection, keyword)
950 :
951 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
952 : description="Defines the atomic kind of the SCF dipole.", &
953 : usage="ATOM {KIND1}", type_of_var=char_t, &
954 9514 : n_var=1)
955 9514 : CALL section_add_keyword(section, keyword)
956 9514 : CALL keyword_release(keyword)
957 :
958 : CALL keyword_create(keyword, __LOCATION__, name="APOL", &
959 : description="Defines the isotropic polarizability of the MM atom.", &
960 : usage="APOL {real}", type_of_var=real_t, &
961 9514 : n_var=1, unit_str='angstrom^3')
962 9514 : CALL section_add_keyword(section, keyword)
963 9514 : CALL keyword_release(keyword)
964 :
965 9514 : CALL create_DAMPING_section(subsection)
966 9514 : CALL section_add_subsection(section, subsection)
967 9514 : CALL section_release(subsection)
968 9514 : END SUBROUTINE create_dipole_section
969 :
970 : ! **************************************************************************************************
971 : !> \brief This section specifies the idamping parameters for polarizable atoms
972 : !> \param section the section to create
973 : !> \author Rodolphe Vuilleumier
974 : ! **************************************************************************************************
975 9514 : SUBROUTINE create_damping_section(section)
976 : TYPE(section_type), POINTER :: section
977 :
978 : TYPE(keyword_type), POINTER :: keyword
979 :
980 9514 : CPASSERT(.NOT. ASSOCIATED(section))
981 : CALL section_create(section, __LOCATION__, name="DAMPING", &
982 : description="This section specifies optional electric field damping for the polarizable atoms. ", &
983 9514 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
984 :
985 9514 : NULLIFY (keyword)
986 :
987 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
988 : description="Defines the atomic kind for this damping function.", &
989 : usage="ATOM {KIND1}", type_of_var=char_t, &
990 9514 : n_var=1)
991 9514 : CALL section_add_keyword(section, keyword)
992 9514 : CALL keyword_release(keyword)
993 :
994 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
995 : description="Defines the damping type.", &
996 : usage="TYPE {string}", type_of_var=char_t, &
997 9514 : n_var=1, default_c_val="TANG-TOENNIES")
998 9514 : CALL section_add_keyword(section, keyword)
999 9514 : CALL keyword_release(keyword)
1000 :
1001 : CALL keyword_create(keyword, __LOCATION__, name="ORDER", &
1002 : description="Defines the order for this damping.", &
1003 : usage="ORDER {integer}", type_of_var=integer_t, &
1004 9514 : n_var=1, default_i_val=3)
1005 9514 : CALL section_add_keyword(section, keyword)
1006 9514 : CALL keyword_release(keyword)
1007 :
1008 : CALL keyword_create(keyword, __LOCATION__, name="BIJ", &
1009 : description="Defines the BIJ parameter for this damping.", &
1010 : usage="BIJ {real}", type_of_var=real_t, &
1011 9514 : n_var=1, unit_str='angstrom^-1')
1012 9514 : CALL section_add_keyword(section, keyword)
1013 9514 : CALL keyword_release(keyword)
1014 :
1015 : CALL keyword_create(keyword, __LOCATION__, name="CIJ", &
1016 : description="Defines the CIJ parameter for this damping.", &
1017 : usage="CIJ {real}", type_of_var=real_t, &
1018 9514 : n_var=1, unit_str='')
1019 9514 : CALL section_add_keyword(section, keyword)
1020 9514 : CALL keyword_release(keyword)
1021 :
1022 9514 : END SUBROUTINE create_damping_section
1023 :
1024 : ! **************************************************************************************************
1025 : !> \brief This section specifies the charge of the MM atoms
1026 : !> \param section the section to create
1027 : !> \author teo
1028 : ! **************************************************************************************************
1029 9514 : SUBROUTINE create_shell_section(section)
1030 : TYPE(section_type), POINTER :: section
1031 :
1032 : TYPE(keyword_type), POINTER :: keyword
1033 :
1034 9514 : CPASSERT(.NOT. ASSOCIATED(section))
1035 : CALL section_create(section, __LOCATION__, name="SHELL", &
1036 : description="This section specifies the parameters for shell-model potentials", &
1037 : n_keywords=6, n_subsections=0, repeats=.TRUE., &
1038 38056 : citations=[Dick1958, Mitchell1993, Devynck2012])
1039 :
1040 9514 : NULLIFY (keyword)
1041 :
1042 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1043 : description="The kind for which the shell potential parameters are given ", &
1044 9514 : usage="H", default_c_val="DEFAULT")
1045 9514 : CALL section_add_keyword(section, keyword)
1046 9514 : CALL keyword_release(keyword)
1047 :
1048 : CALL keyword_create(keyword, __LOCATION__, name="CORE_CHARGE", &
1049 : variants=["CORE"], &
1050 : description="Partial charge assigned to the core (electron charge units)", &
1051 : usage="CORE_CHARGE {real}", &
1052 19028 : default_r_val=0.0_dp)
1053 9514 : CALL section_add_keyword(section, keyword)
1054 9514 : CALL keyword_release(keyword)
1055 :
1056 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CHARGE", &
1057 : variants=["SHELL"], &
1058 : description="Partial charge assigned to the shell (electron charge units)", &
1059 : usage="SHELL_CHARGE {real}", &
1060 19028 : default_r_val=0.0_dp)
1061 9514 : CALL section_add_keyword(section, keyword)
1062 9514 : CALL keyword_release(keyword)
1063 :
1064 : CALL keyword_create(keyword, __LOCATION__, name="MASS_FRACTION", &
1065 : variants=["MASS"], &
1066 : description="Fraction of the mass of the atom to be assigned to the shell", &
1067 : usage="MASS_FRACTION {real}", &
1068 19028 : default_r_val=0.1_dp)
1069 9514 : CALL section_add_keyword(section, keyword)
1070 9514 : CALL keyword_release(keyword)
1071 :
1072 : CALL keyword_create(keyword, __LOCATION__, name="K2_SPRING", &
1073 : variants=s2a("K2", "SPRING"), &
1074 : description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1075 : "binding a core-shell pair when a core-shell potential is employed.", &
1076 : repeats=.FALSE., &
1077 : usage="K2_SPRING {real}", &
1078 : default_r_val=-1.0_dp, &
1079 9514 : unit_str="hartree*bohr^-2")
1080 9514 : CALL section_add_keyword(section, keyword)
1081 9514 : CALL keyword_release(keyword)
1082 :
1083 : CALL keyword_create(keyword, __LOCATION__, name="K4_SPRING", &
1084 : variants=s2a("K4"), &
1085 : description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1086 : "binding a core-shell pair when a core-shell potential is employed. "// &
1087 : "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1088 : repeats=.FALSE., &
1089 : usage="K4_SPRING {real}", &
1090 : default_r_val=0.0_dp, &
1091 9514 : unit_str="hartree*bohr^-4")
1092 9514 : CALL section_add_keyword(section, keyword)
1093 9514 : CALL keyword_release(keyword)
1094 :
1095 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DISTANCE", &
1096 : description="Assign a maximum elongation of the spring, "// &
1097 : "if negative no limit is imposed", &
1098 : usage="MAX_DISTANCE 0.0", &
1099 : default_r_val=-1.0_dp, &
1100 9514 : unit_str="angstrom")
1101 9514 : CALL section_add_keyword(section, keyword)
1102 9514 : CALL keyword_release(keyword)
1103 :
1104 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CUTOFF", &
1105 : description="Define a screening function to exclude some neighbors "// &
1106 : "of the shell when electrostatic interaction are considered, "// &
1107 : "if negative no screening is operated", &
1108 : usage="SHELL_CUTOFF -1.0", &
1109 : default_r_val=-1.0_dp, &
1110 9514 : unit_str="angstrom")
1111 9514 : CALL section_add_keyword(section, keyword)
1112 9514 : CALL keyword_release(keyword)
1113 :
1114 9514 : END SUBROUTINE create_shell_section
1115 :
1116 : ! **************************************************************************************************
1117 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1118 : !> Interactions
1119 : !> \param section the section to create
1120 : !> \author teo
1121 : ! **************************************************************************************************
1122 19028 : SUBROUTINE create_NONBONDED14_section(section)
1123 : TYPE(section_type), POINTER :: section
1124 :
1125 : TYPE(section_type), POINTER :: subsection
1126 :
1127 19028 : CPASSERT(.NOT. ASSOCIATED(section))
1128 : CALL section_create(section, __LOCATION__, name="nonbonded14", &
1129 : description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1130 19028 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1131 :
1132 19028 : NULLIFY (subsection)
1133 19028 : CALL create_LJ_section(subsection)
1134 19028 : CALL section_add_subsection(section, subsection)
1135 19028 : CALL section_release(subsection)
1136 :
1137 19028 : CALL create_Williams_section(subsection)
1138 19028 : CALL section_add_subsection(section, subsection)
1139 19028 : CALL section_release(subsection)
1140 :
1141 19028 : CALL create_Goodwin_section(subsection)
1142 19028 : CALL section_add_subsection(section, subsection)
1143 19028 : CALL section_release(subsection)
1144 :
1145 19028 : CALL create_GENPOT_section(subsection)
1146 19028 : CALL section_add_subsection(section, subsection)
1147 19028 : CALL section_release(subsection)
1148 :
1149 19028 : END SUBROUTINE create_NONBONDED14_section
1150 :
1151 : ! **************************************************************************************************
1152 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1153 : !> Interactions
1154 : !> \param section the section to create
1155 : !> \author teo
1156 : ! **************************************************************************************************
1157 9514 : SUBROUTINE create_NONBONDED_section(section)
1158 : TYPE(section_type), POINTER :: section
1159 :
1160 : TYPE(section_type), POINTER :: subsection
1161 :
1162 9514 : CPASSERT(.NOT. ASSOCIATED(section))
1163 : CALL section_create(section, __LOCATION__, name="nonbonded", &
1164 : description="This section specifies the input parameters for NON-BONDED interactions.", &
1165 9514 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1166 :
1167 9514 : NULLIFY (subsection)
1168 9514 : CALL create_LJ_section(subsection)
1169 9514 : CALL section_add_subsection(section, subsection)
1170 9514 : CALL section_release(subsection)
1171 :
1172 9514 : CALL create_Williams_section(subsection)
1173 9514 : CALL section_add_subsection(section, subsection)
1174 9514 : CALL section_release(subsection)
1175 :
1176 9514 : CALL create_EAM_section(subsection)
1177 9514 : CALL section_add_subsection(section, subsection)
1178 9514 : CALL section_release(subsection)
1179 :
1180 9514 : CALL create_NEQUIP_section(subsection)
1181 9514 : CALL section_add_subsection(section, subsection)
1182 9514 : CALL section_release(subsection)
1183 :
1184 9514 : CALL create_ALLEGRO_section(subsection)
1185 9514 : CALL section_add_subsection(section, subsection)
1186 9514 : CALL section_release(subsection)
1187 :
1188 9514 : CALL create_ACE_section(subsection)
1189 9514 : CALL section_add_subsection(section, subsection)
1190 9514 : CALL section_release(subsection)
1191 :
1192 9514 : CALL create_DEEPMD_section(subsection)
1193 9514 : CALL section_add_subsection(section, subsection)
1194 9514 : CALL section_release(subsection)
1195 :
1196 9514 : CALL create_Goodwin_section(subsection)
1197 9514 : CALL section_add_subsection(section, subsection)
1198 9514 : CALL section_release(subsection)
1199 :
1200 9514 : CALL create_IPBV_section(subsection)
1201 9514 : CALL section_add_subsection(section, subsection)
1202 9514 : CALL section_release(subsection)
1203 :
1204 9514 : CALL create_BMHFT_section(subsection)
1205 9514 : CALL section_add_subsection(section, subsection)
1206 9514 : CALL section_release(subsection)
1207 :
1208 9514 : CALL create_BMHFTD_section(subsection)
1209 9514 : CALL section_add_subsection(section, subsection)
1210 9514 : CALL section_release(subsection)
1211 :
1212 9514 : CALL create_Buck4r_section(subsection)
1213 9514 : CALL section_add_subsection(section, subsection)
1214 9514 : CALL section_release(subsection)
1215 :
1216 9514 : CALL create_Buckmorse_section(subsection)
1217 9514 : CALL section_add_subsection(section, subsection)
1218 9514 : CALL section_release(subsection)
1219 :
1220 9514 : CALL create_GENPOT_section(subsection)
1221 9514 : CALL section_add_subsection(section, subsection)
1222 9514 : CALL section_release(subsection)
1223 :
1224 9514 : CALL create_Tersoff_section(subsection)
1225 9514 : CALL section_add_subsection(section, subsection)
1226 9514 : CALL section_release(subsection)
1227 :
1228 9514 : CALL create_Siepmann_section(subsection)
1229 9514 : CALL section_add_subsection(section, subsection)
1230 9514 : CALL section_release(subsection)
1231 :
1232 9514 : CALL create_Gal_section(subsection)
1233 9514 : CALL section_add_subsection(section, subsection)
1234 9514 : CALL section_release(subsection)
1235 :
1236 9514 : CALL create_Gal21_section(subsection)
1237 9514 : CALL section_add_subsection(section, subsection)
1238 9514 : CALL section_release(subsection)
1239 :
1240 9514 : CALL create_TABPOT_section(subsection)
1241 9514 : CALL section_add_subsection(section, subsection)
1242 9514 : CALL section_release(subsection)
1243 :
1244 9514 : END SUBROUTINE create_NONBONDED_section
1245 :
1246 : ! **************************************************************************************************
1247 : !> \brief This section specifies the input parameters for generation of
1248 : !> neighbor lists
1249 : !> \param section the section to create
1250 : !> \author teo [07.2007] - Zurich University
1251 : ! **************************************************************************************************
1252 28558 : SUBROUTINE create_neighbor_lists_section(section)
1253 : TYPE(section_type), POINTER :: section
1254 :
1255 : TYPE(keyword_type), POINTER :: keyword
1256 :
1257 28558 : NULLIFY (keyword)
1258 28558 : CPASSERT(.NOT. ASSOCIATED(section))
1259 : CALL section_create(section, __LOCATION__, name="neighbor_lists", &
1260 : description="This section specifies the input parameters for the construction of"// &
1261 : " neighbor lists.", &
1262 28558 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1263 :
1264 : CALL keyword_create(keyword, __LOCATION__, name="VERLET_SKIN", &
1265 : description="Defines the Verlet Skin for the generation of the neighbor lists", &
1266 : usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1267 : unit_str="angstrom"), &
1268 28558 : unit_str="angstrom")
1269 28558 : CALL section_add_keyword(section, keyword)
1270 28558 : CALL keyword_release(keyword)
1271 :
1272 : CALL keyword_create(keyword, __LOCATION__, name="neighbor_lists_from_scratch", &
1273 : description="This keyword enables the building of the neighbouring list from scratch.", &
1274 : usage="neighbor_lists_from_scratch logical", &
1275 28558 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1276 28558 : CALL section_add_keyword(section, keyword)
1277 28558 : CALL keyword_release(keyword)
1278 :
1279 : CALL keyword_create(keyword, __LOCATION__, name="GEO_CHECK", &
1280 : description="This keyword enables the check that two atoms are never below the minimum"// &
1281 : " value used to construct the splines during the construction of the neighbouring list."// &
1282 : " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1283 : " value of the radius used to generate the splines.", &
1284 : usage="GEO_CHECK", &
1285 28558 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1286 28558 : CALL section_add_keyword(section, keyword)
1287 28558 : CALL keyword_release(keyword)
1288 :
1289 28558 : END SUBROUTINE create_neighbor_lists_section
1290 :
1291 : ! **************************************************************************************************
1292 : !> \brief This section specifies the input parameters for a generic potential form
1293 : !> \param section the section to create
1294 : !> \author teo
1295 : ! **************************************************************************************************
1296 47586 : SUBROUTINE create_GENPOT_section(section)
1297 : TYPE(section_type), POINTER :: section
1298 :
1299 : TYPE(keyword_type), POINTER :: keyword
1300 :
1301 47586 : CPASSERT(.NOT. ASSOCIATED(section))
1302 : CALL section_create(section, __LOCATION__, name="GENPOT", &
1303 : description="This section specifies the input parameters for a generic potential type. "// &
1304 : docf(), &
1305 47586 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1306 :
1307 47586 : NULLIFY (keyword)
1308 :
1309 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1310 : description="Defines the atomic kind involved in the generic potential", &
1311 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1312 47586 : n_var=2)
1313 47586 : CALL section_add_keyword(section, keyword)
1314 47586 : CALL keyword_release(keyword)
1315 :
1316 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTION", &
1317 : description="Specifies the functional form in mathematical notation.", &
1318 : usage="FUNCTION a\*EXP(-b\*x^2)/x+D\*log10(x)", type_of_var=lchar_t, &
1319 47586 : n_var=1)
1320 47586 : CALL section_add_keyword(section, keyword)
1321 47586 : CALL keyword_release(keyword)
1322 :
1323 : CALL keyword_create(keyword, __LOCATION__, name="VARIABLES", &
1324 : description="Defines the variable of the functional form.", &
1325 : usage="VARIABLES x", type_of_var=char_t, &
1326 47586 : n_var=-1)
1327 47586 : CALL section_add_keyword(section, keyword)
1328 47586 : CALL keyword_release(keyword)
1329 :
1330 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
1331 : description="Defines the parameters of the functional form", &
1332 : usage="PARAMETERS a b D", type_of_var=char_t, &
1333 47586 : n_var=-1, repeats=.TRUE.)
1334 47586 : CALL section_add_keyword(section, keyword)
1335 47586 : CALL keyword_release(keyword)
1336 :
1337 : CALL keyword_create(keyword, __LOCATION__, name="VALUES", &
1338 : description="Defines the values of parameter of the functional form", &
1339 : usage="VALUES ", type_of_var=real_t, &
1340 47586 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
1341 47586 : CALL section_add_keyword(section, keyword)
1342 47586 : CALL keyword_release(keyword)
1343 :
1344 : CALL keyword_create(keyword, __LOCATION__, name="UNITS", &
1345 : description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1346 : "It is assumed that the corresponding parameter value is specified in this unit.", &
1347 : usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1348 47586 : n_var=-1, repeats=.TRUE.)
1349 47586 : CALL section_add_keyword(section, keyword)
1350 47586 : CALL keyword_release(keyword)
1351 :
1352 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1353 : description="Defines the cutoff parameter of the generic potential", &
1354 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1355 : unit_str="angstrom"), &
1356 47586 : unit_str="angstrom")
1357 47586 : CALL section_add_keyword(section, keyword)
1358 47586 : CALL keyword_release(keyword)
1359 :
1360 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1361 : description="Defines the lower bound of the potential. If not set the range is the"// &
1362 : " full range generate by the spline", usage="RMIN {real}", &
1363 47586 : type_of_var=real_t, unit_str="angstrom")
1364 47586 : CALL section_add_keyword(section, keyword)
1365 47586 : CALL keyword_release(keyword)
1366 :
1367 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1368 : description="Defines the upper bound of the potential. If not set the range is the"// &
1369 : " full range generate by the spline", usage="RMAX {real}", &
1370 47586 : type_of_var=real_t, unit_str="angstrom")
1371 47586 : CALL section_add_keyword(section, keyword)
1372 47586 : CALL keyword_release(keyword)
1373 :
1374 47586 : END SUBROUTINE create_GENPOT_section
1375 :
1376 : ! **************************************************************************************************
1377 : !> \brief This section specifies the input parameters for EAM potential type
1378 : !> \param section the section to create
1379 : !> \author teo
1380 : ! **************************************************************************************************
1381 9514 : SUBROUTINE create_EAM_section(section)
1382 : TYPE(section_type), POINTER :: section
1383 :
1384 : TYPE(keyword_type), POINTER :: keyword
1385 :
1386 9514 : CPASSERT(.NOT. ASSOCIATED(section))
1387 : CALL section_create(section, __LOCATION__, name="EAM", &
1388 : description="This section specifies the input parameters for EAM potential type.", &
1389 19028 : citations=[Foiles1986], n_keywords=1, n_subsections=0, repeats=.TRUE.)
1390 :
1391 9514 : NULLIFY (keyword)
1392 :
1393 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1394 : description="Defines the atomic kind involved in the nonbond potential", &
1395 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1396 9514 : n_var=2)
1397 9514 : CALL section_add_keyword(section, keyword)
1398 9514 : CALL keyword_release(keyword)
1399 :
1400 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1401 : variants=["PARMFILE"], &
1402 : description="Specifies the filename that contains the tabulated EAM potential. "// &
1403 : "File structure: the first line of the potential file contains a title. "// &
1404 : "The second line contains: atomic number, mass and lattice constant. "// &
1405 : "These information are parsed but not used in CP2K. The third line contains: "// &
1406 : "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1407 : "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1408 : "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1409 : "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1410 : "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1411 : "and its derivative [ev*au_c^-1].", &
1412 19028 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1413 9514 : CALL section_add_keyword(section, keyword)
1414 9514 : CALL keyword_release(keyword)
1415 :
1416 9514 : END SUBROUTINE create_EAM_section
1417 :
1418 : ! **************************************************************************************************
1419 : !> \brief This section specifies the input parameters for NEQUIP potential type
1420 : !> \param section the section to create
1421 : !> \author teo
1422 : ! **************************************************************************************************
1423 9514 : SUBROUTINE create_NEQUIP_section(section)
1424 : TYPE(section_type), POINTER :: section
1425 :
1426 : TYPE(keyword_type), POINTER :: keyword
1427 :
1428 9514 : CPASSERT(.NOT. ASSOCIATED(section))
1429 : CALL section_create(section, __LOCATION__, name="NEQUIP", &
1430 : description="This section specifies the input parameters for NEQUIP potential type "// &
1431 : "based on equivariant neural networks with message passing. Starting from the NequIP 0.6.0, "// &
1432 : "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1433 : "regardless of whether the model has been trained on the stress. "// &
1434 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1435 19028 : citations=[Batzner2022], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1436 :
1437 9514 : NULLIFY (keyword)
1438 :
1439 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1440 : description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1441 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1442 : "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1443 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1444 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1445 9514 : n_var=-1)
1446 9514 : CALL section_add_keyword(section, keyword)
1447 9514 : CALL keyword_release(keyword)
1448 :
1449 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1450 : variants=["PARMFILE"], &
1451 : description="Specifies the filename that contains the NEQUIP model.", &
1452 19028 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1453 9514 : CALL section_add_keyword(section, keyword)
1454 9514 : CALL keyword_release(keyword)
1455 :
1456 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
1457 : description="Units of coordinates in the NEQUIP model.pth file. "// &
1458 : "The units of positions, energies and forces must be self-consistent: "// &
1459 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1460 9514 : usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1461 9514 : CALL section_add_keyword(section, keyword)
1462 9514 : CALL keyword_release(keyword)
1463 :
1464 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
1465 : description="Units of energy in the NEQUIP model.pth file. "// &
1466 : "The units of positions, energies and forces must be self-consistent: "// &
1467 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1468 9514 : usage="UNIT_ENERGY hartree", default_c_val="eV")
1469 9514 : CALL section_add_keyword(section, keyword)
1470 9514 : CALL keyword_release(keyword)
1471 :
1472 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
1473 : description="Units of the forces in the NEQUIP model.pth file. "// &
1474 : "The units of positions, energies and forces must be self-consistent: "// &
1475 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1476 9514 : usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1477 9514 : CALL section_add_keyword(section, keyword)
1478 9514 : CALL keyword_release(keyword)
1479 :
1480 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
1481 : description="Units of the cell vectors in the NEQUIP model.pth file. "// &
1482 : "The units of positions, energies and forces must be self-consistent: "// &
1483 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1484 9514 : usage="UNIT_CELL angstrom", default_c_val="angstrom")
1485 9514 : CALL section_add_keyword(section, keyword)
1486 9514 : CALL keyword_release(keyword)
1487 :
1488 9514 : END SUBROUTINE create_NEQUIP_section
1489 :
1490 : ! **************************************************************************************************
1491 : !> \brief This section specifies the input parameters for ALLEGRO potential type
1492 : !> \param section the section to create
1493 : !> \author teo
1494 : ! **************************************************************************************************
1495 9514 : SUBROUTINE create_ALLEGRO_section(section)
1496 : TYPE(section_type), POINTER :: section
1497 :
1498 : TYPE(keyword_type), POINTER :: keyword
1499 :
1500 9514 : CPASSERT(.NOT. ASSOCIATED(section))
1501 : CALL section_create(section, __LOCATION__, name="ALLEGRO", &
1502 : description="This section specifies the input parameters for ALLEGRO potential type "// &
1503 : "based on equivariant neural network potentials. Starting from the NequIP 0.6.0, "// &
1504 : "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1505 : "regardless of whether the model has been trained on the stress. "// &
1506 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1507 19028 : citations=[Musaelian2023], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1508 :
1509 9514 : NULLIFY (keyword)
1510 :
1511 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1512 : description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
1513 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1514 : "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1515 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1516 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1517 9514 : n_var=-1)
1518 9514 : CALL section_add_keyword(section, keyword)
1519 9514 : CALL keyword_release(keyword)
1520 :
1521 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1522 : variants=["PARMFILE"], &
1523 : description="Specifies the filename that contains the ALLEGRO model.", &
1524 19028 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1525 9514 : CALL section_add_keyword(section, keyword)
1526 9514 : CALL keyword_release(keyword)
1527 :
1528 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
1529 : description="Units of coordinates in the ALLEGRO model.pth file. "// &
1530 : "The units of positions, energies and forces must be self-consistent: "// &
1531 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1532 9514 : usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1533 9514 : CALL section_add_keyword(section, keyword)
1534 9514 : CALL keyword_release(keyword)
1535 :
1536 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
1537 : description="Units of energy in the ALLEGRO model.pth file. "// &
1538 : "The units of positions, energies and forces must be self-consistent: "// &
1539 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1540 9514 : usage="UNIT_ENERGY hartree", default_c_val="eV")
1541 9514 : CALL section_add_keyword(section, keyword)
1542 9514 : CALL keyword_release(keyword)
1543 :
1544 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
1545 : description="Units of the forces in the ALLEGRO model.pth file. "// &
1546 : "The units of positions, energies and forces must be self-consistent: "// &
1547 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1548 9514 : usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1549 9514 : CALL section_add_keyword(section, keyword)
1550 9514 : CALL keyword_release(keyword)
1551 :
1552 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
1553 : description="Units of the cell vectors in the ALLEGRO model.pth file. "// &
1554 : "The units of positions, energies and forces must be self-consistent: "// &
1555 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1556 9514 : usage="UNIT_CELL angstrom", default_c_val="angstrom")
1557 9514 : CALL section_add_keyword(section, keyword)
1558 9514 : CALL keyword_release(keyword)
1559 :
1560 9514 : END SUBROUTINE create_ALLEGRO_section
1561 :
1562 : ! **************************************************************************************************
1563 : !> \brief This section specifies the input parameters for ACE potential type
1564 : !> \param section the section to create
1565 : !> \author
1566 : ! **************************************************************************************************
1567 9514 : SUBROUTINE create_ACE_section(section)
1568 : TYPE(section_type), POINTER :: section
1569 :
1570 : TYPE(keyword_type), POINTER :: keyword
1571 :
1572 : CALL section_create(section, __LOCATION__, name="ACE", &
1573 : description="This section specifies the input parameters for Atomic Cluster Expansion type. "// &
1574 : "Mainly intended for accurate representation of "// &
1575 : "potential energy surfaces. "// &
1576 : "Requires linking with ACE library from "// &
1577 : "<a href=""https://github.com/ICAMS/lammps-user-pace"" "// &
1578 : "target=""_blank"">https://github.com/ICAMS/lammps-user-pace</a> .", &
1579 : citations=[Drautz2019, Lysogorskiy2021, Bochkarev2024], &
1580 38056 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1581 9514 : NULLIFY (keyword)
1582 :
1583 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1584 : description="Defines the atomic species. "// &
1585 : "Provide a list of each element, "// &
1586 : "making sure that the mapping from the ATOMS list to ACE atom types is correct.", &
1587 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1588 9514 : n_var=-1)
1589 9514 : CALL section_add_keyword(section, keyword)
1590 9514 : CALL keyword_release(keyword)
1591 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1592 : variants=["PARMFILE"], &
1593 : description="Specifies the filename that contains the ACE potential parameters.", &
1594 19028 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml")
1595 9514 : CALL section_add_keyword(section, keyword)
1596 9514 : CALL keyword_release(keyword)
1597 9514 : END SUBROUTINE create_ACE_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 9514 : 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 28542 : citations=[Wang2018, Zeng2023], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1617 9514 : 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 9514 : n_var=-1)
1624 9514 : CALL section_add_keyword(section, keyword)
1625 9514 : 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 19028 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1630 9514 : CALL section_add_keyword(section, keyword)
1631 9514 : 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 9514 : n_var=-1)
1639 9514 : CALL section_add_keyword(section, keyword)
1640 9514 : CALL keyword_release(keyword)
1641 9514 : 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 38056 : SUBROUTINE create_LJ_section(section)
1649 : TYPE(section_type), POINTER :: section
1650 :
1651 : TYPE(keyword_type), POINTER :: keyword
1652 :
1653 38056 : 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 38056 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1658 :
1659 38056 : 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 38056 : n_var=2)
1665 38056 : CALL section_add_keyword(section, keyword)
1666 38056 : 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 38056 : n_var=1, unit_str="K_e")
1672 38056 : CALL section_add_keyword(section, keyword)
1673 38056 : 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 38056 : n_var=1, unit_str="angstrom")
1679 38056 : CALL section_add_keyword(section, keyword)
1680 38056 : 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 38056 : unit_str="angstrom")
1687 38056 : CALL section_add_keyword(section, keyword)
1688 38056 : 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 38056 : type_of_var=real_t, unit_str="angstrom")
1694 38056 : CALL section_add_keyword(section, keyword)
1695 38056 : 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 38056 : type_of_var=real_t, unit_str="angstrom")
1701 38056 : CALL section_add_keyword(section, keyword)
1702 38056 : CALL keyword_release(keyword)
1703 :
1704 38056 : 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 38056 : SUBROUTINE create_Williams_section(section)
1712 : TYPE(section_type), POINTER :: section
1713 :
1714 : TYPE(keyword_type), POINTER :: keyword
1715 :
1716 38056 : 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 38056 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1721 :
1722 38056 : 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 38056 : n_var=2)
1728 38056 : CALL section_add_keyword(section, keyword)
1729 38056 : 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 38056 : n_var=1, unit_str="K_e")
1735 38056 : CALL section_add_keyword(section, keyword)
1736 38056 : 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 38056 : n_var=1, unit_str="angstrom^-1")
1742 38056 : CALL section_add_keyword(section, keyword)
1743 38056 : 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 38056 : n_var=1, unit_str="K_e*angstrom^6")
1749 38056 : CALL section_add_keyword(section, keyword)
1750 38056 : 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 38056 : unit_str="angstrom")
1757 38056 : CALL section_add_keyword(section, keyword)
1758 38056 : 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 38056 : type_of_var=real_t, unit_str="angstrom")
1764 38056 : CALL section_add_keyword(section, keyword)
1765 38056 : 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 38056 : type_of_var=real_t, unit_str="angstrom")
1771 38056 : CALL section_add_keyword(section, keyword)
1772 38056 : CALL keyword_release(keyword)
1773 :
1774 38056 : 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 38056 : SUBROUTINE create_Goodwin_section(section)
1782 : TYPE(section_type), POINTER :: section
1783 :
1784 : TYPE(keyword_type), POINTER :: keyword
1785 :
1786 38056 : 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 38056 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1791 :
1792 38056 : 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 38056 : n_var=2)
1797 38056 : CALL section_add_keyword(section, keyword)
1798 38056 : 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 38056 : n_var=1, unit_str="K_e")
1804 38056 : CALL section_add_keyword(section, keyword)
1805 38056 : 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 38056 : n_var=1, unit_str="angstrom")
1811 38056 : CALL section_add_keyword(section, keyword)
1812 38056 : 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 38056 : n_var=1, unit_str="angstrom")
1818 38056 : CALL section_add_keyword(section, keyword)
1819 38056 : 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 38056 : n_var=1)
1825 38056 : CALL section_add_keyword(section, keyword)
1826 38056 : 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 38056 : n_var=1)
1832 38056 : CALL section_add_keyword(section, keyword)
1833 38056 : 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 38056 : unit_str="angstrom")
1840 38056 : CALL section_add_keyword(section, keyword)
1841 38056 : 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 38056 : type_of_var=real_t, unit_str="angstrom")
1847 38056 : CALL section_add_keyword(section, keyword)
1848 38056 : 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 38056 : type_of_var=real_t, unit_str="angstrom")
1854 38056 : CALL section_add_keyword(section, keyword)
1855 38056 : CALL keyword_release(keyword)
1856 :
1857 38056 : 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 9514 : SUBROUTINE create_ipbv_section(section)
1865 : TYPE(section_type), POINTER :: section
1866 :
1867 : TYPE(keyword_type), POINTER :: keyword
1868 :
1869 9514 : 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 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1874 :
1875 9514 : 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 9514 : n_var=2)
1881 9514 : CALL section_add_keyword(section, keyword)
1882 9514 : 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 9514 : unit_str="angstrom")
1889 9514 : CALL section_add_keyword(section, keyword)
1890 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
1896 9514 : CALL section_add_keyword(section, keyword)
1897 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
1903 9514 : CALL section_add_keyword(section, keyword)
1904 9514 : CALL keyword_release(keyword)
1905 :
1906 9514 : 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 9514 : SUBROUTINE create_BMHFT_section(section)
1914 : TYPE(section_type), POINTER :: section
1915 :
1916 : TYPE(keyword_type), POINTER :: keyword
1917 :
1918 9514 : 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 28542 : citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.)
1924 :
1925 9514 : 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 9514 : n_var=2)
1931 9514 : CALL section_add_keyword(section, keyword)
1932 9514 : 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="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1938 9514 : n_var=2)
1939 9514 : CALL section_add_keyword(section, keyword)
1940 9514 : 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 9514 : unit_str="angstrom")
1946 9514 : CALL section_add_keyword(section, keyword)
1947 9514 : 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 9514 : n_var=1, unit_str="hartree")
1953 9514 : CALL section_add_keyword(section, keyword)
1954 9514 : 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 9514 : n_var=1, unit_str="angstrom^-1")
1960 9514 : CALL section_add_keyword(section, keyword)
1961 9514 : 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 9514 : n_var=1, unit_str="hartree*angstrom^6")
1967 9514 : CALL section_add_keyword(section, keyword)
1968 9514 : 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 9514 : n_var=1, unit_str="hartree*angstrom^8")
1974 9514 : CALL section_add_keyword(section, keyword)
1975 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
1981 9514 : CALL section_add_keyword(section, keyword)
1982 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
1988 9514 : CALL section_add_keyword(section, keyword)
1989 9514 : CALL keyword_release(keyword)
1990 :
1991 9514 : 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 9514 : SUBROUTINE create_BMHFTD_section(section)
2001 : TYPE(section_type), POINTER :: section
2002 :
2003 : TYPE(keyword_type), POINTER :: keyword
2004 :
2005 9514 : 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 28542 : citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2012 :
2013 9514 : 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 9514 : n_var=2)
2019 9514 : CALL section_add_keyword(section, keyword)
2020 9514 : 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="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2026 9514 : n_var=2)
2027 9514 : CALL section_add_keyword(section, keyword)
2028 9514 : 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 9514 : unit_str="angstrom")
2034 9514 : CALL section_add_keyword(section, keyword)
2035 9514 : 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 9514 : n_var=1, unit_str="hartree")
2041 9514 : CALL section_add_keyword(section, keyword)
2042 9514 : 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 9514 : n_var=1, unit_str="angstrom^-1")
2048 9514 : CALL section_add_keyword(section, keyword)
2049 9514 : 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 9514 : n_var=1, unit_str="hartree*angstrom^6")
2055 9514 : CALL section_add_keyword(section, keyword)
2056 9514 : 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 9514 : n_var=1, unit_str="hartree*angstrom^8")
2062 9514 : CALL section_add_keyword(section, keyword)
2063 9514 : 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 9514 : n_var=-1, unit_str="angstrom^-1")
2071 9514 : CALL section_add_keyword(section, keyword)
2072 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
2078 9514 : CALL section_add_keyword(section, keyword)
2079 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
2085 9514 : CALL section_add_keyword(section, keyword)
2086 9514 : CALL keyword_release(keyword)
2087 :
2088 9514 : 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 9514 : SUBROUTINE create_Buck4r_section(section)
2096 : TYPE(section_type), POINTER :: section
2097 :
2098 : TYPE(keyword_type), POINTER :: keyword
2099 :
2100 9514 : 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 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2111 :
2112 9514 : 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 9514 : n_var=2)
2118 9514 : CALL section_add_keyword(section, keyword)
2119 9514 : 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 9514 : n_var=1, unit_str="K_e")
2125 9514 : CALL section_add_keyword(section, keyword)
2126 9514 : 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 9514 : n_var=1, unit_str="angstrom^-1")
2132 9514 : CALL section_add_keyword(section, keyword)
2133 9514 : 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 9514 : n_var=1, unit_str="K_e*angstrom^6")
2139 9514 : CALL section_add_keyword(section, keyword)
2140 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2146 9514 : CALL section_add_keyword(section, keyword)
2147 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2153 9514 : CALL section_add_keyword(section, keyword)
2154 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2160 9514 : CALL section_add_keyword(section, keyword)
2161 9514 : 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 9514 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2168 9514 : CALL section_add_keyword(section, keyword)
2169 9514 : 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="POLY2 C1 C2 C3 ..", &
2175 9514 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2176 9514 : CALL section_add_keyword(section, keyword)
2177 9514 : 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 9514 : unit_str="angstrom")
2184 9514 : CALL section_add_keyword(section, keyword)
2185 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
2191 9514 : CALL section_add_keyword(section, keyword)
2192 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
2198 9514 : CALL section_add_keyword(section, keyword)
2199 9514 : CALL keyword_release(keyword)
2200 :
2201 9514 : 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 9514 : SUBROUTINE create_Buckmorse_section(section)
2209 : TYPE(section_type), POINTER :: section
2210 :
2211 : TYPE(keyword_type), POINTER :: keyword
2212 :
2213 9514 : 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 19028 : citations=[Yamada2000], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2220 :
2221 9514 : 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 9514 : n_var=2)
2227 9514 : CALL section_add_keyword(section, keyword)
2228 9514 : 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 9514 : n_var=1, unit_str="K_e*angstrom^-1")
2234 9514 : CALL section_add_keyword(section, keyword)
2235 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2241 9514 : CALL section_add_keyword(section, keyword)
2242 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2248 9514 : CALL section_add_keyword(section, keyword)
2249 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2255 9514 : CALL section_add_keyword(section, keyword)
2256 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2262 9514 : CALL section_add_keyword(section, keyword)
2263 9514 : 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 9514 : n_var=1, unit_str="K_e*angstrom^6")
2269 9514 : CALL section_add_keyword(section, keyword)
2270 9514 : 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 9514 : n_var=1, unit_str="K_e")
2276 9514 : CALL section_add_keyword(section, keyword)
2277 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2283 9514 : CALL section_add_keyword(section, keyword)
2284 9514 : 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 9514 : n_var=1, unit_str="angstrom^-1")
2290 9514 : CALL section_add_keyword(section, keyword)
2291 9514 : 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 9514 : unit_str="angstrom")
2298 9514 : CALL section_add_keyword(section, keyword)
2299 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
2305 9514 : CALL section_add_keyword(section, keyword)
2306 9514 : 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 9514 : type_of_var=real_t, unit_str="angstrom")
2312 9514 : CALL section_add_keyword(section, keyword)
2313 9514 : CALL keyword_release(keyword)
2314 :
2315 9514 : 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 9514 : SUBROUTINE create_Tersoff_section(section)
2323 : TYPE(section_type), POINTER :: section
2324 :
2325 : TYPE(keyword_type), POINTER :: keyword
2326 :
2327 9514 : 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 19028 : citations=[Tersoff1988], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2331 :
2332 9514 : 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 9514 : n_var=2)
2338 9514 : CALL section_add_keyword(section, keyword)
2339 9514 : 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 9514 : n_var=1, unit_str="eV")
2347 9514 : CALL section_add_keyword(section, keyword)
2348 9514 : 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 9514 : n_var=1, unit_str="eV")
2356 9514 : CALL section_add_keyword(section, keyword)
2357 9514 : 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 9514 : n_var=1, unit_str="angstrom^-1")
2365 9514 : CALL section_add_keyword(section, keyword)
2366 9514 : 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 9514 : n_var=1, unit_str="angstrom^-1")
2374 9514 : CALL section_add_keyword(section, keyword)
2375 9514 : 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 9514 : n_var=1)
2382 9514 : CALL section_add_keyword(section, keyword)
2383 9514 : 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 9514 : n_var=1, unit_str="")
2390 9514 : CALL section_add_keyword(section, keyword)
2391 9514 : 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 9514 : n_var=1, unit_str="")
2398 9514 : CALL section_add_keyword(section, keyword)
2399 9514 : 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 9514 : n_var=1, unit_str="")
2406 9514 : CALL section_add_keyword(section, keyword)
2407 9514 : 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 9514 : n_var=1, unit_str="")
2414 9514 : CALL section_add_keyword(section, keyword)
2415 9514 : 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 9514 : n_var=1, unit_str="")
2422 9514 : CALL section_add_keyword(section, keyword)
2423 9514 : 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 9514 : n_var=1, unit_str="angstrom^-1")
2431 9514 : CALL section_add_keyword(section, keyword)
2432 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2440 9514 : CALL section_add_keyword(section, keyword)
2441 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2449 9514 : CALL section_add_keyword(section, keyword)
2450 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2460 9514 : CALL section_add_keyword(section, keyword)
2461 9514 : CALL keyword_release(keyword)
2462 :
2463 9514 : 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 9514 : SUBROUTINE create_Siepmann_section(section)
2472 : TYPE(section_type), POINTER :: section
2473 :
2474 : TYPE(keyword_type), POINTER :: keyword
2475 :
2476 9514 : 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 19028 : citations=[Siepmann1995], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2485 :
2486 9514 : 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 9514 : n_var=2)
2492 9514 : CALL section_add_keyword(section, keyword)
2493 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2501 9514 : CALL section_add_keyword(section, keyword)
2502 9514 : 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 9514 : n_var=1, unit_str="internal_cp2k")
2510 9514 : CALL section_add_keyword(section, keyword)
2511 9514 : 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 9514 : n_var=1, unit_str="internal_cp2k")
2519 9514 : CALL section_add_keyword(section, keyword)
2520 9514 : CALL keyword_release(keyword)
2521 :
2522 : CALL keyword_create(keyword, __LOCATION__, name="F", &
2523 : description="Defines the F parameter of Siepmann potential", &
2524 : usage="F {real}", type_of_var=real_t, &
2525 9514 : default_r_val=13.3_dp, n_var=1)
2526 9514 : CALL section_add_keyword(section, keyword)
2527 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1)
2533 9514 : CALL section_add_keyword(section, keyword)
2534 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2542 9514 : CALL section_add_keyword(section, keyword)
2543 9514 : 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 9514 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2556 9514 : CALL section_add_keyword(section, keyword)
2557 9514 : 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 9514 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2568 9514 : CALL section_add_keyword(section, keyword)
2569 9514 : 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_O_FORMATION .TRUE.", &
2581 9514 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2582 9514 : CALL section_add_keyword(section, keyword)
2583 9514 : CALL keyword_release(keyword)
2584 :
2585 9514 : 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 9514 : 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 9514 : CPASSERT(.NOT. ASSOCIATED(section))
2600 : CALL section_create(section, __LOCATION__, name="GAL19", &
2601 : description="Implementation of the GAL19 forcefield, see associated paper", &
2602 19028 : citations=[Clabaut2020], n_keywords=1, n_subsections=1, repeats=.TRUE.)
2603 :
2604 9514 : 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 9514 : n_var=2)
2610 9514 : CALL section_add_keyword(section, keyword)
2611 9514 : 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 9514 : n_var=2)
2617 9514 : CALL section_add_keyword(section, keyword)
2618 9514 : 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 9514 : n_var=1, unit_str="kcalmol")
2626 9514 : CALL section_add_keyword(section, keyword)
2627 9514 : 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 9514 : n_var=1, unit_str="angstrom^-2")
2635 9514 : CALL section_add_keyword(section, keyword)
2636 9514 : 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 9514 : n_var=1, unit_str="angstrom^-2")
2644 9514 : CALL section_add_keyword(section, keyword)
2645 9514 : 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 9514 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2653 9514 : CALL section_add_keyword(section, keyword)
2654 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2660 9514 : CALL section_add_keyword(section, keyword)
2661 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2667 9514 : CALL section_add_keyword(section, keyword)
2668 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2674 9514 : CALL section_add_keyword(section, keyword)
2675 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2681 9514 : CALL section_add_keyword(section, keyword)
2682 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2688 9514 : CALL section_add_keyword(section, keyword)
2689 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2695 9514 : CALL section_add_keyword(section, keyword)
2696 9514 : 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 9514 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2702 9514 : CALL section_add_keyword(section, keyword)
2703 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2711 9514 : CALL section_add_keyword(section, keyword)
2712 9514 : 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 9514 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2717 9514 : CALL section_add_keyword(section, keyword)
2718 9514 : CALL keyword_release(keyword)
2719 9514 : CALL create_GCN_section(subsection)
2720 9514 : CALL section_add_subsection(section, subsection)
2721 9514 : CALL section_release(subsection)
2722 :
2723 9514 : 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 9514 : 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 9514 : CPASSERT(.NOT. ASSOCIATED(section))
2738 : CALL section_create(section, __LOCATION__, name="GAL21", &
2739 : description="Implementation of the GAL21 forcefield, see associated paper", &
2740 19028 : citations=[Clabaut2021], n_keywords=1, n_subsections=1, repeats=.TRUE.)
2741 :
2742 9514 : 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 9514 : n_var=2)
2748 9514 : CALL section_add_keyword(section, keyword)
2749 9514 : 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 9514 : n_var=2)
2755 9514 : CALL section_add_keyword(section, keyword)
2756 9514 : 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 9514 : n_var=3, unit_str="kcalmol")
2762 9514 : CALL section_add_keyword(section, keyword)
2763 9514 : 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 9514 : n_var=2, unit_str="angstrom^-2")
2769 9514 : CALL section_add_keyword(section, keyword)
2770 9514 : 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 9514 : n_var=2, unit_str="angstrom^-2")
2776 9514 : CALL section_add_keyword(section, keyword)
2777 9514 : 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 9514 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2785 9514 : CALL section_add_keyword(section, keyword)
2786 9514 : 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 9514 : n_var=3, unit_str="kcalmol")
2792 9514 : CALL section_add_keyword(section, keyword)
2793 9514 : 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 9514 : n_var=3, unit_str="kcalmol")
2799 9514 : CALL section_add_keyword(section, keyword)
2800 9514 : 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 9514 : n_var=3, unit_str="kcalmol")
2806 9514 : CALL section_add_keyword(section, keyword)
2807 9514 : 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 9514 : n_var=3, unit_str="kcalmol")
2813 9514 : CALL section_add_keyword(section, keyword)
2814 9514 : 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 9514 : n_var=2, unit_str="kcalmol")
2820 9514 : CALL section_add_keyword(section, keyword)
2821 9514 : 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 9514 : n_var=2, unit_str="angstrom^-1")
2827 9514 : CALL section_add_keyword(section, keyword)
2828 9514 : 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 9514 : n_var=1, unit_str="angstrom^6*kcalmol")
2834 9514 : CALL section_add_keyword(section, keyword)
2835 9514 : 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 9514 : n_var=2, unit_str="kcalmol")
2841 9514 : CALL section_add_keyword(section, keyword)
2842 9514 : 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 9514 : n_var=2, unit_str="angstrom^-1")
2848 9514 : CALL section_add_keyword(section, keyword)
2849 9514 : 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 9514 : n_var=1, unit_str="angstrom")
2857 9514 : CALL section_add_keyword(section, keyword)
2858 9514 : 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 9514 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2864 9514 : CALL section_add_keyword(section, keyword)
2865 9514 : CALL keyword_release(keyword)
2866 :
2867 9514 : CALL create_GCN_section(subsection)
2868 9514 : CALL section_add_subsection(section, subsection)
2869 9514 : CALL section_release(subsection)
2870 :
2871 9514 : 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 9514 : SUBROUTINE create_TABPOT_section(section)
2879 :
2880 : TYPE(section_type), POINTER :: section
2881 :
2882 : TYPE(keyword_type), POINTER :: keyword
2883 :
2884 9514 : 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 9514 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2889 :
2890 9514 : 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 9514 : n_var=2)
2895 9514 : CALL section_add_keyword(section, keyword)
2896 9514 : 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 19028 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2906 9514 : CALL section_add_keyword(section, keyword)
2907 9514 : CALL keyword_release(keyword)
2908 :
2909 9514 : 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 19028 : SUBROUTINE create_GCN_section(section)
2918 : TYPE(section_type), POINTER :: section
2919 :
2920 : TYPE(keyword_type), POINTER :: keyword
2921 :
2922 19028 : 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 19028 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2927 :
2928 19028 : 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 19028 : default_r_val=0.0_dp, type_of_var=real_t)
2933 19028 : CALL section_add_keyword(section, keyword)
2934 19028 : CALL keyword_release(keyword)
2935 :
2936 19028 : 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 104906 : 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 104906 : 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 104906 : print_level=print_level, filename="__STD_OUT__")
2958 :
2959 104906 : 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 104906 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2968 104906 : CALL section_add_keyword(print_key, keyword)
2969 104906 : 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 104906 : default_i_val=use_mom_ref_zero)
2985 104906 : CALL section_add_keyword(print_key, keyword)
2986 104906 : 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 104906 : unit_str='bohr')
2996 104906 : CALL section_add_keyword(print_key, keyword)
2997 104906 : CALL keyword_release(keyword)
2998 104906 : END SUBROUTINE create_dipoles_section
2999 :
3000 : END MODULE input_cp2k_mm
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