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 input_constants, ONLY: use_mom_ref_coac,&
33 : use_mom_ref_com,&
34 : use_mom_ref_user,&
35 : use_mom_ref_zero
36 : USE input_cp2k_field, ONLY: create_per_efield_section
37 : USE input_cp2k_poisson, ONLY: create_poisson_section
38 : USE input_keyword_types, ONLY: keyword_create,&
39 : keyword_release,&
40 : keyword_type
41 : USE input_section_types, ONLY: section_add_keyword,&
42 : section_add_subsection,&
43 : section_create,&
44 : section_release,&
45 : section_type
46 : USE input_val_types, ONLY: char_t,&
47 : integer_t,&
48 : lchar_t,&
49 : real_t
50 : USE kinds, ONLY: default_string_length,&
51 : dp
52 : USE string_utilities, ONLY: newline,&
53 : s2a
54 : #include "./base/base_uses.f90"
55 :
56 : IMPLICIT NONE
57 : PRIVATE
58 :
59 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
60 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
61 :
62 : PUBLIC :: create_mm_section, create_dipoles_section
63 : PUBLIC :: create_NONBONDED14_section, create_LJ_section, create_Williams_section, &
64 : create_Goodwin_section, &
65 : create_GENPOT_section, create_TABPOT_section, create_neighbor_lists_section
66 : PUBLIC :: create_CHARGE_section
67 : !***
68 : CONTAINS
69 :
70 : ! **************************************************************************************************
71 : !> \brief Create the input section for FIST.. Come on.. Let's get woohooo
72 : !> \param section the section to create
73 : !> \author teo
74 : ! **************************************************************************************************
75 9296 : SUBROUTINE create_mm_section(section)
76 : TYPE(section_type), POINTER :: section
77 :
78 : TYPE(section_type), POINTER :: subsection
79 :
80 9296 : CPASSERT(.NOT. ASSOCIATED(section))
81 : CALL section_create(section, __LOCATION__, name="mm", &
82 : description="This section contains all information to run a MM calculation.", &
83 9296 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
84 :
85 9296 : NULLIFY (subsection)
86 :
87 9296 : CALL create_forcefield_section(subsection)
88 9296 : CALL section_add_subsection(section, subsection)
89 9296 : CALL section_release(subsection)
90 :
91 9296 : CALL create_neighbor_lists_section(subsection)
92 9296 : CALL section_add_subsection(section, subsection)
93 9296 : CALL section_release(subsection)
94 :
95 9296 : CALL create_poisson_section(subsection)
96 9296 : CALL section_add_subsection(section, subsection)
97 9296 : CALL section_release(subsection)
98 :
99 9296 : CALL create_per_efield_section(subsection)
100 9296 : CALL section_add_subsection(section, subsection)
101 9296 : CALL section_release(subsection)
102 :
103 9296 : CALL create_print_mm_section(subsection)
104 9296 : CALL section_add_subsection(section, subsection)
105 9296 : CALL section_release(subsection)
106 :
107 9296 : END SUBROUTINE create_mm_section
108 :
109 : ! **************************************************************************************************
110 : !> \brief Create the print mm section
111 : !> \param section the section to create
112 : !> \author teo
113 : ! **************************************************************************************************
114 9296 : SUBROUTINE create_print_mm_section(section)
115 : TYPE(section_type), POINTER :: section
116 :
117 : TYPE(keyword_type), POINTER :: keyword
118 : TYPE(section_type), POINTER :: print_key
119 :
120 9296 : CPASSERT(.NOT. ASSOCIATED(section))
121 : CALL section_create(section, __LOCATION__, name="print", &
122 : description="Section of possible print options in MM code.", &
123 9296 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
124 :
125 9296 : NULLIFY (print_key, keyword)
126 :
127 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
128 : description="Controls the printing of derivatives.", &
129 9296 : print_level=high_print_level, filename="__STD_OUT__")
130 9296 : CALL section_add_subsection(section, print_key)
131 9296 : CALL section_release(print_key)
132 :
133 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EWALD_INFO", &
134 : description="Controls the printing of Ewald energy components during the "// &
135 : "evaluation of the electrostatics.", &
136 9296 : print_level=high_print_level, filename="__STD_OUT__")
137 9296 : CALL section_add_subsection(section, print_key)
138 9296 : CALL section_release(print_key)
139 :
140 9296 : CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
141 9296 : CALL section_add_subsection(section, print_key)
142 9296 : CALL section_release(print_key)
143 :
144 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
145 : description="Activates the printing of the neighbor lists.", &
146 9296 : print_level=high_print_level, filename="", unit_str="angstrom")
147 9296 : CALL section_add_subsection(section, print_key)
148 9296 : CALL section_release(print_key)
149 :
150 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ITER_INFO", &
151 : description="Activates the printing of iteration info during the self-consistent "// &
152 : "calculation of a polarizable forcefield.", &
153 9296 : print_level=medium_print_level, filename="__STD_OUT__")
154 9296 : CALL section_add_subsection(section, print_key)
155 9296 : CALL section_release(print_key)
156 :
157 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
158 : description="Activates the printing of the subcells used for the "// &
159 : "generation of neighbor lists.", &
160 9296 : print_level=high_print_level, filename="__STD_OUT__")
161 9296 : CALL section_add_subsection(section, print_key)
162 9296 : CALL section_release(print_key)
163 :
164 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
165 : description="Controls the printing of the banner of the MM program", &
166 9296 : print_level=silent_print_level, filename="__STD_OUT__")
167 9296 : CALL section_add_subsection(section, print_key)
168 9296 : CALL section_release(print_key)
169 :
170 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
171 : description="Controls the printing of information regarding the run.", &
172 9296 : print_level=low_print_level, filename="__STD_OUT__")
173 9296 : CALL section_add_subsection(section, print_key)
174 9296 : CALL section_release(print_key)
175 :
176 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_PARAMETER_FILE", description= &
177 : "Controls the printing of Force Field parameter file", &
178 9296 : print_level=debug_print_level + 1, filename="", common_iter_levels=2)
179 9296 : CALL section_add_subsection(section, print_key)
180 9296 : CALL section_release(print_key)
181 :
182 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_INFO", description= &
183 : "Controls the printing of information in the forcefield settings", &
184 9296 : print_level=high_print_level, filename="__STD_OUT__")
185 :
186 : CALL keyword_create(keyword, __LOCATION__, name="spline_info", &
187 : description="if the printkey is active prints information regarding the splines"// &
188 : " used in the nonbonded interactions", &
189 9296 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
190 9296 : CALL section_add_keyword(print_key, keyword)
191 9296 : CALL keyword_release(keyword)
192 :
193 : CALL keyword_create(keyword, __LOCATION__, name="spline_data", &
194 : description="if the printkey is active prints on separated files the splined function"// &
195 : " together with the reference one. Useful to check the spline behavior.", &
196 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
197 9296 : CALL section_add_keyword(print_key, keyword)
198 9296 : CALL keyword_release(keyword)
199 :
200 9296 : CALL section_add_subsection(section, print_key)
201 9296 : CALL section_release(print_key)
202 :
203 9296 : END SUBROUTINE create_print_mm_section
204 :
205 : ! **************************************************************************************************
206 : !> \brief Create the forcefield section. This section is useful to set up the
207 : !> proper force_field for FIST calculations
208 : !> \param section the section to create
209 : !> \author teo
210 : ! **************************************************************************************************
211 9296 : SUBROUTINE create_forcefield_section(section)
212 : TYPE(section_type), POINTER :: section
213 :
214 : TYPE(keyword_type), POINTER :: keyword
215 : TYPE(section_type), POINTER :: subsection
216 :
217 9296 : CPASSERT(.NOT. ASSOCIATED(section))
218 : CALL section_create(section, __LOCATION__, name="FORCEFIELD", &
219 : description="Section specifying information regarding how to set up properly"// &
220 : " a force_field for the classical calculations.", &
221 9296 : n_keywords=2, n_subsections=2, repeats=.FALSE.)
222 :
223 9296 : NULLIFY (subsection, keyword)
224 :
225 : CALL keyword_create( &
226 : keyword, __LOCATION__, name="PARMTYPE", &
227 : description="Define the kind of torsion potential", &
228 : usage="PARMTYPE {OFF,CHM,G87,G96}", &
229 : enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
230 : enum_desc=s2a("Provides force field parameters through the input file", &
231 : "Provides force field parameters through an external file with CHARMM format", &
232 : "Provides force field parameters through an external file with GROMOS 87 format", &
233 : "Provides force field parameters through an external file with GROMOS 96 format", &
234 : "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
235 : enum_i_vals=[do_ff_undef, &
236 : do_ff_charmm, &
237 : do_ff_g87, &
238 : do_ff_g96, &
239 : do_ff_amber], &
240 9296 : default_i_val=do_ff_undef)
241 9296 : CALL section_add_keyword(section, keyword)
242 9296 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
245 : description="Specifies the filename that contains the parameters of the FF.", &
246 9296 : usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
247 9296 : CALL section_add_keyword(section, keyword)
248 9296 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, name="VDW_SCALE14", &
251 : description="Scaling factor for the VDW 1-4 ", &
252 9296 : usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
253 9296 : CALL section_add_keyword(section, keyword)
254 9296 : CALL keyword_release(keyword)
255 :
256 : CALL keyword_create(keyword, __LOCATION__, name="EI_SCALE14", &
257 : description="Scaling factor for the electrostatics 1-4 ", &
258 9296 : usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
259 9296 : CALL section_add_keyword(section, keyword)
260 9296 : CALL keyword_release(keyword)
261 :
262 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_CUTOFF", &
263 : description="Add a constant energy shift to the real-space "// &
264 : "non-bonding interactions (both Van der Waals and "// &
265 : "electrostatic) such that the energy at the cutoff radius is "// &
266 : "zero. This makes the non-bonding interactions continuous at "// &
267 : "the cutoff.", &
268 9296 : usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.TRUE.)
269 9296 : CALL section_add_keyword(section, keyword)
270 9296 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, name="DO_NONBONDED", &
273 : description="Controls the computation of all the real-space "// &
274 : "(short-range) nonbonded interactions. This also "// &
275 : "includes the real-space corrections for excluded "// &
276 : "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
277 : "to F, the neighborlists are not created and all "// &
278 : "interactions that depend on them are not computed.", &
279 9296 : usage="DO_NONBONDED T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
280 9296 : CALL section_add_keyword(section, keyword)
281 9296 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, name="DO_ELECTROSTATICS", &
284 : description="Controls the computation of all the real-space "// &
285 : "(short-range) electrostatics interactions. This does not "// &
286 : "affect the QM/MM electrostatic coupling when turned off.", &
287 9296 : usage="DO_ELECTROSTATICS T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
288 9296 : CALL section_add_keyword(section, keyword)
289 9296 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
292 : description="Do not abort when critical force-field parameters "// &
293 : "are missing. CP2K will run as if the terms containing the "// &
294 : "missing parameters are zero.", &
295 : usage="IGNORE_MISSING_CRITICAL_PARAMS .TRUE.", default_l_val=.FALSE., &
296 9296 : lone_keyword_l_val=.TRUE.)
297 9296 : CALL section_add_keyword(section, keyword)
298 9296 : CALL keyword_release(keyword)
299 :
300 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_POTENTIAL", &
301 : description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
302 : " sum of different kinds of potential. Useful for piecewise defined potentials.", &
303 9296 : usage="MULTIPLE_POTENTIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
304 9296 : CALL section_add_keyword(section, keyword)
305 9296 : CALL keyword_release(keyword)
306 : !Universal scattering potential at very short distances
307 : CALL keyword_create(keyword, __LOCATION__, name="ZBL_SCATTERING", &
308 : description="A short range repulsive potential is added, to simulate "// &
309 : "collisions and scattering.", &
310 9296 : usage="ZBL_SCATTERING T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
311 9296 : CALL section_add_keyword(section, keyword)
312 9296 : CALL keyword_release(keyword)
313 :
314 : !
315 : ! subsections
316 : !
317 9296 : CALL create_SPLINE_section(subsection)
318 9296 : CALL section_add_subsection(section, subsection)
319 9296 : CALL section_release(subsection)
320 :
321 9296 : CALL create_NONBONDED_section(subsection)
322 9296 : CALL section_add_subsection(section, subsection)
323 9296 : CALL section_release(subsection)
324 :
325 9296 : CALL create_NONBONDED14_section(subsection)
326 9296 : CALL section_add_subsection(section, subsection)
327 9296 : CALL section_release(subsection)
328 :
329 9296 : CALL create_CHARGE_section(subsection)
330 9296 : CALL section_add_subsection(section, subsection)
331 9296 : CALL section_release(subsection)
332 :
333 9296 : CALL create_CHARGES_section(subsection)
334 9296 : CALL section_add_subsection(section, subsection)
335 9296 : CALL section_release(subsection)
336 :
337 9296 : CALL create_SHELL_section(subsection)
338 9296 : CALL section_add_subsection(section, subsection)
339 9296 : CALL section_release(subsection)
340 :
341 9296 : CALL create_BOND_section(subsection, "BOND")
342 9296 : CALL section_add_subsection(section, subsection)
343 9296 : CALL section_release(subsection)
344 :
345 9296 : CALL create_BEND_section(subsection)
346 9296 : CALL section_add_subsection(section, subsection)
347 9296 : CALL section_release(subsection)
348 :
349 9296 : CALL create_TORSION_section(subsection)
350 9296 : CALL section_add_subsection(section, subsection)
351 9296 : CALL section_release(subsection)
352 :
353 9296 : CALL create_IMPROPER_section(subsection)
354 9296 : CALL section_add_subsection(section, subsection)
355 9296 : CALL section_release(subsection)
356 :
357 9296 : CALL create_OPBEND_section(subsection)
358 9296 : CALL section_add_subsection(section, subsection)
359 9296 : CALL section_release(subsection)
360 :
361 9296 : CALL create_DIPOLE_section(subsection)
362 9296 : CALL section_add_subsection(section, subsection)
363 9296 : CALL section_release(subsection)
364 :
365 9296 : CALL create_QUADRUPOLE_section(subsection)
366 9296 : CALL section_add_subsection(section, subsection)
367 9296 : CALL section_release(subsection)
368 :
369 9296 : END SUBROUTINE create_forcefield_section
370 :
371 : ! **************************************************************************************************
372 : !> \brief This section specifies the parameters for the splines
373 : !> \param section the section to create
374 : !> \author teo
375 : ! **************************************************************************************************
376 9296 : SUBROUTINE create_SPLINE_section(section)
377 : TYPE(section_type), POINTER :: section
378 :
379 : TYPE(keyword_type), POINTER :: keyword
380 :
381 9296 : CPASSERT(.NOT. ASSOCIATED(section))
382 : CALL section_create(section, __LOCATION__, name="SPLINE", &
383 : description="specifies parameters to set up the splines used in the"// &
384 : " nonboned interactions (both pair body potential and many body potential)", &
385 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
386 :
387 9296 : NULLIFY (keyword)
388 :
389 : CALL keyword_create(keyword, __LOCATION__, name="R0_NB", &
390 : description="Specify the minimum value of the distance interval "// &
391 : "that brackets the value of emax_spline.", &
392 : usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
393 : unit_str="bohr"), &
394 9296 : unit_str="angstrom")
395 9296 : CALL section_add_keyword(section, keyword)
396 9296 : CALL keyword_release(keyword)
397 :
398 : CALL keyword_create(keyword, __LOCATION__, name="RCUT_NB", &
399 : description="Cutoff radius for nonbonded interactions. This value overrides"// &
400 : " the value specified in the potential definition and is global for all potentials.", &
401 : usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
402 : unit_str="angstrom"), &
403 9296 : unit_str="angstrom")
404 9296 : CALL section_add_keyword(section, keyword)
405 9296 : CALL keyword_release(keyword)
406 :
407 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_SPLINE", &
408 : description="Specify the maximum value of the potential up to which"// &
409 : " splines will be constructed", &
410 : usage="EMAX_SPLINE <REAL>", &
411 9296 : default_r_val=0.5_dp, unit_str="hartree")
412 9296 : CALL section_add_keyword(section, keyword)
413 9296 : CALL keyword_release(keyword)
414 :
415 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_ACCURACY", &
416 : description="Specify the maximum value of energy used to check the accuracy"// &
417 : " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
418 : " generally do not satisfy the requested accuracy", &
419 9296 : usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
420 9296 : CALL section_add_keyword(section, keyword)
421 9296 : CALL keyword_release(keyword)
422 :
423 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SPLINE", &
424 : description="Specify the threshold for the choice of the number of"// &
425 : " points used in the splines (comparing the splined value with the"// &
426 : " analytically evaluated one)", &
427 9296 : usage="EPS_SPLINE <REAL>", default_r_val=1.0E-7_dp, unit_str="hartree")
428 9296 : CALL section_add_keyword(section, keyword)
429 9296 : CALL keyword_release(keyword)
430 :
431 : CALL keyword_create( &
432 : keyword, __LOCATION__, name="NPOINTS", &
433 : description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
434 9296 : usage="NPOINTS 1024", default_i_val=-1)
435 9296 : CALL section_add_keyword(section, keyword)
436 9296 : CALL keyword_release(keyword)
437 :
438 : CALL keyword_create(keyword, __LOCATION__, name="UNIQUE_SPLINE", &
439 : description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
440 : " of different optimal splines for each kind of potential", &
441 9296 : usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
442 9296 : CALL section_add_keyword(section, keyword)
443 9296 : CALL keyword_release(keyword)
444 :
445 9296 : END SUBROUTINE create_SPLINE_section
446 :
447 : ! **************************************************************************************************
448 : !> \brief This section specifies the torsion of the MM atoms
449 : !> \param section the section to create
450 : !> \author teo
451 : ! **************************************************************************************************
452 9296 : SUBROUTINE create_TORSION_section(section)
453 : TYPE(section_type), POINTER :: section
454 :
455 : TYPE(keyword_type), POINTER :: keyword
456 :
457 9296 : CPASSERT(.NOT. ASSOCIATED(section))
458 : CALL section_create(section, __LOCATION__, name="TORSION", &
459 : description="Specifies the torsion potential of the MM system.", &
460 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
461 :
462 9296 : NULLIFY (keyword)
463 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
464 : description="Defines the atomic kinds involved in the tors.", &
465 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
466 9296 : n_var=4)
467 9296 : CALL section_add_keyword(section, keyword)
468 9296 : CALL keyword_release(keyword)
469 :
470 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
471 : description="Define the kind of torsion potential", &
472 : usage="KIND CHARMM", &
473 : enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
474 : enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
475 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
476 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
477 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
478 : "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
479 : enum_i_vals=[do_ff_charmm, &
480 : do_ff_g87, &
481 : do_ff_g96, &
482 : do_ff_amber, &
483 : do_ff_opls], &
484 9296 : default_i_val=do_ff_charmm)
485 9296 : CALL section_add_keyword(section, keyword)
486 9296 : CALL keyword_release(keyword)
487 :
488 : CALL keyword_create(keyword, __LOCATION__, name="K", &
489 : description="Defines the force constant of the potential", &
490 : usage="K {real}", type_of_var=real_t, &
491 9296 : n_var=1, unit_str="hartree")
492 9296 : CALL section_add_keyword(section, keyword)
493 9296 : CALL keyword_release(keyword)
494 :
495 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
496 : description="Defines the phase of the potential.", &
497 : usage="PHI0 {real}", type_of_var=real_t, &
498 9296 : n_var=1, unit_str="rad", default_r_val=0.0_dp)
499 9296 : CALL section_add_keyword(section, keyword)
500 9296 : CALL keyword_release(keyword)
501 :
502 : CALL keyword_create(keyword, __LOCATION__, name="M", &
503 : description="Defines the multiplicity of the potential.", &
504 : usage="M {integer}", type_of_var=integer_t, &
505 9296 : n_var=1)
506 9296 : CALL section_add_keyword(section, keyword)
507 9296 : CALL keyword_release(keyword)
508 :
509 9296 : END SUBROUTINE create_TORSION_section
510 :
511 : ! **************************************************************************************************
512 : !> \brief This section specifies the improper torsion of the MM atoms
513 : !> \param section the section to create
514 : !> \author louis vanduyfhuys
515 : ! **************************************************************************************************
516 9296 : SUBROUTINE create_IMPROPER_section(section)
517 : TYPE(section_type), POINTER :: section
518 :
519 : TYPE(keyword_type), POINTER :: keyword
520 :
521 9296 : CPASSERT(.NOT. ASSOCIATED(section))
522 : CALL section_create(section, __LOCATION__, name="IMPROPER", &
523 : description="Specifies the improper torsion potential of the MM system.", &
524 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
525 :
526 9296 : NULLIFY (keyword)
527 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
528 : description="Defines the atomic kinds involved in the improper tors.", &
529 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
530 9296 : n_var=4)
531 9296 : CALL section_add_keyword(section, keyword)
532 9296 : CALL keyword_release(keyword)
533 :
534 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
535 : description="Define the kind of improper torsion potential", &
536 : usage="KIND CHARMM", &
537 : enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
538 : enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", &
539 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
540 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
541 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
542 : enum_i_vals=[do_ff_charmm, &
543 : do_ff_g87, &
544 : do_ff_g96, &
545 : do_ff_harmonic], &
546 9296 : default_i_val=do_ff_charmm)
547 9296 : CALL section_add_keyword(section, keyword)
548 9296 : CALL keyword_release(keyword)
549 :
550 : CALL keyword_create(keyword, __LOCATION__, name="K", &
551 : description="Defines the force constant of the potential", &
552 : usage="K {real}", type_of_var=real_t, &
553 9296 : n_var=1, unit_str="hartree*rad^-2")
554 9296 : CALL section_add_keyword(section, keyword)
555 9296 : CALL keyword_release(keyword)
556 :
557 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
558 : description="Defines the phase of the potential.", &
559 : usage="PHI0 {real}", type_of_var=real_t, &
560 9296 : n_var=1, unit_str="rad")
561 9296 : CALL section_add_keyword(section, keyword)
562 9296 : CALL keyword_release(keyword)
563 :
564 9296 : END SUBROUTINE create_IMPROPER_section
565 :
566 : ! **************************************************************************************************
567 : !> \brief This section specifies the out of plane bend of the MM atoms
568 : !> \param section the section to create
569 : !> \author louis vanduyfhuys
570 : ! **************************************************************************************************
571 9296 : SUBROUTINE create_OPBEND_section(section)
572 : TYPE(section_type), POINTER :: section
573 :
574 : TYPE(keyword_type), POINTER :: keyword
575 :
576 9296 : CPASSERT(.NOT. ASSOCIATED(section))
577 : CALL section_create(section, __LOCATION__, name="OPBEND", &
578 : description="Specifies the out of plane bend potential of the MM system."// &
579 : " (Only defined for atom quadruples which are also defined as an improper"// &
580 : " pattern in the topology.)", &
581 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
582 :
583 9296 : NULLIFY (keyword)
584 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
585 : description="Defines the atomic kinds involved in the opbend.", &
586 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
587 9296 : n_var=4)
588 9296 : CALL section_add_keyword(section, keyword)
589 9296 : CALL keyword_release(keyword)
590 :
591 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
592 : description="Define the kind of out of plane bend potential", &
593 : usage="KIND HARMONIC", &
594 : enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
595 : enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
596 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
597 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
598 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
599 : enum_i_vals=[do_ff_harmonic, &
600 : do_ff_mm2, &
601 : do_ff_mm3, &
602 : do_ff_mm4], &
603 9296 : default_i_val=do_ff_harmonic)
604 9296 : CALL section_add_keyword(section, keyword)
605 9296 : CALL keyword_release(keyword)
606 :
607 : CALL keyword_create(keyword, __LOCATION__, name="K", &
608 : description="Defines the force constant of the potential", &
609 : usage="K {real}", type_of_var=real_t, &
610 9296 : n_var=1, unit_str="hartree*rad^-2")
611 9296 : CALL section_add_keyword(section, keyword)
612 9296 : CALL keyword_release(keyword)
613 :
614 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
615 : description="Defines the phase of the potential.", &
616 : usage="PHI0 {real}", type_of_var=real_t, &
617 9296 : n_var=1, unit_str="rad")
618 9296 : CALL section_add_keyword(section, keyword)
619 9296 : CALL keyword_release(keyword)
620 :
621 9296 : END SUBROUTINE create_OPBEND_section
622 :
623 : ! **************************************************************************************************
624 : !> \brief This section specifies the bend of the MM atoms
625 : !> \param section the section to create
626 : !> \author teo
627 : ! **************************************************************************************************
628 9296 : SUBROUTINE create_BEND_section(section)
629 : TYPE(section_type), POINTER :: section
630 :
631 : TYPE(keyword_type), POINTER :: keyword
632 : TYPE(section_type), POINTER :: subsection
633 :
634 9296 : CPASSERT(.NOT. ASSOCIATED(section))
635 : CALL section_create(section, __LOCATION__, name="BEND", &
636 : description="Specifies the bend potential of the MM system.", &
637 9296 : n_keywords=11, n_subsections=1, repeats=.TRUE.)
638 :
639 9296 : NULLIFY (keyword, subsection)
640 :
641 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
642 : description="Defines the atomic kinds involved in the bend.", &
643 : usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
644 9296 : n_var=3)
645 9296 : CALL section_add_keyword(section, keyword)
646 9296 : CALL keyword_release(keyword)
647 :
648 : CALL keyword_create( &
649 : keyword, __LOCATION__, name="KIND", &
650 : description="Define the kind of bend potential", &
651 : usage="KIND HARMONIC", &
652 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
653 : "LEGENDRE"), &
654 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
655 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
656 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657 : "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
658 : "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
659 : "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
660 : "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
661 : " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
662 : "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
663 : " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
664 : " KBS32*(R32-R032)*(THETA-THETA0)", &
665 : "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
666 : enum_i_vals=[do_ff_harmonic, &
667 : do_ff_charmm, &
668 : do_ff_amber, &
669 : do_ff_g87, &
670 : do_ff_g96, &
671 : do_ff_cubic, &
672 : do_ff_mixed_bend_stretch, &
673 : do_ff_mm3, &
674 : do_ff_legendre], &
675 9296 : default_i_val=do_ff_charmm)
676 9296 : CALL section_add_keyword(section, keyword)
677 9296 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, name="K", &
680 : description="Defines the force constant of the potential", &
681 : usage="K {real}", type_of_var=real_t, &
682 9296 : n_var=1, unit_str="hartree*rad^-2")
683 9296 : CALL section_add_keyword(section, keyword)
684 9296 : CALL keyword_release(keyword)
685 :
686 : CALL keyword_create(keyword, __LOCATION__, name="CB", &
687 : description="Defines the the cubic force constant of the bend", &
688 : usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
689 9296 : n_var=1, unit_str="rad^-1")
690 9296 : CALL section_add_keyword(section, keyword)
691 9296 : CALL keyword_release(keyword)
692 :
693 : CALL keyword_create(keyword, __LOCATION__, name="R012", &
694 : description="Mixed bend stretch parameter", &
695 : usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
696 9296 : n_var=1, unit_str="bohr")
697 9296 : CALL section_add_keyword(section, keyword)
698 9296 : CALL keyword_release(keyword)
699 : CALL keyword_create(keyword, __LOCATION__, name="R032", &
700 : description="Mixed bend stretch parameter", &
701 : usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
702 9296 : n_var=1, unit_str="bohr")
703 9296 : CALL section_add_keyword(section, keyword)
704 9296 : CALL keyword_release(keyword)
705 : CALL keyword_create(keyword, __LOCATION__, name="KBS12", &
706 : description="Mixed bend stretch parameter", &
707 : usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
708 9296 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
709 9296 : CALL section_add_keyword(section, keyword)
710 9296 : CALL keyword_release(keyword)
711 : CALL keyword_create(keyword, __LOCATION__, name="KBS32", &
712 : description="Mixed bend stretch parameter", &
713 : usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
714 9296 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
715 9296 : CALL section_add_keyword(section, keyword)
716 9296 : CALL keyword_release(keyword)
717 : CALL keyword_create(keyword, __LOCATION__, name="KSS", &
718 : description="Mixed bend stretch parameter", &
719 : usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
720 9296 : n_var=1, unit_str="hartree*bohr^-2")
721 9296 : CALL section_add_keyword(section, keyword)
722 9296 : CALL keyword_release(keyword)
723 :
724 : CALL keyword_create(keyword, __LOCATION__, name="THETA0", &
725 : description="Defines the equilibrium angle.", &
726 : usage="THETA0 {real}", type_of_var=real_t, &
727 9296 : n_var=1, unit_str='rad')
728 9296 : CALL section_add_keyword(section, keyword)
729 9296 : CALL keyword_release(keyword)
730 :
731 : CALL keyword_create(keyword, __LOCATION__, name="LEGENDRE", &
732 : description="Specifies the coefficients for the legendre"// &
733 : " expansion of the bending potential."// &
734 : " 'THETA0' and 'K' are not used, but need to be specified."// &
735 : " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
736 : default_r_val=0.0d0, type_of_var=real_t, &
737 9296 : n_var=-1, unit_str="hartree")
738 9296 : CALL section_add_keyword(section, keyword)
739 9296 : CALL keyword_release(keyword)
740 :
741 : ! Create the Urey-Bradley section
742 9296 : CALL create_BOND_section(subsection, "UB")
743 9296 : CALL section_add_subsection(section, subsection)
744 9296 : CALL section_release(subsection)
745 :
746 9296 : END SUBROUTINE create_BEND_section
747 :
748 : ! **************************************************************************************************
749 : !> \brief This section specifies the bond of the MM atoms
750 : !> \param section the section to create
751 : !> \param label ...
752 : !> \author teo
753 : ! **************************************************************************************************
754 18592 : SUBROUTINE create_BOND_section(section, label)
755 : TYPE(section_type), POINTER :: section
756 : CHARACTER(LEN=*), INTENT(IN) :: label
757 :
758 : CHARACTER(LEN=default_string_length) :: tag
759 : TYPE(keyword_type), POINTER :: keyword
760 :
761 18592 : CPASSERT(.NOT. ASSOCIATED(section))
762 18592 : NULLIFY (keyword)
763 :
764 18592 : IF (TRIM(label) == "UB") THEN
765 9296 : tag = " Urey-Bradley "
766 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
767 : description="Specifies the Urey-Bradley potential between the external atoms"// &
768 : " defining the angle", &
769 9296 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
770 :
771 : ELSE
772 9296 : tag = " Bond "
773 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
774 : description="Specifies the bond potential", &
775 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
776 :
777 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
778 : description="Defines the atomic kinds involved in the bond.", &
779 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
780 9296 : n_var=2)
781 9296 : CALL section_add_keyword(section, keyword)
782 9296 : CALL keyword_release(keyword)
783 : END IF
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
786 : description="Define the kind of"//TRIM(tag)//"potential.", &
787 : usage="KIND HARMONIC", &
788 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
789 : "MORSE", "CUBIC", "FUES"), &
790 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
791 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
792 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793 : "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
794 : "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
795 : "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
796 : "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
797 : "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
798 : "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
799 : enum_i_vals=[do_ff_harmonic, &
800 : do_ff_charmm, &
801 : do_ff_amber, &
802 : do_ff_g87, &
803 : do_ff_g96, &
804 : do_ff_quartic, &
805 : do_ff_morse, &
806 : do_ff_cubic, &
807 : do_ff_fues], &
808 18592 : default_i_val=do_ff_charmm)
809 18592 : CALL section_add_keyword(section, keyword)
810 18592 : CALL keyword_release(keyword)
811 :
812 : CALL keyword_create(keyword, __LOCATION__, name="K", &
813 : description="Defines the force constant of the potential. "// &
814 : "For MORSE potentials 2 numbers are expected. "// &
815 : "For QUARTIC potentials 3 numbers are expected.", &
816 : usage="K {real}", type_of_var=real_t, &
817 18592 : n_var=-1, unit_str="internal_cp2k")
818 18592 : CALL section_add_keyword(section, keyword)
819 18592 : CALL keyword_release(keyword)
820 :
821 : CALL keyword_create(keyword, __LOCATION__, name="CS", &
822 : description="Defines the cubic stretch term.", &
823 : usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
824 18592 : n_var=1, unit_str="bohr^-1")
825 18592 : CALL section_add_keyword(section, keyword)
826 18592 : CALL keyword_release(keyword)
827 :
828 : CALL keyword_create(keyword, __LOCATION__, name="R0", &
829 : description="Defines the equilibrium distance.", &
830 : usage="R0 {real}", type_of_var=real_t, &
831 18592 : n_var=1, unit_str="bohr")
832 18592 : CALL section_add_keyword(section, keyword)
833 18592 : CALL keyword_release(keyword)
834 :
835 18592 : END SUBROUTINE create_BOND_section
836 :
837 : ! **************************************************************************************************
838 : !> \brief This section specifies the charge of the MM atoms
839 : !> \param section the section to create
840 : !> \author teo
841 : ! **************************************************************************************************
842 9296 : SUBROUTINE create_charges_section(section)
843 : TYPE(section_type), POINTER :: section
844 :
845 : TYPE(keyword_type), POINTER :: keyword
846 :
847 9296 : CPASSERT(.NOT. ASSOCIATED(section))
848 : CALL section_create(section, __LOCATION__, name="charges", &
849 : description="Allow to specify an array of classical charges, thus avoiding the"// &
850 : " packing and permitting the usage of different charges for same atomic types.", &
851 9296 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
852 :
853 9296 : NULLIFY (keyword)
854 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
855 : description="Value of the charge for the individual atom. Order MUST reflect"// &
856 : " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", &
857 9296 : type_of_var=real_t)
858 9296 : CALL section_add_keyword(section, keyword)
859 9296 : CALL keyword_release(keyword)
860 :
861 9296 : END SUBROUTINE create_charges_section
862 :
863 : ! **************************************************************************************************
864 : !> \brief This section specifies the charge of the MM atoms
865 : !> \param section the section to create
866 : !> \author teo
867 : ! **************************************************************************************************
868 27888 : SUBROUTINE create_charge_section(section)
869 : TYPE(section_type), POINTER :: section
870 :
871 : TYPE(keyword_type), POINTER :: keyword
872 :
873 27888 : CPASSERT(.NOT. ASSOCIATED(section))
874 : CALL section_create(section, __LOCATION__, name="charge", &
875 : description="This section specifies the charge of the MM atoms", &
876 27888 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
877 :
878 27888 : NULLIFY (keyword)
879 :
880 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
881 : description="Defines the atomic kind of the charge.", &
882 : usage="ATOM {KIND1}", type_of_var=char_t, &
883 27888 : n_var=1)
884 27888 : CALL section_add_keyword(section, keyword)
885 27888 : CALL keyword_release(keyword)
886 :
887 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
888 : description="Defines the charge of the MM atom in electron charge unit.", &
889 : usage="CHARGE {real}", type_of_var=real_t, &
890 27888 : n_var=1)
891 27888 : CALL section_add_keyword(section, keyword)
892 27888 : CALL keyword_release(keyword)
893 :
894 27888 : END SUBROUTINE create_charge_section
895 :
896 : ! **************************************************************************************************
897 : !> \brief This section specifies the isotropic polarizability of the MM atoms
898 : !> \param section the section to create
899 : !> \author Marcel Baer
900 : ! **************************************************************************************************
901 9296 : SUBROUTINE create_quadrupole_section(section)
902 : TYPE(section_type), POINTER :: section
903 :
904 : TYPE(keyword_type), POINTER :: keyword
905 :
906 9296 : CPASSERT(.NOT. ASSOCIATED(section))
907 : CALL section_create( &
908 : section, __LOCATION__, name="QUADRUPOLE", &
909 : description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
910 : "Needs KEYWORD POL_SCF in POISSON secton", &
911 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
912 :
913 9296 : NULLIFY (keyword)
914 :
915 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
916 : description="Defines the atomic kind of the SCF quadrupole.", &
917 : usage="ATOM {KIND1}", type_of_var=char_t, &
918 9296 : n_var=1)
919 9296 : CALL section_add_keyword(section, keyword)
920 9296 : CALL keyword_release(keyword)
921 :
922 : CALL keyword_create(keyword, __LOCATION__, name="CPOL", &
923 : description="Defines the isotropic polarizability of the MM atom.", &
924 : usage="CPOL {real}", type_of_var=real_t, &
925 9296 : n_var=1, unit_str='internal_cp2k')
926 9296 : CALL section_add_keyword(section, keyword)
927 9296 : CALL keyword_release(keyword)
928 :
929 9296 : END SUBROUTINE create_quadrupole_section
930 :
931 : ! **************************************************************************************************
932 : !> \brief This section specifies the isotropic polarizability of the MM atoms
933 : !> \param section the section to create
934 : !> \author Marcel Baer
935 : ! **************************************************************************************************
936 9296 : SUBROUTINE create_dipole_section(section)
937 : TYPE(section_type), POINTER :: section
938 :
939 : TYPE(keyword_type), POINTER :: keyword
940 : TYPE(section_type), POINTER :: subsection
941 :
942 9296 : CPASSERT(.NOT. ASSOCIATED(section))
943 : CALL section_create(section, __LOCATION__, name="DIPOLE", &
944 : description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
945 : "Needs KEYWORD POL_SCF in POISSON secton", &
946 9296 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
947 :
948 9296 : NULLIFY (subsection, keyword)
949 :
950 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
951 : description="Defines the atomic kind of the SCF dipole.", &
952 : usage="ATOM {KIND1}", type_of_var=char_t, &
953 9296 : n_var=1)
954 9296 : CALL section_add_keyword(section, keyword)
955 9296 : CALL keyword_release(keyword)
956 :
957 : CALL keyword_create(keyword, __LOCATION__, name="APOL", &
958 : description="Defines the isotropic polarizability of the MM atom.", &
959 : usage="APOL {real}", type_of_var=real_t, &
960 9296 : n_var=1, unit_str='angstrom^3')
961 9296 : CALL section_add_keyword(section, keyword)
962 9296 : CALL keyword_release(keyword)
963 :
964 9296 : CALL create_DAMPING_section(subsection)
965 9296 : CALL section_add_subsection(section, subsection)
966 9296 : CALL section_release(subsection)
967 9296 : END SUBROUTINE create_dipole_section
968 :
969 : ! **************************************************************************************************
970 : !> \brief This section specifies the idamping parameters for polarizable atoms
971 : !> \param section the section to create
972 : !> \author Rodolphe Vuilleumier
973 : ! **************************************************************************************************
974 9296 : SUBROUTINE create_damping_section(section)
975 : TYPE(section_type), POINTER :: section
976 :
977 : TYPE(keyword_type), POINTER :: keyword
978 :
979 9296 : CPASSERT(.NOT. ASSOCIATED(section))
980 : CALL section_create(section, __LOCATION__, name="DAMPING", &
981 : description="This section specifies optional electric field damping for the polarizable atoms. ", &
982 9296 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
983 :
984 9296 : NULLIFY (keyword)
985 :
986 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
987 : description="Defines the atomic kind for this damping function.", &
988 : usage="ATOM {KIND1}", type_of_var=char_t, &
989 9296 : n_var=1)
990 9296 : CALL section_add_keyword(section, keyword)
991 9296 : CALL keyword_release(keyword)
992 :
993 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
994 : description="Defines the damping type.", &
995 : usage="TYPE {string}", type_of_var=char_t, &
996 9296 : n_var=1, default_c_val="TANG-TOENNIES")
997 9296 : CALL section_add_keyword(section, keyword)
998 9296 : CALL keyword_release(keyword)
999 :
1000 : CALL keyword_create(keyword, __LOCATION__, name="ORDER", &
1001 : description="Defines the order for this damping.", &
1002 : usage="ORDER {integer}", type_of_var=integer_t, &
1003 9296 : n_var=1, default_i_val=3)
1004 9296 : CALL section_add_keyword(section, keyword)
1005 9296 : CALL keyword_release(keyword)
1006 :
1007 : CALL keyword_create(keyword, __LOCATION__, name="BIJ", &
1008 : description="Defines the BIJ parameter for this damping.", &
1009 : usage="BIJ {real}", type_of_var=real_t, &
1010 9296 : n_var=1, unit_str='angstrom^-1')
1011 9296 : CALL section_add_keyword(section, keyword)
1012 9296 : CALL keyword_release(keyword)
1013 :
1014 : CALL keyword_create(keyword, __LOCATION__, name="CIJ", &
1015 : description="Defines the CIJ parameter for this damping.", &
1016 : usage="CIJ {real}", type_of_var=real_t, &
1017 9296 : n_var=1, unit_str='')
1018 9296 : CALL section_add_keyword(section, keyword)
1019 9296 : CALL keyword_release(keyword)
1020 :
1021 9296 : END SUBROUTINE create_damping_section
1022 :
1023 : ! **************************************************************************************************
1024 : !> \brief This section specifies the charge of the MM atoms
1025 : !> \param section the section to create
1026 : !> \author teo
1027 : ! **************************************************************************************************
1028 9296 : SUBROUTINE create_shell_section(section)
1029 : TYPE(section_type), POINTER :: section
1030 :
1031 : TYPE(keyword_type), POINTER :: keyword
1032 :
1033 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1034 : CALL section_create(section, __LOCATION__, name="SHELL", &
1035 : description="This section specifies the parameters for shell-model potentials", &
1036 : n_keywords=6, n_subsections=0, repeats=.TRUE., &
1037 37184 : citations=[Dick1958, Mitchell1993, Devynck2012])
1038 :
1039 9296 : NULLIFY (keyword)
1040 :
1041 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1042 : description="The kind for which the shell potential parameters are given ", &
1043 9296 : usage="H", default_c_val="DEFAULT")
1044 9296 : CALL section_add_keyword(section, keyword)
1045 9296 : CALL keyword_release(keyword)
1046 :
1047 : CALL keyword_create(keyword, __LOCATION__, name="CORE_CHARGE", &
1048 : variants=["CORE"], &
1049 : description="Partial charge assigned to the core (electron charge units)", &
1050 : usage="CORE_CHARGE {real}", &
1051 18592 : default_r_val=0.0_dp)
1052 9296 : CALL section_add_keyword(section, keyword)
1053 9296 : CALL keyword_release(keyword)
1054 :
1055 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CHARGE", &
1056 : variants=["SHELL"], &
1057 : description="Partial charge assigned to the shell (electron charge units)", &
1058 : usage="SHELL_CHARGE {real}", &
1059 18592 : default_r_val=0.0_dp)
1060 9296 : CALL section_add_keyword(section, keyword)
1061 9296 : CALL keyword_release(keyword)
1062 :
1063 : CALL keyword_create(keyword, __LOCATION__, name="MASS_FRACTION", &
1064 : variants=["MASS"], &
1065 : description="Fraction of the mass of the atom to be assigned to the shell", &
1066 : usage="MASS_FRACTION {real}", &
1067 18592 : default_r_val=0.1_dp)
1068 9296 : CALL section_add_keyword(section, keyword)
1069 9296 : CALL keyword_release(keyword)
1070 :
1071 : CALL keyword_create(keyword, __LOCATION__, name="K2_SPRING", &
1072 : variants=s2a("K2", "SPRING"), &
1073 : description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1074 : "binding a core-shell pair when a core-shell potential is employed.", &
1075 : repeats=.FALSE., &
1076 : usage="K2_SPRING {real}", &
1077 : default_r_val=-1.0_dp, &
1078 9296 : unit_str="hartree*bohr^-2")
1079 9296 : CALL section_add_keyword(section, keyword)
1080 9296 : CALL keyword_release(keyword)
1081 :
1082 : CALL keyword_create(keyword, __LOCATION__, name="K4_SPRING", &
1083 : variants=s2a("K4"), &
1084 : description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1085 : "binding a core-shell pair when a core-shell potential is employed. "// &
1086 : "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1087 : repeats=.FALSE., &
1088 : usage="K4_SPRING {real}", &
1089 : default_r_val=0.0_dp, &
1090 9296 : unit_str="hartree*bohr^-4")
1091 9296 : CALL section_add_keyword(section, keyword)
1092 9296 : CALL keyword_release(keyword)
1093 :
1094 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DISTANCE", &
1095 : description="Assign a maximum elongation of the spring, "// &
1096 : "if negative no limit is imposed", &
1097 : usage="MAX_DISTANCE 0.0", &
1098 : default_r_val=-1.0_dp, &
1099 9296 : unit_str="angstrom")
1100 9296 : CALL section_add_keyword(section, keyword)
1101 9296 : CALL keyword_release(keyword)
1102 :
1103 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CUTOFF", &
1104 : description="Define a screening function to exclude some neighbors "// &
1105 : "of the shell when electrostatic interaction are considered, "// &
1106 : "if negative no screening is operated", &
1107 : usage="SHELL_CUTOFF -1.0", &
1108 : default_r_val=-1.0_dp, &
1109 9296 : unit_str="angstrom")
1110 9296 : CALL section_add_keyword(section, keyword)
1111 9296 : CALL keyword_release(keyword)
1112 :
1113 9296 : END SUBROUTINE create_shell_section
1114 :
1115 : ! **************************************************************************************************
1116 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1117 : !> Interactions
1118 : !> \param section the section to create
1119 : !> \author teo
1120 : ! **************************************************************************************************
1121 18592 : SUBROUTINE create_NONBONDED14_section(section)
1122 : TYPE(section_type), POINTER :: section
1123 :
1124 : TYPE(section_type), POINTER :: subsection
1125 :
1126 18592 : CPASSERT(.NOT. ASSOCIATED(section))
1127 : CALL section_create(section, __LOCATION__, name="nonbonded14", &
1128 : description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1129 18592 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1130 :
1131 18592 : NULLIFY (subsection)
1132 18592 : CALL create_LJ_section(subsection)
1133 18592 : CALL section_add_subsection(section, subsection)
1134 18592 : CALL section_release(subsection)
1135 :
1136 18592 : CALL create_Williams_section(subsection)
1137 18592 : CALL section_add_subsection(section, subsection)
1138 18592 : CALL section_release(subsection)
1139 :
1140 18592 : CALL create_Goodwin_section(subsection)
1141 18592 : CALL section_add_subsection(section, subsection)
1142 18592 : CALL section_release(subsection)
1143 :
1144 18592 : CALL create_GENPOT_section(subsection)
1145 18592 : CALL section_add_subsection(section, subsection)
1146 18592 : CALL section_release(subsection)
1147 :
1148 18592 : END SUBROUTINE create_NONBONDED14_section
1149 :
1150 : ! **************************************************************************************************
1151 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1152 : !> Interactions
1153 : !> \param section the section to create
1154 : !> \author teo
1155 : ! **************************************************************************************************
1156 9296 : SUBROUTINE create_NONBONDED_section(section)
1157 : TYPE(section_type), POINTER :: section
1158 :
1159 : TYPE(section_type), POINTER :: subsection
1160 :
1161 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1162 : CALL section_create(section, __LOCATION__, name="nonbonded", &
1163 : description="This section specifies the input parameters for NON-BONDED interactions.", &
1164 9296 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1165 :
1166 9296 : NULLIFY (subsection)
1167 9296 : CALL create_LJ_section(subsection)
1168 9296 : CALL section_add_subsection(section, subsection)
1169 9296 : CALL section_release(subsection)
1170 :
1171 9296 : CALL create_Williams_section(subsection)
1172 9296 : CALL section_add_subsection(section, subsection)
1173 9296 : CALL section_release(subsection)
1174 :
1175 9296 : CALL create_EAM_section(subsection)
1176 9296 : CALL section_add_subsection(section, subsection)
1177 9296 : CALL section_release(subsection)
1178 :
1179 9296 : CALL create_NEQUIP_section(subsection)
1180 9296 : CALL section_add_subsection(section, subsection)
1181 9296 : CALL section_release(subsection)
1182 :
1183 9296 : CALL create_ALLEGRO_section(subsection)
1184 9296 : CALL section_add_subsection(section, subsection)
1185 9296 : CALL section_release(subsection)
1186 :
1187 9296 : CALL create_ACE_section(subsection)
1188 9296 : CALL section_add_subsection(section, subsection)
1189 9296 : CALL section_release(subsection)
1190 :
1191 9296 : CALL create_DEEPMD_section(subsection)
1192 9296 : CALL section_add_subsection(section, subsection)
1193 9296 : CALL section_release(subsection)
1194 :
1195 9296 : CALL create_Goodwin_section(subsection)
1196 9296 : CALL section_add_subsection(section, subsection)
1197 9296 : CALL section_release(subsection)
1198 :
1199 9296 : CALL create_IPBV_section(subsection)
1200 9296 : CALL section_add_subsection(section, subsection)
1201 9296 : CALL section_release(subsection)
1202 :
1203 9296 : CALL create_BMHFT_section(subsection)
1204 9296 : CALL section_add_subsection(section, subsection)
1205 9296 : CALL section_release(subsection)
1206 :
1207 9296 : CALL create_BMHFTD_section(subsection)
1208 9296 : CALL section_add_subsection(section, subsection)
1209 9296 : CALL section_release(subsection)
1210 :
1211 9296 : CALL create_Buck4r_section(subsection)
1212 9296 : CALL section_add_subsection(section, subsection)
1213 9296 : CALL section_release(subsection)
1214 :
1215 9296 : CALL create_Buckmorse_section(subsection)
1216 9296 : CALL section_add_subsection(section, subsection)
1217 9296 : CALL section_release(subsection)
1218 :
1219 9296 : CALL create_GENPOT_section(subsection)
1220 9296 : CALL section_add_subsection(section, subsection)
1221 9296 : CALL section_release(subsection)
1222 :
1223 9296 : CALL create_Tersoff_section(subsection)
1224 9296 : CALL section_add_subsection(section, subsection)
1225 9296 : CALL section_release(subsection)
1226 :
1227 9296 : CALL create_Siepmann_section(subsection)
1228 9296 : CALL section_add_subsection(section, subsection)
1229 9296 : CALL section_release(subsection)
1230 :
1231 9296 : CALL create_Gal_section(subsection)
1232 9296 : CALL section_add_subsection(section, subsection)
1233 9296 : CALL section_release(subsection)
1234 :
1235 9296 : CALL create_Gal21_section(subsection)
1236 9296 : CALL section_add_subsection(section, subsection)
1237 9296 : CALL section_release(subsection)
1238 :
1239 9296 : CALL create_TABPOT_section(subsection)
1240 9296 : CALL section_add_subsection(section, subsection)
1241 9296 : CALL section_release(subsection)
1242 :
1243 9296 : END SUBROUTINE create_NONBONDED_section
1244 :
1245 : ! **************************************************************************************************
1246 : !> \brief This section specifies the input parameters for generation of
1247 : !> neighbor lists
1248 : !> \param section the section to create
1249 : !> \author teo [07.2007] - Zurich University
1250 : ! **************************************************************************************************
1251 27904 : SUBROUTINE create_neighbor_lists_section(section)
1252 : TYPE(section_type), POINTER :: section
1253 :
1254 : TYPE(keyword_type), POINTER :: keyword
1255 :
1256 27904 : NULLIFY (keyword)
1257 27904 : CPASSERT(.NOT. ASSOCIATED(section))
1258 : CALL section_create(section, __LOCATION__, name="neighbor_lists", &
1259 : description="This section specifies the input parameters for the construction of"// &
1260 : " neighbor lists.", &
1261 27904 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1262 :
1263 : CALL keyword_create(keyword, __LOCATION__, name="VERLET_SKIN", &
1264 : description="Defines the Verlet Skin for the generation of the neighbor lists", &
1265 : usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1266 : unit_str="angstrom"), &
1267 27904 : unit_str="angstrom")
1268 27904 : CALL section_add_keyword(section, keyword)
1269 27904 : CALL keyword_release(keyword)
1270 :
1271 : CALL keyword_create(keyword, __LOCATION__, name="neighbor_lists_from_scratch", &
1272 : description="This keyword enables the building of the neighbouring list from scratch.", &
1273 : usage="neighbor_lists_from_scratch logical", &
1274 27904 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1275 27904 : CALL section_add_keyword(section, keyword)
1276 27904 : CALL keyword_release(keyword)
1277 :
1278 : CALL keyword_create(keyword, __LOCATION__, name="GEO_CHECK", &
1279 : description="This keyword enables the check that two atoms are never below the minimum"// &
1280 : " value used to construct the splines during the construction of the neighbouring list."// &
1281 : " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1282 : " value of the radius used to generate the splines.", &
1283 : usage="GEO_CHECK", &
1284 27904 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1285 27904 : CALL section_add_keyword(section, keyword)
1286 27904 : CALL keyword_release(keyword)
1287 :
1288 27904 : END SUBROUTINE create_neighbor_lists_section
1289 :
1290 : ! **************************************************************************************************
1291 : !> \brief This section specifies the input parameters for a generic potential form
1292 : !> \param section the section to create
1293 : !> \author teo
1294 : ! **************************************************************************************************
1295 46496 : SUBROUTINE create_GENPOT_section(section)
1296 : TYPE(section_type), POINTER :: section
1297 :
1298 : TYPE(keyword_type), POINTER :: keyword
1299 :
1300 46496 : CPASSERT(.NOT. ASSOCIATED(section))
1301 : CALL section_create(section, __LOCATION__, name="GENPOT", &
1302 : description="This section specifies the input parameters for a generic potential type. "// &
1303 : "A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// &
1304 : "or alternatively ^, whereas symbols for brackets must be (). "// &
1305 : "The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// &
1306 : "abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// &
1307 : "Parsing for intrinsic functions is not case sensitive.", &
1308 46496 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1309 :
1310 46496 : NULLIFY (keyword)
1311 :
1312 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1313 : description="Defines the atomic kind involved in the generic potential", &
1314 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1315 46496 : n_var=2)
1316 46496 : CALL section_add_keyword(section, keyword)
1317 46496 : CALL keyword_release(keyword)
1318 :
1319 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTION", &
1320 : description="Specifies the functional form in mathematical notation.", &
1321 : usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, &
1322 46496 : n_var=1)
1323 46496 : CALL section_add_keyword(section, keyword)
1324 46496 : CALL keyword_release(keyword)
1325 :
1326 : CALL keyword_create(keyword, __LOCATION__, name="VARIABLES", &
1327 : description="Defines the variable of the functional form.", &
1328 : usage="VARIABLES x", type_of_var=char_t, &
1329 46496 : n_var=-1)
1330 46496 : CALL section_add_keyword(section, keyword)
1331 46496 : CALL keyword_release(keyword)
1332 :
1333 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
1334 : description="Defines the parameters of the functional form", &
1335 : usage="PARAMETERS a b D", type_of_var=char_t, &
1336 46496 : n_var=-1, repeats=.TRUE.)
1337 46496 : CALL section_add_keyword(section, keyword)
1338 46496 : CALL keyword_release(keyword)
1339 :
1340 : CALL keyword_create(keyword, __LOCATION__, name="VALUES", &
1341 : description="Defines the values of parameter of the functional form", &
1342 : usage="VALUES ", type_of_var=real_t, &
1343 46496 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
1344 46496 : CALL section_add_keyword(section, keyword)
1345 46496 : CALL keyword_release(keyword)
1346 :
1347 : CALL keyword_create(keyword, __LOCATION__, name="UNITS", &
1348 : description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1349 : "It is assumed that the corresponding parameter value is specified in this unit.", &
1350 : usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1351 46496 : n_var=-1, repeats=.TRUE.)
1352 46496 : CALL section_add_keyword(section, keyword)
1353 46496 : CALL keyword_release(keyword)
1354 :
1355 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1356 : description="Defines the cutoff parameter of the generic potential", &
1357 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1358 : unit_str="angstrom"), &
1359 46496 : unit_str="angstrom")
1360 46496 : CALL section_add_keyword(section, keyword)
1361 46496 : CALL keyword_release(keyword)
1362 :
1363 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1364 : description="Defines the lower bound of the potential. If not set the range is the"// &
1365 : " full range generate by the spline", usage="RMIN {real}", &
1366 46496 : type_of_var=real_t, unit_str="angstrom")
1367 46496 : CALL section_add_keyword(section, keyword)
1368 46496 : CALL keyword_release(keyword)
1369 :
1370 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1371 : description="Defines the upper bound of the potential. If not set the range is the"// &
1372 : " full range generate by the spline", usage="RMAX {real}", &
1373 46496 : type_of_var=real_t, unit_str="angstrom")
1374 46496 : CALL section_add_keyword(section, keyword)
1375 46496 : CALL keyword_release(keyword)
1376 :
1377 46496 : END SUBROUTINE create_GENPOT_section
1378 :
1379 : ! **************************************************************************************************
1380 : !> \brief This section specifies the input parameters for EAM potential type
1381 : !> \param section the section to create
1382 : !> \author teo
1383 : ! **************************************************************************************************
1384 9296 : SUBROUTINE create_EAM_section(section)
1385 : TYPE(section_type), POINTER :: section
1386 :
1387 : TYPE(keyword_type), POINTER :: keyword
1388 :
1389 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1390 : CALL section_create(section, __LOCATION__, name="EAM", &
1391 : description="This section specifies the input parameters for EAM potential type.", &
1392 18592 : citations=[Foiles1986], n_keywords=1, n_subsections=0, repeats=.TRUE.)
1393 :
1394 9296 : NULLIFY (keyword)
1395 :
1396 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1397 : description="Defines the atomic kind involved in the nonbond potential", &
1398 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1399 9296 : n_var=2)
1400 9296 : CALL section_add_keyword(section, keyword)
1401 9296 : CALL keyword_release(keyword)
1402 :
1403 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1404 : variants=["PARMFILE"], &
1405 : description="Specifies the filename that contains the tabulated EAM potential. "// &
1406 : "File structure: the first line of the potential file contains a title. "// &
1407 : "The second line contains: atomic number, mass and lattice constant. "// &
1408 : "These information are parsed but not used in CP2K. The third line contains: "// &
1409 : "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1410 : "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1411 : "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1412 : "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1413 : "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1414 : "and its derivative [ev*au_c^-1].", &
1415 18592 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1416 9296 : CALL section_add_keyword(section, keyword)
1417 9296 : CALL keyword_release(keyword)
1418 :
1419 9296 : END SUBROUTINE create_EAM_section
1420 :
1421 : ! **************************************************************************************************
1422 : !> \brief This section specifies the input parameters for NEQUIP potential type
1423 : !> \param section the section to create
1424 : !> \author teo
1425 : ! **************************************************************************************************
1426 9296 : SUBROUTINE create_NEQUIP_section(section)
1427 : TYPE(section_type), POINTER :: section
1428 :
1429 : TYPE(keyword_type), POINTER :: keyword
1430 :
1431 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1432 : CALL section_create(section, __LOCATION__, name="NEQUIP", &
1433 : description="This section specifies the input parameters for NEQUIP potential type "// &
1434 : "based on equivariant neural networks with message passing. Starting from the NequIP 0.6.0, "// &
1435 : "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1436 : "regardless of whether the model has been trained on the stress. "// &
1437 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1438 18592 : citations=[Batzner2022], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1439 :
1440 9296 : NULLIFY (keyword)
1441 :
1442 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1443 : description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1444 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1445 : "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1446 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1447 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1448 9296 : n_var=-1)
1449 9296 : CALL section_add_keyword(section, keyword)
1450 9296 : CALL keyword_release(keyword)
1451 :
1452 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1453 : variants=["PARMFILE"], &
1454 : description="Specifies the filename that contains the NEQUIP model.", &
1455 18592 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1456 9296 : CALL section_add_keyword(section, keyword)
1457 9296 : CALL keyword_release(keyword)
1458 :
1459 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
1460 : description="Units of coordinates in the NEQUIP model.pth file. "// &
1461 : "The units of positions, energies and forces must be self-consistent: "// &
1462 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1463 9296 : usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1464 9296 : CALL section_add_keyword(section, keyword)
1465 9296 : CALL keyword_release(keyword)
1466 :
1467 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
1468 : description="Units of energy in the NEQUIP model.pth file. "// &
1469 : "The units of positions, energies and forces must be self-consistent: "// &
1470 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1471 9296 : usage="UNIT_ENERGY hartree", default_c_val="eV")
1472 9296 : CALL section_add_keyword(section, keyword)
1473 9296 : CALL keyword_release(keyword)
1474 :
1475 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
1476 : description="Units of the forces in the NEQUIP model.pth file. "// &
1477 : "The units of positions, energies and forces must be self-consistent: "// &
1478 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1479 9296 : usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1480 9296 : CALL section_add_keyword(section, keyword)
1481 9296 : CALL keyword_release(keyword)
1482 :
1483 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
1484 : description="Units of the cell vectors in the NEQUIP model.pth file. "// &
1485 : "The units of positions, energies and forces must be self-consistent: "// &
1486 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1487 9296 : usage="UNIT_CELL angstrom", default_c_val="angstrom")
1488 9296 : CALL section_add_keyword(section, keyword)
1489 9296 : CALL keyword_release(keyword)
1490 :
1491 9296 : END SUBROUTINE create_NEQUIP_section
1492 :
1493 : ! **************************************************************************************************
1494 : !> \brief This section specifies the input parameters for ALLEGRO potential type
1495 : !> \param section the section to create
1496 : !> \author teo
1497 : ! **************************************************************************************************
1498 9296 : SUBROUTINE create_ALLEGRO_section(section)
1499 : TYPE(section_type), POINTER :: section
1500 :
1501 : TYPE(keyword_type), POINTER :: keyword
1502 :
1503 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1504 : CALL section_create(section, __LOCATION__, name="ALLEGRO", &
1505 : description="This section specifies the input parameters for ALLEGRO potential type "// &
1506 : "based on equivariant neural network potentials. Starting from the NequIP 0.6.0, "// &
1507 : "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1508 : "regardless of whether the model has been trained on the stress. "// &
1509 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1510 18592 : citations=[Musaelian2023], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1511 :
1512 9296 : NULLIFY (keyword)
1513 :
1514 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1515 : description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
1516 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1517 : "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1518 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1519 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1520 9296 : n_var=-1)
1521 9296 : CALL section_add_keyword(section, keyword)
1522 9296 : CALL keyword_release(keyword)
1523 :
1524 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1525 : variants=["PARMFILE"], &
1526 : description="Specifies the filename that contains the ALLEGRO model.", &
1527 18592 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1528 9296 : CALL section_add_keyword(section, keyword)
1529 9296 : CALL keyword_release(keyword)
1530 :
1531 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
1532 : description="Units of coordinates in the ALLEGRO model.pth file. "// &
1533 : "The units of positions, energies and forces must be self-consistent: "// &
1534 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1535 9296 : usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1536 9296 : CALL section_add_keyword(section, keyword)
1537 9296 : CALL keyword_release(keyword)
1538 :
1539 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
1540 : description="Units of energy in the ALLEGRO model.pth file. "// &
1541 : "The units of positions, energies and forces must be self-consistent: "// &
1542 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1543 9296 : usage="UNIT_ENERGY hartree", default_c_val="eV")
1544 9296 : CALL section_add_keyword(section, keyword)
1545 9296 : CALL keyword_release(keyword)
1546 :
1547 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
1548 : description="Units of the forces in the ALLEGRO model.pth file. "// &
1549 : "The units of positions, energies and forces must be self-consistent: "// &
1550 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1551 9296 : usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1552 9296 : CALL section_add_keyword(section, keyword)
1553 9296 : CALL keyword_release(keyword)
1554 :
1555 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
1556 : description="Units of the cell vectors in the ALLEGRO model.pth file. "// &
1557 : "The units of positions, energies and forces must be self-consistent: "// &
1558 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1559 9296 : usage="UNIT_CELL angstrom", default_c_val="angstrom")
1560 9296 : CALL section_add_keyword(section, keyword)
1561 9296 : CALL keyword_release(keyword)
1562 :
1563 9296 : END SUBROUTINE create_ALLEGRO_section
1564 :
1565 : ! **************************************************************************************************
1566 : !> \brief This section specifies the input parameters for ACE potential type
1567 : !> \param section the section to create
1568 : !> \author
1569 : ! **************************************************************************************************
1570 9296 : SUBROUTINE create_ACE_section(section)
1571 : TYPE(section_type), POINTER :: section
1572 :
1573 : TYPE(keyword_type), POINTER :: keyword
1574 :
1575 : CALL section_create(section, __LOCATION__, name="ACE", &
1576 : description="This section specifies the input parameters for Atomic Cluster Expansion type. "// &
1577 : "Mainly intended for accurate representation of "// &
1578 : "potential energy surfaces. "// &
1579 : "Requires linking with ACE library from "// &
1580 : "<a href=""https://github.com/ICAMS/lammps-user-pace"" "// &
1581 : "target=""_blank"">https://github.com/ICAMS/lammps-user-pace</a> .", &
1582 : citations=[Drautz2019, Lysogorskiy2021, Bochkarev2024], &
1583 37184 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1584 9296 : NULLIFY (keyword)
1585 :
1586 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1587 : description="Defines the atomic species. "// &
1588 : "Provide a list of each element, "// &
1589 : "making sure that the mapping from the ATOMS list to ACE atom types is correct.", &
1590 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1591 9296 : n_var=-1)
1592 9296 : CALL section_add_keyword(section, keyword)
1593 9296 : CALL keyword_release(keyword)
1594 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1595 : variants=["PARMFILE"], &
1596 : description="Specifies the filename that contains the ACE potential parameters.", &
1597 18592 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml")
1598 9296 : CALL section_add_keyword(section, keyword)
1599 9296 : CALL keyword_release(keyword)
1600 9296 : END SUBROUTINE create_ACE_section
1601 :
1602 : ! **************************************************************************************************
1603 : !> \brief This section specifies the input parameters for DEEPMD potential type
1604 : !> \param section the section to create
1605 : !> \author ybzhuang
1606 : ! **************************************************************************************************
1607 9296 : SUBROUTINE create_DEEPMD_section(section)
1608 : TYPE(section_type), POINTER :: section
1609 :
1610 : TYPE(keyword_type), POINTER :: keyword
1611 :
1612 : CALL section_create(section, __LOCATION__, name="DEEPMD", &
1613 : description="This section specifies the input parameters for Deep Potential type. "// &
1614 : "Mainly intended for things like neural network to DFT "// &
1615 : "to achieve correlated-wavefunction-like accuracy. "// &
1616 : "Requires linking with DeePMD-kit library from "// &
1617 : "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1618 : "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1619 27888 : citations=[Wang2018, Zeng2023], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1620 9296 : NULLIFY (keyword)
1621 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1622 : description="Defines the atomic kinds involved in the Deep Potential. "// &
1623 : "Provide a list of each element, "// &
1624 : "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1625 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1626 9296 : n_var=-1)
1627 9296 : CALL section_add_keyword(section, keyword)
1628 9296 : CALL keyword_release(keyword)
1629 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1630 : variants=["PARMFILE"], &
1631 : description="Specifies the filename that contains the DeePMD-kit potential.", &
1632 18592 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1633 9296 : CALL section_add_keyword(section, keyword)
1634 9296 : CALL keyword_release(keyword)
1635 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_DEEPMD_TYPE", &
1636 : description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1637 : "Provide a list of index, making sure that the mapping "// &
1638 : "from the ATOMS list to DeePMD atom types is correct. ", &
1639 : usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1640 : "{TYPE INTEGER N}", type_of_var=integer_t, &
1641 9296 : n_var=-1)
1642 9296 : CALL section_add_keyword(section, keyword)
1643 9296 : CALL keyword_release(keyword)
1644 9296 : END SUBROUTINE create_DEEPMD_section
1645 :
1646 : ! **************************************************************************************************
1647 : !> \brief This section specifies the input parameters for Lennard-Jones potential type
1648 : !> \param section the section to create
1649 : !> \author teo
1650 : ! **************************************************************************************************
1651 37184 : SUBROUTINE create_LJ_section(section)
1652 : TYPE(section_type), POINTER :: section
1653 :
1654 : TYPE(keyword_type), POINTER :: keyword
1655 :
1656 37184 : CPASSERT(.NOT. ASSOCIATED(section))
1657 : CALL section_create(section, __LOCATION__, name="lennard-jones", &
1658 : description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1659 : "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1660 37184 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1661 :
1662 37184 : NULLIFY (keyword)
1663 :
1664 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1665 : description="Defines the atomic kind involved in the nonbond potential", &
1666 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1667 37184 : n_var=2)
1668 37184 : CALL section_add_keyword(section, keyword)
1669 37184 : CALL keyword_release(keyword)
1670 :
1671 : CALL keyword_create(keyword, __LOCATION__, name="EPSILON", &
1672 : description="Defines the EPSILON parameter of the LJ potential", &
1673 : usage="EPSILON {real}", type_of_var=real_t, &
1674 37184 : n_var=1, unit_str="K_e")
1675 37184 : CALL section_add_keyword(section, keyword)
1676 37184 : CALL keyword_release(keyword)
1677 :
1678 : CALL keyword_create(keyword, __LOCATION__, name="SIGMA", &
1679 : description="Defines the SIGMA parameter of the LJ potential", &
1680 : usage="SIGMA {real}", type_of_var=real_t, &
1681 37184 : n_var=1, unit_str="angstrom")
1682 37184 : CALL section_add_keyword(section, keyword)
1683 37184 : CALL keyword_release(keyword)
1684 :
1685 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1686 : description="Defines the cutoff parameter of the LJ potential", &
1687 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1688 : unit_str="angstrom"), &
1689 37184 : unit_str="angstrom")
1690 37184 : CALL section_add_keyword(section, keyword)
1691 37184 : CALL keyword_release(keyword)
1692 :
1693 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1694 : description="Defines the lower bound of the potential. If not set the range is the"// &
1695 : " full range generate by the spline", usage="RMIN {real}", &
1696 37184 : type_of_var=real_t, unit_str="angstrom")
1697 37184 : CALL section_add_keyword(section, keyword)
1698 37184 : CALL keyword_release(keyword)
1699 :
1700 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1701 : description="Defines the upper bound of the potential. If not set the range is the"// &
1702 : " full range generate by the spline", usage="RMAX {real}", &
1703 37184 : type_of_var=real_t, unit_str="angstrom")
1704 37184 : CALL section_add_keyword(section, keyword)
1705 37184 : CALL keyword_release(keyword)
1706 :
1707 37184 : END SUBROUTINE create_LJ_section
1708 :
1709 : ! **************************************************************************************************
1710 : !> \brief This section specifies the input parameters for Williams potential type
1711 : !> \param section the section to create
1712 : !> \author teo
1713 : ! **************************************************************************************************
1714 37184 : SUBROUTINE create_Williams_section(section)
1715 : TYPE(section_type), POINTER :: section
1716 :
1717 : TYPE(keyword_type), POINTER :: keyword
1718 :
1719 37184 : CPASSERT(.NOT. ASSOCIATED(section))
1720 : CALL section_create(section, __LOCATION__, name="williams", &
1721 : description="This section specifies the input parameters for WILLIAMS potential type. "// &
1722 : "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1723 37184 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1724 :
1725 37184 : NULLIFY (keyword)
1726 :
1727 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1728 : description="Defines the atomic kind involved in the nonbond potential", &
1729 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1730 37184 : n_var=2)
1731 37184 : CALL section_add_keyword(section, keyword)
1732 37184 : CALL keyword_release(keyword)
1733 :
1734 : CALL keyword_create(keyword, __LOCATION__, name="A", &
1735 : description="Defines the A parameter of the Williams potential", &
1736 : usage="A {real}", type_of_var=real_t, &
1737 37184 : n_var=1, unit_str="K_e")
1738 37184 : CALL section_add_keyword(section, keyword)
1739 37184 : CALL keyword_release(keyword)
1740 :
1741 : CALL keyword_create(keyword, __LOCATION__, name="B", &
1742 : description="Defines the B parameter of the Williams potential", &
1743 : usage="B {real}", type_of_var=real_t, &
1744 37184 : n_var=1, unit_str="angstrom^-1")
1745 37184 : CALL section_add_keyword(section, keyword)
1746 37184 : CALL keyword_release(keyword)
1747 :
1748 : CALL keyword_create(keyword, __LOCATION__, name="C", &
1749 : description="Defines the C parameter of the Williams potential", &
1750 : usage="C {real}", type_of_var=real_t, &
1751 37184 : n_var=1, unit_str="K_e*angstrom^6")
1752 37184 : CALL section_add_keyword(section, keyword)
1753 37184 : CALL keyword_release(keyword)
1754 :
1755 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1756 : description="Defines the cutoff parameter of the Williams potential", &
1757 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1758 : unit_str="angstrom"), &
1759 37184 : unit_str="angstrom")
1760 37184 : CALL section_add_keyword(section, keyword)
1761 37184 : CALL keyword_release(keyword)
1762 :
1763 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1764 : description="Defines the lower bound of the potential. If not set the range is the"// &
1765 : " full range generate by the spline", usage="RMIN {real}", &
1766 37184 : type_of_var=real_t, unit_str="angstrom")
1767 37184 : CALL section_add_keyword(section, keyword)
1768 37184 : CALL keyword_release(keyword)
1769 :
1770 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1771 : description="Defines the upper bound of the potential. If not set the range is the"// &
1772 : " full range generate by the spline", usage="RMAX {real}", &
1773 37184 : type_of_var=real_t, unit_str="angstrom")
1774 37184 : CALL section_add_keyword(section, keyword)
1775 37184 : CALL keyword_release(keyword)
1776 :
1777 37184 : END SUBROUTINE create_Williams_section
1778 :
1779 : ! **************************************************************************************************
1780 : !> \brief This section specifies the input parameters for Goodwin potential type
1781 : !> \param section the section to create
1782 : !> \author teo
1783 : ! **************************************************************************************************
1784 37184 : SUBROUTINE create_Goodwin_section(section)
1785 : TYPE(section_type), POINTER :: section
1786 :
1787 : TYPE(keyword_type), POINTER :: keyword
1788 :
1789 37184 : CPASSERT(.NOT. ASSOCIATED(section))
1790 : CALL section_create(section, __LOCATION__, name="goodwin", &
1791 : description="This section specifies the input parameters for GOODWIN potential type. "// &
1792 : "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1793 37184 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1794 :
1795 37184 : NULLIFY (keyword)
1796 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1797 : description="Defines the atomic kind involved in the nonbond potential", &
1798 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1799 37184 : n_var=2)
1800 37184 : CALL section_add_keyword(section, keyword)
1801 37184 : CALL keyword_release(keyword)
1802 :
1803 : CALL keyword_create(keyword, __LOCATION__, name="VR0", &
1804 : description="Defines the VR0 parameter of the Goodwin potential", &
1805 : usage="VR0 {real}", type_of_var=real_t, &
1806 37184 : n_var=1, unit_str="K_e")
1807 37184 : CALL section_add_keyword(section, keyword)
1808 37184 : CALL keyword_release(keyword)
1809 :
1810 : CALL keyword_create(keyword, __LOCATION__, name="D", &
1811 : description="Defines the D parameter of the Goodwin potential", &
1812 : usage="D {real}", type_of_var=real_t, &
1813 37184 : n_var=1, unit_str="angstrom")
1814 37184 : CALL section_add_keyword(section, keyword)
1815 37184 : CALL keyword_release(keyword)
1816 :
1817 : CALL keyword_create(keyword, __LOCATION__, name="DC", &
1818 : description="Defines the DC parameter of the Goodwin potential", &
1819 : usage="DC {real}", type_of_var=real_t, &
1820 37184 : n_var=1, unit_str="angstrom")
1821 37184 : CALL section_add_keyword(section, keyword)
1822 37184 : CALL keyword_release(keyword)
1823 :
1824 : CALL keyword_create(keyword, __LOCATION__, name="M", &
1825 : description="Defines the M parameter of the Goodwin potential", &
1826 : usage="M {real}", type_of_var=integer_t, &
1827 37184 : n_var=1)
1828 37184 : CALL section_add_keyword(section, keyword)
1829 37184 : CALL keyword_release(keyword)
1830 :
1831 : CALL keyword_create(keyword, __LOCATION__, name="MC", &
1832 : description="Defines the MC parameter of the Goodwin potential", &
1833 : usage="MC {real}", type_of_var=integer_t, &
1834 37184 : n_var=1)
1835 37184 : CALL section_add_keyword(section, keyword)
1836 37184 : CALL keyword_release(keyword)
1837 :
1838 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1839 : description="Defines the cutoff parameter of the Goodwin potential", &
1840 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1841 : unit_str="angstrom"), &
1842 37184 : unit_str="angstrom")
1843 37184 : CALL section_add_keyword(section, keyword)
1844 37184 : CALL keyword_release(keyword)
1845 :
1846 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1847 : description="Defines the lower bound of the potential. If not set the range is the"// &
1848 : " full range generate by the spline", usage="RMIN {real}", &
1849 37184 : type_of_var=real_t, unit_str="angstrom")
1850 37184 : CALL section_add_keyword(section, keyword)
1851 37184 : CALL keyword_release(keyword)
1852 :
1853 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1854 : description="Defines the upper bound of the potential. If not set the range is the"// &
1855 : " full range generate by the spline", usage="RMAX {real}", &
1856 37184 : type_of_var=real_t, unit_str="angstrom")
1857 37184 : CALL section_add_keyword(section, keyword)
1858 37184 : CALL keyword_release(keyword)
1859 :
1860 37184 : END SUBROUTINE create_Goodwin_section
1861 :
1862 : ! **************************************************************************************************
1863 : !> \brief This section specifies the input parameters for IPBV potential type
1864 : !> \param section the section to create
1865 : !> \author teo
1866 : ! **************************************************************************************************
1867 9296 : SUBROUTINE create_ipbv_section(section)
1868 : TYPE(section_type), POINTER :: section
1869 :
1870 : TYPE(keyword_type), POINTER :: keyword
1871 :
1872 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1873 : CALL section_create(section, __LOCATION__, name="ipbv", &
1874 : description="This section specifies the input parameters for IPBV potential type. "// &
1875 : "Functional form: Implicit table function.", &
1876 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1877 :
1878 9296 : NULLIFY (keyword)
1879 :
1880 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1881 : description="Defines the atomic kind involved in the IPBV nonbond potential", &
1882 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1883 9296 : n_var=2)
1884 9296 : CALL section_add_keyword(section, keyword)
1885 9296 : CALL keyword_release(keyword)
1886 :
1887 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1888 : description="Defines the cutoff parameter of the IPBV potential", &
1889 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1890 : unit_str="angstrom"), &
1891 9296 : unit_str="angstrom")
1892 9296 : CALL section_add_keyword(section, keyword)
1893 9296 : CALL keyword_release(keyword)
1894 :
1895 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1896 : description="Defines the lower bound of the potential. If not set the range is the"// &
1897 : " full range generate by the spline", usage="RMIN {real}", &
1898 9296 : type_of_var=real_t, unit_str="angstrom")
1899 9296 : CALL section_add_keyword(section, keyword)
1900 9296 : CALL keyword_release(keyword)
1901 :
1902 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1903 : description="Defines the upper bound of the potential. If not set the range is the"// &
1904 : " full range generate by the spline", usage="RMAX {real}", &
1905 9296 : type_of_var=real_t, unit_str="angstrom")
1906 9296 : CALL section_add_keyword(section, keyword)
1907 9296 : CALL keyword_release(keyword)
1908 :
1909 9296 : END SUBROUTINE create_ipbv_section
1910 :
1911 : ! **************************************************************************************************
1912 : !> \brief This section specifies the input parameters for BMHFT potential type
1913 : !> \param section the section to create
1914 : !> \author teo
1915 : ! **************************************************************************************************
1916 9296 : SUBROUTINE create_BMHFT_section(section)
1917 : TYPE(section_type), POINTER :: section
1918 :
1919 : TYPE(keyword_type), POINTER :: keyword
1920 :
1921 9296 : CPASSERT(.NOT. ASSOCIATED(section))
1922 : CALL section_create(section, __LOCATION__, name="BMHFT", &
1923 : description="This section specifies the input parameters for BMHFT potential type. "// &
1924 : "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1925 : "Values available inside cp2k only for the Na/Cl pair.", &
1926 27888 : citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.)
1927 :
1928 9296 : NULLIFY (keyword)
1929 :
1930 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1931 : description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1932 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1933 9296 : n_var=2)
1934 9296 : CALL section_add_keyword(section, keyword)
1935 9296 : CALL keyword_release(keyword)
1936 :
1937 : CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", &
1938 : description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1939 : " at the moment only Na and Cl.", &
1940 : usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1941 9296 : n_var=2)
1942 9296 : CALL section_add_keyword(section, keyword)
1943 9296 : CALL keyword_release(keyword)
1944 :
1945 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1946 : description="Defines the cutoff parameter of the BMHFT potential", &
1947 : usage="RCUT {real}", default_r_val=7.8_dp, &
1948 9296 : unit_str="angstrom")
1949 9296 : CALL section_add_keyword(section, keyword)
1950 9296 : CALL keyword_release(keyword)
1951 :
1952 : CALL keyword_create(keyword, __LOCATION__, name="A", &
1953 : description="Defines the A parameter of the Fumi-Tosi Potential", &
1954 : usage="A {real}", type_of_var=real_t, &
1955 9296 : n_var=1, unit_str="hartree")
1956 9296 : CALL section_add_keyword(section, keyword)
1957 9296 : CALL keyword_release(keyword)
1958 :
1959 : CALL keyword_create(keyword, __LOCATION__, name="B", &
1960 : description="Defines the B parameter of the Fumi-Tosi Potential", &
1961 : usage="B {real}", type_of_var=real_t, &
1962 9296 : n_var=1, unit_str="angstrom^-1")
1963 9296 : CALL section_add_keyword(section, keyword)
1964 9296 : CALL keyword_release(keyword)
1965 :
1966 : CALL keyword_create(keyword, __LOCATION__, name="C", &
1967 : description="Defines the C parameter of the Fumi-Tosi Potential", &
1968 : usage="C {real}", type_of_var=real_t, &
1969 9296 : n_var=1, unit_str="hartree*angstrom^6")
1970 9296 : CALL section_add_keyword(section, keyword)
1971 9296 : CALL keyword_release(keyword)
1972 :
1973 : CALL keyword_create(keyword, __LOCATION__, name="D", &
1974 : description="Defines the D parameter of the Fumi-Tosi Potential", &
1975 : usage="D {real}", type_of_var=real_t, &
1976 9296 : n_var=1, unit_str="hartree*angstrom^8")
1977 9296 : CALL section_add_keyword(section, keyword)
1978 9296 : CALL keyword_release(keyword)
1979 :
1980 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1981 : description="Defines the lower bound of the potential. If not set the range is the"// &
1982 : " full range generate by the spline", usage="RMIN {real}", &
1983 9296 : type_of_var=real_t, unit_str="angstrom")
1984 9296 : CALL section_add_keyword(section, keyword)
1985 9296 : CALL keyword_release(keyword)
1986 :
1987 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1988 : description="Defines the upper bound of the potential. If not set the range is the"// &
1989 : " full range generate by the spline", usage="RMAX {real}", &
1990 9296 : type_of_var=real_t, unit_str="angstrom")
1991 9296 : CALL section_add_keyword(section, keyword)
1992 9296 : CALL keyword_release(keyword)
1993 :
1994 9296 : END SUBROUTINE create_BMHFT_section
1995 :
1996 : ! **************************************************************************************************
1997 : !> \brief This section specifies the input parameters for BMHFTD potential type
1998 : !> \param section the section to create
1999 : !> \par History
2000 : !> - Unused input keyword ORDER removed (18.10.2021, MK)
2001 : !> \author Mathieu Salanne 05.2010
2002 : ! **************************************************************************************************
2003 9296 : SUBROUTINE create_BMHFTD_section(section)
2004 : TYPE(section_type), POINTER :: section
2005 :
2006 : TYPE(keyword_type), POINTER :: keyword
2007 :
2008 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2009 : CALL section_create(section, __LOCATION__, name="BMHFTD", &
2010 : description="This section specifies the input parameters for the BMHFTD potential type. "// &
2011 : "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
2012 : "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
2013 : "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
2014 27888 : citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2015 :
2016 9296 : NULLIFY (keyword)
2017 :
2018 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2019 : description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
2020 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2021 9296 : n_var=2)
2022 9296 : CALL section_add_keyword(section, keyword)
2023 9296 : CALL keyword_release(keyword)
2024 :
2025 : CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", &
2026 : description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
2027 : " at the moment no species included.", &
2028 : usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2029 9296 : n_var=2)
2030 9296 : CALL section_add_keyword(section, keyword)
2031 9296 : CALL keyword_release(keyword)
2032 :
2033 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2034 : description="Defines the cutoff parameter of the BMHFTD potential", &
2035 : usage="RCUT {real}", default_r_val=7.8_dp, &
2036 9296 : unit_str="angstrom")
2037 9296 : CALL section_add_keyword(section, keyword)
2038 9296 : CALL keyword_release(keyword)
2039 :
2040 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2041 : description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
2042 : usage="A {real}", type_of_var=real_t, &
2043 9296 : n_var=1, unit_str="hartree")
2044 9296 : CALL section_add_keyword(section, keyword)
2045 9296 : CALL keyword_release(keyword)
2046 :
2047 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2048 : description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
2049 : usage="B {real}", type_of_var=real_t, &
2050 9296 : n_var=1, unit_str="angstrom^-1")
2051 9296 : CALL section_add_keyword(section, keyword)
2052 9296 : CALL keyword_release(keyword)
2053 :
2054 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2055 : description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
2056 : usage="C {real}", type_of_var=real_t, &
2057 9296 : n_var=1, unit_str="hartree*angstrom^6")
2058 9296 : CALL section_add_keyword(section, keyword)
2059 9296 : CALL keyword_release(keyword)
2060 :
2061 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2062 : description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
2063 : usage="D {real}", type_of_var=real_t, &
2064 9296 : n_var=1, unit_str="hartree*angstrom^8")
2065 9296 : CALL section_add_keyword(section, keyword)
2066 9296 : CALL keyword_release(keyword)
2067 :
2068 : CALL keyword_create(keyword, __LOCATION__, name="BD", &
2069 : description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2070 : "One or two parameter values are expected. If only one value is provided, then this "// &
2071 : "value will be used both for the 6th and the 8th order term.", &
2072 : usage="BD {real} {real}", type_of_var=real_t, &
2073 9296 : n_var=-1, unit_str="angstrom^-1")
2074 9296 : CALL section_add_keyword(section, keyword)
2075 9296 : CALL keyword_release(keyword)
2076 :
2077 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2078 : description="Defines the lower bound of the potential. If not set the range is the"// &
2079 : " full range generate by the spline", usage="RMIN {real}", &
2080 9296 : type_of_var=real_t, unit_str="angstrom")
2081 9296 : CALL section_add_keyword(section, keyword)
2082 9296 : CALL keyword_release(keyword)
2083 :
2084 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2085 : description="Defines the upper bound of the potential. If not set the range is the"// &
2086 : " full range generate by the spline", usage="RMAX {real}", &
2087 9296 : type_of_var=real_t, unit_str="angstrom")
2088 9296 : CALL section_add_keyword(section, keyword)
2089 9296 : CALL keyword_release(keyword)
2090 :
2091 9296 : END SUBROUTINE create_BMHFTD_section
2092 :
2093 : ! **************************************************************************************************
2094 : !> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2095 : !> \param section the section to create
2096 : !> \author MI
2097 : ! **************************************************************************************************
2098 9296 : SUBROUTINE create_Buck4r_section(section)
2099 : TYPE(section_type), POINTER :: section
2100 :
2101 : TYPE(keyword_type), POINTER :: keyword
2102 :
2103 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2104 : CALL section_create(section, __LOCATION__, name="BUCK4RANGES", &
2105 : description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2106 : " potential type."//newline// &
2107 : "| Range | Functional Form |"//newline// &
2108 : "| ----- | --------------- |"//newline// &
2109 : "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2110 : "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2111 : "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2112 : "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2113 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2114 :
2115 9296 : NULLIFY (keyword)
2116 :
2117 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2118 : description="Defines the atomic kind involved in the nonbond potential", &
2119 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2120 9296 : n_var=2)
2121 9296 : CALL section_add_keyword(section, keyword)
2122 9296 : CALL keyword_release(keyword)
2123 :
2124 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2125 : description="Defines the A parameter of the Buckingham potential", &
2126 : usage="A {real}", type_of_var=real_t, &
2127 9296 : n_var=1, unit_str="K_e")
2128 9296 : CALL section_add_keyword(section, keyword)
2129 9296 : CALL keyword_release(keyword)
2130 :
2131 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2132 : description="Defines the B parameter of the Buckingham potential", &
2133 : usage="B {real}", type_of_var=real_t, &
2134 9296 : n_var=1, unit_str="angstrom^-1")
2135 9296 : CALL section_add_keyword(section, keyword)
2136 9296 : CALL keyword_release(keyword)
2137 :
2138 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2139 : description="Defines the C parameter of the Buckingham potential", &
2140 : usage="C {real}", type_of_var=real_t, &
2141 9296 : n_var=1, unit_str="K_e*angstrom^6")
2142 9296 : CALL section_add_keyword(section, keyword)
2143 9296 : CALL keyword_release(keyword)
2144 :
2145 : CALL keyword_create(keyword, __LOCATION__, name="R1", &
2146 : description="Defines the upper bound of the first range ", &
2147 : usage="R1 {real}", type_of_var=real_t, &
2148 9296 : n_var=1, unit_str="angstrom")
2149 9296 : CALL section_add_keyword(section, keyword)
2150 9296 : CALL keyword_release(keyword)
2151 :
2152 : CALL keyword_create(keyword, __LOCATION__, name="R2", &
2153 : description="Defines the upper bound of the second range ", &
2154 : usage="R2 {real}", type_of_var=real_t, &
2155 9296 : n_var=1, unit_str="angstrom")
2156 9296 : CALL section_add_keyword(section, keyword)
2157 9296 : CALL keyword_release(keyword)
2158 :
2159 : CALL keyword_create(keyword, __LOCATION__, name="R3", &
2160 : description="Defines the upper bound of the third range ", &
2161 : usage="R3 {real}", type_of_var=real_t, &
2162 9296 : n_var=1, unit_str="angstrom")
2163 9296 : CALL section_add_keyword(section, keyword)
2164 9296 : CALL keyword_release(keyword)
2165 :
2166 : CALL keyword_create(keyword, __LOCATION__, name="POLY1", &
2167 : description="Coefficients of the polynomial used in the second range "// &
2168 : "This keyword can be repeated several times.", &
2169 : usage="POLY1 C1 C2 C3 ..", &
2170 9296 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2171 9296 : CALL section_add_keyword(section, keyword)
2172 9296 : CALL keyword_release(keyword)
2173 :
2174 : CALL keyword_create(keyword, __LOCATION__, name="POLY2", &
2175 : description="Coefficients of the polynomial used in the third range "// &
2176 : "This keyword can be repeated several times.", &
2177 : usage="POLY2 C1 C2 C3 ..", &
2178 9296 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2179 9296 : CALL section_add_keyword(section, keyword)
2180 9296 : CALL keyword_release(keyword)
2181 :
2182 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2183 : description="Defines the cutoff parameter of the Buckingham potential", &
2184 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2185 : unit_str="angstrom"), &
2186 9296 : unit_str="angstrom")
2187 9296 : CALL section_add_keyword(section, keyword)
2188 9296 : CALL keyword_release(keyword)
2189 :
2190 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2191 : description="Defines the lower bound of the potential. If not set the range is the"// &
2192 : " full range generate by the spline", usage="RMIN {real}", &
2193 9296 : type_of_var=real_t, unit_str="angstrom")
2194 9296 : CALL section_add_keyword(section, keyword)
2195 9296 : CALL keyword_release(keyword)
2196 :
2197 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2198 : description="Defines the upper bound of the potential. If not set the range is the"// &
2199 : " full range generate by the spline", usage="RMAX {real}", &
2200 9296 : type_of_var=real_t, unit_str="angstrom")
2201 9296 : CALL section_add_keyword(section, keyword)
2202 9296 : CALL keyword_release(keyword)
2203 :
2204 9296 : END SUBROUTINE create_Buck4r_section
2205 :
2206 : ! **************************************************************************************************
2207 : !> \brief This section specifies the input parameters for Buckingham + Morse potential type
2208 : !> \param section the section to create
2209 : !> \author MI
2210 : ! **************************************************************************************************
2211 9296 : SUBROUTINE create_Buckmorse_section(section)
2212 : TYPE(section_type), POINTER :: section
2213 :
2214 : TYPE(keyword_type), POINTER :: keyword
2215 :
2216 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2217 : CALL section_create( &
2218 : section, __LOCATION__, name="BUCKMORSE", &
2219 : description="This section specifies the input parameters for"// &
2220 : " Buckingham plus Morse potential type"// &
2221 : " Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.", &
2222 18592 : citations=[Yamada2000], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2223 :
2224 9296 : NULLIFY (keyword)
2225 :
2226 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2227 : description="Defines the atomic kind involved in the nonbond potential", &
2228 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2229 9296 : n_var=2)
2230 9296 : CALL section_add_keyword(section, keyword)
2231 9296 : CALL keyword_release(keyword)
2232 :
2233 : CALL keyword_create(keyword, __LOCATION__, name="F0", &
2234 : description="Defines the f0 parameter of Buckingham+Morse potential", &
2235 : usage="F0 {real}", type_of_var=real_t, &
2236 9296 : n_var=1, unit_str="K_e*angstrom^-1")
2237 9296 : CALL section_add_keyword(section, keyword)
2238 9296 : CALL keyword_release(keyword)
2239 :
2240 : CALL keyword_create(keyword, __LOCATION__, name="A1", &
2241 : description="Defines the A1 parameter of Buckingham+Morse potential", &
2242 : usage="A1 {real}", type_of_var=real_t, &
2243 9296 : n_var=1, unit_str="angstrom")
2244 9296 : CALL section_add_keyword(section, keyword)
2245 9296 : CALL keyword_release(keyword)
2246 :
2247 : CALL keyword_create(keyword, __LOCATION__, name="A2", &
2248 : description="Defines the A2 parameter of Buckingham+Morse potential", &
2249 : usage="A2 {real}", type_of_var=real_t, &
2250 9296 : n_var=1, unit_str="angstrom")
2251 9296 : CALL section_add_keyword(section, keyword)
2252 9296 : CALL keyword_release(keyword)
2253 :
2254 : CALL keyword_create(keyword, __LOCATION__, name="B1", &
2255 : description="Defines the B1 parameter of Buckingham+Morse potential", &
2256 : usage="B1 {real}", type_of_var=real_t, &
2257 9296 : n_var=1, unit_str="angstrom")
2258 9296 : CALL section_add_keyword(section, keyword)
2259 9296 : CALL keyword_release(keyword)
2260 :
2261 : CALL keyword_create(keyword, __LOCATION__, name="B2", &
2262 : description="Defines the B2 parameter of Buckingham+Morse potential", &
2263 : usage="B2 {real}", type_of_var=real_t, &
2264 9296 : n_var=1, unit_str="angstrom")
2265 9296 : CALL section_add_keyword(section, keyword)
2266 9296 : CALL keyword_release(keyword)
2267 :
2268 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2269 : description="Defines the C parameter of Buckingham+Morse potential", &
2270 : usage="C {real}", type_of_var=real_t, &
2271 9296 : n_var=1, unit_str="K_e*angstrom^6")
2272 9296 : CALL section_add_keyword(section, keyword)
2273 9296 : CALL keyword_release(keyword)
2274 :
2275 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2276 : description="Defines the amplitude for the Morse part ", &
2277 : usage="D {real}", type_of_var=real_t, &
2278 9296 : n_var=1, unit_str="K_e")
2279 9296 : CALL section_add_keyword(section, keyword)
2280 9296 : CALL keyword_release(keyword)
2281 :
2282 : CALL keyword_create(keyword, __LOCATION__, name="R0", &
2283 : description="Defines the equilibrium distance for the Morse part ", &
2284 : usage="R0 {real}", type_of_var=real_t, &
2285 9296 : n_var=1, unit_str="angstrom")
2286 9296 : CALL section_add_keyword(section, keyword)
2287 9296 : CALL keyword_release(keyword)
2288 :
2289 : CALL keyword_create(keyword, __LOCATION__, name="Beta", &
2290 : description="Defines the width for the Morse part ", &
2291 : usage="Beta {real}", type_of_var=real_t, &
2292 9296 : n_var=1, unit_str="angstrom^-1")
2293 9296 : CALL section_add_keyword(section, keyword)
2294 9296 : CALL keyword_release(keyword)
2295 :
2296 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2297 : description="Defines the cutoff parameter of the Buckingham potential", &
2298 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2299 : unit_str="angstrom"), &
2300 9296 : unit_str="angstrom")
2301 9296 : CALL section_add_keyword(section, keyword)
2302 9296 : CALL keyword_release(keyword)
2303 :
2304 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2305 : description="Defines the lower bound of the potential. If not set the range is the"// &
2306 : " full range generate by the spline", usage="RMIN {real}", &
2307 9296 : type_of_var=real_t, unit_str="angstrom")
2308 9296 : CALL section_add_keyword(section, keyword)
2309 9296 : CALL keyword_release(keyword)
2310 :
2311 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2312 : description="Defines the upper bound of the potential. If not set the range is the"// &
2313 : " full range generate by the spline", usage="RMAX {real}", &
2314 9296 : type_of_var=real_t, unit_str="angstrom")
2315 9296 : CALL section_add_keyword(section, keyword)
2316 9296 : CALL keyword_release(keyword)
2317 :
2318 9296 : END SUBROUTINE create_Buckmorse_section
2319 :
2320 : ! **************************************************************************************************
2321 : !> \brief This section specifies the input parameters for Tersoff potential type
2322 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2323 : !> \param section ...
2324 : ! **************************************************************************************************
2325 9296 : SUBROUTINE create_Tersoff_section(section)
2326 : TYPE(section_type), POINTER :: section
2327 :
2328 : TYPE(keyword_type), POINTER :: keyword
2329 :
2330 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2331 : CALL section_create(section, __LOCATION__, name="TERSOFF", &
2332 : description="This section specifies the input parameters for Tersoff potential type.", &
2333 18592 : citations=[Tersoff1988], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2334 :
2335 9296 : NULLIFY (keyword)
2336 :
2337 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2338 : description="Defines the atomic kind involved in the nonbond potential", &
2339 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2340 9296 : n_var=2)
2341 9296 : CALL section_add_keyword(section, keyword)
2342 9296 : CALL keyword_release(keyword)
2343 :
2344 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2345 : description="Defines the A parameter of Tersoff potential", &
2346 : usage="A {real}", type_of_var=real_t, &
2347 : default_r_val=cp_unit_to_cp2k(value=1.8308E3_dp, &
2348 : unit_str="eV"), &
2349 9296 : n_var=1, unit_str="eV")
2350 9296 : CALL section_add_keyword(section, keyword)
2351 9296 : CALL keyword_release(keyword)
2352 :
2353 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2354 : description="Defines the B parameter of Tersoff potential", &
2355 : usage="B {real}", type_of_var=real_t, &
2356 : default_r_val=cp_unit_to_cp2k(value=4.7118E2_dp, &
2357 : unit_str="eV"), &
2358 9296 : n_var=1, unit_str="eV")
2359 9296 : CALL section_add_keyword(section, keyword)
2360 9296 : CALL keyword_release(keyword)
2361 :
2362 : CALL keyword_create(keyword, __LOCATION__, name="lambda1", &
2363 : description="Defines the lambda1 parameter of Tersoff potential", &
2364 : usage="lambda1 {real}", type_of_var=real_t, &
2365 : default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2366 : unit_str="angstrom^-1"), &
2367 9296 : n_var=1, unit_str="angstrom^-1")
2368 9296 : CALL section_add_keyword(section, keyword)
2369 9296 : CALL keyword_release(keyword)
2370 :
2371 : CALL keyword_create(keyword, __LOCATION__, name="lambda2", &
2372 : description="Defines the lambda2 parameter of Tersoff potential", &
2373 : usage="lambda2 {real}", type_of_var=real_t, &
2374 : default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2375 : unit_str="angstrom^-1"), &
2376 9296 : n_var=1, unit_str="angstrom^-1")
2377 9296 : CALL section_add_keyword(section, keyword)
2378 9296 : CALL keyword_release(keyword)
2379 :
2380 : CALL keyword_create(keyword, __LOCATION__, name="alpha", &
2381 : description="Defines the alpha parameter of Tersoff potential", &
2382 : usage="alpha {real}", type_of_var=real_t, &
2383 : default_r_val=0.0_dp, &
2384 9296 : n_var=1)
2385 9296 : CALL section_add_keyword(section, keyword)
2386 9296 : CALL keyword_release(keyword)
2387 :
2388 : CALL keyword_create(keyword, __LOCATION__, name="beta", &
2389 : description="Defines the beta parameter of Tersoff potential", &
2390 : usage="beta {real}", type_of_var=real_t, &
2391 : default_r_val=1.0999E-6_dp, &
2392 9296 : n_var=1, unit_str="")
2393 9296 : CALL section_add_keyword(section, keyword)
2394 9296 : CALL keyword_release(keyword)
2395 :
2396 : CALL keyword_create(keyword, __LOCATION__, name="n", &
2397 : description="Defines the n parameter of Tersoff potential", &
2398 : usage="n {real}", type_of_var=real_t, &
2399 : default_r_val=7.8734E-1_dp, &
2400 9296 : n_var=1, unit_str="")
2401 9296 : CALL section_add_keyword(section, keyword)
2402 9296 : CALL keyword_release(keyword)
2403 :
2404 : CALL keyword_create(keyword, __LOCATION__, name="c", &
2405 : description="Defines the c parameter of Tersoff potential", &
2406 : usage="c {real}", type_of_var=real_t, &
2407 : default_r_val=1.0039E5_dp, &
2408 9296 : n_var=1, unit_str="")
2409 9296 : CALL section_add_keyword(section, keyword)
2410 9296 : CALL keyword_release(keyword)
2411 :
2412 : CALL keyword_create(keyword, __LOCATION__, name="d", &
2413 : description="Defines the d parameter of Tersoff potential", &
2414 : usage="d {real}", type_of_var=real_t, &
2415 : default_r_val=1.6218E1_dp, &
2416 9296 : n_var=1, unit_str="")
2417 9296 : CALL section_add_keyword(section, keyword)
2418 9296 : CALL keyword_release(keyword)
2419 :
2420 : CALL keyword_create(keyword, __LOCATION__, name="h", &
2421 : description="Defines the h parameter of Tersoff potential", &
2422 : usage="h {real}", type_of_var=real_t, &
2423 : default_r_val=-5.9826E-1_dp, &
2424 9296 : n_var=1, unit_str="")
2425 9296 : CALL section_add_keyword(section, keyword)
2426 9296 : CALL keyword_release(keyword)
2427 :
2428 : CALL keyword_create(keyword, __LOCATION__, name="lambda3", &
2429 : description="Defines the lambda3 parameter of Tersoff potential", &
2430 : usage="lambda3 {real}", type_of_var=real_t, &
2431 : default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2432 : unit_str="angstrom^-1"), &
2433 9296 : n_var=1, unit_str="angstrom^-1")
2434 9296 : CALL section_add_keyword(section, keyword)
2435 9296 : CALL keyword_release(keyword)
2436 :
2437 : CALL keyword_create(keyword, __LOCATION__, name="bigR", &
2438 : description="Defines the bigR parameter of Tersoff potential", &
2439 : usage="bigR {real}", type_of_var=real_t, &
2440 : default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2441 : unit_str="angstrom"), &
2442 9296 : n_var=1, unit_str="angstrom")
2443 9296 : CALL section_add_keyword(section, keyword)
2444 9296 : CALL keyword_release(keyword)
2445 :
2446 : CALL keyword_create(keyword, __LOCATION__, name="bigD", &
2447 : description="Defines the D parameter of Tersoff potential", &
2448 : usage="bigD {real}", type_of_var=real_t, &
2449 : default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2450 : unit_str="angstrom"), &
2451 9296 : n_var=1, unit_str="angstrom")
2452 9296 : CALL section_add_keyword(section, keyword)
2453 9296 : CALL keyword_release(keyword)
2454 :
2455 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2456 : description="Defines the cutoff parameter of the tersoff potential."// &
2457 : " This parameter is in principle already defined by the values of"// &
2458 : " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2459 : " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2460 : " the same consistent definition of RCUT for all potentials.", &
2461 : usage="RCUT {real}", type_of_var=real_t, &
2462 9296 : n_var=1, unit_str="angstrom")
2463 9296 : CALL section_add_keyword(section, keyword)
2464 9296 : CALL keyword_release(keyword)
2465 :
2466 9296 : END SUBROUTINE create_Tersoff_section
2467 :
2468 : ! **************************************************************************************************
2469 : !> \brief This section specifies the input parameters for Siepmann-Sprik
2470 : !> potential type
2471 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2472 : !> \param section ...
2473 : ! **************************************************************************************************
2474 9296 : SUBROUTINE create_Siepmann_section(section)
2475 : TYPE(section_type), POINTER :: section
2476 :
2477 : TYPE(keyword_type), POINTER :: keyword
2478 :
2479 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2480 : CALL section_create(section, __LOCATION__, name="SIEPMANN", &
2481 : description="This section specifies the input parameters for the"// &
2482 : " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2483 : " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2484 : " have to be given via the GENPOT section. The terms T3+T4"// &
2485 : " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2486 : " potential is designed for water-metal chemisorption.", &
2487 18592 : citations=[Siepmann1995], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2488 :
2489 9296 : NULLIFY (keyword)
2490 :
2491 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2492 : description="Defines the atomic kind involved in the nonbond potential", &
2493 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2494 9296 : n_var=2)
2495 9296 : CALL section_add_keyword(section, keyword)
2496 9296 : CALL keyword_release(keyword)
2497 :
2498 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2499 : description="Defines the B parameter of Siepmann potential", &
2500 : usage="B {real}", type_of_var=real_t, &
2501 : default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2502 : unit_str="angstrom"), &
2503 9296 : n_var=1, unit_str="angstrom")
2504 9296 : CALL section_add_keyword(section, keyword)
2505 9296 : CALL keyword_release(keyword)
2506 :
2507 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2508 : description="Defines the D parameter of Siepmann potential", &
2509 : usage="D {real}", type_of_var=real_t, &
2510 : default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2511 : unit_str="internal_cp2k"), &
2512 9296 : n_var=1, unit_str="internal_cp2k")
2513 9296 : CALL section_add_keyword(section, keyword)
2514 9296 : CALL keyword_release(keyword)
2515 :
2516 : CALL keyword_create(keyword, __LOCATION__, name="E", &
2517 : description="Defines the E parameter of Siepmann potential", &
2518 : usage="E {real}", type_of_var=real_t, &
2519 : default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2520 : unit_str="internal_cp2k"), &
2521 9296 : n_var=1, unit_str="internal_cp2k")
2522 9296 : CALL section_add_keyword(section, keyword)
2523 9296 : CALL keyword_release(keyword)
2524 :
2525 : CALL keyword_create(keyword, __LOCATION__, name="F", &
2526 : description="Defines the F parameter of Siepmann potential", &
2527 : usage="F {real}", type_of_var=real_t, &
2528 9296 : default_r_val=13.3_dp, n_var=1)
2529 9296 : CALL section_add_keyword(section, keyword)
2530 9296 : CALL keyword_release(keyword)
2531 : !
2532 : CALL keyword_create(keyword, __LOCATION__, name="beta", &
2533 : description="Defines the beta parameter of Siepmann potential", &
2534 : usage="beta {real}", type_of_var=real_t, &
2535 9296 : default_r_val=10.0_dp, n_var=1)
2536 9296 : CALL section_add_keyword(section, keyword)
2537 9296 : CALL keyword_release(keyword)
2538 : !
2539 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2540 : description="Defines the cutoff parameter of Siepmann potential", &
2541 : usage="RCUT {real}", type_of_var=real_t, &
2542 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2543 : unit_str="angstrom"), &
2544 9296 : n_var=1, unit_str="angstrom")
2545 9296 : CALL section_add_keyword(section, keyword)
2546 9296 : CALL keyword_release(keyword)
2547 : !
2548 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_OH_FORMATION", &
2549 : description=" The Siepmann-Sprik potential is actually designed for intact"// &
2550 : " water molecules only. If water is treated at the QM level,"// &
2551 : " water molecules can potentially dissociate, i.e."// &
2552 : " some O-H bonds might be stretched leading temporarily"// &
2553 : " to the formation of OH- ions. This keyword allows the"// &
2554 : " the formation of such ions. The T3 term (dipole term)"// &
2555 : " is then switched off for evaluating the interaction"// &
2556 : " between the OH- ion and the metal.", &
2557 : usage="ALLOW_OH_FORMATION TRUE", &
2558 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2559 9296 : CALL section_add_keyword(section, keyword)
2560 9296 : CALL keyword_release(keyword)
2561 :
2562 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_H3O_FORMATION", &
2563 : description=" The Siepmann-Sprik potential is designed for intact water"// &
2564 : " molecules only. If water is treated at the QM level"// &
2565 : " and an acid is present, hydronium ions might occur."// &
2566 : " This keyword allows the formation of hydronium ions."// &
2567 : " The T3 term (dipole term) is switched off for evaluating"// &
2568 : " the interaction between hydronium and the metal.", &
2569 : usage="ALLOW_H3O_FORMATION TRUE", &
2570 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2571 9296 : CALL section_add_keyword(section, keyword)
2572 9296 : CALL keyword_release(keyword)
2573 :
2574 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_O_FORMATION", &
2575 : description=" The Siepmann-Sprik potential is actually designed for intact"// &
2576 : " water molecules only. If water is treated at the QM level,"// &
2577 : " water molecules can potentially dissociate, i.e."// &
2578 : " some O-H bonds might be stretched leading temporarily"// &
2579 : " to the formation of O^2- ions. This keyword allows the"// &
2580 : " the formation of such ions. The T3 term (dipole term)"// &
2581 : " is then switched off for evaluating the interaction"// &
2582 : " between the O^2- ion and the metal.", &
2583 : usage="ALLOW_O_FORMATION .TRUE.", &
2584 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2585 9296 : CALL section_add_keyword(section, keyword)
2586 9296 : CALL keyword_release(keyword)
2587 :
2588 9296 : END SUBROUTINE create_Siepmann_section
2589 :
2590 : ! **************************************************************************************************
2591 : !> \brief This section specifies the input parameters for GAL19
2592 : !> potential type
2593 : !> (??)
2594 : !> \param section ...
2595 : ! **************************************************************************************************
2596 9296 : SUBROUTINE create_Gal_section(section)
2597 : TYPE(section_type), POINTER :: section
2598 :
2599 : TYPE(keyword_type), POINTER :: keyword
2600 : TYPE(section_type), POINTER :: subsection
2601 :
2602 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2603 : CALL section_create(section, __LOCATION__, name="GAL19", &
2604 : description="Implementation of the GAL19 forcefield, see associated paper", &
2605 18592 : citations=[Clabaut2020], n_keywords=1, n_subsections=1, repeats=.TRUE.)
2606 :
2607 9296 : NULLIFY (keyword, subsection)
2608 :
2609 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2610 : description="Defines the atomic kind involved in the nonbond potential", &
2611 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2612 9296 : n_var=2)
2613 9296 : CALL section_add_keyword(section, keyword)
2614 9296 : CALL keyword_release(keyword)
2615 :
2616 : CALL keyword_create(keyword, __LOCATION__, name="METALS", &
2617 : description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2618 : usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2619 9296 : n_var=2)
2620 9296 : CALL section_add_keyword(section, keyword)
2621 9296 : CALL keyword_release(keyword)
2622 :
2623 : CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
2624 : description="Defines the epsilon_a parameter of GAL19 potential", &
2625 : usage="epsilon {real}", type_of_var=real_t, &
2626 : default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2627 : unit_str="kcalmol"), &
2628 9296 : n_var=1, unit_str="kcalmol")
2629 9296 : CALL section_add_keyword(section, keyword)
2630 9296 : CALL keyword_release(keyword)
2631 :
2632 : CALL keyword_create(keyword, __LOCATION__, name="bxy", &
2633 : description="Defines the b perpendicular parameter of GAL19 potential", &
2634 : usage="bxy {real}", type_of_var=real_t, &
2635 : default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2636 : unit_str="internal_cp2k"), &
2637 9296 : n_var=1, unit_str="angstrom^-2")
2638 9296 : CALL section_add_keyword(section, keyword)
2639 9296 : CALL keyword_release(keyword)
2640 :
2641 : CALL keyword_create(keyword, __LOCATION__, name="bz", &
2642 : description="Defines the b parallel parameter of GAL19 potential", &
2643 : usage="bz {real}", type_of_var=real_t, &
2644 : default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2645 : unit_str="internal_cp2k"), &
2646 9296 : n_var=1, unit_str="angstrom^-2")
2647 9296 : CALL section_add_keyword(section, keyword)
2648 9296 : CALL keyword_release(keyword)
2649 :
2650 : CALL keyword_create(keyword, __LOCATION__, name="r", &
2651 : description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2652 : "This is the only parameter that is shared between the two section of the "// &
2653 : "forcefield in the case of two metals (alloy). "// &
2654 : "If one metal only is present, a second number should be given but won't be read", &
2655 9296 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2656 9296 : CALL section_add_keyword(section, keyword)
2657 9296 : CALL keyword_release(keyword)
2658 :
2659 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
2660 : description="Defines the a1 parameter of GAL19 potential", &
2661 : usage="a1 {real}", type_of_var=real_t, &
2662 9296 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2663 9296 : CALL section_add_keyword(section, keyword)
2664 9296 : CALL keyword_release(keyword)
2665 :
2666 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
2667 : description="Defines the a2 parameter of GAL19 potential", &
2668 : usage="a2 {real}", type_of_var=real_t, &
2669 9296 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2670 9296 : CALL section_add_keyword(section, keyword)
2671 9296 : CALL keyword_release(keyword)
2672 :
2673 : CALL keyword_create(keyword, __LOCATION__, name="a3", &
2674 : description="Defines the a3 parameter of GAL19 potential", &
2675 : usage="a3 {real}", type_of_var=real_t, &
2676 9296 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2677 9296 : CALL section_add_keyword(section, keyword)
2678 9296 : CALL keyword_release(keyword)
2679 :
2680 : CALL keyword_create(keyword, __LOCATION__, name="a4", &
2681 : description="Defines the a4 parameter of GAL19 potential", &
2682 : usage="a4 {real}", type_of_var=real_t, &
2683 9296 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2684 9296 : CALL section_add_keyword(section, keyword)
2685 9296 : CALL keyword_release(keyword)
2686 :
2687 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2688 : description="Defines the A parameter of GAL19 potential", &
2689 : usage="A {real}", type_of_var=real_t, &
2690 9296 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2691 9296 : CALL section_add_keyword(section, keyword)
2692 9296 : CALL keyword_release(keyword)
2693 :
2694 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2695 : description="Defines the B parameter of GAL19 potential", &
2696 : usage="B {real}", type_of_var=real_t, &
2697 9296 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2698 9296 : CALL section_add_keyword(section, keyword)
2699 9296 : CALL keyword_release(keyword)
2700 :
2701 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2702 : description="Defines the C parameter of GAL19 potential", &
2703 : usage="C {real}", type_of_var=real_t, &
2704 9296 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2705 9296 : CALL section_add_keyword(section, keyword)
2706 9296 : CALL keyword_release(keyword)
2707 :
2708 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2709 : description="Defines the cutoff parameter of GAL19 potential", &
2710 : usage="RCUT {real}", type_of_var=real_t, &
2711 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2712 : unit_str="angstrom"), &
2713 9296 : n_var=1, unit_str="angstrom")
2714 9296 : CALL section_add_keyword(section, keyword)
2715 9296 : CALL keyword_release(keyword)
2716 : CALL keyword_create(keyword, __LOCATION__, name="Fit_express", &
2717 : description="Demands the particular output needed to a least square fit", &
2718 : usage="Fit_express TRUE", &
2719 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2720 9296 : CALL section_add_keyword(section, keyword)
2721 9296 : CALL keyword_release(keyword)
2722 9296 : CALL create_GCN_section(subsection)
2723 9296 : CALL section_add_subsection(section, subsection)
2724 9296 : CALL section_release(subsection)
2725 :
2726 9296 : END SUBROUTINE create_Gal_section
2727 :
2728 : ! **************************************************************************************************
2729 : !> \brief This section specifies the input parameters for GAL21
2730 : !> potential type
2731 : !> (??)
2732 : !> \param section ...
2733 : ! **************************************************************************************************
2734 9296 : SUBROUTINE create_Gal21_section(section)
2735 : TYPE(section_type), POINTER :: section
2736 :
2737 : TYPE(keyword_type), POINTER :: keyword
2738 : TYPE(section_type), POINTER :: subsection
2739 :
2740 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2741 : CALL section_create(section, __LOCATION__, name="GAL21", &
2742 : description="Implementation of the GAL21 forcefield, see associated paper", &
2743 18592 : citations=[Clabaut2021], n_keywords=1, n_subsections=1, repeats=.TRUE.)
2744 :
2745 9296 : NULLIFY (keyword, subsection)
2746 :
2747 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2748 : description="Defines the atomic kind involved in the nonbond potential", &
2749 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2750 9296 : n_var=2)
2751 9296 : CALL section_add_keyword(section, keyword)
2752 9296 : CALL keyword_release(keyword)
2753 :
2754 : CALL keyword_create(keyword, __LOCATION__, name="METALS", &
2755 : description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2756 : usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2757 9296 : n_var=2)
2758 9296 : CALL section_add_keyword(section, keyword)
2759 9296 : CALL keyword_release(keyword)
2760 :
2761 : CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
2762 : description="Defines the epsilon parameter of GAL21 potential", &
2763 : usage="epsilon {real} {real} {real}", type_of_var=real_t, &
2764 9296 : n_var=3, unit_str="kcalmol")
2765 9296 : CALL section_add_keyword(section, keyword)
2766 9296 : CALL keyword_release(keyword)
2767 :
2768 : CALL keyword_create(keyword, __LOCATION__, name="bxy", &
2769 : description="Defines the b perpendicular parameter of GAL21 potential", &
2770 : usage="bxy {real} {real}", type_of_var=real_t, &
2771 9296 : n_var=2, unit_str="angstrom^-2")
2772 9296 : CALL section_add_keyword(section, keyword)
2773 9296 : CALL keyword_release(keyword)
2774 :
2775 : CALL keyword_create(keyword, __LOCATION__, name="bz", &
2776 : description="Defines the b parallel parameter of GAL21 potential", &
2777 : usage="bz {real} {real}", type_of_var=real_t, &
2778 9296 : n_var=2, unit_str="angstrom^-2")
2779 9296 : CALL section_add_keyword(section, keyword)
2780 9296 : CALL keyword_release(keyword)
2781 :
2782 : CALL keyword_create(keyword, __LOCATION__, name="r", &
2783 : description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2784 : "This is the only parameter that is shared between the two section of "// &
2785 : "the forcefield in the case of two metals (alloy). "// &
2786 : "If one metal only is present, a second number should be given but won't be read", &
2787 9296 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2788 9296 : CALL section_add_keyword(section, keyword)
2789 9296 : CALL keyword_release(keyword)
2790 :
2791 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
2792 : description="Defines the a1 parameter of GAL21 potential", &
2793 : usage="a1 {real} {real} {real}", type_of_var=real_t, &
2794 9296 : n_var=3, unit_str="kcalmol")
2795 9296 : CALL section_add_keyword(section, keyword)
2796 9296 : CALL keyword_release(keyword)
2797 :
2798 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
2799 : description="Defines the a2 parameter of GAL21 potential", &
2800 : usage="a2 {real} {real} {real}", type_of_var=real_t, &
2801 9296 : n_var=3, unit_str="kcalmol")
2802 9296 : CALL section_add_keyword(section, keyword)
2803 9296 : CALL keyword_release(keyword)
2804 :
2805 : CALL keyword_create(keyword, __LOCATION__, name="a3", &
2806 : description="Defines the a3 parameter of GAL21 potential", &
2807 : usage="a3 {real} {real} {real}", type_of_var=real_t, &
2808 9296 : n_var=3, unit_str="kcalmol")
2809 9296 : CALL section_add_keyword(section, keyword)
2810 9296 : CALL keyword_release(keyword)
2811 :
2812 : CALL keyword_create(keyword, __LOCATION__, name="a4", &
2813 : description="Defines the a4 parameter of GAL21 potential", &
2814 : usage="a4 {real} {real} {real}", type_of_var=real_t, &
2815 9296 : n_var=3, unit_str="kcalmol")
2816 9296 : CALL section_add_keyword(section, keyword)
2817 9296 : CALL keyword_release(keyword)
2818 :
2819 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2820 : description="Defines the A parameter of GAL21 potential", &
2821 : usage="A {real} {real}", type_of_var=real_t, &
2822 9296 : n_var=2, unit_str="kcalmol")
2823 9296 : CALL section_add_keyword(section, keyword)
2824 9296 : CALL keyword_release(keyword)
2825 :
2826 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2827 : description="Defines the B parameter of GAL21 potential", &
2828 : usage="B {real} {real}", type_of_var=real_t, &
2829 9296 : n_var=2, unit_str="angstrom^-1")
2830 9296 : CALL section_add_keyword(section, keyword)
2831 9296 : CALL keyword_release(keyword)
2832 :
2833 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2834 : description="Defines the C parameter of GAL21 potential", &
2835 : usage="C {real}", type_of_var=real_t, &
2836 9296 : n_var=1, unit_str="angstrom^6*kcalmol")
2837 9296 : CALL section_add_keyword(section, keyword)
2838 9296 : CALL keyword_release(keyword)
2839 :
2840 : CALL keyword_create(keyword, __LOCATION__, name="AH", &
2841 : description="Defines the AH parameter of GAL21 potential", &
2842 : usage="AH {real} {real}", type_of_var=real_t, &
2843 9296 : n_var=2, unit_str="kcalmol")
2844 9296 : CALL section_add_keyword(section, keyword)
2845 9296 : CALL keyword_release(keyword)
2846 :
2847 : CALL keyword_create(keyword, __LOCATION__, name="BH", &
2848 : description="Defines the BH parameter of GAL21 potential", &
2849 : usage="BH {real} {real}", type_of_var=real_t, &
2850 9296 : n_var=2, unit_str="angstrom^-1")
2851 9296 : CALL section_add_keyword(section, keyword)
2852 9296 : CALL keyword_release(keyword)
2853 :
2854 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2855 : description="Defines the cutoff parameter of GAL21 potential", &
2856 : usage="RCUT {real}", type_of_var=real_t, &
2857 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2858 : unit_str="angstrom"), &
2859 9296 : n_var=1, unit_str="angstrom")
2860 9296 : CALL section_add_keyword(section, keyword)
2861 9296 : CALL keyword_release(keyword)
2862 :
2863 : CALL keyword_create(keyword, __LOCATION__, name="Fit_express", &
2864 : description="Demands the particular output needed to a least square fit", &
2865 : usage="Fit_express TRUE", &
2866 9296 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2867 9296 : CALL section_add_keyword(section, keyword)
2868 9296 : CALL keyword_release(keyword)
2869 :
2870 9296 : CALL create_GCN_section(subsection)
2871 9296 : CALL section_add_subsection(section, subsection)
2872 9296 : CALL section_release(subsection)
2873 :
2874 9296 : END SUBROUTINE create_Gal21_section
2875 :
2876 : ! **************************************************************************************************
2877 : !> \brief This section specifies the input parameters for TABPOT potential type
2878 : !> \param section the section to create
2879 : !> \author teo, Alex Mironenko, Da Teng
2880 : ! **************************************************************************************************
2881 9296 : SUBROUTINE create_TABPOT_section(section)
2882 :
2883 : TYPE(section_type), POINTER :: section
2884 :
2885 : TYPE(keyword_type), POINTER :: keyword
2886 :
2887 9296 : CPASSERT(.NOT. ASSOCIATED(section))
2888 :
2889 : CALL section_create(section, __LOCATION__, name="TABPOT", &
2890 : description="This section specifies the input parameters for TABPOT potential type.", &
2891 9296 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2892 :
2893 9296 : NULLIFY (keyword)
2894 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2895 : description="Defines the atomic kind involved", &
2896 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2897 9296 : n_var=2)
2898 9296 : CALL section_add_keyword(section, keyword)
2899 9296 : CALL keyword_release(keyword)
2900 :
2901 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
2902 : variants=["PARMFILE"], &
2903 : description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2904 : "File structure: the third line of the potential file contains a title. "// &
2905 : "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2906 : "Follow "// &
2907 : "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2908 18592 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2909 9296 : CALL section_add_keyword(section, keyword)
2910 9296 : CALL keyword_release(keyword)
2911 :
2912 9296 : END SUBROUTINE create_TABPOT_section
2913 :
2914 : ! **************************************************************************************************
2915 : !> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2916 : !> potential type
2917 : !> (??)
2918 : !> \param section ...
2919 : ! **************************************************************************************************
2920 18592 : SUBROUTINE create_GCN_section(section)
2921 : TYPE(section_type), POINTER :: section
2922 :
2923 : TYPE(keyword_type), POINTER :: keyword
2924 :
2925 18592 : CPASSERT(.NOT. ASSOCIATED(section))
2926 : CALL section_create(section, __LOCATION__, name="GCN", &
2927 : description="Allow to specify the generalized coordination number of the atoms. "// &
2928 : "Those numbers msust be generated by another program ", &
2929 18592 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2930 :
2931 18592 : NULLIFY (keyword)
2932 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2933 : description="Value of the GCN for the individual atom. Order MUST reflect"// &
2934 : " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", &
2935 18592 : default_r_val=0.0_dp, type_of_var=real_t)
2936 18592 : CALL section_add_keyword(section, keyword)
2937 18592 : CALL keyword_release(keyword)
2938 :
2939 18592 : END SUBROUTINE create_GCN_section
2940 :
2941 : ! **************************************************************************************************
2942 : !> \brief creates the input section for the qs part
2943 : !> \param print_key ...
2944 : !> \param label ...
2945 : !> \param print_level ...
2946 : !> \author teo
2947 : ! **************************************************************************************************
2948 102508 : SUBROUTINE create_dipoles_section(print_key, label, print_level)
2949 : TYPE(section_type), POINTER :: print_key
2950 : CHARACTER(LEN=*), INTENT(IN) :: label
2951 : INTEGER, INTENT(IN) :: print_level
2952 :
2953 : TYPE(keyword_type), POINTER :: keyword
2954 :
2955 102508 : CPASSERT(.NOT. ASSOCIATED(print_key))
2956 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=TRIM(label), &
2957 : description="Section controlling the calculation of "//TRIM(label)//"."// &
2958 : " Note that the result in the periodic case might be defined modulo a certain period,"// &
2959 : " determined by the lattice vectors. During MD, this can lead to jumps.", &
2960 102508 : print_level=print_level, filename="__STD_OUT__")
2961 :
2962 102508 : NULLIFY (keyword)
2963 : CALL keyword_create(keyword, __LOCATION__, &
2964 : name="PERIODIC", &
2965 : description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// &
2966 : "The latter normally requires that the CELL is periodic NONE.", &
2967 : usage="PERIODIC {logical}", &
2968 : repeats=.FALSE., &
2969 : n_var=1, &
2970 102508 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2971 102508 : CALL section_add_keyword(print_key, keyword)
2972 102508 : CALL keyword_release(keyword)
2973 :
2974 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
2975 : variants=s2a("REF"), &
2976 : description="Define the reference point for the calculation of the electrostatic moment.", &
2977 : usage="REFERENCE COM", &
2978 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
2979 : enum_desc=s2a("Use Center of Mass", &
2980 : "Use Center of Atomic Charges", &
2981 : "Use User Defined Point (Keyword:REF_POINT)", &
2982 : "Use Origin of Coordinate System"), &
2983 : enum_i_vals=[use_mom_ref_com, &
2984 : use_mom_ref_coac, &
2985 : use_mom_ref_user, &
2986 : use_mom_ref_zero], &
2987 102508 : default_i_val=use_mom_ref_zero)
2988 102508 : CALL section_add_keyword(print_key, keyword)
2989 102508 : CALL keyword_release(keyword)
2990 :
2991 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2992 : variants=s2a("REF_POINT"), &
2993 : description="Fixed reference point for the calculations of the electrostatic moment.", &
2994 : usage="REFERENCE_POINT x y z", &
2995 : repeats=.FALSE., &
2996 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
2997 : type_of_var=real_t, &
2998 102508 : unit_str='bohr')
2999 102508 : CALL section_add_keyword(print_key, keyword)
3000 102508 : CALL keyword_release(keyword)
3001 102508 : END SUBROUTINE create_dipoles_section
3002 :
3003 : END MODULE input_cp2k_mm
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