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 : Batatia2022, Batzner2022, Bochkarev2024, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, &
19 : Drautz2019, Foiles1986, Lysogorskiy2021, Mitchell1993, Musaelian2023, Siepmann1995, &
20 : Tan2025, Tersoff1988, Tosi1964a, Tosi1964b, Wang2018, Yamada2000, Zeng2023
21 : USE cp_output_handling, ONLY: cp_print_key_section_create,&
22 : debug_print_level,&
23 : high_print_level,&
24 : low_print_level,&
25 : medium_print_level,&
26 : silent_print_level
27 : USE cp_units, ONLY: cp_unit_to_cp2k
28 : USE force_field_kind_types, ONLY: &
29 : do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, &
30 : do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, &
31 : do_ff_opls, do_ff_quartic, do_ff_undef
32 : USE generic_function_input, ONLY: create_function_section
33 : USE input_constants, ONLY: use_mom_ref_coac,&
34 : use_mom_ref_com,&
35 : use_mom_ref_user,&
36 : use_mom_ref_zero
37 : USE input_cp2k_field, ONLY: create_per_efield_section
38 : USE input_cp2k_poisson, ONLY: create_poisson_section
39 : USE input_keyword_types, ONLY: keyword_create,&
40 : keyword_release,&
41 : keyword_type
42 : USE input_section_types, ONLY: section_add_keyword,&
43 : section_add_subsection,&
44 : section_create,&
45 : section_release,&
46 : section_type
47 : USE input_val_types, ONLY: char_t,&
48 : integer_t,&
49 : lchar_t,&
50 : real_t
51 : USE kinds, ONLY: default_string_length,&
52 : dp
53 : USE string_utilities, ONLY: newline,&
54 : s2a
55 : #include "./base/base_uses.f90"
56 :
57 : IMPLICIT NONE
58 : PRIVATE
59 :
60 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
62 :
63 : PUBLIC :: create_mm_section, create_dipoles_section
64 : PUBLIC :: create_NONBONDED14_section, create_LJ_section, create_Williams_section, &
65 : create_Goodwin_section, &
66 : create_GENPOT_section, create_TABPOT_section, create_neighbor_lists_section
67 : PUBLIC :: create_CHARGE_section
68 : !***
69 : CONTAINS
70 :
71 : ! **************************************************************************************************
72 : !> \brief Create the input section for FIST.. Come on.. Let's get woohooo
73 : !> \param section the section to create
74 : !> \author teo
75 : ! **************************************************************************************************
76 1462 : SUBROUTINE create_mm_section(section)
77 : TYPE(section_type), POINTER :: section
78 :
79 : TYPE(section_type), POINTER :: subsection
80 :
81 1462 : CPASSERT(.NOT. ASSOCIATED(section))
82 : CALL section_create(section, __LOCATION__, name="mm", &
83 : description="This section contains all information to run a MM calculation.", &
84 1462 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
85 :
86 1462 : NULLIFY (subsection)
87 :
88 1462 : CALL create_forcefield_section(subsection)
89 1462 : CALL section_add_subsection(section, subsection)
90 1462 : CALL section_release(subsection)
91 :
92 1462 : CALL create_neighbor_lists_section(subsection)
93 1462 : CALL section_add_subsection(section, subsection)
94 1462 : CALL section_release(subsection)
95 :
96 1462 : CALL create_poisson_section(subsection)
97 1462 : CALL section_add_subsection(section, subsection)
98 1462 : CALL section_release(subsection)
99 :
100 1462 : CALL create_per_efield_section(subsection)
101 1462 : CALL section_add_subsection(section, subsection)
102 1462 : CALL section_release(subsection)
103 :
104 1462 : CALL create_print_mm_section(subsection)
105 1462 : CALL section_add_subsection(section, subsection)
106 1462 : CALL section_release(subsection)
107 :
108 1462 : END SUBROUTINE create_mm_section
109 :
110 : ! **************************************************************************************************
111 : !> \brief Create the print mm section
112 : !> \param section the section to create
113 : !> \author teo
114 : ! **************************************************************************************************
115 1462 : SUBROUTINE create_print_mm_section(section)
116 : TYPE(section_type), POINTER :: section
117 :
118 : TYPE(keyword_type), POINTER :: keyword
119 : TYPE(section_type), POINTER :: print_key
120 :
121 1462 : CPASSERT(.NOT. ASSOCIATED(section))
122 : CALL section_create(section, __LOCATION__, name="print", &
123 : description="Section of possible print options in MM code.", &
124 1462 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
125 :
126 1462 : NULLIFY (print_key, keyword)
127 :
128 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
129 : description="Controls the printing of derivatives.", &
130 1462 : print_level=high_print_level, filename="__STD_OUT__")
131 1462 : CALL section_add_subsection(section, print_key)
132 1462 : CALL section_release(print_key)
133 :
134 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EWALD_INFO", &
135 : description="Controls the printing of Ewald energy components during the "// &
136 : "evaluation of the electrostatics.", &
137 1462 : print_level=high_print_level, filename="__STD_OUT__")
138 1462 : CALL section_add_subsection(section, print_key)
139 1462 : CALL section_release(print_key)
140 :
141 1462 : CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
142 1462 : CALL section_add_subsection(section, print_key)
143 1462 : CALL section_release(print_key)
144 :
145 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
146 : description="Activates the printing of the neighbor lists.", &
147 1462 : print_level=high_print_level, filename="", unit_str="angstrom")
148 1462 : CALL section_add_subsection(section, print_key)
149 1462 : CALL section_release(print_key)
150 :
151 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ITER_INFO", &
152 : description="Activates the printing of iteration info during the self-consistent "// &
153 : "calculation of a polarizable forcefield.", &
154 1462 : print_level=medium_print_level, filename="__STD_OUT__")
155 1462 : CALL section_add_subsection(section, print_key)
156 1462 : CALL section_release(print_key)
157 :
158 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
159 : description="Activates the printing of the subcells used for the "// &
160 : "generation of neighbor lists.", &
161 1462 : print_level=high_print_level, filename="__STD_OUT__")
162 1462 : CALL section_add_subsection(section, print_key)
163 1462 : CALL section_release(print_key)
164 :
165 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
166 : description="Controls the printing of the banner of the MM program", &
167 1462 : print_level=silent_print_level, filename="__STD_OUT__")
168 1462 : CALL section_add_subsection(section, print_key)
169 1462 : CALL section_release(print_key)
170 :
171 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
172 : description="Controls the printing of information regarding the run.", &
173 1462 : print_level=low_print_level, filename="__STD_OUT__")
174 1462 : CALL section_add_subsection(section, print_key)
175 1462 : CALL section_release(print_key)
176 :
177 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_PARAMETER_FILE", description= &
178 : "Controls the printing of Force Field parameter file", &
179 1462 : print_level=debug_print_level + 1, filename="", common_iter_levels=2)
180 1462 : CALL section_add_subsection(section, print_key)
181 1462 : CALL section_release(print_key)
182 :
183 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_INFO", description= &
184 : "Controls the printing of information in the forcefield settings", &
185 1462 : print_level=high_print_level, filename="__STD_OUT__")
186 :
187 : CALL keyword_create(keyword, __LOCATION__, name="spline_info", &
188 : description="if the printkey is active prints information regarding the splines"// &
189 : " used in the nonbonded interactions", &
190 1462 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
191 1462 : CALL section_add_keyword(print_key, keyword)
192 1462 : CALL keyword_release(keyword)
193 :
194 : CALL keyword_create(keyword, __LOCATION__, name="spline_data", &
195 : description="if the printkey is active prints on separated files the splined function"// &
196 : " together with the reference one. Useful to check the spline behavior.", &
197 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
198 1462 : CALL section_add_keyword(print_key, keyword)
199 1462 : CALL keyword_release(keyword)
200 :
201 1462 : CALL section_add_subsection(section, print_key)
202 1462 : CALL section_release(print_key)
203 :
204 1462 : END SUBROUTINE create_print_mm_section
205 :
206 : ! **************************************************************************************************
207 : !> \brief Create the forcefield section. This section is useful to set up the
208 : !> proper force_field for FIST calculations
209 : !> \param section the section to create
210 : !> \author teo
211 : ! **************************************************************************************************
212 1462 : SUBROUTINE create_forcefield_section(section)
213 : TYPE(section_type), POINTER :: section
214 :
215 : TYPE(keyword_type), POINTER :: keyword
216 : TYPE(section_type), POINTER :: subsection
217 :
218 1462 : CPASSERT(.NOT. ASSOCIATED(section))
219 : CALL section_create(section, __LOCATION__, name="FORCEFIELD", &
220 : description="Section specifying information regarding how to set up properly"// &
221 : " a force_field for the classical calculations.", &
222 1462 : n_keywords=2, n_subsections=2, repeats=.FALSE.)
223 :
224 1462 : NULLIFY (subsection, keyword)
225 :
226 : CALL keyword_create( &
227 : keyword, __LOCATION__, name="PARMTYPE", &
228 : description="Define the kind of torsion potential", &
229 : usage="PARMTYPE {OFF,CHM,G87,G96}", &
230 : enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
231 : enum_desc=s2a("Provides force field parameters through the input file", &
232 : "Provides force field parameters through an external file with CHARMM format", &
233 : "Provides force field parameters through an external file with GROMOS 87 format", &
234 : "Provides force field parameters through an external file with GROMOS 96 format", &
235 : "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
236 : enum_i_vals=[do_ff_undef, &
237 : do_ff_charmm, &
238 : do_ff_g87, &
239 : do_ff_g96, &
240 : do_ff_amber], &
241 1462 : default_i_val=do_ff_undef)
242 1462 : CALL section_add_keyword(section, keyword)
243 1462 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
246 : description="Specifies the filename that contains the parameters of the FF.", &
247 1462 : usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
248 1462 : CALL section_add_keyword(section, keyword)
249 1462 : CALL keyword_release(keyword)
250 :
251 : CALL keyword_create(keyword, __LOCATION__, name="VDW_SCALE14", &
252 : description="Scaling factor for the VDW 1-4 ", &
253 1462 : usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
254 1462 : CALL section_add_keyword(section, keyword)
255 1462 : CALL keyword_release(keyword)
256 :
257 : CALL keyword_create(keyword, __LOCATION__, name="EI_SCALE14", &
258 : description="Scaling factor for the electrostatics 1-4 ", &
259 1462 : usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
260 1462 : CALL section_add_keyword(section, keyword)
261 1462 : CALL keyword_release(keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_CUTOFF", &
264 : description="Add a constant energy shift to the real-space "// &
265 : "non-bonding interactions (both Van der Waals and "// &
266 : "electrostatic) such that the energy at the cutoff radius is "// &
267 : "zero. This makes the non-bonding interactions continuous at "// &
268 : "the cutoff.", &
269 1462 : usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.TRUE.)
270 1462 : CALL section_add_keyword(section, keyword)
271 1462 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create(keyword, __LOCATION__, name="DO_NONBONDED", &
274 : description="Controls the computation of all the real-space "// &
275 : "(short-range) nonbonded interactions. This also "// &
276 : "includes the real-space corrections for excluded "// &
277 : "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
278 : "to F, the neighborlists are not created and all "// &
279 : "interactions that depend on them are not computed.", &
280 1462 : usage="DO_NONBONDED T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
281 1462 : CALL section_add_keyword(section, keyword)
282 1462 : CALL keyword_release(keyword)
283 :
284 : CALL keyword_create(keyword, __LOCATION__, name="DO_ELECTROSTATICS", &
285 : description="Controls the computation of all the real-space "// &
286 : "(short-range) electrostatics interactions. This does not "// &
287 : "affect the QM/MM electrostatic coupling when turned off.", &
288 1462 : usage="DO_ELECTROSTATICS T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
289 1462 : CALL section_add_keyword(section, keyword)
290 1462 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
293 : description="Do not abort when critical force-field parameters "// &
294 : "are missing. CP2K will run as if the terms containing the "// &
295 : "missing parameters are zero.", &
296 : usage="IGNORE_MISSING_CRITICAL_PARAMS .TRUE.", default_l_val=.FALSE., &
297 1462 : lone_keyword_l_val=.TRUE.)
298 1462 : CALL section_add_keyword(section, keyword)
299 1462 : CALL keyword_release(keyword)
300 :
301 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_POTENTIAL", &
302 : description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
303 : " sum of different kinds of potential. Useful for piecewise defined potentials.", &
304 1462 : usage="MULTIPLE_POTENTIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
305 1462 : CALL section_add_keyword(section, keyword)
306 1462 : CALL keyword_release(keyword)
307 : !Universal scattering potential at very short distances
308 : CALL keyword_create(keyword, __LOCATION__, name="ZBL_SCATTERING", &
309 : description="A short range repulsive potential is added, to simulate "// &
310 : "collisions and scattering.", &
311 1462 : usage="ZBL_SCATTERING T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
312 1462 : CALL section_add_keyword(section, keyword)
313 1462 : CALL keyword_release(keyword)
314 :
315 : !
316 : ! subsections
317 : !
318 1462 : CALL create_SPLINE_section(subsection)
319 1462 : CALL section_add_subsection(section, subsection)
320 1462 : CALL section_release(subsection)
321 :
322 1462 : CALL create_NONBONDED_section(subsection)
323 1462 : CALL section_add_subsection(section, subsection)
324 1462 : CALL section_release(subsection)
325 :
326 1462 : CALL create_NONBONDED14_section(subsection)
327 1462 : CALL section_add_subsection(section, subsection)
328 1462 : CALL section_release(subsection)
329 :
330 1462 : CALL create_CHARGE_section(subsection)
331 1462 : CALL section_add_subsection(section, subsection)
332 1462 : CALL section_release(subsection)
333 :
334 1462 : CALL create_CHARGES_section(subsection)
335 1462 : CALL section_add_subsection(section, subsection)
336 1462 : CALL section_release(subsection)
337 :
338 1462 : CALL create_SHELL_section(subsection)
339 1462 : CALL section_add_subsection(section, subsection)
340 1462 : CALL section_release(subsection)
341 :
342 1462 : CALL create_BOND_section(subsection, "BOND")
343 1462 : CALL section_add_subsection(section, subsection)
344 1462 : CALL section_release(subsection)
345 :
346 1462 : CALL create_BEND_section(subsection)
347 1462 : CALL section_add_subsection(section, subsection)
348 1462 : CALL section_release(subsection)
349 :
350 1462 : CALL create_TORSION_section(subsection)
351 1462 : CALL section_add_subsection(section, subsection)
352 1462 : CALL section_release(subsection)
353 :
354 1462 : CALL create_IMPROPER_section(subsection)
355 1462 : CALL section_add_subsection(section, subsection)
356 1462 : CALL section_release(subsection)
357 :
358 1462 : CALL create_OPBEND_section(subsection)
359 1462 : CALL section_add_subsection(section, subsection)
360 1462 : CALL section_release(subsection)
361 :
362 1462 : CALL create_DIPOLE_section(subsection)
363 1462 : CALL section_add_subsection(section, subsection)
364 1462 : CALL section_release(subsection)
365 :
366 1462 : CALL create_QUADRUPOLE_section(subsection)
367 1462 : CALL section_add_subsection(section, subsection)
368 1462 : CALL section_release(subsection)
369 :
370 1462 : END SUBROUTINE create_forcefield_section
371 :
372 : ! **************************************************************************************************
373 : !> \brief This section specifies the parameters for the splines
374 : !> \param section the section to create
375 : !> \author teo
376 : ! **************************************************************************************************
377 1462 : SUBROUTINE create_SPLINE_section(section)
378 : TYPE(section_type), POINTER :: section
379 :
380 : TYPE(keyword_type), POINTER :: keyword
381 :
382 1462 : CPASSERT(.NOT. ASSOCIATED(section))
383 : CALL section_create(section, __LOCATION__, name="SPLINE", &
384 : description="specifies parameters to set up the splines used in the"// &
385 : " nonboned interactions (both pair body potential and many body potential)", &
386 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
387 :
388 1462 : NULLIFY (keyword)
389 :
390 : CALL keyword_create(keyword, __LOCATION__, name="R0_NB", &
391 : description="Specify the minimum value of the distance interval "// &
392 : "that brackets the value of emax_spline.", &
393 : usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
394 : unit_str="bohr"), &
395 1462 : unit_str="angstrom")
396 1462 : CALL section_add_keyword(section, keyword)
397 1462 : CALL keyword_release(keyword)
398 :
399 : CALL keyword_create(keyword, __LOCATION__, name="RCUT_NB", &
400 : description="Cutoff radius for nonbonded interactions. This value overrides"// &
401 : " the value specified in the potential definition and is global for all potentials.", &
402 : usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
403 : unit_str="angstrom"), &
404 1462 : unit_str="angstrom")
405 1462 : CALL section_add_keyword(section, keyword)
406 1462 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_SPLINE", &
409 : description="Specify the maximum value of the potential up to which"// &
410 : " splines will be constructed", &
411 : usage="EMAX_SPLINE <REAL>", &
412 1462 : default_r_val=0.5_dp, unit_str="hartree")
413 1462 : CALL section_add_keyword(section, keyword)
414 1462 : CALL keyword_release(keyword)
415 :
416 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_ACCURACY", &
417 : description="Specify the maximum value of energy used to check the accuracy"// &
418 : " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
419 : " generally do not satisfy the requested accuracy", &
420 1462 : usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
421 1462 : CALL section_add_keyword(section, keyword)
422 1462 : CALL keyword_release(keyword)
423 :
424 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SPLINE", &
425 : description="Specify the threshold for the choice of the number of"// &
426 : " points used in the splines (comparing the splined value with the"// &
427 : " analytically evaluated one)", &
428 1462 : usage="EPS_SPLINE <REAL>", default_r_val=1.0E-7_dp, unit_str="hartree")
429 1462 : CALL section_add_keyword(section, keyword)
430 1462 : CALL keyword_release(keyword)
431 :
432 : CALL keyword_create( &
433 : keyword, __LOCATION__, name="NPOINTS", &
434 : description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
435 1462 : usage="NPOINTS 1024", default_i_val=-1)
436 1462 : CALL section_add_keyword(section, keyword)
437 1462 : CALL keyword_release(keyword)
438 :
439 : CALL keyword_create(keyword, __LOCATION__, name="UNIQUE_SPLINE", &
440 : description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
441 : " of different optimal splines for each kind of potential", &
442 1462 : usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
443 1462 : CALL section_add_keyword(section, keyword)
444 1462 : CALL keyword_release(keyword)
445 :
446 1462 : END SUBROUTINE create_SPLINE_section
447 :
448 : ! **************************************************************************************************
449 : !> \brief This section specifies the torsion of the MM atoms
450 : !> \param section the section to create
451 : !> \author teo
452 : ! **************************************************************************************************
453 1462 : SUBROUTINE create_TORSION_section(section)
454 : TYPE(section_type), POINTER :: section
455 :
456 : TYPE(keyword_type), POINTER :: keyword
457 :
458 1462 : CPASSERT(.NOT. ASSOCIATED(section))
459 : CALL section_create(section, __LOCATION__, name="TORSION", &
460 : description="Specifies the torsion potential of the MM system.", &
461 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
462 :
463 1462 : NULLIFY (keyword)
464 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
465 : description="Defines the atomic kinds involved in the tors.", &
466 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
467 1462 : n_var=4)
468 1462 : CALL section_add_keyword(section, keyword)
469 1462 : CALL keyword_release(keyword)
470 :
471 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
472 : description="Define the kind of torsion potential", &
473 : usage="KIND CHARMM", &
474 : enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
475 : enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
476 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
477 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
478 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
479 : "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
480 : enum_i_vals=[do_ff_charmm, &
481 : do_ff_g87, &
482 : do_ff_g96, &
483 : do_ff_amber, &
484 : do_ff_opls], &
485 1462 : default_i_val=do_ff_charmm)
486 1462 : CALL section_add_keyword(section, keyword)
487 1462 : CALL keyword_release(keyword)
488 :
489 : CALL keyword_create(keyword, __LOCATION__, name="K", &
490 : description="Defines the force constant of the potential", &
491 : usage="K {real}", type_of_var=real_t, &
492 1462 : n_var=1, unit_str="hartree")
493 1462 : CALL section_add_keyword(section, keyword)
494 1462 : CALL keyword_release(keyword)
495 :
496 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
497 : description="Defines the phase of the potential.", &
498 : usage="PHI0 {real}", type_of_var=real_t, &
499 1462 : n_var=1, unit_str="rad", default_r_val=0.0_dp)
500 1462 : CALL section_add_keyword(section, keyword)
501 1462 : CALL keyword_release(keyword)
502 :
503 : CALL keyword_create(keyword, __LOCATION__, name="M", &
504 : description="Defines the multiplicity of the potential.", &
505 : usage="M {integer}", type_of_var=integer_t, &
506 1462 : n_var=1)
507 1462 : CALL section_add_keyword(section, keyword)
508 1462 : CALL keyword_release(keyword)
509 :
510 1462 : END SUBROUTINE create_TORSION_section
511 :
512 : ! **************************************************************************************************
513 : !> \brief This section specifies the improper torsion of the MM atoms
514 : !> \param section the section to create
515 : !> \author louis vanduyfhuys
516 : ! **************************************************************************************************
517 1462 : SUBROUTINE create_IMPROPER_section(section)
518 : TYPE(section_type), POINTER :: section
519 :
520 : TYPE(keyword_type), POINTER :: keyword
521 :
522 1462 : CPASSERT(.NOT. ASSOCIATED(section))
523 : CALL section_create(section, __LOCATION__, name="IMPROPER", &
524 : description="Specifies the improper torsion potential of the MM system.", &
525 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
526 :
527 1462 : NULLIFY (keyword)
528 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
529 : description="Defines the atomic kinds involved in the improper tors.", &
530 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
531 1462 : n_var=4)
532 1462 : CALL section_add_keyword(section, keyword)
533 1462 : CALL keyword_release(keyword)
534 :
535 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
536 : description="Define the kind of improper torsion potential", &
537 : usage="KIND CHARMM", &
538 : enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
539 : enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", &
540 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
541 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
542 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
543 : enum_i_vals=[do_ff_charmm, &
544 : do_ff_g87, &
545 : do_ff_g96, &
546 : do_ff_harmonic], &
547 1462 : default_i_val=do_ff_charmm)
548 1462 : CALL section_add_keyword(section, keyword)
549 1462 : CALL keyword_release(keyword)
550 :
551 : CALL keyword_create(keyword, __LOCATION__, name="K", &
552 : description="Defines the force constant of the potential", &
553 : usage="K {real}", type_of_var=real_t, &
554 1462 : n_var=1, unit_str="hartree*rad^-2")
555 1462 : CALL section_add_keyword(section, keyword)
556 1462 : CALL keyword_release(keyword)
557 :
558 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
559 : description="Defines the phase of the potential.", &
560 : usage="PHI0 {real}", type_of_var=real_t, &
561 1462 : n_var=1, unit_str="rad")
562 1462 : CALL section_add_keyword(section, keyword)
563 1462 : CALL keyword_release(keyword)
564 :
565 1462 : END SUBROUTINE create_IMPROPER_section
566 :
567 : ! **************************************************************************************************
568 : !> \brief This section specifies the out of plane bend of the MM atoms
569 : !> \param section the section to create
570 : !> \author louis vanduyfhuys
571 : ! **************************************************************************************************
572 1462 : SUBROUTINE create_OPBEND_section(section)
573 : TYPE(section_type), POINTER :: section
574 :
575 : TYPE(keyword_type), POINTER :: keyword
576 :
577 1462 : CPASSERT(.NOT. ASSOCIATED(section))
578 : CALL section_create(section, __LOCATION__, name="OPBEND", &
579 : description="Specifies the out of plane bend potential of the MM system."// &
580 : " (Only defined for atom quadruples which are also defined as an improper"// &
581 : " pattern in the topology.)", &
582 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
583 :
584 1462 : NULLIFY (keyword)
585 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
586 : description="Defines the atomic kinds involved in the opbend.", &
587 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
588 1462 : n_var=4)
589 1462 : CALL section_add_keyword(section, keyword)
590 1462 : CALL keyword_release(keyword)
591 :
592 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
593 : description="Define the kind of out of plane bend potential", &
594 : usage="KIND HARMONIC", &
595 : enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
596 : enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
597 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
598 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
599 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
600 : enum_i_vals=[do_ff_harmonic, &
601 : do_ff_mm2, &
602 : do_ff_mm3, &
603 : do_ff_mm4], &
604 1462 : default_i_val=do_ff_harmonic)
605 1462 : CALL section_add_keyword(section, keyword)
606 1462 : CALL keyword_release(keyword)
607 :
608 : CALL keyword_create(keyword, __LOCATION__, name="K", &
609 : description="Defines the force constant of the potential", &
610 : usage="K {real}", type_of_var=real_t, &
611 1462 : n_var=1, unit_str="hartree*rad^-2")
612 1462 : CALL section_add_keyword(section, keyword)
613 1462 : CALL keyword_release(keyword)
614 :
615 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
616 : description="Defines the phase of the potential.", &
617 : usage="PHI0 {real}", type_of_var=real_t, &
618 1462 : n_var=1, unit_str="rad")
619 1462 : CALL section_add_keyword(section, keyword)
620 1462 : CALL keyword_release(keyword)
621 :
622 1462 : END SUBROUTINE create_OPBEND_section
623 :
624 : ! **************************************************************************************************
625 : !> \brief This section specifies the bend of the MM atoms
626 : !> \param section the section to create
627 : !> \author teo
628 : ! **************************************************************************************************
629 1462 : SUBROUTINE create_BEND_section(section)
630 : TYPE(section_type), POINTER :: section
631 :
632 : TYPE(keyword_type), POINTER :: keyword
633 : TYPE(section_type), POINTER :: subsection
634 :
635 1462 : CPASSERT(.NOT. ASSOCIATED(section))
636 : CALL section_create(section, __LOCATION__, name="BEND", &
637 : description="Specifies the bend potential of the MM system.", &
638 1462 : n_keywords=11, n_subsections=1, repeats=.TRUE.)
639 :
640 1462 : NULLIFY (keyword, subsection)
641 :
642 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
643 : description="Defines the atomic kinds involved in the bend.", &
644 : usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
645 1462 : n_var=3)
646 1462 : CALL section_add_keyword(section, keyword)
647 1462 : CALL keyword_release(keyword)
648 :
649 : CALL keyword_create( &
650 : keyword, __LOCATION__, name="KIND", &
651 : description="Define the kind of bend potential", &
652 : usage="KIND HARMONIC", &
653 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
654 : "LEGENDRE"), &
655 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
656 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
658 : "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
659 : "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
660 : "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
661 : "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
662 : " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
663 : "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
664 : " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
665 : " KBS32*(R32-R032)*(THETA-THETA0)", &
666 : "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
667 : enum_i_vals=[do_ff_harmonic, &
668 : do_ff_charmm, &
669 : do_ff_amber, &
670 : do_ff_g87, &
671 : do_ff_g96, &
672 : do_ff_cubic, &
673 : do_ff_mixed_bend_stretch, &
674 : do_ff_mm3, &
675 : do_ff_legendre], &
676 1462 : default_i_val=do_ff_charmm)
677 1462 : CALL section_add_keyword(section, keyword)
678 1462 : CALL keyword_release(keyword)
679 :
680 : CALL keyword_create(keyword, __LOCATION__, name="K", &
681 : description="Defines the force constant of the potential", &
682 : usage="K {real}", type_of_var=real_t, &
683 1462 : n_var=1, unit_str="hartree*rad^-2")
684 1462 : CALL section_add_keyword(section, keyword)
685 1462 : CALL keyword_release(keyword)
686 :
687 : CALL keyword_create(keyword, __LOCATION__, name="CB", &
688 : description="Defines the the cubic force constant of the bend", &
689 : usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
690 1462 : n_var=1, unit_str="rad^-1")
691 1462 : CALL section_add_keyword(section, keyword)
692 1462 : CALL keyword_release(keyword)
693 :
694 : CALL keyword_create(keyword, __LOCATION__, name="R012", &
695 : description="Mixed bend stretch parameter", &
696 : usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
697 1462 : n_var=1, unit_str="bohr")
698 1462 : CALL section_add_keyword(section, keyword)
699 1462 : CALL keyword_release(keyword)
700 : CALL keyword_create(keyword, __LOCATION__, name="R032", &
701 : description="Mixed bend stretch parameter", &
702 : usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
703 1462 : n_var=1, unit_str="bohr")
704 1462 : CALL section_add_keyword(section, keyword)
705 1462 : CALL keyword_release(keyword)
706 : CALL keyword_create(keyword, __LOCATION__, name="KBS12", &
707 : description="Mixed bend stretch parameter", &
708 : usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
709 1462 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
710 1462 : CALL section_add_keyword(section, keyword)
711 1462 : CALL keyword_release(keyword)
712 : CALL keyword_create(keyword, __LOCATION__, name="KBS32", &
713 : description="Mixed bend stretch parameter", &
714 : usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
715 1462 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
716 1462 : CALL section_add_keyword(section, keyword)
717 1462 : CALL keyword_release(keyword)
718 : CALL keyword_create(keyword, __LOCATION__, name="KSS", &
719 : description="Mixed bend stretch parameter", &
720 : usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
721 1462 : n_var=1, unit_str="hartree*bohr^-2")
722 1462 : CALL section_add_keyword(section, keyword)
723 1462 : CALL keyword_release(keyword)
724 :
725 : CALL keyword_create(keyword, __LOCATION__, name="THETA0", &
726 : description="Defines the equilibrium angle.", &
727 : usage="THETA0 {real}", type_of_var=real_t, &
728 1462 : n_var=1, unit_str='rad')
729 1462 : CALL section_add_keyword(section, keyword)
730 1462 : CALL keyword_release(keyword)
731 :
732 : CALL keyword_create(keyword, __LOCATION__, name="LEGENDRE", &
733 : description="Specifies the coefficients for the legendre"// &
734 : " expansion of the bending potential."// &
735 : " 'THETA0' and 'K' are not used, but need to be specified."// &
736 : " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
737 : default_r_val=0.0d0, type_of_var=real_t, &
738 1462 : n_var=-1, unit_str="hartree")
739 1462 : CALL section_add_keyword(section, keyword)
740 1462 : CALL keyword_release(keyword)
741 :
742 : ! Create the Urey-Bradley section
743 1462 : CALL create_BOND_section(subsection, "UB")
744 1462 : CALL section_add_subsection(section, subsection)
745 1462 : CALL section_release(subsection)
746 :
747 1462 : END SUBROUTINE create_BEND_section
748 :
749 : ! **************************************************************************************************
750 : !> \brief This section specifies the bond of the MM atoms
751 : !> \param section the section to create
752 : !> \param label ...
753 : !> \author teo
754 : ! **************************************************************************************************
755 2924 : SUBROUTINE create_BOND_section(section, label)
756 : TYPE(section_type), POINTER :: section
757 : CHARACTER(LEN=*), INTENT(IN) :: label
758 :
759 : CHARACTER(LEN=default_string_length) :: tag
760 : TYPE(keyword_type), POINTER :: keyword
761 :
762 2924 : CPASSERT(.NOT. ASSOCIATED(section))
763 2924 : NULLIFY (keyword)
764 :
765 2924 : IF (TRIM(label) == "UB") THEN
766 1462 : tag = " Urey-Bradley "
767 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
768 : description="Specifies the Urey-Bradley potential between the external atoms"// &
769 : " defining the angle", &
770 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
771 :
772 : ELSE
773 1462 : tag = " Bond "
774 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
775 : description="Specifies the bond potential", &
776 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
777 :
778 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
779 : description="Defines the atomic kinds involved in the bond.", &
780 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
781 1462 : n_var=2)
782 1462 : CALL section_add_keyword(section, keyword)
783 1462 : CALL keyword_release(keyword)
784 : END IF
785 :
786 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
787 : description="Define the kind of"//TRIM(tag)//"potential.", &
788 : usage="KIND HARMONIC", &
789 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
790 : "MORSE", "CUBIC", "FUES"), &
791 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
792 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
794 : "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
795 : "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
796 : "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
797 : "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
798 : "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
799 : "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
800 : enum_i_vals=[do_ff_harmonic, &
801 : do_ff_charmm, &
802 : do_ff_amber, &
803 : do_ff_g87, &
804 : do_ff_g96, &
805 : do_ff_quartic, &
806 : do_ff_morse, &
807 : do_ff_cubic, &
808 : do_ff_fues], &
809 2924 : default_i_val=do_ff_charmm)
810 2924 : CALL section_add_keyword(section, keyword)
811 2924 : CALL keyword_release(keyword)
812 :
813 : CALL keyword_create(keyword, __LOCATION__, name="K", &
814 : description="Defines the force constant of the potential. "// &
815 : "For MORSE potentials 2 numbers are expected. "// &
816 : "For QUARTIC potentials 3 numbers are expected.", &
817 : usage="K {real}", type_of_var=real_t, &
818 2924 : n_var=-1, unit_str="internal_cp2k")
819 2924 : CALL section_add_keyword(section, keyword)
820 2924 : CALL keyword_release(keyword)
821 :
822 : CALL keyword_create(keyword, __LOCATION__, name="CS", &
823 : description="Defines the cubic stretch term.", &
824 : usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
825 2924 : n_var=1, unit_str="bohr^-1")
826 2924 : CALL section_add_keyword(section, keyword)
827 2924 : CALL keyword_release(keyword)
828 :
829 : CALL keyword_create(keyword, __LOCATION__, name="R0", &
830 : description="Defines the equilibrium distance.", &
831 : usage="R0 {real}", type_of_var=real_t, &
832 2924 : n_var=1, unit_str="bohr")
833 2924 : CALL section_add_keyword(section, keyword)
834 2924 : CALL keyword_release(keyword)
835 :
836 2924 : END SUBROUTINE create_BOND_section
837 :
838 : ! **************************************************************************************************
839 : !> \brief This section specifies the charge of the MM atoms
840 : !> \param section the section to create
841 : !> \author teo
842 : ! **************************************************************************************************
843 1462 : SUBROUTINE create_charges_section(section)
844 : TYPE(section_type), POINTER :: section
845 :
846 : TYPE(keyword_type), POINTER :: keyword
847 :
848 1462 : CPASSERT(.NOT. ASSOCIATED(section))
849 : CALL section_create(section, __LOCATION__, name="charges", &
850 : description="Allow to specify an array of classical charges, thus avoiding the"// &
851 : " packing and permitting the usage of different charges for same atomic types.", &
852 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
853 :
854 1462 : NULLIFY (keyword)
855 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
856 : description="Value of the charge for the individual atom. Order MUST reflect"// &
857 : " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", &
858 1462 : type_of_var=real_t)
859 1462 : CALL section_add_keyword(section, keyword)
860 1462 : CALL keyword_release(keyword)
861 :
862 1462 : END SUBROUTINE create_charges_section
863 :
864 : ! **************************************************************************************************
865 : !> \brief This section specifies the charge of the MM atoms
866 : !> \param section the section to create
867 : !> \author teo
868 : ! **************************************************************************************************
869 4386 : SUBROUTINE create_charge_section(section)
870 : TYPE(section_type), POINTER :: section
871 :
872 : TYPE(keyword_type), POINTER :: keyword
873 :
874 4386 : CPASSERT(.NOT. ASSOCIATED(section))
875 : CALL section_create(section, __LOCATION__, name="charge", &
876 : description="This section specifies the charge of the MM atoms", &
877 4386 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
878 :
879 4386 : NULLIFY (keyword)
880 :
881 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
882 : description="Defines the atomic kind of the charge.", &
883 : usage="ATOM {KIND1}", type_of_var=char_t, &
884 4386 : n_var=1)
885 4386 : CALL section_add_keyword(section, keyword)
886 4386 : CALL keyword_release(keyword)
887 :
888 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
889 : description="Defines the charge of the MM atom in electron charge unit.", &
890 : usage="CHARGE {real}", type_of_var=real_t, &
891 4386 : n_var=1)
892 4386 : CALL section_add_keyword(section, keyword)
893 4386 : CALL keyword_release(keyword)
894 :
895 4386 : END SUBROUTINE create_charge_section
896 :
897 : ! **************************************************************************************************
898 : !> \brief This section specifies the isotropic polarizability of the MM atoms
899 : !> \param section the section to create
900 : !> \author Marcel Baer
901 : ! **************************************************************************************************
902 1462 : SUBROUTINE create_quadrupole_section(section)
903 : TYPE(section_type), POINTER :: section
904 :
905 : TYPE(keyword_type), POINTER :: keyword
906 :
907 1462 : CPASSERT(.NOT. ASSOCIATED(section))
908 : CALL section_create( &
909 : section, __LOCATION__, name="QUADRUPOLE", &
910 : description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
911 : "Needs KEYWORD POL_SCF in POISSON secton", &
912 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
913 :
914 1462 : NULLIFY (keyword)
915 :
916 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
917 : description="Defines the atomic kind of the SCF quadrupole.", &
918 : usage="ATOM {KIND1}", type_of_var=char_t, &
919 1462 : n_var=1)
920 1462 : CALL section_add_keyword(section, keyword)
921 1462 : CALL keyword_release(keyword)
922 :
923 : CALL keyword_create(keyword, __LOCATION__, name="CPOL", &
924 : description="Defines the isotropic polarizability of the MM atom.", &
925 : usage="CPOL {real}", type_of_var=real_t, &
926 1462 : n_var=1, unit_str='internal_cp2k')
927 1462 : CALL section_add_keyword(section, keyword)
928 1462 : CALL keyword_release(keyword)
929 :
930 1462 : END SUBROUTINE create_quadrupole_section
931 :
932 : ! **************************************************************************************************
933 : !> \brief This section specifies the isotropic polarizability of the MM atoms
934 : !> \param section the section to create
935 : !> \author Marcel Baer
936 : ! **************************************************************************************************
937 1462 : SUBROUTINE create_dipole_section(section)
938 : TYPE(section_type), POINTER :: section
939 :
940 : TYPE(keyword_type), POINTER :: keyword
941 : TYPE(section_type), POINTER :: subsection
942 :
943 1462 : CPASSERT(.NOT. ASSOCIATED(section))
944 : CALL section_create(section, __LOCATION__, name="DIPOLE", &
945 : description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
946 : "Needs KEYWORD POL_SCF in POISSON secton", &
947 1462 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
948 :
949 1462 : NULLIFY (subsection, keyword)
950 :
951 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
952 : description="Defines the atomic kind of the SCF dipole.", &
953 : usage="ATOM {KIND1}", type_of_var=char_t, &
954 1462 : n_var=1)
955 1462 : CALL section_add_keyword(section, keyword)
956 1462 : CALL keyword_release(keyword)
957 :
958 : CALL keyword_create(keyword, __LOCATION__, name="APOL", &
959 : description="Defines the isotropic polarizability of the MM atom.", &
960 : usage="APOL {real}", type_of_var=real_t, &
961 1462 : n_var=1, unit_str='angstrom^3')
962 1462 : CALL section_add_keyword(section, keyword)
963 1462 : CALL keyword_release(keyword)
964 :
965 1462 : CALL create_DAMPING_section(subsection)
966 1462 : CALL section_add_subsection(section, subsection)
967 1462 : CALL section_release(subsection)
968 1462 : END SUBROUTINE create_dipole_section
969 :
970 : ! **************************************************************************************************
971 : !> \brief This section specifies the idamping parameters for polarizable atoms
972 : !> \param section the section to create
973 : !> \author Rodolphe Vuilleumier
974 : ! **************************************************************************************************
975 1462 : SUBROUTINE create_damping_section(section)
976 : TYPE(section_type), POINTER :: section
977 :
978 : TYPE(keyword_type), POINTER :: keyword
979 :
980 1462 : CPASSERT(.NOT. ASSOCIATED(section))
981 : CALL section_create(section, __LOCATION__, name="DAMPING", &
982 : description="This section specifies optional electric field damping for the polarizable atoms. ", &
983 1462 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
984 :
985 1462 : NULLIFY (keyword)
986 :
987 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
988 : description="Defines the atomic kind for this damping function.", &
989 : usage="ATOM {KIND1}", type_of_var=char_t, &
990 1462 : n_var=1)
991 1462 : CALL section_add_keyword(section, keyword)
992 1462 : CALL keyword_release(keyword)
993 :
994 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
995 : description="Defines the damping type.", &
996 : usage="TYPE {string}", type_of_var=char_t, &
997 1462 : n_var=1, default_c_val="TANG-TOENNIES")
998 1462 : CALL section_add_keyword(section, keyword)
999 1462 : CALL keyword_release(keyword)
1000 :
1001 : CALL keyword_create(keyword, __LOCATION__, name="ORDER", &
1002 : description="Defines the order for this damping.", &
1003 : usage="ORDER {integer}", type_of_var=integer_t, &
1004 1462 : n_var=1, default_i_val=3)
1005 1462 : CALL section_add_keyword(section, keyword)
1006 1462 : CALL keyword_release(keyword)
1007 :
1008 : CALL keyword_create(keyword, __LOCATION__, name="BIJ", &
1009 : description="Defines the BIJ parameter for this damping.", &
1010 : usage="BIJ {real}", type_of_var=real_t, &
1011 1462 : n_var=1, unit_str='angstrom^-1')
1012 1462 : CALL section_add_keyword(section, keyword)
1013 1462 : CALL keyword_release(keyword)
1014 :
1015 : CALL keyword_create(keyword, __LOCATION__, name="CIJ", &
1016 : description="Defines the CIJ parameter for this damping.", &
1017 : usage="CIJ {real}", type_of_var=real_t, &
1018 1462 : n_var=1, unit_str='')
1019 1462 : CALL section_add_keyword(section, keyword)
1020 1462 : CALL keyword_release(keyword)
1021 :
1022 1462 : END SUBROUTINE create_damping_section
1023 :
1024 : ! **************************************************************************************************
1025 : !> \brief This section specifies the charge of the MM atoms
1026 : !> \param section the section to create
1027 : !> \author teo
1028 : ! **************************************************************************************************
1029 1462 : SUBROUTINE create_shell_section(section)
1030 : TYPE(section_type), POINTER :: section
1031 :
1032 : TYPE(keyword_type), POINTER :: keyword
1033 :
1034 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1035 : CALL section_create(section, __LOCATION__, name="SHELL", &
1036 : description="This section specifies the parameters for shell-model potentials", &
1037 : n_keywords=6, n_subsections=0, repeats=.TRUE., &
1038 5848 : citations=[Dick1958, Mitchell1993, Devynck2012])
1039 :
1040 1462 : NULLIFY (keyword)
1041 :
1042 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1043 : description="The kind for which the shell potential parameters are given ", &
1044 1462 : usage="H", default_c_val="DEFAULT")
1045 1462 : CALL section_add_keyword(section, keyword)
1046 1462 : CALL keyword_release(keyword)
1047 :
1048 : CALL keyword_create(keyword, __LOCATION__, name="CORE_CHARGE", &
1049 : variants=["CORE"], &
1050 : description="Partial charge assigned to the core (electron charge units)", &
1051 : usage="CORE_CHARGE {real}", &
1052 2924 : default_r_val=0.0_dp)
1053 1462 : CALL section_add_keyword(section, keyword)
1054 1462 : CALL keyword_release(keyword)
1055 :
1056 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CHARGE", &
1057 : variants=["SHELL"], &
1058 : description="Partial charge assigned to the shell (electron charge units)", &
1059 : usage="SHELL_CHARGE {real}", &
1060 2924 : default_r_val=0.0_dp)
1061 1462 : CALL section_add_keyword(section, keyword)
1062 1462 : CALL keyword_release(keyword)
1063 :
1064 : CALL keyword_create(keyword, __LOCATION__, name="MASS_FRACTION", &
1065 : variants=["MASS"], &
1066 : description="Fraction of the mass of the atom to be assigned to the shell", &
1067 : usage="MASS_FRACTION {real}", &
1068 2924 : default_r_val=0.1_dp)
1069 1462 : CALL section_add_keyword(section, keyword)
1070 1462 : CALL keyword_release(keyword)
1071 :
1072 : CALL keyword_create(keyword, __LOCATION__, name="K2_SPRING", &
1073 : variants=s2a("K2", "SPRING"), &
1074 : description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1075 : "binding a core-shell pair when a core-shell potential is employed.", &
1076 : repeats=.FALSE., &
1077 : usage="K2_SPRING {real}", &
1078 : default_r_val=-1.0_dp, &
1079 1462 : unit_str="hartree*bohr^-2")
1080 1462 : CALL section_add_keyword(section, keyword)
1081 1462 : CALL keyword_release(keyword)
1082 :
1083 : CALL keyword_create(keyword, __LOCATION__, name="K4_SPRING", &
1084 : variants=s2a("K4"), &
1085 : description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1086 : "binding a core-shell pair when a core-shell potential is employed. "// &
1087 : "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1088 : repeats=.FALSE., &
1089 : usage="K4_SPRING {real}", &
1090 : default_r_val=0.0_dp, &
1091 1462 : unit_str="hartree*bohr^-4")
1092 1462 : CALL section_add_keyword(section, keyword)
1093 1462 : CALL keyword_release(keyword)
1094 :
1095 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DISTANCE", &
1096 : description="Assign a maximum elongation of the spring, "// &
1097 : "if negative no limit is imposed", &
1098 : usage="MAX_DISTANCE 0.0", &
1099 : default_r_val=-1.0_dp, &
1100 1462 : unit_str="angstrom")
1101 1462 : CALL section_add_keyword(section, keyword)
1102 1462 : CALL keyword_release(keyword)
1103 :
1104 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CUTOFF", &
1105 : description="Define a screening function to exclude some neighbors "// &
1106 : "of the shell when electrostatic interaction are considered, "// &
1107 : "if negative no screening is operated", &
1108 : usage="SHELL_CUTOFF -1.0", &
1109 : default_r_val=-1.0_dp, &
1110 1462 : unit_str="angstrom")
1111 1462 : CALL section_add_keyword(section, keyword)
1112 1462 : CALL keyword_release(keyword)
1113 :
1114 1462 : END SUBROUTINE create_shell_section
1115 :
1116 : ! **************************************************************************************************
1117 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1118 : !> Interactions
1119 : !> \param section the section to create
1120 : !> \author teo
1121 : ! **************************************************************************************************
1122 2924 : SUBROUTINE create_NONBONDED14_section(section)
1123 : TYPE(section_type), POINTER :: section
1124 :
1125 : TYPE(section_type), POINTER :: subsection
1126 :
1127 2924 : CPASSERT(.NOT. ASSOCIATED(section))
1128 : CALL section_create(section, __LOCATION__, name="nonbonded14", &
1129 : description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1130 2924 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1131 :
1132 2924 : NULLIFY (subsection)
1133 2924 : CALL create_LJ_section(subsection)
1134 2924 : CALL section_add_subsection(section, subsection)
1135 2924 : CALL section_release(subsection)
1136 :
1137 2924 : CALL create_Williams_section(subsection)
1138 2924 : CALL section_add_subsection(section, subsection)
1139 2924 : CALL section_release(subsection)
1140 :
1141 2924 : CALL create_Goodwin_section(subsection)
1142 2924 : CALL section_add_subsection(section, subsection)
1143 2924 : CALL section_release(subsection)
1144 :
1145 2924 : CALL create_GENPOT_section(subsection)
1146 2924 : CALL section_add_subsection(section, subsection)
1147 2924 : CALL section_release(subsection)
1148 :
1149 2924 : END SUBROUTINE create_NONBONDED14_section
1150 :
1151 : ! **************************************************************************************************
1152 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1153 : !> Interactions
1154 : !> \param section the section to create
1155 : !> \author teo
1156 : ! **************************************************************************************************
1157 1462 : SUBROUTINE create_NONBONDED_section(section)
1158 : TYPE(section_type), POINTER :: section
1159 :
1160 : TYPE(section_type), POINTER :: subsection
1161 :
1162 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1163 : CALL section_create(section, __LOCATION__, name="nonbonded", &
1164 : description="This section specifies the input parameters for NON-BONDED interactions.", &
1165 1462 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1166 :
1167 1462 : NULLIFY (subsection)
1168 1462 : CALL create_LJ_section(subsection)
1169 1462 : CALL section_add_subsection(section, subsection)
1170 1462 : CALL section_release(subsection)
1171 :
1172 1462 : CALL create_Williams_section(subsection)
1173 1462 : CALL section_add_subsection(section, subsection)
1174 1462 : CALL section_release(subsection)
1175 :
1176 1462 : CALL create_EAM_section(subsection)
1177 1462 : CALL section_add_subsection(section, subsection)
1178 1462 : CALL section_release(subsection)
1179 :
1180 1462 : CALL create_NEQUIP_section(subsection)
1181 1462 : CALL section_add_subsection(section, subsection)
1182 1462 : CALL section_release(subsection)
1183 :
1184 1462 : CALL create_ACE_section(subsection)
1185 1462 : CALL section_add_subsection(section, subsection)
1186 1462 : CALL section_release(subsection)
1187 :
1188 1462 : CALL create_MACE_section(subsection)
1189 1462 : CALL section_add_subsection(section, subsection)
1190 1462 : CALL section_release(subsection)
1191 :
1192 1462 : CALL create_DEEPMD_section(subsection)
1193 1462 : CALL section_add_subsection(section, subsection)
1194 1462 : CALL section_release(subsection)
1195 :
1196 1462 : CALL create_Goodwin_section(subsection)
1197 1462 : CALL section_add_subsection(section, subsection)
1198 1462 : CALL section_release(subsection)
1199 :
1200 1462 : CALL create_IPBV_section(subsection)
1201 1462 : CALL section_add_subsection(section, subsection)
1202 1462 : CALL section_release(subsection)
1203 :
1204 1462 : CALL create_BMHFT_section(subsection)
1205 1462 : CALL section_add_subsection(section, subsection)
1206 1462 : CALL section_release(subsection)
1207 :
1208 1462 : CALL create_BMHFTD_section(subsection)
1209 1462 : CALL section_add_subsection(section, subsection)
1210 1462 : CALL section_release(subsection)
1211 :
1212 1462 : CALL create_Buck4r_section(subsection)
1213 1462 : CALL section_add_subsection(section, subsection)
1214 1462 : CALL section_release(subsection)
1215 :
1216 1462 : CALL create_Buckmorse_section(subsection)
1217 1462 : CALL section_add_subsection(section, subsection)
1218 1462 : CALL section_release(subsection)
1219 :
1220 1462 : CALL create_GENPOT_section(subsection)
1221 1462 : CALL section_add_subsection(section, subsection)
1222 1462 : CALL section_release(subsection)
1223 :
1224 1462 : CALL create_Tersoff_section(subsection)
1225 1462 : CALL section_add_subsection(section, subsection)
1226 1462 : CALL section_release(subsection)
1227 :
1228 1462 : CALL create_Siepmann_section(subsection)
1229 1462 : CALL section_add_subsection(section, subsection)
1230 1462 : CALL section_release(subsection)
1231 :
1232 1462 : CALL create_Gal_section(subsection)
1233 1462 : CALL section_add_subsection(section, subsection)
1234 1462 : CALL section_release(subsection)
1235 :
1236 1462 : CALL create_Gal21_section(subsection)
1237 1462 : CALL section_add_subsection(section, subsection)
1238 1462 : CALL section_release(subsection)
1239 :
1240 1462 : CALL create_TABPOT_section(subsection)
1241 1462 : CALL section_add_subsection(section, subsection)
1242 1462 : CALL section_release(subsection)
1243 :
1244 1462 : END SUBROUTINE create_NONBONDED_section
1245 :
1246 : ! **************************************************************************************************
1247 : !> \brief This section specifies the input parameters for generation of
1248 : !> neighbor lists
1249 : !> \param section the section to create
1250 : !> \author teo [07.2007] - Zurich University
1251 : ! **************************************************************************************************
1252 4405 : SUBROUTINE create_neighbor_lists_section(section)
1253 : TYPE(section_type), POINTER :: section
1254 :
1255 : TYPE(keyword_type), POINTER :: keyword
1256 :
1257 4405 : NULLIFY (keyword)
1258 4405 : CPASSERT(.NOT. ASSOCIATED(section))
1259 : CALL section_create(section, __LOCATION__, name="neighbor_lists", &
1260 : description="This section specifies the input parameters for the construction of"// &
1261 : " neighbor lists.", &
1262 4405 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1263 :
1264 : CALL keyword_create(keyword, __LOCATION__, name="VERLET_SKIN", &
1265 : description="Defines the Verlet Skin for the generation of the neighbor lists", &
1266 : usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1267 : unit_str="angstrom"), &
1268 4405 : unit_str="angstrom")
1269 4405 : CALL section_add_keyword(section, keyword)
1270 4405 : CALL keyword_release(keyword)
1271 :
1272 : CALL keyword_create(keyword, __LOCATION__, name="neighbor_lists_from_scratch", &
1273 : description="This keyword enables the building of the neighbouring list from scratch.", &
1274 : usage="neighbor_lists_from_scratch logical", &
1275 4405 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1276 4405 : CALL section_add_keyword(section, keyword)
1277 4405 : CALL keyword_release(keyword)
1278 :
1279 : CALL keyword_create(keyword, __LOCATION__, name="GEO_CHECK", &
1280 : description="This keyword enables the check that two atoms are never below the minimum"// &
1281 : " value used to construct the splines during the construction of the neighbouring list."// &
1282 : " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1283 : " value of the radius used to generate the splines.", &
1284 : usage="GEO_CHECK", &
1285 4405 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1286 4405 : CALL section_add_keyword(section, keyword)
1287 4405 : CALL keyword_release(keyword)
1288 :
1289 4405 : END SUBROUTINE create_neighbor_lists_section
1290 :
1291 : ! **************************************************************************************************
1292 : !> \brief This section specifies the input parameters for a generic potential form
1293 : !> \param section the section to create
1294 : !> \author teo
1295 : ! **************************************************************************************************
1296 7329 : SUBROUTINE create_GENPOT_section(section)
1297 : TYPE(section_type), POINTER :: section
1298 :
1299 : TYPE(keyword_type), POINTER :: keyword
1300 :
1301 7329 : CPASSERT(.NOT. ASSOCIATED(section))
1302 :
1303 : CALL create_function_section(section, "GENPOT", "FUNCTION", &
1304 : description="This section specifies a generic potential function "// &
1305 : "between two kinds of atoms (identical or distinct). The VARIABLES "// &
1306 : "keyword should define exactly one symbol as the variable in the "// &
1307 : "generic function.", &
1308 7329 : repeats=.TRUE.)
1309 :
1310 7329 : NULLIFY (keyword)
1311 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1312 : description="Defines the two atomic kinds involved in the generic "// &
1313 : "potential function. The kind names are not case sensitive.", &
1314 7329 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, n_var=2)
1315 7329 : CALL section_add_keyword(section, keyword)
1316 7329 : CALL keyword_release(keyword)
1317 :
1318 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1319 : description="Defines the cutoff parameter of the generic potential.", &
1320 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1321 : unit_str="angstrom"), &
1322 7329 : unit_str="angstrom")
1323 7329 : CALL section_add_keyword(section, keyword)
1324 7329 : CALL keyword_release(keyword)
1325 :
1326 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1327 : description="Defines the lower bound of the potential. If not set the "// &
1328 : "range is the full range generated by the spline.", usage="RMIN {real}", &
1329 7329 : type_of_var=real_t, unit_str="angstrom")
1330 7329 : CALL section_add_keyword(section, keyword)
1331 7329 : CALL keyword_release(keyword)
1332 :
1333 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1334 : description="Defines the upper bound of the potential. If not set the "// &
1335 : "range is the full range generated by the spline.", usage="RMAX {real}", &
1336 7329 : type_of_var=real_t, unit_str="angstrom")
1337 7329 : CALL section_add_keyword(section, keyword)
1338 7329 : CALL keyword_release(keyword)
1339 :
1340 7329 : END SUBROUTINE create_GENPOT_section
1341 :
1342 : ! **************************************************************************************************
1343 : !> \brief This section specifies the input parameters for EAM potential type
1344 : !> \param section the section to create
1345 : !> \author teo
1346 : ! **************************************************************************************************
1347 1462 : SUBROUTINE create_EAM_section(section)
1348 : TYPE(section_type), POINTER :: section
1349 :
1350 : TYPE(keyword_type), POINTER :: keyword
1351 :
1352 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1353 : CALL section_create(section, __LOCATION__, name="EAM", &
1354 : description="This section specifies the input parameters for EAM potential type.", &
1355 2924 : citations=[Foiles1986], n_keywords=1, n_subsections=0, repeats=.TRUE.)
1356 :
1357 1462 : NULLIFY (keyword)
1358 :
1359 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1360 : description="Defines the atomic kind involved in the nonbond potential", &
1361 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1362 1462 : n_var=2)
1363 1462 : CALL section_add_keyword(section, keyword)
1364 1462 : CALL keyword_release(keyword)
1365 :
1366 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1367 : variants=["PARMFILE"], &
1368 : description="Specifies the filename that contains the tabulated EAM potential. "// &
1369 : "File structure: the first line of the potential file contains a title. "// &
1370 : "The second line contains: atomic number, mass and lattice constant. "// &
1371 : "These information are parsed but not used in CP2K. The third line contains: "// &
1372 : "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1373 : "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1374 : "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1375 : "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1376 : "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1377 : "and its derivative [ev*au_c^-1].", &
1378 2924 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1379 1462 : CALL section_add_keyword(section, keyword)
1380 1462 : CALL keyword_release(keyword)
1381 :
1382 1462 : END SUBROUTINE create_EAM_section
1383 :
1384 : ! **************************************************************************************************
1385 : !> \brief This section specifies the input parameters for NEQUIP potential type
1386 : !> \param section the section to create
1387 : !> \author teo
1388 : ! **************************************************************************************************
1389 1462 : SUBROUTINE create_NEQUIP_section(section)
1390 : TYPE(section_type), POINTER :: section
1391 :
1392 : TYPE(keyword_type), POINTER :: keyword
1393 :
1394 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1395 : CALL section_create(section, __LOCATION__, name="NEQUIP", &
1396 : description="This section specifies the input parameters for NEQUIP potential type "// &
1397 : "based on equivariant neural networks, and for ALLEGRO, a local large-scale variant. "// &
1398 : "Note: To enable the prediction of stress, along with energies and forces, the keyword "// &
1399 : "StressForceOutput must be included in the nequip config *.yaml file used to train the "// &
1400 : "model, regardless of whether the model has been trained on the stress. "// &
1401 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1402 5848 : citations=[Batzner2022, Musaelian2023, Tan2025], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1403 :
1404 1462 : NULLIFY (keyword)
1405 :
1406 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1407 : description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1408 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1409 : "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1410 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1411 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1412 1462 : n_var=-1)
1413 1462 : CALL section_add_keyword(section, keyword)
1414 1462 : CALL keyword_release(keyword)
1415 :
1416 : CALL keyword_create(keyword, __LOCATION__, name="MODEL_TYPE", &
1417 : variants=["MODEL"], &
1418 : description="Specifies the type of model used. Allowed values are NEQUIP or ALLEGRO.", &
1419 2924 : usage="MODEL_TYPE {NEQUIP}", default_lc_val=" ")
1420 1462 : CALL section_add_keyword(section, keyword)
1421 1462 : CALL keyword_release(keyword)
1422 :
1423 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1424 : variants=["MODEL_FILE_NAME"], &
1425 : description="Specifies the filename that contains the NEQUIP model.", &
1426 2924 : usage="POT_FILE_NAME {FILENAME}", default_lc_val=" ")
1427 1462 : CALL section_add_keyword(section, keyword)
1428 1462 : CALL keyword_release(keyword)
1429 :
1430 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_LENGTH", &
1431 : description="Units of length in the NEQUIP model.pth file. "// &
1432 : "The units of positions, cell, energies and forces must be self-consistent: "// &
1433 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1434 1462 : usage="UNIT_LENGTH angstrom", default_c_val="angstrom")
1435 1462 : CALL section_add_keyword(section, keyword)
1436 1462 : CALL keyword_release(keyword)
1437 :
1438 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
1439 : description="Units of energy in the NEQUIP model.pth file. "// &
1440 : "The units of positions, energies and forces must be self-consistent: "// &
1441 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1442 1462 : usage="UNIT_ENERGY hartree", default_c_val="eV")
1443 1462 : CALL section_add_keyword(section, keyword)
1444 1462 : CALL keyword_release(keyword)
1445 :
1446 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
1447 : description="Units of the forces in the NEQUIP model.pth file. "// &
1448 : "The units of positions, energies and forces must be self-consistent: "// &
1449 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1450 1462 : usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1451 1462 : CALL section_add_keyword(section, keyword)
1452 1462 : CALL keyword_release(keyword)
1453 :
1454 1462 : END SUBROUTINE create_NEQUIP_section
1455 :
1456 : ! **************************************************************************************************
1457 : !> \brief This section specifies the input parameters for MACE potential type
1458 : !> \param section the section to create
1459 : !> \author Xinyue Sun
1460 : ! **************************************************************************************************
1461 1462 : SUBROUTINE create_MACE_section(section)
1462 : TYPE(section_type), POINTER :: section
1463 :
1464 : TYPE(keyword_type), POINTER :: keyword
1465 :
1466 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1467 : CALL section_create(section, __LOCATION__, name="MACE", &
1468 : description="This section specifies the input parameters for MACE potential type, "// &
1469 : "a higher-order equivariant message-passing neural network. "// &
1470 : "The MACE model must be exported to a TorchScript file that takes a single "// &
1471 : "dictionary argument (see the create_cp2k_model.py helper). "// &
1472 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1473 2924 : citations=[Batatia2022], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1474 :
1475 1462 : NULLIFY (keyword)
1476 :
1477 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1478 : description="Defines the atomic kinds involved in the MACE potential. "// &
1479 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1480 : "to MACE atom types is correct. This mapping should also be consistent for the "// &
1481 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1482 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1483 1462 : n_var=-1)
1484 1462 : CALL section_add_keyword(section, keyword)
1485 1462 : CALL keyword_release(keyword)
1486 :
1487 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1488 : variants=["MODEL_FILE_NAME"], &
1489 : description="Specifies the filename that contains the exported MACE model. "// &
1490 : "MACE models use standardized units (Angstrom for length, eV for energy, "// &
1491 : "eV/Angstrom for forces), so no unit keywords are required.", &
1492 2924 : usage="POT_FILE_NAME {FILENAME}", default_lc_val=" ")
1493 1462 : CALL section_add_keyword(section, keyword)
1494 1462 : CALL keyword_release(keyword)
1495 :
1496 1462 : END SUBROUTINE create_MACE_section
1497 :
1498 : ! **************************************************************************************************
1499 : !> \brief This section specifies the input parameters for ACE potential type
1500 : !> \param section the section to create
1501 : !> \author
1502 : ! **************************************************************************************************
1503 1462 : SUBROUTINE create_ACE_section(section)
1504 : TYPE(section_type), POINTER :: section
1505 :
1506 : TYPE(keyword_type), POINTER :: keyword
1507 :
1508 : CALL section_create(section, __LOCATION__, name="ACE", &
1509 : description="This section specifies the input parameters for Atomic Cluster Expansion type. "// &
1510 : "Mainly intended for accurate representation of "// &
1511 : "potential energy surfaces. "// &
1512 : "Requires linking with ACE library from "// &
1513 : "<a href=""https://github.com/ICAMS/lammps-user-pace"" "// &
1514 : "target=""_blank"">https://github.com/ICAMS/lammps-user-pace</a> .", &
1515 : citations=[Drautz2019, Lysogorskiy2021, Bochkarev2024], &
1516 5848 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1517 1462 : NULLIFY (keyword)
1518 :
1519 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1520 : description="Defines the atomic species. "// &
1521 : "Provide a list of each element, "// &
1522 : "making sure that the mapping from the ATOMS list to ACE atom types is correct.", &
1523 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1524 1462 : n_var=-1)
1525 1462 : CALL section_add_keyword(section, keyword)
1526 1462 : CALL keyword_release(keyword)
1527 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1528 : variants=["PARMFILE"], &
1529 : description="Specifies the filename that contains the ACE potential parameters.", &
1530 2924 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml")
1531 1462 : CALL section_add_keyword(section, keyword)
1532 1462 : CALL keyword_release(keyword)
1533 1462 : END SUBROUTINE create_ACE_section
1534 :
1535 : ! **************************************************************************************************
1536 : !> \brief This section specifies the input parameters for DEEPMD potential type
1537 : !> \param section the section to create
1538 : !> \author ybzhuang
1539 : ! **************************************************************************************************
1540 1462 : SUBROUTINE create_DEEPMD_section(section)
1541 : TYPE(section_type), POINTER :: section
1542 :
1543 : TYPE(keyword_type), POINTER :: keyword
1544 :
1545 : CALL section_create(section, __LOCATION__, name="DEEPMD", &
1546 : description="This section specifies the input parameters for Deep Potential type. "// &
1547 : "Mainly intended for things like neural network to DFT "// &
1548 : "to achieve correlated-wavefunction-like accuracy. "// &
1549 : "Requires linking with DeePMD-kit library from "// &
1550 : "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1551 : "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1552 4386 : citations=[Wang2018, Zeng2023], n_keywords=1, n_subsections=0, repeats=.FALSE.)
1553 1462 : NULLIFY (keyword)
1554 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1555 : description="Defines the atomic kinds involved in the Deep Potential. "// &
1556 : "Provide a list of each element, "// &
1557 : "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1558 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1559 1462 : n_var=-1)
1560 1462 : CALL section_add_keyword(section, keyword)
1561 1462 : CALL keyword_release(keyword)
1562 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1563 : variants=["PARMFILE"], &
1564 : description="Specifies the filename that contains the DeePMD-kit potential.", &
1565 2924 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1566 1462 : CALL section_add_keyword(section, keyword)
1567 1462 : CALL keyword_release(keyword)
1568 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_DEEPMD_TYPE", &
1569 : description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1570 : "Provide a list of index, making sure that the mapping "// &
1571 : "from the ATOMS list to DeePMD atom types is correct. ", &
1572 : usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1573 : "{TYPE INTEGER N}", type_of_var=integer_t, &
1574 1462 : n_var=-1)
1575 1462 : CALL section_add_keyword(section, keyword)
1576 1462 : CALL keyword_release(keyword)
1577 1462 : END SUBROUTINE create_DEEPMD_section
1578 :
1579 : ! **************************************************************************************************
1580 : !> \brief This section specifies the input parameters for Lennard-Jones potential type
1581 : !> \param section the section to create
1582 : !> \author teo
1583 : ! **************************************************************************************************
1584 5848 : SUBROUTINE create_LJ_section(section)
1585 : TYPE(section_type), POINTER :: section
1586 :
1587 : TYPE(keyword_type), POINTER :: keyword
1588 :
1589 5848 : CPASSERT(.NOT. ASSOCIATED(section))
1590 : CALL section_create(section, __LOCATION__, name="lennard-jones", &
1591 : description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1592 : "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1593 5848 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1594 :
1595 5848 : NULLIFY (keyword)
1596 :
1597 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1598 : description="Defines the atomic kind involved in the nonbond potential", &
1599 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1600 5848 : n_var=2)
1601 5848 : CALL section_add_keyword(section, keyword)
1602 5848 : CALL keyword_release(keyword)
1603 :
1604 : CALL keyword_create(keyword, __LOCATION__, name="EPSILON", &
1605 : description="Defines the EPSILON parameter of the LJ potential", &
1606 : usage="EPSILON {real}", type_of_var=real_t, &
1607 5848 : n_var=1, unit_str="K_e")
1608 5848 : CALL section_add_keyword(section, keyword)
1609 5848 : CALL keyword_release(keyword)
1610 :
1611 : CALL keyword_create(keyword, __LOCATION__, name="SIGMA", &
1612 : description="Defines the SIGMA parameter of the LJ potential", &
1613 : usage="SIGMA {real}", type_of_var=real_t, &
1614 5848 : n_var=1, unit_str="angstrom")
1615 5848 : CALL section_add_keyword(section, keyword)
1616 5848 : CALL keyword_release(keyword)
1617 :
1618 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1619 : description="Defines the cutoff parameter of the LJ potential", &
1620 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1621 : unit_str="angstrom"), &
1622 5848 : unit_str="angstrom")
1623 5848 : CALL section_add_keyword(section, keyword)
1624 5848 : CALL keyword_release(keyword)
1625 :
1626 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1627 : description="Defines the lower bound of the potential. If not set the range is the"// &
1628 : " full range generate by the spline", usage="RMIN {real}", &
1629 5848 : type_of_var=real_t, unit_str="angstrom")
1630 5848 : CALL section_add_keyword(section, keyword)
1631 5848 : CALL keyword_release(keyword)
1632 :
1633 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1634 : description="Defines the upper bound of the potential. If not set the range is the"// &
1635 : " full range generate by the spline", usage="RMAX {real}", &
1636 5848 : type_of_var=real_t, unit_str="angstrom")
1637 5848 : CALL section_add_keyword(section, keyword)
1638 5848 : CALL keyword_release(keyword)
1639 :
1640 5848 : END SUBROUTINE create_LJ_section
1641 :
1642 : ! **************************************************************************************************
1643 : !> \brief This section specifies the input parameters for Williams potential type
1644 : !> \param section the section to create
1645 : !> \author teo
1646 : ! **************************************************************************************************
1647 5848 : SUBROUTINE create_Williams_section(section)
1648 : TYPE(section_type), POINTER :: section
1649 :
1650 : TYPE(keyword_type), POINTER :: keyword
1651 :
1652 5848 : CPASSERT(.NOT. ASSOCIATED(section))
1653 : CALL section_create(section, __LOCATION__, name="williams", &
1654 : description="This section specifies the input parameters for WILLIAMS potential type. "// &
1655 : "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1656 5848 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1657 :
1658 5848 : NULLIFY (keyword)
1659 :
1660 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1661 : description="Defines the atomic kind involved in the nonbond potential", &
1662 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1663 5848 : n_var=2)
1664 5848 : CALL section_add_keyword(section, keyword)
1665 5848 : CALL keyword_release(keyword)
1666 :
1667 : CALL keyword_create(keyword, __LOCATION__, name="A", &
1668 : description="Defines the A parameter of the Williams potential", &
1669 : usage="A {real}", type_of_var=real_t, &
1670 5848 : n_var=1, unit_str="K_e")
1671 5848 : CALL section_add_keyword(section, keyword)
1672 5848 : CALL keyword_release(keyword)
1673 :
1674 : CALL keyword_create(keyword, __LOCATION__, name="B", &
1675 : description="Defines the B parameter of the Williams potential", &
1676 : usage="B {real}", type_of_var=real_t, &
1677 5848 : n_var=1, unit_str="angstrom^-1")
1678 5848 : CALL section_add_keyword(section, keyword)
1679 5848 : CALL keyword_release(keyword)
1680 :
1681 : CALL keyword_create(keyword, __LOCATION__, name="C", &
1682 : description="Defines the C parameter of the Williams potential", &
1683 : usage="C {real}", type_of_var=real_t, &
1684 5848 : n_var=1, unit_str="K_e*angstrom^6")
1685 5848 : CALL section_add_keyword(section, keyword)
1686 5848 : CALL keyword_release(keyword)
1687 :
1688 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1689 : description="Defines the cutoff parameter of the Williams potential", &
1690 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1691 : unit_str="angstrom"), &
1692 5848 : unit_str="angstrom")
1693 5848 : CALL section_add_keyword(section, keyword)
1694 5848 : CALL keyword_release(keyword)
1695 :
1696 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1697 : description="Defines the lower bound of the potential. If not set the range is the"// &
1698 : " full range generate by the spline", usage="RMIN {real}", &
1699 5848 : type_of_var=real_t, unit_str="angstrom")
1700 5848 : CALL section_add_keyword(section, keyword)
1701 5848 : CALL keyword_release(keyword)
1702 :
1703 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1704 : description="Defines the upper bound of the potential. If not set the range is the"// &
1705 : " full range generate by the spline", usage="RMAX {real}", &
1706 5848 : type_of_var=real_t, unit_str="angstrom")
1707 5848 : CALL section_add_keyword(section, keyword)
1708 5848 : CALL keyword_release(keyword)
1709 :
1710 5848 : END SUBROUTINE create_Williams_section
1711 :
1712 : ! **************************************************************************************************
1713 : !> \brief This section specifies the input parameters for Goodwin potential type
1714 : !> \param section the section to create
1715 : !> \author teo
1716 : ! **************************************************************************************************
1717 5848 : SUBROUTINE create_Goodwin_section(section)
1718 : TYPE(section_type), POINTER :: section
1719 :
1720 : TYPE(keyword_type), POINTER :: keyword
1721 :
1722 5848 : CPASSERT(.NOT. ASSOCIATED(section))
1723 : CALL section_create(section, __LOCATION__, name="goodwin", &
1724 : description="This section specifies the input parameters for GOODWIN potential type. "// &
1725 : "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1726 5848 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1727 :
1728 5848 : NULLIFY (keyword)
1729 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1730 : description="Defines the atomic kind involved in the nonbond potential", &
1731 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1732 5848 : n_var=2)
1733 5848 : CALL section_add_keyword(section, keyword)
1734 5848 : CALL keyword_release(keyword)
1735 :
1736 : CALL keyword_create(keyword, __LOCATION__, name="VR0", &
1737 : description="Defines the VR0 parameter of the Goodwin potential", &
1738 : usage="VR0 {real}", type_of_var=real_t, &
1739 5848 : n_var=1, unit_str="K_e")
1740 5848 : CALL section_add_keyword(section, keyword)
1741 5848 : CALL keyword_release(keyword)
1742 :
1743 : CALL keyword_create(keyword, __LOCATION__, name="D", &
1744 : description="Defines the D parameter of the Goodwin potential", &
1745 : usage="D {real}", type_of_var=real_t, &
1746 5848 : n_var=1, unit_str="angstrom")
1747 5848 : CALL section_add_keyword(section, keyword)
1748 5848 : CALL keyword_release(keyword)
1749 :
1750 : CALL keyword_create(keyword, __LOCATION__, name="DC", &
1751 : description="Defines the DC parameter of the Goodwin potential", &
1752 : usage="DC {real}", type_of_var=real_t, &
1753 5848 : n_var=1, unit_str="angstrom")
1754 5848 : CALL section_add_keyword(section, keyword)
1755 5848 : CALL keyword_release(keyword)
1756 :
1757 : CALL keyword_create(keyword, __LOCATION__, name="M", &
1758 : description="Defines the M parameter of the Goodwin potential", &
1759 : usage="M {real}", type_of_var=integer_t, &
1760 5848 : n_var=1)
1761 5848 : CALL section_add_keyword(section, keyword)
1762 5848 : CALL keyword_release(keyword)
1763 :
1764 : CALL keyword_create(keyword, __LOCATION__, name="MC", &
1765 : description="Defines the MC parameter of the Goodwin potential", &
1766 : usage="MC {real}", type_of_var=integer_t, &
1767 5848 : n_var=1)
1768 5848 : CALL section_add_keyword(section, keyword)
1769 5848 : CALL keyword_release(keyword)
1770 :
1771 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1772 : description="Defines the cutoff parameter of the Goodwin potential", &
1773 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1774 : unit_str="angstrom"), &
1775 5848 : unit_str="angstrom")
1776 5848 : CALL section_add_keyword(section, keyword)
1777 5848 : CALL keyword_release(keyword)
1778 :
1779 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1780 : description="Defines the lower bound of the potential. If not set the range is the"// &
1781 : " full range generate by the spline", usage="RMIN {real}", &
1782 5848 : type_of_var=real_t, unit_str="angstrom")
1783 5848 : CALL section_add_keyword(section, keyword)
1784 5848 : CALL keyword_release(keyword)
1785 :
1786 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1787 : description="Defines the upper bound of the potential. If not set the range is the"// &
1788 : " full range generate by the spline", usage="RMAX {real}", &
1789 5848 : type_of_var=real_t, unit_str="angstrom")
1790 5848 : CALL section_add_keyword(section, keyword)
1791 5848 : CALL keyword_release(keyword)
1792 :
1793 5848 : END SUBROUTINE create_Goodwin_section
1794 :
1795 : ! **************************************************************************************************
1796 : !> \brief This section specifies the input parameters for IPBV potential type
1797 : !> \param section the section to create
1798 : !> \author teo
1799 : ! **************************************************************************************************
1800 1462 : SUBROUTINE create_ipbv_section(section)
1801 : TYPE(section_type), POINTER :: section
1802 :
1803 : TYPE(keyword_type), POINTER :: keyword
1804 :
1805 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1806 : CALL section_create(section, __LOCATION__, name="ipbv", &
1807 : description="This section specifies the input parameters for IPBV potential type. "// &
1808 : "Functional form: Implicit table function.", &
1809 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1810 :
1811 1462 : NULLIFY (keyword)
1812 :
1813 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1814 : description="Defines the atomic kind involved in the IPBV nonbond potential", &
1815 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1816 1462 : n_var=2)
1817 1462 : CALL section_add_keyword(section, keyword)
1818 1462 : CALL keyword_release(keyword)
1819 :
1820 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1821 : description="Defines the cutoff parameter of the IPBV potential", &
1822 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1823 : unit_str="angstrom"), &
1824 1462 : unit_str="angstrom")
1825 1462 : CALL section_add_keyword(section, keyword)
1826 1462 : CALL keyword_release(keyword)
1827 :
1828 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1829 : description="Defines the lower bound of the potential. If not set the range is the"// &
1830 : " full range generate by the spline", usage="RMIN {real}", &
1831 1462 : type_of_var=real_t, unit_str="angstrom")
1832 1462 : CALL section_add_keyword(section, keyword)
1833 1462 : CALL keyword_release(keyword)
1834 :
1835 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1836 : description="Defines the upper bound of the potential. If not set the range is the"// &
1837 : " full range generate by the spline", usage="RMAX {real}", &
1838 1462 : type_of_var=real_t, unit_str="angstrom")
1839 1462 : CALL section_add_keyword(section, keyword)
1840 1462 : CALL keyword_release(keyword)
1841 :
1842 1462 : END SUBROUTINE create_ipbv_section
1843 :
1844 : ! **************************************************************************************************
1845 : !> \brief This section specifies the input parameters for BMHFT potential type
1846 : !> \param section the section to create
1847 : !> \author teo
1848 : ! **************************************************************************************************
1849 1462 : SUBROUTINE create_BMHFT_section(section)
1850 : TYPE(section_type), POINTER :: section
1851 :
1852 : TYPE(keyword_type), POINTER :: keyword
1853 :
1854 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1855 : CALL section_create(section, __LOCATION__, name="BMHFT", &
1856 : description="This section specifies the input parameters for BMHFT potential type. "// &
1857 : "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1858 : "Values available inside cp2k only for the Na/Cl pair.", &
1859 4386 : citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.)
1860 :
1861 1462 : NULLIFY (keyword)
1862 :
1863 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1864 : description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1865 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1866 1462 : n_var=2)
1867 1462 : CALL section_add_keyword(section, keyword)
1868 1462 : CALL keyword_release(keyword)
1869 :
1870 : CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", &
1871 : description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1872 : " at the moment only Na and Cl.", &
1873 : usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1874 1462 : n_var=2)
1875 1462 : CALL section_add_keyword(section, keyword)
1876 1462 : CALL keyword_release(keyword)
1877 :
1878 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1879 : description="Defines the cutoff parameter of the BMHFT potential", &
1880 : usage="RCUT {real}", default_r_val=7.8_dp, &
1881 1462 : unit_str="angstrom")
1882 1462 : CALL section_add_keyword(section, keyword)
1883 1462 : CALL keyword_release(keyword)
1884 :
1885 : CALL keyword_create(keyword, __LOCATION__, name="A", &
1886 : description="Defines the A parameter of the Fumi-Tosi Potential", &
1887 : usage="A {real}", type_of_var=real_t, &
1888 1462 : n_var=1, unit_str="hartree")
1889 1462 : CALL section_add_keyword(section, keyword)
1890 1462 : CALL keyword_release(keyword)
1891 :
1892 : CALL keyword_create(keyword, __LOCATION__, name="B", &
1893 : description="Defines the B parameter of the Fumi-Tosi Potential", &
1894 : usage="B {real}", type_of_var=real_t, &
1895 1462 : n_var=1, unit_str="angstrom^-1")
1896 1462 : CALL section_add_keyword(section, keyword)
1897 1462 : CALL keyword_release(keyword)
1898 :
1899 : CALL keyword_create(keyword, __LOCATION__, name="C", &
1900 : description="Defines the C parameter of the Fumi-Tosi Potential", &
1901 : usage="C {real}", type_of_var=real_t, &
1902 1462 : n_var=1, unit_str="hartree*angstrom^6")
1903 1462 : CALL section_add_keyword(section, keyword)
1904 1462 : CALL keyword_release(keyword)
1905 :
1906 : CALL keyword_create(keyword, __LOCATION__, name="D", &
1907 : description="Defines the D parameter of the Fumi-Tosi Potential", &
1908 : usage="D {real}", type_of_var=real_t, &
1909 1462 : n_var=1, unit_str="hartree*angstrom^8")
1910 1462 : CALL section_add_keyword(section, keyword)
1911 1462 : CALL keyword_release(keyword)
1912 :
1913 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1914 : description="Defines the lower bound of the potential. If not set the range is the"// &
1915 : " full range generate by the spline", usage="RMIN {real}", &
1916 1462 : type_of_var=real_t, unit_str="angstrom")
1917 1462 : CALL section_add_keyword(section, keyword)
1918 1462 : CALL keyword_release(keyword)
1919 :
1920 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1921 : description="Defines the upper bound of the potential. If not set the range is the"// &
1922 : " full range generate by the spline", usage="RMAX {real}", &
1923 1462 : type_of_var=real_t, unit_str="angstrom")
1924 1462 : CALL section_add_keyword(section, keyword)
1925 1462 : CALL keyword_release(keyword)
1926 :
1927 1462 : END SUBROUTINE create_BMHFT_section
1928 :
1929 : ! **************************************************************************************************
1930 : !> \brief This section specifies the input parameters for BMHFTD potential type
1931 : !> \param section the section to create
1932 : !> \par History
1933 : !> - Unused input keyword ORDER removed (18.10.2021, MK)
1934 : !> \author Mathieu Salanne 05.2010
1935 : ! **************************************************************************************************
1936 1462 : SUBROUTINE create_BMHFTD_section(section)
1937 : TYPE(section_type), POINTER :: section
1938 :
1939 : TYPE(keyword_type), POINTER :: keyword
1940 :
1941 1462 : CPASSERT(.NOT. ASSOCIATED(section))
1942 : CALL section_create(section, __LOCATION__, name="BMHFTD", &
1943 : description="This section specifies the input parameters for the BMHFTD potential type. "// &
1944 : "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
1945 : "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
1946 : "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
1947 4386 : citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.)
1948 :
1949 1462 : NULLIFY (keyword)
1950 :
1951 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1952 : description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
1953 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1954 1462 : n_var=2)
1955 1462 : CALL section_add_keyword(section, keyword)
1956 1462 : CALL keyword_release(keyword)
1957 :
1958 : CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", &
1959 : description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
1960 : " at the moment no species included.", &
1961 : usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1962 1462 : n_var=2)
1963 1462 : CALL section_add_keyword(section, keyword)
1964 1462 : CALL keyword_release(keyword)
1965 :
1966 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1967 : description="Defines the cutoff parameter of the BMHFTD potential", &
1968 : usage="RCUT {real}", default_r_val=7.8_dp, &
1969 1462 : unit_str="angstrom")
1970 1462 : CALL section_add_keyword(section, keyword)
1971 1462 : CALL keyword_release(keyword)
1972 :
1973 : CALL keyword_create(keyword, __LOCATION__, name="A", &
1974 : description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
1975 : usage="A {real}", type_of_var=real_t, &
1976 1462 : n_var=1, unit_str="hartree")
1977 1462 : CALL section_add_keyword(section, keyword)
1978 1462 : CALL keyword_release(keyword)
1979 :
1980 : CALL keyword_create(keyword, __LOCATION__, name="B", &
1981 : description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
1982 : usage="B {real}", type_of_var=real_t, &
1983 1462 : n_var=1, unit_str="angstrom^-1")
1984 1462 : CALL section_add_keyword(section, keyword)
1985 1462 : CALL keyword_release(keyword)
1986 :
1987 : CALL keyword_create(keyword, __LOCATION__, name="C", &
1988 : description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
1989 : usage="C {real}", type_of_var=real_t, &
1990 1462 : n_var=1, unit_str="hartree*angstrom^6")
1991 1462 : CALL section_add_keyword(section, keyword)
1992 1462 : CALL keyword_release(keyword)
1993 :
1994 : CALL keyword_create(keyword, __LOCATION__, name="D", &
1995 : description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
1996 : usage="D {real}", type_of_var=real_t, &
1997 1462 : n_var=1, unit_str="hartree*angstrom^8")
1998 1462 : CALL section_add_keyword(section, keyword)
1999 1462 : CALL keyword_release(keyword)
2000 :
2001 : CALL keyword_create(keyword, __LOCATION__, name="BD", &
2002 : description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2003 : "One or two parameter values are expected. If only one value is provided, then this "// &
2004 : "value will be used both for the 6th and the 8th order term.", &
2005 : usage="BD {real} {real}", type_of_var=real_t, &
2006 1462 : n_var=-1, unit_str="angstrom^-1")
2007 1462 : CALL section_add_keyword(section, keyword)
2008 1462 : CALL keyword_release(keyword)
2009 :
2010 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2011 : description="Defines the lower bound of the potential. If not set the range is the"// &
2012 : " full range generate by the spline", usage="RMIN {real}", &
2013 1462 : type_of_var=real_t, unit_str="angstrom")
2014 1462 : CALL section_add_keyword(section, keyword)
2015 1462 : CALL keyword_release(keyword)
2016 :
2017 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2018 : description="Defines the upper bound of the potential. If not set the range is the"// &
2019 : " full range generate by the spline", usage="RMAX {real}", &
2020 1462 : type_of_var=real_t, unit_str="angstrom")
2021 1462 : CALL section_add_keyword(section, keyword)
2022 1462 : CALL keyword_release(keyword)
2023 :
2024 1462 : END SUBROUTINE create_BMHFTD_section
2025 :
2026 : ! **************************************************************************************************
2027 : !> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2028 : !> \param section the section to create
2029 : !> \author MI
2030 : ! **************************************************************************************************
2031 1462 : SUBROUTINE create_Buck4r_section(section)
2032 : TYPE(section_type), POINTER :: section
2033 :
2034 : TYPE(keyword_type), POINTER :: keyword
2035 :
2036 1462 : CPASSERT(.NOT. ASSOCIATED(section))
2037 : CALL section_create(section, __LOCATION__, name="BUCK4RANGES", &
2038 : description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2039 : " potential type."//newline// &
2040 : "| Range | Functional Form |"//newline// &
2041 : "| ----- | --------------- |"//newline// &
2042 : "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2043 : "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2044 : "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2045 : "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2046 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2047 :
2048 1462 : NULLIFY (keyword)
2049 :
2050 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2051 : description="Defines the atomic kind involved in the nonbond potential", &
2052 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2053 1462 : n_var=2)
2054 1462 : CALL section_add_keyword(section, keyword)
2055 1462 : CALL keyword_release(keyword)
2056 :
2057 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2058 : description="Defines the A parameter of the Buckingham potential", &
2059 : usage="A {real}", type_of_var=real_t, &
2060 1462 : n_var=1, unit_str="K_e")
2061 1462 : CALL section_add_keyword(section, keyword)
2062 1462 : CALL keyword_release(keyword)
2063 :
2064 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2065 : description="Defines the B parameter of the Buckingham potential", &
2066 : usage="B {real}", type_of_var=real_t, &
2067 1462 : n_var=1, unit_str="angstrom^-1")
2068 1462 : CALL section_add_keyword(section, keyword)
2069 1462 : CALL keyword_release(keyword)
2070 :
2071 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2072 : description="Defines the C parameter of the Buckingham potential", &
2073 : usage="C {real}", type_of_var=real_t, &
2074 1462 : n_var=1, unit_str="K_e*angstrom^6")
2075 1462 : CALL section_add_keyword(section, keyword)
2076 1462 : CALL keyword_release(keyword)
2077 :
2078 : CALL keyword_create(keyword, __LOCATION__, name="R1", &
2079 : description="Defines the upper bound of the first range ", &
2080 : usage="R1 {real}", type_of_var=real_t, &
2081 1462 : n_var=1, unit_str="angstrom")
2082 1462 : CALL section_add_keyword(section, keyword)
2083 1462 : CALL keyword_release(keyword)
2084 :
2085 : CALL keyword_create(keyword, __LOCATION__, name="R2", &
2086 : description="Defines the upper bound of the second range ", &
2087 : usage="R2 {real}", type_of_var=real_t, &
2088 1462 : n_var=1, unit_str="angstrom")
2089 1462 : CALL section_add_keyword(section, keyword)
2090 1462 : CALL keyword_release(keyword)
2091 :
2092 : CALL keyword_create(keyword, __LOCATION__, name="R3", &
2093 : description="Defines the upper bound of the third range ", &
2094 : usage="R3 {real}", type_of_var=real_t, &
2095 1462 : n_var=1, unit_str="angstrom")
2096 1462 : CALL section_add_keyword(section, keyword)
2097 1462 : CALL keyword_release(keyword)
2098 :
2099 : CALL keyword_create(keyword, __LOCATION__, name="POLY1", &
2100 : description="Coefficients of the polynomial used in the second range "// &
2101 : "This keyword can be repeated several times.", &
2102 : usage="POLY1 C1 C2 C3 ..", &
2103 1462 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2104 1462 : CALL section_add_keyword(section, keyword)
2105 1462 : CALL keyword_release(keyword)
2106 :
2107 : CALL keyword_create(keyword, __LOCATION__, name="POLY2", &
2108 : description="Coefficients of the polynomial used in the third range "// &
2109 : "This keyword can be repeated several times.", &
2110 : usage="POLY2 C1 C2 C3 ..", &
2111 1462 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2112 1462 : CALL section_add_keyword(section, keyword)
2113 1462 : CALL keyword_release(keyword)
2114 :
2115 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2116 : description="Defines the cutoff parameter of the Buckingham potential", &
2117 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2118 : unit_str="angstrom"), &
2119 1462 : unit_str="angstrom")
2120 1462 : CALL section_add_keyword(section, keyword)
2121 1462 : CALL keyword_release(keyword)
2122 :
2123 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2124 : description="Defines the lower bound of the potential. If not set the range is the"// &
2125 : " full range generate by the spline", usage="RMIN {real}", &
2126 1462 : type_of_var=real_t, unit_str="angstrom")
2127 1462 : CALL section_add_keyword(section, keyword)
2128 1462 : CALL keyword_release(keyword)
2129 :
2130 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2131 : description="Defines the upper bound of the potential. If not set the range is the"// &
2132 : " full range generate by the spline", usage="RMAX {real}", &
2133 1462 : type_of_var=real_t, unit_str="angstrom")
2134 1462 : CALL section_add_keyword(section, keyword)
2135 1462 : CALL keyword_release(keyword)
2136 :
2137 1462 : END SUBROUTINE create_Buck4r_section
2138 :
2139 : ! **************************************************************************************************
2140 : !> \brief This section specifies the input parameters for Buckingham + Morse potential type
2141 : !> \param section the section to create
2142 : !> \author MI
2143 : ! **************************************************************************************************
2144 1462 : SUBROUTINE create_Buckmorse_section(section)
2145 : TYPE(section_type), POINTER :: section
2146 :
2147 : TYPE(keyword_type), POINTER :: keyword
2148 :
2149 1462 : CPASSERT(.NOT. ASSOCIATED(section))
2150 : CALL section_create( &
2151 : section, __LOCATION__, name="BUCKMORSE", &
2152 : description="This section specifies the input parameters for"// &
2153 : " Buckingham plus Morse potential type"// &
2154 : " 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)]}.", &
2155 2924 : citations=[Yamada2000], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2156 :
2157 1462 : NULLIFY (keyword)
2158 :
2159 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2160 : description="Defines the atomic kind involved in the nonbond potential", &
2161 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2162 1462 : n_var=2)
2163 1462 : CALL section_add_keyword(section, keyword)
2164 1462 : CALL keyword_release(keyword)
2165 :
2166 : CALL keyword_create(keyword, __LOCATION__, name="F0", &
2167 : description="Defines the f0 parameter of Buckingham+Morse potential", &
2168 : usage="F0 {real}", type_of_var=real_t, &
2169 1462 : n_var=1, unit_str="K_e*angstrom^-1")
2170 1462 : CALL section_add_keyword(section, keyword)
2171 1462 : CALL keyword_release(keyword)
2172 :
2173 : CALL keyword_create(keyword, __LOCATION__, name="A1", &
2174 : description="Defines the A1 parameter of Buckingham+Morse potential", &
2175 : usage="A1 {real}", type_of_var=real_t, &
2176 1462 : n_var=1, unit_str="angstrom")
2177 1462 : CALL section_add_keyword(section, keyword)
2178 1462 : CALL keyword_release(keyword)
2179 :
2180 : CALL keyword_create(keyword, __LOCATION__, name="A2", &
2181 : description="Defines the A2 parameter of Buckingham+Morse potential", &
2182 : usage="A2 {real}", type_of_var=real_t, &
2183 1462 : n_var=1, unit_str="angstrom")
2184 1462 : CALL section_add_keyword(section, keyword)
2185 1462 : CALL keyword_release(keyword)
2186 :
2187 : CALL keyword_create(keyword, __LOCATION__, name="B1", &
2188 : description="Defines the B1 parameter of Buckingham+Morse potential", &
2189 : usage="B1 {real}", type_of_var=real_t, &
2190 1462 : n_var=1, unit_str="angstrom")
2191 1462 : CALL section_add_keyword(section, keyword)
2192 1462 : CALL keyword_release(keyword)
2193 :
2194 : CALL keyword_create(keyword, __LOCATION__, name="B2", &
2195 : description="Defines the B2 parameter of Buckingham+Morse potential", &
2196 : usage="B2 {real}", type_of_var=real_t, &
2197 1462 : n_var=1, unit_str="angstrom")
2198 1462 : CALL section_add_keyword(section, keyword)
2199 1462 : CALL keyword_release(keyword)
2200 :
2201 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2202 : description="Defines the C parameter of Buckingham+Morse potential", &
2203 : usage="C {real}", type_of_var=real_t, &
2204 1462 : n_var=1, unit_str="K_e*angstrom^6")
2205 1462 : CALL section_add_keyword(section, keyword)
2206 1462 : CALL keyword_release(keyword)
2207 :
2208 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2209 : description="Defines the amplitude for the Morse part ", &
2210 : usage="D {real}", type_of_var=real_t, &
2211 1462 : n_var=1, unit_str="K_e")
2212 1462 : CALL section_add_keyword(section, keyword)
2213 1462 : CALL keyword_release(keyword)
2214 :
2215 : CALL keyword_create(keyword, __LOCATION__, name="R0", &
2216 : description="Defines the equilibrium distance for the Morse part ", &
2217 : usage="R0 {real}", type_of_var=real_t, &
2218 1462 : n_var=1, unit_str="angstrom")
2219 1462 : CALL section_add_keyword(section, keyword)
2220 1462 : CALL keyword_release(keyword)
2221 :
2222 : CALL keyword_create(keyword, __LOCATION__, name="Beta", &
2223 : description="Defines the width for the Morse part ", &
2224 : usage="Beta {real}", type_of_var=real_t, &
2225 1462 : n_var=1, unit_str="angstrom^-1")
2226 1462 : CALL section_add_keyword(section, keyword)
2227 1462 : CALL keyword_release(keyword)
2228 :
2229 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2230 : description="Defines the cutoff parameter of the Buckingham potential", &
2231 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2232 : unit_str="angstrom"), &
2233 1462 : unit_str="angstrom")
2234 1462 : CALL section_add_keyword(section, keyword)
2235 1462 : CALL keyword_release(keyword)
2236 :
2237 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2238 : description="Defines the lower bound of the potential. If not set the range is the"// &
2239 : " full range generate by the spline", usage="RMIN {real}", &
2240 1462 : type_of_var=real_t, unit_str="angstrom")
2241 1462 : CALL section_add_keyword(section, keyword)
2242 1462 : CALL keyword_release(keyword)
2243 :
2244 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2245 : description="Defines the upper bound of the potential. If not set the range is the"// &
2246 : " full range generate by the spline", usage="RMAX {real}", &
2247 1462 : type_of_var=real_t, unit_str="angstrom")
2248 1462 : CALL section_add_keyword(section, keyword)
2249 1462 : CALL keyword_release(keyword)
2250 :
2251 1462 : END SUBROUTINE create_Buckmorse_section
2252 :
2253 : ! **************************************************************************************************
2254 : !> \brief This section specifies the input parameters for Tersoff potential type
2255 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2256 : !> \param section ...
2257 : ! **************************************************************************************************
2258 1462 : SUBROUTINE create_Tersoff_section(section)
2259 : TYPE(section_type), POINTER :: section
2260 :
2261 : TYPE(keyword_type), POINTER :: keyword
2262 :
2263 1462 : CPASSERT(.NOT. ASSOCIATED(section))
2264 : CALL section_create(section, __LOCATION__, name="TERSOFF", &
2265 : description="This section specifies the input parameters for Tersoff potential type.", &
2266 2924 : citations=[Tersoff1988], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2267 :
2268 1462 : NULLIFY (keyword)
2269 :
2270 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2271 : description="Defines the atomic kind involved in the nonbond potential", &
2272 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2273 1462 : n_var=2)
2274 1462 : CALL section_add_keyword(section, keyword)
2275 1462 : CALL keyword_release(keyword)
2276 :
2277 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2278 : description="Defines the A parameter of Tersoff potential", &
2279 : usage="A {real}", type_of_var=real_t, &
2280 : default_r_val=cp_unit_to_cp2k(value=1.8308E3_dp, &
2281 : unit_str="eV"), &
2282 1462 : n_var=1, unit_str="eV")
2283 1462 : CALL section_add_keyword(section, keyword)
2284 1462 : CALL keyword_release(keyword)
2285 :
2286 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2287 : description="Defines the B parameter of Tersoff potential", &
2288 : usage="B {real}", type_of_var=real_t, &
2289 : default_r_val=cp_unit_to_cp2k(value=4.7118E2_dp, &
2290 : unit_str="eV"), &
2291 1462 : n_var=1, unit_str="eV")
2292 1462 : CALL section_add_keyword(section, keyword)
2293 1462 : CALL keyword_release(keyword)
2294 :
2295 : CALL keyword_create(keyword, __LOCATION__, name="lambda1", &
2296 : description="Defines the lambda1 parameter of Tersoff potential", &
2297 : usage="lambda1 {real}", type_of_var=real_t, &
2298 : default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2299 : unit_str="angstrom^-1"), &
2300 1462 : n_var=1, unit_str="angstrom^-1")
2301 1462 : CALL section_add_keyword(section, keyword)
2302 1462 : CALL keyword_release(keyword)
2303 :
2304 : CALL keyword_create(keyword, __LOCATION__, name="lambda2", &
2305 : description="Defines the lambda2 parameter of Tersoff potential", &
2306 : usage="lambda2 {real}", type_of_var=real_t, &
2307 : default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2308 : unit_str="angstrom^-1"), &
2309 1462 : n_var=1, unit_str="angstrom^-1")
2310 1462 : CALL section_add_keyword(section, keyword)
2311 1462 : CALL keyword_release(keyword)
2312 :
2313 : CALL keyword_create(keyword, __LOCATION__, name="alpha", &
2314 : description="Defines the alpha parameter of Tersoff potential", &
2315 : usage="alpha {real}", type_of_var=real_t, &
2316 : default_r_val=0.0_dp, &
2317 1462 : n_var=1)
2318 1462 : CALL section_add_keyword(section, keyword)
2319 1462 : CALL keyword_release(keyword)
2320 :
2321 : CALL keyword_create(keyword, __LOCATION__, name="beta", &
2322 : description="Defines the beta parameter of Tersoff potential", &
2323 : usage="beta {real}", type_of_var=real_t, &
2324 : default_r_val=1.0999E-6_dp, &
2325 1462 : n_var=1, unit_str="")
2326 1462 : CALL section_add_keyword(section, keyword)
2327 1462 : CALL keyword_release(keyword)
2328 :
2329 : CALL keyword_create(keyword, __LOCATION__, name="n", &
2330 : description="Defines the n parameter of Tersoff potential", &
2331 : usage="n {real}", type_of_var=real_t, &
2332 : default_r_val=7.8734E-1_dp, &
2333 1462 : n_var=1, unit_str="")
2334 1462 : CALL section_add_keyword(section, keyword)
2335 1462 : CALL keyword_release(keyword)
2336 :
2337 : CALL keyword_create(keyword, __LOCATION__, name="c", &
2338 : description="Defines the c parameter of Tersoff potential", &
2339 : usage="c {real}", type_of_var=real_t, &
2340 : default_r_val=1.0039E5_dp, &
2341 1462 : n_var=1, unit_str="")
2342 1462 : CALL section_add_keyword(section, keyword)
2343 1462 : CALL keyword_release(keyword)
2344 :
2345 : CALL keyword_create(keyword, __LOCATION__, name="d", &
2346 : description="Defines the d parameter of Tersoff potential", &
2347 : usage="d {real}", type_of_var=real_t, &
2348 : default_r_val=1.6218E1_dp, &
2349 1462 : n_var=1, unit_str="")
2350 1462 : CALL section_add_keyword(section, keyword)
2351 1462 : CALL keyword_release(keyword)
2352 :
2353 : CALL keyword_create(keyword, __LOCATION__, name="h", &
2354 : description="Defines the h parameter of Tersoff potential", &
2355 : usage="h {real}", type_of_var=real_t, &
2356 : default_r_val=-5.9826E-1_dp, &
2357 1462 : n_var=1, unit_str="")
2358 1462 : CALL section_add_keyword(section, keyword)
2359 1462 : CALL keyword_release(keyword)
2360 :
2361 : CALL keyword_create(keyword, __LOCATION__, name="lambda3", &
2362 : description="Defines the lambda3 parameter of Tersoff potential", &
2363 : usage="lambda3 {real}", type_of_var=real_t, &
2364 : default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2365 : unit_str="angstrom^-1"), &
2366 1462 : n_var=1, unit_str="angstrom^-1")
2367 1462 : CALL section_add_keyword(section, keyword)
2368 1462 : CALL keyword_release(keyword)
2369 :
2370 : CALL keyword_create(keyword, __LOCATION__, name="bigR", &
2371 : description="Defines the bigR parameter of Tersoff potential", &
2372 : usage="bigR {real}", type_of_var=real_t, &
2373 : default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2374 : unit_str="angstrom"), &
2375 1462 : n_var=1, unit_str="angstrom")
2376 1462 : CALL section_add_keyword(section, keyword)
2377 1462 : CALL keyword_release(keyword)
2378 :
2379 : CALL keyword_create(keyword, __LOCATION__, name="bigD", &
2380 : description="Defines the D parameter of Tersoff potential", &
2381 : usage="bigD {real}", type_of_var=real_t, &
2382 : default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2383 : unit_str="angstrom"), &
2384 1462 : n_var=1, unit_str="angstrom")
2385 1462 : CALL section_add_keyword(section, keyword)
2386 1462 : CALL keyword_release(keyword)
2387 :
2388 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2389 : description="Defines the cutoff parameter of the tersoff potential."// &
2390 : " This parameter is in principle already defined by the values of"// &
2391 : " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2392 : " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2393 : " the same consistent definition of RCUT for all potentials.", &
2394 : usage="RCUT {real}", type_of_var=real_t, &
2395 1462 : n_var=1, unit_str="angstrom")
2396 1462 : CALL section_add_keyword(section, keyword)
2397 1462 : CALL keyword_release(keyword)
2398 :
2399 1462 : END SUBROUTINE create_Tersoff_section
2400 :
2401 : ! **************************************************************************************************
2402 : !> \brief This section specifies the input parameters for Siepmann-Sprik
2403 : !> potential type
2404 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2405 : !> \param section ...
2406 : ! **************************************************************************************************
2407 1462 : SUBROUTINE create_Siepmann_section(section)
2408 : TYPE(section_type), POINTER :: section
2409 :
2410 : TYPE(keyword_type), POINTER :: keyword
2411 :
2412 1462 : CPASSERT(.NOT. ASSOCIATED(section))
2413 : CALL section_create(section, __LOCATION__, name="SIEPMANN", &
2414 : description="This section specifies the input parameters for the"// &
2415 : " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2416 : " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2417 : " have to be given via the GENPOT section. The terms T3+T4"// &
2418 : " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2419 : " potential is designed for water-metal chemisorption.", &
2420 2924 : citations=[Siepmann1995], n_keywords=1, n_subsections=0, repeats=.TRUE.)
2421 :
2422 1462 : NULLIFY (keyword)
2423 :
2424 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2425 : description="Defines the atomic kind involved in the nonbond potential", &
2426 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2427 1462 : n_var=2)
2428 1462 : CALL section_add_keyword(section, keyword)
2429 1462 : CALL keyword_release(keyword)
2430 :
2431 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2432 : description="Defines the B parameter of Siepmann potential", &
2433 : usage="B {real}", type_of_var=real_t, &
2434 : default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2435 : unit_str="angstrom"), &
2436 1462 : n_var=1, unit_str="angstrom")
2437 1462 : CALL section_add_keyword(section, keyword)
2438 1462 : CALL keyword_release(keyword)
2439 :
2440 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2441 : description="Defines the D parameter of Siepmann potential", &
2442 : usage="D {real}", type_of_var=real_t, &
2443 : default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2444 : unit_str="internal_cp2k"), &
2445 1462 : n_var=1, unit_str="internal_cp2k")
2446 1462 : CALL section_add_keyword(section, keyword)
2447 1462 : CALL keyword_release(keyword)
2448 :
2449 : CALL keyword_create(keyword, __LOCATION__, name="E", &
2450 : description="Defines the E parameter of Siepmann potential", &
2451 : usage="E {real}", type_of_var=real_t, &
2452 : default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2453 : unit_str="internal_cp2k"), &
2454 1462 : n_var=1, unit_str="internal_cp2k")
2455 1462 : CALL section_add_keyword(section, keyword)
2456 1462 : CALL keyword_release(keyword)
2457 :
2458 : CALL keyword_create(keyword, __LOCATION__, name="F", &
2459 : description="Defines the F parameter of Siepmann potential", &
2460 : usage="F {real}", type_of_var=real_t, &
2461 1462 : default_r_val=13.3_dp, n_var=1)
2462 1462 : CALL section_add_keyword(section, keyword)
2463 1462 : CALL keyword_release(keyword)
2464 : !
2465 : CALL keyword_create(keyword, __LOCATION__, name="beta", &
2466 : description="Defines the beta parameter of Siepmann potential", &
2467 : usage="beta {real}", type_of_var=real_t, &
2468 1462 : default_r_val=10.0_dp, n_var=1)
2469 1462 : CALL section_add_keyword(section, keyword)
2470 1462 : CALL keyword_release(keyword)
2471 : !
2472 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2473 : description="Defines the cutoff parameter of Siepmann potential", &
2474 : usage="RCUT {real}", type_of_var=real_t, &
2475 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2476 : unit_str="angstrom"), &
2477 1462 : n_var=1, unit_str="angstrom")
2478 1462 : CALL section_add_keyword(section, keyword)
2479 1462 : CALL keyword_release(keyword)
2480 : !
2481 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_OH_FORMATION", &
2482 : description=" The Siepmann-Sprik potential is actually designed for intact"// &
2483 : " water molecules only. If water is treated at the QM level,"// &
2484 : " water molecules can potentially dissociate, i.e."// &
2485 : " some O-H bonds might be stretched leading temporarily"// &
2486 : " to the formation of OH- ions. This keyword allows the"// &
2487 : " the formation of such ions. The T3 term (dipole term)"// &
2488 : " is then switched off for evaluating the interaction"// &
2489 : " between the OH- ion and the metal.", &
2490 : usage="ALLOW_OH_FORMATION TRUE", &
2491 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2492 1462 : CALL section_add_keyword(section, keyword)
2493 1462 : CALL keyword_release(keyword)
2494 :
2495 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_H3O_FORMATION", &
2496 : description=" The Siepmann-Sprik potential is designed for intact water"// &
2497 : " molecules only. If water is treated at the QM level"// &
2498 : " and an acid is present, hydronium ions might occur."// &
2499 : " This keyword allows the formation of hydronium ions."// &
2500 : " The T3 term (dipole term) is switched off for evaluating"// &
2501 : " the interaction between hydronium and the metal.", &
2502 : usage="ALLOW_H3O_FORMATION TRUE", &
2503 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2504 1462 : CALL section_add_keyword(section, keyword)
2505 1462 : CALL keyword_release(keyword)
2506 :
2507 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_O_FORMATION", &
2508 : description=" The Siepmann-Sprik potential is actually designed for intact"// &
2509 : " water molecules only. If water is treated at the QM level,"// &
2510 : " water molecules can potentially dissociate, i.e."// &
2511 : " some O-H bonds might be stretched leading temporarily"// &
2512 : " to the formation of O^2- ions. This keyword allows the"// &
2513 : " the formation of such ions. The T3 term (dipole term)"// &
2514 : " is then switched off for evaluating the interaction"// &
2515 : " between the O^2- ion and the metal.", &
2516 : usage="ALLOW_O_FORMATION .TRUE.", &
2517 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2518 1462 : CALL section_add_keyword(section, keyword)
2519 1462 : CALL keyword_release(keyword)
2520 :
2521 1462 : END SUBROUTINE create_Siepmann_section
2522 :
2523 : ! **************************************************************************************************
2524 : !> \brief This section specifies the input parameters for GAL19
2525 : !> potential type
2526 : !> (??)
2527 : !> \param section ...
2528 : ! **************************************************************************************************
2529 1462 : SUBROUTINE create_Gal_section(section)
2530 : TYPE(section_type), POINTER :: section
2531 :
2532 : TYPE(keyword_type), POINTER :: keyword
2533 : TYPE(section_type), POINTER :: subsection
2534 :
2535 1462 : CPASSERT(.NOT. ASSOCIATED(section))
2536 : CALL section_create(section, __LOCATION__, name="GAL19", &
2537 : description="Implementation of the GAL19 forcefield, see associated paper", &
2538 2924 : citations=[Clabaut2020], n_keywords=1, n_subsections=1, repeats=.TRUE.)
2539 :
2540 1462 : NULLIFY (keyword, subsection)
2541 :
2542 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2543 : description="Defines the atomic kind involved in the nonbond potential", &
2544 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2545 1462 : n_var=2)
2546 1462 : CALL section_add_keyword(section, keyword)
2547 1462 : CALL keyword_release(keyword)
2548 :
2549 : CALL keyword_create(keyword, __LOCATION__, name="METALS", &
2550 : description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2551 : usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2552 1462 : n_var=2)
2553 1462 : CALL section_add_keyword(section, keyword)
2554 1462 : CALL keyword_release(keyword)
2555 :
2556 : CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
2557 : description="Defines the epsilon_a parameter of GAL19 potential", &
2558 : usage="epsilon {real}", type_of_var=real_t, &
2559 : default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2560 : unit_str="kcalmol"), &
2561 1462 : n_var=1, unit_str="kcalmol")
2562 1462 : CALL section_add_keyword(section, keyword)
2563 1462 : CALL keyword_release(keyword)
2564 :
2565 : CALL keyword_create(keyword, __LOCATION__, name="bxy", &
2566 : description="Defines the b perpendicular parameter of GAL19 potential", &
2567 : usage="bxy {real}", type_of_var=real_t, &
2568 : default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2569 : unit_str="internal_cp2k"), &
2570 1462 : n_var=1, unit_str="angstrom^-2")
2571 1462 : CALL section_add_keyword(section, keyword)
2572 1462 : CALL keyword_release(keyword)
2573 :
2574 : CALL keyword_create(keyword, __LOCATION__, name="bz", &
2575 : description="Defines the b parallel parameter of GAL19 potential", &
2576 : usage="bz {real}", type_of_var=real_t, &
2577 : default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2578 : unit_str="internal_cp2k"), &
2579 1462 : n_var=1, unit_str="angstrom^-2")
2580 1462 : CALL section_add_keyword(section, keyword)
2581 1462 : CALL keyword_release(keyword)
2582 :
2583 : CALL keyword_create(keyword, __LOCATION__, name="r", &
2584 : description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2585 : "This is the only parameter that is shared between the two section of the "// &
2586 : "forcefield in the case of two metals (alloy). "// &
2587 : "If one metal only is present, a second number should be given but won't be read", &
2588 1462 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2589 1462 : CALL section_add_keyword(section, keyword)
2590 1462 : CALL keyword_release(keyword)
2591 :
2592 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
2593 : description="Defines the a1 parameter of GAL19 potential", &
2594 : usage="a1 {real}", type_of_var=real_t, &
2595 1462 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2596 1462 : CALL section_add_keyword(section, keyword)
2597 1462 : CALL keyword_release(keyword)
2598 :
2599 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
2600 : description="Defines the a2 parameter of GAL19 potential", &
2601 : usage="a2 {real}", type_of_var=real_t, &
2602 1462 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2603 1462 : CALL section_add_keyword(section, keyword)
2604 1462 : CALL keyword_release(keyword)
2605 :
2606 : CALL keyword_create(keyword, __LOCATION__, name="a3", &
2607 : description="Defines the a3 parameter of GAL19 potential", &
2608 : usage="a3 {real}", type_of_var=real_t, &
2609 1462 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2610 1462 : CALL section_add_keyword(section, keyword)
2611 1462 : CALL keyword_release(keyword)
2612 :
2613 : CALL keyword_create(keyword, __LOCATION__, name="a4", &
2614 : description="Defines the a4 parameter of GAL19 potential", &
2615 : usage="a4 {real}", type_of_var=real_t, &
2616 1462 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2617 1462 : CALL section_add_keyword(section, keyword)
2618 1462 : CALL keyword_release(keyword)
2619 :
2620 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2621 : description="Defines the A parameter of GAL19 potential", &
2622 : usage="A {real}", type_of_var=real_t, &
2623 1462 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2624 1462 : CALL section_add_keyword(section, keyword)
2625 1462 : CALL keyword_release(keyword)
2626 :
2627 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2628 : description="Defines the B parameter of GAL19 potential", &
2629 : usage="B {real}", type_of_var=real_t, &
2630 1462 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2631 1462 : CALL section_add_keyword(section, keyword)
2632 1462 : CALL keyword_release(keyword)
2633 :
2634 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2635 : description="Defines the C parameter of GAL19 potential", &
2636 : usage="C {real}", type_of_var=real_t, &
2637 1462 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2638 1462 : CALL section_add_keyword(section, keyword)
2639 1462 : CALL keyword_release(keyword)
2640 :
2641 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2642 : description="Defines the cutoff parameter of GAL19 potential", &
2643 : usage="RCUT {real}", type_of_var=real_t, &
2644 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2645 : unit_str="angstrom"), &
2646 1462 : n_var=1, unit_str="angstrom")
2647 1462 : CALL section_add_keyword(section, keyword)
2648 1462 : CALL keyword_release(keyword)
2649 : CALL keyword_create(keyword, __LOCATION__, name="Fit_express", &
2650 : description="Demands the particular output needed to a least square fit", &
2651 : usage="Fit_express TRUE", &
2652 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2653 1462 : CALL section_add_keyword(section, keyword)
2654 1462 : CALL keyword_release(keyword)
2655 1462 : CALL create_GCN_section(subsection)
2656 1462 : CALL section_add_subsection(section, subsection)
2657 1462 : CALL section_release(subsection)
2658 :
2659 1462 : END SUBROUTINE create_Gal_section
2660 :
2661 : ! **************************************************************************************************
2662 : !> \brief This section specifies the input parameters for GAL21
2663 : !> potential type
2664 : !> (??)
2665 : !> \param section ...
2666 : ! **************************************************************************************************
2667 1462 : SUBROUTINE create_Gal21_section(section)
2668 : TYPE(section_type), POINTER :: section
2669 :
2670 : TYPE(keyword_type), POINTER :: keyword
2671 : TYPE(section_type), POINTER :: subsection
2672 :
2673 1462 : CPASSERT(.NOT. ASSOCIATED(section))
2674 : CALL section_create(section, __LOCATION__, name="GAL21", &
2675 : description="Implementation of the GAL21 forcefield, see associated paper", &
2676 2924 : citations=[Clabaut2021], n_keywords=1, n_subsections=1, repeats=.TRUE.)
2677 :
2678 1462 : NULLIFY (keyword, subsection)
2679 :
2680 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2681 : description="Defines the atomic kind involved in the nonbond potential", &
2682 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2683 1462 : n_var=2)
2684 1462 : CALL section_add_keyword(section, keyword)
2685 1462 : CALL keyword_release(keyword)
2686 :
2687 : CALL keyword_create(keyword, __LOCATION__, name="METALS", &
2688 : description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2689 : usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2690 1462 : n_var=2)
2691 1462 : CALL section_add_keyword(section, keyword)
2692 1462 : CALL keyword_release(keyword)
2693 :
2694 : CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
2695 : description="Defines the epsilon parameter of GAL21 potential", &
2696 : usage="epsilon {real} {real} {real}", type_of_var=real_t, &
2697 1462 : n_var=3, unit_str="kcalmol")
2698 1462 : CALL section_add_keyword(section, keyword)
2699 1462 : CALL keyword_release(keyword)
2700 :
2701 : CALL keyword_create(keyword, __LOCATION__, name="bxy", &
2702 : description="Defines the b perpendicular parameter of GAL21 potential", &
2703 : usage="bxy {real} {real}", type_of_var=real_t, &
2704 1462 : n_var=2, unit_str="angstrom^-2")
2705 1462 : CALL section_add_keyword(section, keyword)
2706 1462 : CALL keyword_release(keyword)
2707 :
2708 : CALL keyword_create(keyword, __LOCATION__, name="bz", &
2709 : description="Defines the b parallel parameter of GAL21 potential", &
2710 : usage="bz {real} {real}", type_of_var=real_t, &
2711 1462 : n_var=2, unit_str="angstrom^-2")
2712 1462 : CALL section_add_keyword(section, keyword)
2713 1462 : CALL keyword_release(keyword)
2714 :
2715 : CALL keyword_create(keyword, __LOCATION__, name="r", &
2716 : description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2717 : "This is the only parameter that is shared between the two section of "// &
2718 : "the forcefield in the case of two metals (alloy). "// &
2719 : "If one metal only is present, a second number should be given but won't be read", &
2720 1462 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2721 1462 : CALL section_add_keyword(section, keyword)
2722 1462 : CALL keyword_release(keyword)
2723 :
2724 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
2725 : description="Defines the a1 parameter of GAL21 potential", &
2726 : usage="a1 {real} {real} {real}", type_of_var=real_t, &
2727 1462 : n_var=3, unit_str="kcalmol")
2728 1462 : CALL section_add_keyword(section, keyword)
2729 1462 : CALL keyword_release(keyword)
2730 :
2731 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
2732 : description="Defines the a2 parameter of GAL21 potential", &
2733 : usage="a2 {real} {real} {real}", type_of_var=real_t, &
2734 1462 : n_var=3, unit_str="kcalmol")
2735 1462 : CALL section_add_keyword(section, keyword)
2736 1462 : CALL keyword_release(keyword)
2737 :
2738 : CALL keyword_create(keyword, __LOCATION__, name="a3", &
2739 : description="Defines the a3 parameter of GAL21 potential", &
2740 : usage="a3 {real} {real} {real}", type_of_var=real_t, &
2741 1462 : n_var=3, unit_str="kcalmol")
2742 1462 : CALL section_add_keyword(section, keyword)
2743 1462 : CALL keyword_release(keyword)
2744 :
2745 : CALL keyword_create(keyword, __LOCATION__, name="a4", &
2746 : description="Defines the a4 parameter of GAL21 potential", &
2747 : usage="a4 {real} {real} {real}", type_of_var=real_t, &
2748 1462 : n_var=3, unit_str="kcalmol")
2749 1462 : CALL section_add_keyword(section, keyword)
2750 1462 : CALL keyword_release(keyword)
2751 :
2752 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2753 : description="Defines the A parameter of GAL21 potential", &
2754 : usage="A {real} {real}", type_of_var=real_t, &
2755 1462 : n_var=2, unit_str="kcalmol")
2756 1462 : CALL section_add_keyword(section, keyword)
2757 1462 : CALL keyword_release(keyword)
2758 :
2759 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2760 : description="Defines the B parameter of GAL21 potential", &
2761 : usage="B {real} {real}", type_of_var=real_t, &
2762 1462 : n_var=2, unit_str="angstrom^-1")
2763 1462 : CALL section_add_keyword(section, keyword)
2764 1462 : CALL keyword_release(keyword)
2765 :
2766 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2767 : description="Defines the C parameter of GAL21 potential", &
2768 : usage="C {real}", type_of_var=real_t, &
2769 1462 : n_var=1, unit_str="angstrom^6*kcalmol")
2770 1462 : CALL section_add_keyword(section, keyword)
2771 1462 : CALL keyword_release(keyword)
2772 :
2773 : CALL keyword_create(keyword, __LOCATION__, name="AH", &
2774 : description="Defines the AH parameter of GAL21 potential", &
2775 : usage="AH {real} {real}", type_of_var=real_t, &
2776 1462 : n_var=2, unit_str="kcalmol")
2777 1462 : CALL section_add_keyword(section, keyword)
2778 1462 : CALL keyword_release(keyword)
2779 :
2780 : CALL keyword_create(keyword, __LOCATION__, name="BH", &
2781 : description="Defines the BH parameter of GAL21 potential", &
2782 : usage="BH {real} {real}", type_of_var=real_t, &
2783 1462 : n_var=2, unit_str="angstrom^-1")
2784 1462 : CALL section_add_keyword(section, keyword)
2785 1462 : CALL keyword_release(keyword)
2786 :
2787 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2788 : description="Defines the cutoff parameter of GAL21 potential", &
2789 : usage="RCUT {real}", type_of_var=real_t, &
2790 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2791 : unit_str="angstrom"), &
2792 1462 : n_var=1, unit_str="angstrom")
2793 1462 : CALL section_add_keyword(section, keyword)
2794 1462 : CALL keyword_release(keyword)
2795 :
2796 : CALL keyword_create(keyword, __LOCATION__, name="Fit_express", &
2797 : description="Demands the particular output needed to a least square fit", &
2798 : usage="Fit_express TRUE", &
2799 1462 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2800 1462 : CALL section_add_keyword(section, keyword)
2801 1462 : CALL keyword_release(keyword)
2802 :
2803 1462 : CALL create_GCN_section(subsection)
2804 1462 : CALL section_add_subsection(section, subsection)
2805 1462 : CALL section_release(subsection)
2806 :
2807 1462 : END SUBROUTINE create_Gal21_section
2808 :
2809 : ! **************************************************************************************************
2810 : !> \brief This section specifies the input parameters for TABPOT potential type
2811 : !> \param section the section to create
2812 : !> \author teo, Alex Mironenko, Da Teng
2813 : ! **************************************************************************************************
2814 1462 : SUBROUTINE create_TABPOT_section(section)
2815 :
2816 : TYPE(section_type), POINTER :: section
2817 :
2818 : TYPE(keyword_type), POINTER :: keyword
2819 :
2820 1462 : CPASSERT(.NOT. ASSOCIATED(section))
2821 :
2822 : CALL section_create(section, __LOCATION__, name="TABPOT", &
2823 : description="This section specifies the input parameters for TABPOT potential type.", &
2824 1462 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2825 :
2826 1462 : NULLIFY (keyword)
2827 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2828 : description="Defines the atomic kind involved", &
2829 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2830 1462 : n_var=2)
2831 1462 : CALL section_add_keyword(section, keyword)
2832 1462 : CALL keyword_release(keyword)
2833 :
2834 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
2835 : variants=["PARMFILE"], &
2836 : description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2837 : "File structure: the third line of the potential file contains a title. "// &
2838 : "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2839 : "Follow "// &
2840 : "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2841 2924 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2842 1462 : CALL section_add_keyword(section, keyword)
2843 1462 : CALL keyword_release(keyword)
2844 :
2845 1462 : END SUBROUTINE create_TABPOT_section
2846 :
2847 : ! **************************************************************************************************
2848 : !> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2849 : !> potential type
2850 : !> (??)
2851 : !> \param section ...
2852 : ! **************************************************************************************************
2853 2924 : SUBROUTINE create_GCN_section(section)
2854 : TYPE(section_type), POINTER :: section
2855 :
2856 : TYPE(keyword_type), POINTER :: keyword
2857 :
2858 2924 : CPASSERT(.NOT. ASSOCIATED(section))
2859 : CALL section_create(section, __LOCATION__, name="GCN", &
2860 : description="Allow to specify the generalized coordination number of the atoms. "// &
2861 : "Those numbers msust be generated by another program ", &
2862 2924 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2863 :
2864 2924 : NULLIFY (keyword)
2865 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2866 : description="Value of the GCN for the individual atom. Order MUST reflect"// &
2867 : " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", &
2868 2924 : default_r_val=0.0_dp, type_of_var=real_t)
2869 2924 : CALL section_add_keyword(section, keyword)
2870 2924 : CALL keyword_release(keyword)
2871 :
2872 2924 : END SUBROUTINE create_GCN_section
2873 :
2874 : ! **************************************************************************************************
2875 : !> \brief creates the input section for the qs part
2876 : !> \param print_key ...
2877 : !> \param label ...
2878 : !> \param print_level ...
2879 : !> \author teo
2880 : ! **************************************************************************************************
2881 16366 : SUBROUTINE create_dipoles_section(print_key, label, print_level)
2882 : TYPE(section_type), POINTER :: print_key
2883 : CHARACTER(LEN=*), INTENT(IN) :: label
2884 : INTEGER, INTENT(IN) :: print_level
2885 :
2886 : TYPE(keyword_type), POINTER :: keyword
2887 :
2888 16366 : CPASSERT(.NOT. ASSOCIATED(print_key))
2889 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=TRIM(label), &
2890 : description="Section controlling the calculation of "//TRIM(label)//"."// &
2891 : " Note that the result in the periodic case might be defined modulo a certain period,"// &
2892 : " determined by the lattice vectors. During MD, this can lead to jumps.", &
2893 16366 : print_level=print_level, filename="__STD_OUT__")
2894 :
2895 16366 : NULLIFY (keyword)
2896 : CALL keyword_create(keyword, __LOCATION__, &
2897 : name="PERIODIC", &
2898 : description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// &
2899 : "For the simple dipole operator, only components perpendicular to the periodic "// &
2900 : "lattice vectors are well-defined. All components are well-defined for CELL PERIODIC NONE.", &
2901 : usage="PERIODIC {logical}", &
2902 : repeats=.FALSE., &
2903 : n_var=1, &
2904 16366 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
2905 16366 : CALL section_add_keyword(print_key, keyword)
2906 16366 : CALL keyword_release(keyword)
2907 :
2908 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
2909 : variants=s2a("REF"), &
2910 : description="Define the reference point for the calculation of the electrostatic moment.", &
2911 : usage="REFERENCE COM", &
2912 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
2913 : enum_desc=s2a("Use Center of Mass", &
2914 : "Use Center of Atomic Charges", &
2915 : "Use User Defined Point (Keyword:REF_POINT)", &
2916 : "Use Origin of Coordinate System"), &
2917 : enum_i_vals=[use_mom_ref_com, &
2918 : use_mom_ref_coac, &
2919 : use_mom_ref_user, &
2920 : use_mom_ref_zero], &
2921 16366 : default_i_val=use_mom_ref_zero)
2922 16366 : CALL section_add_keyword(print_key, keyword)
2923 16366 : CALL keyword_release(keyword)
2924 :
2925 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
2926 : variants=s2a("REF_POINT"), &
2927 : description="Fixed reference point for the calculations of the electrostatic moment.", &
2928 : usage="REFERENCE_POINT x y z", &
2929 : repeats=.FALSE., &
2930 : n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], &
2931 : type_of_var=real_t, &
2932 16366 : unit_str='bohr')
2933 16366 : CALL section_add_keyword(print_key, keyword)
2934 16366 : CALL keyword_release(keyword)
2935 16366 : END SUBROUTINE create_dipoles_section
2936 :
2937 : END MODULE input_cp2k_mm
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