Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief creates the mm section of the input
10 : !> \note
11 : !> moved out of input_cp2k
12 : !> \par History
13 : !> 04.2004 created
14 : !> \author fawzi
15 : ! **************************************************************************************************
16 : MODULE input_cp2k_mm
17 : USE bibliography, ONLY: &
18 : Batzner2022, Bochkarev2024, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Drautz2019, &
19 : Foiles1986, Lysogorskiy2021, Mitchell1993, Musaelian2023, QUIP_ref, Siepmann1995, &
20 : 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 input_constants, ONLY: use_mom_ref_coac,&
33 : use_mom_ref_com,&
34 : use_mom_ref_user,&
35 : use_mom_ref_zero
36 : USE input_cp2k_field, ONLY: create_per_efield_section
37 : USE input_cp2k_poisson, ONLY: create_poisson_section
38 : USE input_keyword_types, ONLY: keyword_create,&
39 : keyword_release,&
40 : keyword_type
41 : USE input_section_types, ONLY: section_add_keyword,&
42 : section_add_subsection,&
43 : section_create,&
44 : section_release,&
45 : section_type
46 : USE input_val_types, ONLY: char_t,&
47 : integer_t,&
48 : lchar_t,&
49 : real_t
50 : USE kinds, ONLY: default_string_length,&
51 : dp
52 : USE string_utilities, ONLY: newline,&
53 : s2a
54 : #include "./base/base_uses.f90"
55 :
56 : IMPLICIT NONE
57 : PRIVATE
58 :
59 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
60 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
61 :
62 : PUBLIC :: create_mm_section, create_dipoles_section
63 : PUBLIC :: create_NONBONDED14_section, create_LJ_section, create_Williams_section, &
64 : create_Goodwin_section, &
65 : create_GENPOT_section, create_TABPOT_section, create_neighbor_lists_section
66 : PUBLIC :: create_CHARGE_section
67 : !***
68 : CONTAINS
69 :
70 : ! **************************************************************************************************
71 : !> \brief Create the input section for FIST.. Come on.. Let's get woohooo
72 : !> \param section the section to create
73 : !> \author teo
74 : ! **************************************************************************************************
75 9158 : SUBROUTINE create_mm_section(section)
76 : TYPE(section_type), POINTER :: section
77 :
78 : TYPE(section_type), POINTER :: subsection
79 :
80 9158 : CPASSERT(.NOT. ASSOCIATED(section))
81 : CALL section_create(section, __LOCATION__, name="mm", &
82 : description="This section contains all information to run a MM calculation.", &
83 9158 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
84 :
85 9158 : NULLIFY (subsection)
86 :
87 9158 : CALL create_forcefield_section(subsection)
88 9158 : CALL section_add_subsection(section, subsection)
89 9158 : CALL section_release(subsection)
90 :
91 9158 : CALL create_neighbor_lists_section(subsection)
92 9158 : CALL section_add_subsection(section, subsection)
93 9158 : CALL section_release(subsection)
94 :
95 9158 : CALL create_poisson_section(subsection)
96 9158 : CALL section_add_subsection(section, subsection)
97 9158 : CALL section_release(subsection)
98 :
99 9158 : CALL create_per_efield_section(subsection)
100 9158 : CALL section_add_subsection(section, subsection)
101 9158 : CALL section_release(subsection)
102 :
103 9158 : CALL create_print_mm_section(subsection)
104 9158 : CALL section_add_subsection(section, subsection)
105 9158 : CALL section_release(subsection)
106 :
107 9158 : END SUBROUTINE create_mm_section
108 :
109 : ! **************************************************************************************************
110 : !> \brief Create the print mm section
111 : !> \param section the section to create
112 : !> \author teo
113 : ! **************************************************************************************************
114 9158 : SUBROUTINE create_print_mm_section(section)
115 : TYPE(section_type), POINTER :: section
116 :
117 : TYPE(keyword_type), POINTER :: keyword
118 : TYPE(section_type), POINTER :: print_key
119 :
120 9158 : CPASSERT(.NOT. ASSOCIATED(section))
121 : CALL section_create(section, __LOCATION__, name="print", &
122 : description="Section of possible print options in MM code.", &
123 9158 : n_keywords=0, n_subsections=1, repeats=.FALSE.)
124 :
125 9158 : NULLIFY (print_key, keyword)
126 :
127 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
128 : description="Controls the printing of derivatives.", &
129 9158 : print_level=high_print_level, filename="__STD_OUT__")
130 9158 : CALL section_add_subsection(section, print_key)
131 9158 : CALL section_release(print_key)
132 :
133 : CALL cp_print_key_section_create(print_key, __LOCATION__, "EWALD_INFO", &
134 : description="Controls the printing of Ewald energy components during the "// &
135 : "evaluation of the electrostatics.", &
136 9158 : print_level=high_print_level, filename="__STD_OUT__")
137 9158 : CALL section_add_subsection(section, print_key)
138 9158 : CALL section_release(print_key)
139 :
140 9158 : CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
141 9158 : CALL section_add_subsection(section, print_key)
142 9158 : CALL section_release(print_key)
143 :
144 : CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", &
145 : description="Activates the printing of the neighbor lists.", &
146 9158 : print_level=high_print_level, filename="", unit_str="angstrom")
147 9158 : CALL section_add_subsection(section, print_key)
148 9158 : CALL section_release(print_key)
149 :
150 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ITER_INFO", &
151 : description="Activates the printing of iteration info during the self-consistent "// &
152 : "calculation of a polarizable forcefield.", &
153 9158 : print_level=medium_print_level, filename="__STD_OUT__")
154 9158 : CALL section_add_subsection(section, print_key)
155 9158 : CALL section_release(print_key)
156 :
157 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
158 : description="Activates the printing of the subcells used for the "// &
159 : "generation of neighbor lists.", &
160 9158 : print_level=high_print_level, filename="__STD_OUT__")
161 9158 : CALL section_add_subsection(section, print_key)
162 9158 : CALL section_release(print_key)
163 :
164 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
165 : description="Controls the printing of the banner of the MM program", &
166 9158 : print_level=silent_print_level, filename="__STD_OUT__")
167 9158 : CALL section_add_subsection(section, print_key)
168 9158 : CALL section_release(print_key)
169 :
170 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
171 : description="Controls the printing of information regarding the run.", &
172 9158 : print_level=low_print_level, filename="__STD_OUT__")
173 9158 : CALL section_add_subsection(section, print_key)
174 9158 : CALL section_release(print_key)
175 :
176 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_PARAMETER_FILE", description= &
177 : "Controls the printing of Force Field parameter file", &
178 9158 : print_level=debug_print_level + 1, filename="", common_iter_levels=2)
179 9158 : CALL section_add_subsection(section, print_key)
180 9158 : CALL section_release(print_key)
181 :
182 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_INFO", description= &
183 : "Controls the printing of information in the forcefield settings", &
184 9158 : print_level=high_print_level, filename="__STD_OUT__")
185 :
186 : CALL keyword_create(keyword, __LOCATION__, name="spline_info", &
187 : description="if the printkey is active prints information regarding the splines"// &
188 : " used in the nonbonded interactions", &
189 9158 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
190 9158 : CALL section_add_keyword(print_key, keyword)
191 9158 : CALL keyword_release(keyword)
192 :
193 : CALL keyword_create(keyword, __LOCATION__, name="spline_data", &
194 : description="if the printkey is active prints on separated files the splined function"// &
195 : " together with the reference one. Useful to check the spline behavior.", &
196 9158 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
197 9158 : CALL section_add_keyword(print_key, keyword)
198 9158 : CALL keyword_release(keyword)
199 :
200 9158 : CALL section_add_subsection(section, print_key)
201 9158 : CALL section_release(print_key)
202 :
203 9158 : END SUBROUTINE create_print_mm_section
204 :
205 : ! **************************************************************************************************
206 : !> \brief Create the forcefield section. This section is useful to set up the
207 : !> proper force_field for FIST calculations
208 : !> \param section the section to create
209 : !> \author teo
210 : ! **************************************************************************************************
211 9158 : SUBROUTINE create_forcefield_section(section)
212 : TYPE(section_type), POINTER :: section
213 :
214 : TYPE(keyword_type), POINTER :: keyword
215 : TYPE(section_type), POINTER :: subsection
216 :
217 9158 : CPASSERT(.NOT. ASSOCIATED(section))
218 : CALL section_create(section, __LOCATION__, name="FORCEFIELD", &
219 : description="Section specifying information regarding how to set up properly"// &
220 : " a force_field for the classical calculations.", &
221 9158 : n_keywords=2, n_subsections=2, repeats=.FALSE.)
222 :
223 9158 : NULLIFY (subsection, keyword)
224 :
225 : CALL keyword_create( &
226 : keyword, __LOCATION__, name="PARMTYPE", &
227 : description="Define the kind of torsion potential", &
228 : usage="PARMTYPE {OFF,CHM,G87,G96}", &
229 : enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
230 : enum_desc=s2a("Provides force field parameters through the input file", &
231 : "Provides force field parameters through an external file with CHARMM format", &
232 : "Provides force field parameters through an external file with GROMOS 87 format", &
233 : "Provides force field parameters through an external file with GROMOS 96 format", &
234 : "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
235 : enum_i_vals=(/do_ff_undef, &
236 : do_ff_charmm, &
237 : do_ff_g87, &
238 : do_ff_g96, &
239 : do_ff_amber/), &
240 9158 : default_i_val=do_ff_undef)
241 9158 : CALL section_add_keyword(section, keyword)
242 9158 : CALL keyword_release(keyword)
243 :
244 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
245 : description="Specifies the filename that contains the parameters of the FF.", &
246 9158 : usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
247 9158 : CALL section_add_keyword(section, keyword)
248 9158 : CALL keyword_release(keyword)
249 :
250 : CALL keyword_create(keyword, __LOCATION__, name="VDW_SCALE14", &
251 : description="Scaling factor for the VDW 1-4 ", &
252 9158 : usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
253 9158 : CALL section_add_keyword(section, keyword)
254 9158 : CALL keyword_release(keyword)
255 :
256 : CALL keyword_create(keyword, __LOCATION__, name="EI_SCALE14", &
257 : description="Scaling factor for the electrostatics 1-4 ", &
258 9158 : usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
259 9158 : CALL section_add_keyword(section, keyword)
260 9158 : CALL keyword_release(keyword)
261 :
262 : CALL keyword_create(keyword, __LOCATION__, name="SHIFT_CUTOFF", &
263 : description="Add a constant energy shift to the real-space "// &
264 : "non-bonding interactions (both Van der Waals and "// &
265 : "electrostatic) such that the energy at the cutoff radius is "// &
266 : "zero. This makes the non-bonding interactions continuous at "// &
267 : "the cutoff.", &
268 9158 : usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.TRUE.)
269 9158 : CALL section_add_keyword(section, keyword)
270 9158 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, name="DO_NONBONDED", &
273 : description="Controls the computation of all the real-space "// &
274 : "(short-range) nonbonded interactions. This also "// &
275 : "includes the real-space corrections for excluded "// &
276 : "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
277 : "to F, the neighborlists are not created and all "// &
278 : "interactions that depend on them are not computed.", &
279 9158 : usage="DO_NONBONDED T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
280 9158 : CALL section_add_keyword(section, keyword)
281 9158 : CALL keyword_release(keyword)
282 :
283 : CALL keyword_create(keyword, __LOCATION__, name="DO_ELECTROSTATICS", &
284 : description="Controls the computation of all the real-space "// &
285 : "(short-range) electrostatics interactions. This does not "// &
286 : "affect the QM/MM electrostatic coupling when turned off.", &
287 9158 : usage="DO_ELECTROSTATICS T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
288 9158 : CALL section_add_keyword(section, keyword)
289 9158 : CALL keyword_release(keyword)
290 :
291 : CALL keyword_create(keyword, __LOCATION__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
292 : description="Do not abort when critical force-field parameters "// &
293 : "are missing. CP2K will run as if the terms containing the "// &
294 : "missing parameters are zero.", &
295 : usage="IGNORE_MISSING_CRITICAL_PARAMS .TRUE.", default_l_val=.FALSE., &
296 9158 : lone_keyword_l_val=.TRUE.)
297 9158 : CALL section_add_keyword(section, keyword)
298 9158 : CALL keyword_release(keyword)
299 :
300 : CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_POTENTIAL", &
301 : description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
302 : " sum of different kinds of potential. Useful for piecewise defined potentials.", &
303 9158 : usage="MULTIPLE_POTENTIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
304 9158 : CALL section_add_keyword(section, keyword)
305 9158 : CALL keyword_release(keyword)
306 : !Universal scattering potential at very short distances
307 : CALL keyword_create(keyword, __LOCATION__, name="ZBL_SCATTERING", &
308 : description="A short range repulsive potential is added, to simulate "// &
309 : "collisions and scattering.", &
310 9158 : usage="ZBL_SCATTERING T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
311 9158 : CALL section_add_keyword(section, keyword)
312 9158 : CALL keyword_release(keyword)
313 :
314 : !
315 : ! subsections
316 : !
317 9158 : CALL create_SPLINE_section(subsection)
318 9158 : CALL section_add_subsection(section, subsection)
319 9158 : CALL section_release(subsection)
320 :
321 9158 : CALL create_NONBONDED_section(subsection)
322 9158 : CALL section_add_subsection(section, subsection)
323 9158 : CALL section_release(subsection)
324 :
325 9158 : CALL create_NONBONDED14_section(subsection)
326 9158 : CALL section_add_subsection(section, subsection)
327 9158 : CALL section_release(subsection)
328 :
329 9158 : CALL create_CHARGE_section(subsection)
330 9158 : CALL section_add_subsection(section, subsection)
331 9158 : CALL section_release(subsection)
332 :
333 9158 : CALL create_CHARGES_section(subsection)
334 9158 : CALL section_add_subsection(section, subsection)
335 9158 : CALL section_release(subsection)
336 :
337 9158 : CALL create_SHELL_section(subsection)
338 9158 : CALL section_add_subsection(section, subsection)
339 9158 : CALL section_release(subsection)
340 :
341 9158 : CALL create_BOND_section(subsection, "BOND")
342 9158 : CALL section_add_subsection(section, subsection)
343 9158 : CALL section_release(subsection)
344 :
345 9158 : CALL create_BEND_section(subsection)
346 9158 : CALL section_add_subsection(section, subsection)
347 9158 : CALL section_release(subsection)
348 :
349 9158 : CALL create_TORSION_section(subsection)
350 9158 : CALL section_add_subsection(section, subsection)
351 9158 : CALL section_release(subsection)
352 :
353 9158 : CALL create_IMPROPER_section(subsection)
354 9158 : CALL section_add_subsection(section, subsection)
355 9158 : CALL section_release(subsection)
356 :
357 9158 : CALL create_OPBEND_section(subsection)
358 9158 : CALL section_add_subsection(section, subsection)
359 9158 : CALL section_release(subsection)
360 :
361 9158 : CALL create_DIPOLE_section(subsection)
362 9158 : CALL section_add_subsection(section, subsection)
363 9158 : CALL section_release(subsection)
364 :
365 9158 : CALL create_QUADRUPOLE_section(subsection)
366 9158 : CALL section_add_subsection(section, subsection)
367 9158 : CALL section_release(subsection)
368 :
369 9158 : END SUBROUTINE create_forcefield_section
370 :
371 : ! **************************************************************************************************
372 : !> \brief This section specifies the parameters for the splines
373 : !> \param section the section to create
374 : !> \author teo
375 : ! **************************************************************************************************
376 9158 : SUBROUTINE create_SPLINE_section(section)
377 : TYPE(section_type), POINTER :: section
378 :
379 : TYPE(keyword_type), POINTER :: keyword
380 :
381 9158 : CPASSERT(.NOT. ASSOCIATED(section))
382 : CALL section_create(section, __LOCATION__, name="SPLINE", &
383 : description="specifies parameters to set up the splines used in the"// &
384 : " nonboned interactions (both pair body potential and many body potential)", &
385 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
386 :
387 9158 : NULLIFY (keyword)
388 :
389 : CALL keyword_create(keyword, __LOCATION__, name="R0_NB", &
390 : description="Specify the minimum value of the distance interval "// &
391 : "that brackets the value of emax_spline.", &
392 : usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
393 : unit_str="bohr"), &
394 9158 : unit_str="angstrom")
395 9158 : CALL section_add_keyword(section, keyword)
396 9158 : CALL keyword_release(keyword)
397 :
398 : CALL keyword_create(keyword, __LOCATION__, name="RCUT_NB", &
399 : description="Cutoff radius for nonbonded interactions. This value overrides"// &
400 : " the value specified in the potential definition and is global for all potentials.", &
401 : usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
402 : unit_str="angstrom"), &
403 9158 : unit_str="angstrom")
404 9158 : CALL section_add_keyword(section, keyword)
405 9158 : CALL keyword_release(keyword)
406 :
407 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_SPLINE", &
408 : description="Specify the maximum value of the potential up to which"// &
409 : " splines will be constructed", &
410 : usage="EMAX_SPLINE <REAL>", &
411 9158 : default_r_val=0.5_dp, unit_str="hartree")
412 9158 : CALL section_add_keyword(section, keyword)
413 9158 : CALL keyword_release(keyword)
414 :
415 : CALL keyword_create(keyword, __LOCATION__, name="EMAX_ACCURACY", &
416 : description="Specify the maximum value of energy used to check the accuracy"// &
417 : " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
418 : " generally do not satisfy the requested accuracy", &
419 9158 : usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
420 9158 : CALL section_add_keyword(section, keyword)
421 9158 : CALL keyword_release(keyword)
422 :
423 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SPLINE", &
424 : description="Specify the threshold for the choice of the number of"// &
425 : " points used in the splines (comparing the splined value with the"// &
426 : " analytically evaluated one)", &
427 9158 : usage="EPS_SPLINE <REAL>", default_r_val=1.0E-7_dp, unit_str="hartree")
428 9158 : CALL section_add_keyword(section, keyword)
429 9158 : CALL keyword_release(keyword)
430 :
431 : CALL keyword_create( &
432 : keyword, __LOCATION__, name="NPOINTS", &
433 : description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
434 9158 : usage="NPOINTS 1024", default_i_val=-1)
435 9158 : CALL section_add_keyword(section, keyword)
436 9158 : CALL keyword_release(keyword)
437 :
438 : CALL keyword_create(keyword, __LOCATION__, name="UNIQUE_SPLINE", &
439 : description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
440 : " of different optimal splines for each kind of potential", &
441 9158 : usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
442 9158 : CALL section_add_keyword(section, keyword)
443 9158 : CALL keyword_release(keyword)
444 :
445 9158 : END SUBROUTINE create_SPLINE_section
446 :
447 : ! **************************************************************************************************
448 : !> \brief This section specifies the torsion of the MM atoms
449 : !> \param section the section to create
450 : !> \author teo
451 : ! **************************************************************************************************
452 9158 : SUBROUTINE create_TORSION_section(section)
453 : TYPE(section_type), POINTER :: section
454 :
455 : TYPE(keyword_type), POINTER :: keyword
456 :
457 9158 : CPASSERT(.NOT. ASSOCIATED(section))
458 : CALL section_create(section, __LOCATION__, name="TORSION", &
459 : description="Specifies the torsion potential of the MM system.", &
460 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
461 :
462 9158 : NULLIFY (keyword)
463 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
464 : description="Defines the atomic kinds involved in the tors.", &
465 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
466 9158 : n_var=4)
467 9158 : CALL section_add_keyword(section, keyword)
468 9158 : CALL keyword_release(keyword)
469 :
470 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
471 : description="Define the kind of torsion potential", &
472 : usage="KIND CHARMM", &
473 : enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
474 : enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
475 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
476 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
477 : "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
478 : "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
479 : enum_i_vals=(/do_ff_charmm, &
480 : do_ff_g87, &
481 : do_ff_g96, &
482 : do_ff_amber, &
483 : do_ff_opls/), &
484 9158 : default_i_val=do_ff_charmm)
485 9158 : CALL section_add_keyword(section, keyword)
486 9158 : CALL keyword_release(keyword)
487 :
488 : CALL keyword_create(keyword, __LOCATION__, name="K", &
489 : description="Defines the force constant of the potential", &
490 : usage="K {real}", type_of_var=real_t, &
491 9158 : n_var=1, unit_str="hartree")
492 9158 : CALL section_add_keyword(section, keyword)
493 9158 : CALL keyword_release(keyword)
494 :
495 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
496 : description="Defines the phase of the potential.", &
497 : usage="PHI0 {real}", type_of_var=real_t, &
498 9158 : n_var=1, unit_str="rad", default_r_val=0.0_dp)
499 9158 : CALL section_add_keyword(section, keyword)
500 9158 : CALL keyword_release(keyword)
501 :
502 : CALL keyword_create(keyword, __LOCATION__, name="M", &
503 : description="Defines the multiplicity of the potential.", &
504 : usage="M {integer}", type_of_var=integer_t, &
505 9158 : n_var=1)
506 9158 : CALL section_add_keyword(section, keyword)
507 9158 : CALL keyword_release(keyword)
508 :
509 9158 : END SUBROUTINE create_TORSION_section
510 :
511 : ! **************************************************************************************************
512 : !> \brief This section specifies the improper torsion of the MM atoms
513 : !> \param section the section to create
514 : !> \author louis vanduyfhuys
515 : ! **************************************************************************************************
516 9158 : SUBROUTINE create_IMPROPER_section(section)
517 : TYPE(section_type), POINTER :: section
518 :
519 : TYPE(keyword_type), POINTER :: keyword
520 :
521 9158 : CPASSERT(.NOT. ASSOCIATED(section))
522 : CALL section_create(section, __LOCATION__, name="IMPROPER", &
523 : description="Specifies the improper torsion potential of the MM system.", &
524 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
525 :
526 9158 : NULLIFY (keyword)
527 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
528 : description="Defines the atomic kinds involved in the improper tors.", &
529 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
530 9158 : n_var=4)
531 9158 : CALL section_add_keyword(section, keyword)
532 9158 : CALL keyword_release(keyword)
533 :
534 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
535 : description="Define the kind of improper torsion potential", &
536 : usage="KIND CHARMM", &
537 : enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
538 : enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", &
539 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
540 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
541 : "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
542 : enum_i_vals=(/do_ff_charmm, &
543 : do_ff_g87, &
544 : do_ff_g96, &
545 : do_ff_harmonic/), &
546 9158 : default_i_val=do_ff_charmm)
547 9158 : CALL section_add_keyword(section, keyword)
548 9158 : CALL keyword_release(keyword)
549 :
550 : CALL keyword_create(keyword, __LOCATION__, name="K", &
551 : description="Defines the force constant of the potential", &
552 : usage="K {real}", type_of_var=real_t, &
553 9158 : n_var=1, unit_str="hartree*rad^-2")
554 9158 : CALL section_add_keyword(section, keyword)
555 9158 : CALL keyword_release(keyword)
556 :
557 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
558 : description="Defines the phase of the potential.", &
559 : usage="PHI0 {real}", type_of_var=real_t, &
560 9158 : n_var=1, unit_str="rad")
561 9158 : CALL section_add_keyword(section, keyword)
562 9158 : CALL keyword_release(keyword)
563 :
564 9158 : END SUBROUTINE create_IMPROPER_section
565 :
566 : ! **************************************************************************************************
567 : !> \brief This section specifies the out of plane bend of the MM atoms
568 : !> \param section the section to create
569 : !> \author louis vanduyfhuys
570 : ! **************************************************************************************************
571 9158 : SUBROUTINE create_OPBEND_section(section)
572 : TYPE(section_type), POINTER :: section
573 :
574 : TYPE(keyword_type), POINTER :: keyword
575 :
576 9158 : CPASSERT(.NOT. ASSOCIATED(section))
577 : CALL section_create(section, __LOCATION__, name="OPBEND", &
578 : description="Specifies the out of plane bend potential of the MM system."// &
579 : " (Only defined for atom quadruples which are also defined as an improper"// &
580 : " pattern in the topology.)", &
581 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
582 :
583 9158 : NULLIFY (keyword)
584 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
585 : description="Defines the atomic kinds involved in the opbend.", &
586 : usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
587 9158 : n_var=4)
588 9158 : CALL section_add_keyword(section, keyword)
589 9158 : CALL keyword_release(keyword)
590 :
591 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
592 : description="Define the kind of out of plane bend potential", &
593 : usage="KIND HARMONIC", &
594 : enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
595 : enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
596 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
597 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
598 : "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
599 : enum_i_vals=(/do_ff_harmonic, &
600 : do_ff_mm2, &
601 : do_ff_mm3, &
602 : do_ff_mm4/), &
603 9158 : default_i_val=do_ff_harmonic)
604 9158 : CALL section_add_keyword(section, keyword)
605 9158 : CALL keyword_release(keyword)
606 :
607 : CALL keyword_create(keyword, __LOCATION__, name="K", &
608 : description="Defines the force constant of the potential", &
609 : usage="K {real}", type_of_var=real_t, &
610 9158 : n_var=1, unit_str="hartree*rad^-2")
611 9158 : CALL section_add_keyword(section, keyword)
612 9158 : CALL keyword_release(keyword)
613 :
614 : CALL keyword_create(keyword, __LOCATION__, name="PHI0", &
615 : description="Defines the phase of the potential.", &
616 : usage="PHI0 {real}", type_of_var=real_t, &
617 9158 : n_var=1, unit_str="rad")
618 9158 : CALL section_add_keyword(section, keyword)
619 9158 : CALL keyword_release(keyword)
620 :
621 9158 : END SUBROUTINE create_OPBEND_section
622 :
623 : ! **************************************************************************************************
624 : !> \brief This section specifies the bend of the MM atoms
625 : !> \param section the section to create
626 : !> \author teo
627 : ! **************************************************************************************************
628 9158 : SUBROUTINE create_BEND_section(section)
629 : TYPE(section_type), POINTER :: section
630 :
631 : TYPE(keyword_type), POINTER :: keyword
632 : TYPE(section_type), POINTER :: subsection
633 :
634 9158 : CPASSERT(.NOT. ASSOCIATED(section))
635 : CALL section_create(section, __LOCATION__, name="BEND", &
636 : description="Specifies the bend potential of the MM system.", &
637 9158 : n_keywords=11, n_subsections=1, repeats=.TRUE.)
638 :
639 9158 : NULLIFY (keyword, subsection)
640 :
641 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
642 : description="Defines the atomic kinds involved in the bend.", &
643 : usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
644 9158 : n_var=3)
645 9158 : CALL section_add_keyword(section, keyword)
646 9158 : CALL keyword_release(keyword)
647 :
648 : CALL keyword_create( &
649 : keyword, __LOCATION__, name="KIND", &
650 : description="Define the kind of bend potential", &
651 : usage="KIND HARMONIC", &
652 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
653 : "LEGENDRE"), &
654 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
655 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
656 : "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657 : "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
658 : "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
659 : "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
660 : "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
661 : " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
662 : "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
663 : " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
664 : " KBS32*(R32-R032)*(THETA-THETA0)", &
665 : "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
666 : enum_i_vals=(/do_ff_harmonic, &
667 : do_ff_charmm, &
668 : do_ff_amber, &
669 : do_ff_g87, &
670 : do_ff_g96, &
671 : do_ff_cubic, &
672 : do_ff_mixed_bend_stretch, &
673 : do_ff_mm3, &
674 : do_ff_legendre/), &
675 9158 : default_i_val=do_ff_charmm)
676 9158 : CALL section_add_keyword(section, keyword)
677 9158 : CALL keyword_release(keyword)
678 :
679 : CALL keyword_create(keyword, __LOCATION__, name="K", &
680 : description="Defines the force constant of the potential", &
681 : usage="K {real}", type_of_var=real_t, &
682 9158 : n_var=1, unit_str="hartree*rad^-2")
683 9158 : CALL section_add_keyword(section, keyword)
684 9158 : CALL keyword_release(keyword)
685 :
686 : CALL keyword_create(keyword, __LOCATION__, name="CB", &
687 : description="Defines the the cubic force constant of the bend", &
688 : usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
689 9158 : n_var=1, unit_str="rad^-1")
690 9158 : CALL section_add_keyword(section, keyword)
691 9158 : CALL keyword_release(keyword)
692 :
693 : CALL keyword_create(keyword, __LOCATION__, name="R012", &
694 : description="Mixed bend stretch parameter", &
695 : usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
696 9158 : n_var=1, unit_str="bohr")
697 9158 : CALL section_add_keyword(section, keyword)
698 9158 : CALL keyword_release(keyword)
699 : CALL keyword_create(keyword, __LOCATION__, name="R032", &
700 : description="Mixed bend stretch parameter", &
701 : usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
702 9158 : n_var=1, unit_str="bohr")
703 9158 : CALL section_add_keyword(section, keyword)
704 9158 : CALL keyword_release(keyword)
705 : CALL keyword_create(keyword, __LOCATION__, name="KBS12", &
706 : description="Mixed bend stretch parameter", &
707 : usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
708 9158 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
709 9158 : CALL section_add_keyword(section, keyword)
710 9158 : CALL keyword_release(keyword)
711 : CALL keyword_create(keyword, __LOCATION__, name="KBS32", &
712 : description="Mixed bend stretch parameter", &
713 : usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
714 9158 : n_var=1, unit_str="hartree*bohr^-1*rad^-1")
715 9158 : CALL section_add_keyword(section, keyword)
716 9158 : CALL keyword_release(keyword)
717 : CALL keyword_create(keyword, __LOCATION__, name="KSS", &
718 : description="Mixed bend stretch parameter", &
719 : usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
720 9158 : n_var=1, unit_str="hartree*bohr^-2")
721 9158 : CALL section_add_keyword(section, keyword)
722 9158 : CALL keyword_release(keyword)
723 :
724 : CALL keyword_create(keyword, __LOCATION__, name="THETA0", &
725 : description="Defines the equilibrium angle.", &
726 : usage="THETA0 {real}", type_of_var=real_t, &
727 9158 : n_var=1, unit_str='rad')
728 9158 : CALL section_add_keyword(section, keyword)
729 9158 : CALL keyword_release(keyword)
730 :
731 : CALL keyword_create(keyword, __LOCATION__, name="LEGENDRE", &
732 : description="Specifies the coefficients for the legendre"// &
733 : " expansion of the bending potential."// &
734 : " 'THETA0' and 'K' are not used, but need to be specified."// &
735 : " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
736 : default_r_val=0.0d0, type_of_var=real_t, &
737 9158 : n_var=-1, unit_str="hartree")
738 9158 : CALL section_add_keyword(section, keyword)
739 9158 : CALL keyword_release(keyword)
740 :
741 : ! Create the Urey-Bradley section
742 9158 : CALL create_BOND_section(subsection, "UB")
743 9158 : CALL section_add_subsection(section, subsection)
744 9158 : CALL section_release(subsection)
745 :
746 9158 : END SUBROUTINE create_BEND_section
747 :
748 : ! **************************************************************************************************
749 : !> \brief This section specifies the bond of the MM atoms
750 : !> \param section the section to create
751 : !> \param label ...
752 : !> \author teo
753 : ! **************************************************************************************************
754 18316 : SUBROUTINE create_BOND_section(section, label)
755 : TYPE(section_type), POINTER :: section
756 : CHARACTER(LEN=*), INTENT(IN) :: label
757 :
758 : CHARACTER(LEN=default_string_length) :: tag
759 : TYPE(keyword_type), POINTER :: keyword
760 :
761 18316 : CPASSERT(.NOT. ASSOCIATED(section))
762 18316 : NULLIFY (keyword)
763 :
764 18316 : IF (TRIM(label) == "UB") THEN
765 9158 : tag = " Urey-Bradley "
766 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
767 : description="Specifies the Urey-Bradley potential between the external atoms"// &
768 : " defining the angle", &
769 9158 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
770 :
771 : ELSE
772 9158 : tag = " Bond "
773 : CALL section_create(section, __LOCATION__, name=TRIM(label), &
774 : description="Specifies the bond potential", &
775 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
776 :
777 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
778 : description="Defines the atomic kinds involved in the bond.", &
779 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
780 9158 : n_var=2)
781 9158 : CALL section_add_keyword(section, keyword)
782 9158 : CALL keyword_release(keyword)
783 : END IF
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="KIND", &
786 : description="Define the kind of"//TRIM(tag)//"potential.", &
787 : usage="KIND HARMONIC", &
788 : enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
789 : "MORSE", "CUBIC", "FUES"), &
790 : enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
791 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
792 : "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793 : "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
794 : "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
795 : "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
796 : "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
797 : "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
798 : "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
799 : enum_i_vals=(/do_ff_harmonic, &
800 : do_ff_charmm, &
801 : do_ff_amber, &
802 : do_ff_g87, &
803 : do_ff_g96, &
804 : do_ff_quartic, &
805 : do_ff_morse, &
806 : do_ff_cubic, &
807 : do_ff_fues/), &
808 18316 : default_i_val=do_ff_charmm)
809 18316 : CALL section_add_keyword(section, keyword)
810 18316 : CALL keyword_release(keyword)
811 :
812 : CALL keyword_create(keyword, __LOCATION__, name="K", &
813 : description="Defines the force constant of the potential. "// &
814 : "For MORSE potentials 2 numbers are expected. "// &
815 : "For QUARTIC potentials 3 numbers are expected.", &
816 : usage="K {real}", type_of_var=real_t, &
817 18316 : n_var=-1, unit_str="internal_cp2k")
818 18316 : CALL section_add_keyword(section, keyword)
819 18316 : CALL keyword_release(keyword)
820 :
821 : CALL keyword_create(keyword, __LOCATION__, name="CS", &
822 : description="Defines the cubic stretch term.", &
823 : usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
824 18316 : n_var=1, unit_str="bohr^-1")
825 18316 : CALL section_add_keyword(section, keyword)
826 18316 : CALL keyword_release(keyword)
827 :
828 : CALL keyword_create(keyword, __LOCATION__, name="R0", &
829 : description="Defines the equilibrium distance.", &
830 : usage="R0 {real}", type_of_var=real_t, &
831 18316 : n_var=1, unit_str="bohr")
832 18316 : CALL section_add_keyword(section, keyword)
833 18316 : CALL keyword_release(keyword)
834 :
835 18316 : END SUBROUTINE create_BOND_section
836 :
837 : ! **************************************************************************************************
838 : !> \brief This section specifies the charge of the MM atoms
839 : !> \param section the section to create
840 : !> \author teo
841 : ! **************************************************************************************************
842 9158 : SUBROUTINE create_charges_section(section)
843 : TYPE(section_type), POINTER :: section
844 :
845 : TYPE(keyword_type), POINTER :: keyword
846 :
847 9158 : CPASSERT(.NOT. ASSOCIATED(section))
848 : CALL section_create(section, __LOCATION__, name="charges", &
849 : description="Allow to specify an array of classical charges, thus avoiding the"// &
850 : " packing and permitting the usage of different charges for same atomic types.", &
851 9158 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
852 :
853 9158 : NULLIFY (keyword)
854 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
855 : description="Value of the charge for the individual atom. Order MUST reflect"// &
856 : " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", &
857 9158 : type_of_var=real_t)
858 9158 : CALL section_add_keyword(section, keyword)
859 9158 : CALL keyword_release(keyword)
860 :
861 9158 : END SUBROUTINE create_charges_section
862 :
863 : ! **************************************************************************************************
864 : !> \brief This section specifies the charge of the MM atoms
865 : !> \param section the section to create
866 : !> \author teo
867 : ! **************************************************************************************************
868 27474 : SUBROUTINE create_charge_section(section)
869 : TYPE(section_type), POINTER :: section
870 :
871 : TYPE(keyword_type), POINTER :: keyword
872 :
873 27474 : CPASSERT(.NOT. ASSOCIATED(section))
874 : CALL section_create(section, __LOCATION__, name="charge", &
875 : description="This section specifies the charge of the MM atoms", &
876 27474 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
877 :
878 27474 : NULLIFY (keyword)
879 :
880 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
881 : description="Defines the atomic kind of the charge.", &
882 : usage="ATOM {KIND1}", type_of_var=char_t, &
883 27474 : n_var=1)
884 27474 : CALL section_add_keyword(section, keyword)
885 27474 : CALL keyword_release(keyword)
886 :
887 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
888 : description="Defines the charge of the MM atom in electron charge unit.", &
889 : usage="CHARGE {real}", type_of_var=real_t, &
890 27474 : n_var=1)
891 27474 : CALL section_add_keyword(section, keyword)
892 27474 : CALL keyword_release(keyword)
893 :
894 27474 : END SUBROUTINE create_charge_section
895 :
896 : ! **************************************************************************************************
897 : !> \brief This section specifies the isotropic polarizability of the MM atoms
898 : !> \param section the section to create
899 : !> \author Marcel Baer
900 : ! **************************************************************************************************
901 9158 : SUBROUTINE create_quadrupole_section(section)
902 : TYPE(section_type), POINTER :: section
903 :
904 : TYPE(keyword_type), POINTER :: keyword
905 :
906 9158 : CPASSERT(.NOT. ASSOCIATED(section))
907 : CALL section_create( &
908 : section, __LOCATION__, name="QUADRUPOLE", &
909 : description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
910 : "Needs KEYWORD POL_SCF in POISSON secton", &
911 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
912 :
913 9158 : NULLIFY (keyword)
914 :
915 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
916 : description="Defines the atomic kind of the SCF quadrupole.", &
917 : usage="ATOM {KIND1}", type_of_var=char_t, &
918 9158 : n_var=1)
919 9158 : CALL section_add_keyword(section, keyword)
920 9158 : CALL keyword_release(keyword)
921 :
922 : CALL keyword_create(keyword, __LOCATION__, name="CPOL", &
923 : description="Defines the isotropic polarizability of the MM atom.", &
924 : usage="CPOL {real}", type_of_var=real_t, &
925 9158 : n_var=1, unit_str='internal_cp2k')
926 9158 : CALL section_add_keyword(section, keyword)
927 9158 : CALL keyword_release(keyword)
928 :
929 9158 : END SUBROUTINE create_quadrupole_section
930 :
931 : ! **************************************************************************************************
932 : !> \brief This section specifies the isotropic polarizability of the MM atoms
933 : !> \param section the section to create
934 : !> \author Marcel Baer
935 : ! **************************************************************************************************
936 9158 : SUBROUTINE create_dipole_section(section)
937 : TYPE(section_type), POINTER :: section
938 :
939 : TYPE(keyword_type), POINTER :: keyword
940 : TYPE(section_type), POINTER :: subsection
941 :
942 9158 : CPASSERT(.NOT. ASSOCIATED(section))
943 : CALL section_create(section, __LOCATION__, name="DIPOLE", &
944 : description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
945 : "Needs KEYWORD POL_SCF in POISSON secton", &
946 9158 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
947 :
948 9158 : NULLIFY (subsection, keyword)
949 :
950 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
951 : description="Defines the atomic kind of the SCF dipole.", &
952 : usage="ATOM {KIND1}", type_of_var=char_t, &
953 9158 : n_var=1)
954 9158 : CALL section_add_keyword(section, keyword)
955 9158 : CALL keyword_release(keyword)
956 :
957 : CALL keyword_create(keyword, __LOCATION__, name="APOL", &
958 : description="Defines the isotropic polarizability of the MM atom.", &
959 : usage="APOL {real}", type_of_var=real_t, &
960 9158 : n_var=1, unit_str='angstrom^3')
961 9158 : CALL section_add_keyword(section, keyword)
962 9158 : CALL keyword_release(keyword)
963 :
964 9158 : CALL create_DAMPING_section(subsection)
965 9158 : CALL section_add_subsection(section, subsection)
966 9158 : CALL section_release(subsection)
967 9158 : END SUBROUTINE create_dipole_section
968 :
969 : ! **************************************************************************************************
970 : !> \brief This section specifies the idamping parameters for polarizable atoms
971 : !> \param section the section to create
972 : !> \author Rodolphe Vuilleumier
973 : ! **************************************************************************************************
974 9158 : SUBROUTINE create_damping_section(section)
975 : TYPE(section_type), POINTER :: section
976 :
977 : TYPE(keyword_type), POINTER :: keyword
978 :
979 9158 : CPASSERT(.NOT. ASSOCIATED(section))
980 : CALL section_create(section, __LOCATION__, name="DAMPING", &
981 : description="This section specifies optional electric field damping for the polarizable atoms. ", &
982 9158 : n_keywords=4, n_subsections=0, repeats=.TRUE.)
983 :
984 9158 : NULLIFY (keyword)
985 :
986 : CALL keyword_create(keyword, __LOCATION__, name="ATOM", &
987 : description="Defines the atomic kind for this damping function.", &
988 : usage="ATOM {KIND1}", type_of_var=char_t, &
989 9158 : n_var=1)
990 9158 : CALL section_add_keyword(section, keyword)
991 9158 : CALL keyword_release(keyword)
992 :
993 : CALL keyword_create(keyword, __LOCATION__, name="TYPE", &
994 : description="Defines the damping type.", &
995 : usage="TYPE {string}", type_of_var=char_t, &
996 9158 : n_var=1, default_c_val="TANG-TOENNIES")
997 9158 : CALL section_add_keyword(section, keyword)
998 9158 : CALL keyword_release(keyword)
999 :
1000 : CALL keyword_create(keyword, __LOCATION__, name="ORDER", &
1001 : description="Defines the order for this damping.", &
1002 : usage="ORDER {integer}", type_of_var=integer_t, &
1003 9158 : n_var=1, default_i_val=3)
1004 9158 : CALL section_add_keyword(section, keyword)
1005 9158 : CALL keyword_release(keyword)
1006 :
1007 : CALL keyword_create(keyword, __LOCATION__, name="BIJ", &
1008 : description="Defines the BIJ parameter for this damping.", &
1009 : usage="BIJ {real}", type_of_var=real_t, &
1010 9158 : n_var=1, unit_str='angstrom^-1')
1011 9158 : CALL section_add_keyword(section, keyword)
1012 9158 : CALL keyword_release(keyword)
1013 :
1014 : CALL keyword_create(keyword, __LOCATION__, name="CIJ", &
1015 : description="Defines the CIJ parameter for this damping.", &
1016 : usage="CIJ {real}", type_of_var=real_t, &
1017 9158 : n_var=1, unit_str='')
1018 9158 : CALL section_add_keyword(section, keyword)
1019 9158 : CALL keyword_release(keyword)
1020 :
1021 9158 : END SUBROUTINE create_damping_section
1022 :
1023 : ! **************************************************************************************************
1024 : !> \brief This section specifies the charge of the MM atoms
1025 : !> \param section the section to create
1026 : !> \author teo
1027 : ! **************************************************************************************************
1028 9158 : SUBROUTINE create_shell_section(section)
1029 : TYPE(section_type), POINTER :: section
1030 :
1031 : TYPE(keyword_type), POINTER :: keyword
1032 :
1033 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1034 : CALL section_create(section, __LOCATION__, name="SHELL", &
1035 : description="This section specifies the parameters for shell-model potentials", &
1036 : n_keywords=6, n_subsections=0, repeats=.TRUE., &
1037 36632 : citations=(/Dick1958, Mitchell1993, Devynck2012/))
1038 :
1039 9158 : NULLIFY (keyword)
1040 :
1041 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
1042 : description="The kind for which the shell potential parameters are given ", &
1043 9158 : usage="H", default_c_val="DEFAULT")
1044 9158 : CALL section_add_keyword(section, keyword)
1045 9158 : CALL keyword_release(keyword)
1046 :
1047 : CALL keyword_create(keyword, __LOCATION__, name="CORE_CHARGE", &
1048 : variants=(/"CORE"/), &
1049 : description="Partial charge assigned to the core (electron charge units)", &
1050 : usage="CORE_CHARGE {real}", &
1051 18316 : default_r_val=0.0_dp)
1052 9158 : CALL section_add_keyword(section, keyword)
1053 9158 : CALL keyword_release(keyword)
1054 :
1055 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CHARGE", &
1056 : variants=(/"SHELL"/), &
1057 : description="Partial charge assigned to the shell (electron charge units)", &
1058 : usage="SHELL_CHARGE {real}", &
1059 18316 : default_r_val=0.0_dp)
1060 9158 : CALL section_add_keyword(section, keyword)
1061 9158 : CALL keyword_release(keyword)
1062 :
1063 : CALL keyword_create(keyword, __LOCATION__, name="MASS_FRACTION", &
1064 : variants=(/"MASS"/), &
1065 : description="Fraction of the mass of the atom to be assigned to the shell", &
1066 : usage="MASS_FRACTION {real}", &
1067 18316 : default_r_val=0.1_dp)
1068 9158 : CALL section_add_keyword(section, keyword)
1069 9158 : CALL keyword_release(keyword)
1070 :
1071 : CALL keyword_create(keyword, __LOCATION__, name="K2_SPRING", &
1072 : variants=s2a("K2", "SPRING"), &
1073 : description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1074 : "binding a core-shell pair when a core-shell potential is employed.", &
1075 : repeats=.FALSE., &
1076 : usage="K2_SPRING {real}", &
1077 : default_r_val=-1.0_dp, &
1078 9158 : unit_str="hartree*bohr^-2")
1079 9158 : CALL section_add_keyword(section, keyword)
1080 9158 : CALL keyword_release(keyword)
1081 :
1082 : CALL keyword_create(keyword, __LOCATION__, name="K4_SPRING", &
1083 : variants=s2a("K4"), &
1084 : description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1085 : "binding a core-shell pair when a core-shell potential is employed. "// &
1086 : "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1087 : repeats=.FALSE., &
1088 : usage="K4_SPRING {real}", &
1089 : default_r_val=0.0_dp, &
1090 9158 : unit_str="hartree*bohr^-4")
1091 9158 : CALL section_add_keyword(section, keyword)
1092 9158 : CALL keyword_release(keyword)
1093 :
1094 : CALL keyword_create(keyword, __LOCATION__, name="MAX_DISTANCE", &
1095 : description="Assign a maximum elongation of the spring, "// &
1096 : "if negative no limit is imposed", &
1097 : usage="MAX_DISTANCE 0.0", &
1098 : default_r_val=-1.0_dp, &
1099 9158 : unit_str="angstrom")
1100 9158 : CALL section_add_keyword(section, keyword)
1101 9158 : CALL keyword_release(keyword)
1102 :
1103 : CALL keyword_create(keyword, __LOCATION__, name="SHELL_CUTOFF", &
1104 : description="Define a screening function to exclude some neighbors "// &
1105 : "of the shell when electrostatic interaction are considered, "// &
1106 : "if negative no screening is operated", &
1107 : usage="SHELL_CUTOFF -1.0", &
1108 : default_r_val=-1.0_dp, &
1109 9158 : unit_str="angstrom")
1110 9158 : CALL section_add_keyword(section, keyword)
1111 9158 : CALL keyword_release(keyword)
1112 :
1113 9158 : END SUBROUTINE create_shell_section
1114 :
1115 : ! **************************************************************************************************
1116 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1117 : !> Interactions
1118 : !> \param section the section to create
1119 : !> \author teo
1120 : ! **************************************************************************************************
1121 18316 : SUBROUTINE create_NONBONDED14_section(section)
1122 : TYPE(section_type), POINTER :: section
1123 :
1124 : TYPE(section_type), POINTER :: subsection
1125 :
1126 18316 : CPASSERT(.NOT. ASSOCIATED(section))
1127 : CALL section_create(section, __LOCATION__, name="nonbonded14", &
1128 : description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1129 18316 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1130 :
1131 18316 : NULLIFY (subsection)
1132 18316 : CALL create_LJ_section(subsection)
1133 18316 : CALL section_add_subsection(section, subsection)
1134 18316 : CALL section_release(subsection)
1135 :
1136 18316 : CALL create_Williams_section(subsection)
1137 18316 : CALL section_add_subsection(section, subsection)
1138 18316 : CALL section_release(subsection)
1139 :
1140 18316 : CALL create_Goodwin_section(subsection)
1141 18316 : CALL section_add_subsection(section, subsection)
1142 18316 : CALL section_release(subsection)
1143 :
1144 18316 : CALL create_GENPOT_section(subsection)
1145 18316 : CALL section_add_subsection(section, subsection)
1146 18316 : CALL section_release(subsection)
1147 :
1148 18316 : END SUBROUTINE create_NONBONDED14_section
1149 :
1150 : ! **************************************************************************************************
1151 : !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1152 : !> Interactions
1153 : !> \param section the section to create
1154 : !> \author teo
1155 : ! **************************************************************************************************
1156 9158 : SUBROUTINE create_NONBONDED_section(section)
1157 : TYPE(section_type), POINTER :: section
1158 :
1159 : TYPE(section_type), POINTER :: subsection
1160 :
1161 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1162 : CALL section_create(section, __LOCATION__, name="nonbonded", &
1163 : description="This section specifies the input parameters for NON-BONDED interactions.", &
1164 9158 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1165 :
1166 9158 : NULLIFY (subsection)
1167 9158 : CALL create_LJ_section(subsection)
1168 9158 : CALL section_add_subsection(section, subsection)
1169 9158 : CALL section_release(subsection)
1170 :
1171 9158 : CALL create_Williams_section(subsection)
1172 9158 : CALL section_add_subsection(section, subsection)
1173 9158 : CALL section_release(subsection)
1174 :
1175 9158 : CALL create_EAM_section(subsection)
1176 9158 : CALL section_add_subsection(section, subsection)
1177 9158 : CALL section_release(subsection)
1178 :
1179 9158 : CALL create_QUIP_section(subsection)
1180 9158 : CALL section_add_subsection(section, subsection)
1181 9158 : CALL section_release(subsection)
1182 :
1183 9158 : CALL create_NEQUIP_section(subsection)
1184 9158 : CALL section_add_subsection(section, subsection)
1185 9158 : CALL section_release(subsection)
1186 :
1187 9158 : CALL create_ALLEGRO_section(subsection)
1188 9158 : CALL section_add_subsection(section, subsection)
1189 9158 : CALL section_release(subsection)
1190 :
1191 9158 : CALL create_ACE_section(subsection)
1192 9158 : CALL section_add_subsection(section, subsection)
1193 9158 : CALL section_release(subsection)
1194 :
1195 9158 : CALL create_DEEPMD_section(subsection)
1196 9158 : CALL section_add_subsection(section, subsection)
1197 9158 : CALL section_release(subsection)
1198 :
1199 9158 : CALL create_Goodwin_section(subsection)
1200 9158 : CALL section_add_subsection(section, subsection)
1201 9158 : CALL section_release(subsection)
1202 :
1203 9158 : CALL create_IPBV_section(subsection)
1204 9158 : CALL section_add_subsection(section, subsection)
1205 9158 : CALL section_release(subsection)
1206 :
1207 9158 : CALL create_BMHFT_section(subsection)
1208 9158 : CALL section_add_subsection(section, subsection)
1209 9158 : CALL section_release(subsection)
1210 :
1211 9158 : CALL create_BMHFTD_section(subsection)
1212 9158 : CALL section_add_subsection(section, subsection)
1213 9158 : CALL section_release(subsection)
1214 :
1215 9158 : CALL create_Buck4r_section(subsection)
1216 9158 : CALL section_add_subsection(section, subsection)
1217 9158 : CALL section_release(subsection)
1218 :
1219 9158 : CALL create_Buckmorse_section(subsection)
1220 9158 : CALL section_add_subsection(section, subsection)
1221 9158 : CALL section_release(subsection)
1222 :
1223 9158 : CALL create_GENPOT_section(subsection)
1224 9158 : CALL section_add_subsection(section, subsection)
1225 9158 : CALL section_release(subsection)
1226 :
1227 9158 : CALL create_Tersoff_section(subsection)
1228 9158 : CALL section_add_subsection(section, subsection)
1229 9158 : CALL section_release(subsection)
1230 :
1231 9158 : CALL create_Siepmann_section(subsection)
1232 9158 : CALL section_add_subsection(section, subsection)
1233 9158 : CALL section_release(subsection)
1234 :
1235 9158 : CALL create_Gal_section(subsection)
1236 9158 : CALL section_add_subsection(section, subsection)
1237 9158 : CALL section_release(subsection)
1238 :
1239 9158 : CALL create_Gal21_section(subsection)
1240 9158 : CALL section_add_subsection(section, subsection)
1241 9158 : CALL section_release(subsection)
1242 :
1243 9158 : CALL create_TABPOT_section(subsection)
1244 9158 : CALL section_add_subsection(section, subsection)
1245 9158 : CALL section_release(subsection)
1246 :
1247 9158 : END SUBROUTINE create_NONBONDED_section
1248 :
1249 : ! **************************************************************************************************
1250 : !> \brief This section specifies the input parameters for generation of
1251 : !> neighbor lists
1252 : !> \param section the section to create
1253 : !> \author teo [07.2007] - Zurich University
1254 : ! **************************************************************************************************
1255 27490 : SUBROUTINE create_neighbor_lists_section(section)
1256 : TYPE(section_type), POINTER :: section
1257 :
1258 : TYPE(keyword_type), POINTER :: keyword
1259 :
1260 27490 : NULLIFY (keyword)
1261 27490 : CPASSERT(.NOT. ASSOCIATED(section))
1262 : CALL section_create(section, __LOCATION__, name="neighbor_lists", &
1263 : description="This section specifies the input parameters for the construction of"// &
1264 : " neighbor lists.", &
1265 27490 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1266 :
1267 : CALL keyword_create(keyword, __LOCATION__, name="VERLET_SKIN", &
1268 : description="Defines the Verlet Skin for the generation of the neighbor lists", &
1269 : usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1270 : unit_str="angstrom"), &
1271 27490 : unit_str="angstrom")
1272 27490 : CALL section_add_keyword(section, keyword)
1273 27490 : CALL keyword_release(keyword)
1274 :
1275 : CALL keyword_create(keyword, __LOCATION__, name="neighbor_lists_from_scratch", &
1276 : description="This keyword enables the building of the neighbouring list from scratch.", &
1277 : usage="neighbor_lists_from_scratch logical", &
1278 27490 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
1279 27490 : CALL section_add_keyword(section, keyword)
1280 27490 : CALL keyword_release(keyword)
1281 :
1282 : CALL keyword_create(keyword, __LOCATION__, name="GEO_CHECK", &
1283 : description="This keyword enables the check that two atoms are never below the minimum"// &
1284 : " value used to construct the splines during the construction of the neighbouring list."// &
1285 : " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1286 : " value of the radius used to generate the splines.", &
1287 : usage="GEO_CHECK", &
1288 27490 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
1289 27490 : CALL section_add_keyword(section, keyword)
1290 27490 : CALL keyword_release(keyword)
1291 :
1292 27490 : END SUBROUTINE create_neighbor_lists_section
1293 :
1294 : ! **************************************************************************************************
1295 : !> \brief This section specifies the input parameters for a generic potential form
1296 : !> \param section the section to create
1297 : !> \author teo
1298 : ! **************************************************************************************************
1299 45806 : SUBROUTINE create_GENPOT_section(section)
1300 : TYPE(section_type), POINTER :: section
1301 :
1302 : TYPE(keyword_type), POINTER :: keyword
1303 :
1304 45806 : CPASSERT(.NOT. ASSOCIATED(section))
1305 : CALL section_create(section, __LOCATION__, name="GENPOT", &
1306 : description="This section specifies the input parameters for a generic potential type. "// &
1307 : "A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// &
1308 : "or alternatively ^, whereas symbols for brackets must be (). "// &
1309 : "The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// &
1310 : "abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// &
1311 : "Parsing for intrinsic functions is not case sensitive.", &
1312 45806 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1313 :
1314 45806 : NULLIFY (keyword)
1315 :
1316 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1317 : description="Defines the atomic kind involved in the generic potential", &
1318 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1319 45806 : n_var=2)
1320 45806 : CALL section_add_keyword(section, keyword)
1321 45806 : CALL keyword_release(keyword)
1322 :
1323 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTION", &
1324 : description="Specifies the functional form in mathematical notation.", &
1325 : usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, &
1326 45806 : n_var=1)
1327 45806 : CALL section_add_keyword(section, keyword)
1328 45806 : CALL keyword_release(keyword)
1329 :
1330 : CALL keyword_create(keyword, __LOCATION__, name="VARIABLES", &
1331 : description="Defines the variable of the functional form.", &
1332 : usage="VARIABLES x", type_of_var=char_t, &
1333 45806 : n_var=-1)
1334 45806 : CALL section_add_keyword(section, keyword)
1335 45806 : CALL keyword_release(keyword)
1336 :
1337 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
1338 : description="Defines the parameters of the functional form", &
1339 : usage="PARAMETERS a b D", type_of_var=char_t, &
1340 45806 : n_var=-1, repeats=.TRUE.)
1341 45806 : CALL section_add_keyword(section, keyword)
1342 45806 : CALL keyword_release(keyword)
1343 :
1344 : CALL keyword_create(keyword, __LOCATION__, name="VALUES", &
1345 : description="Defines the values of parameter of the functional form", &
1346 : usage="VALUES ", type_of_var=real_t, &
1347 45806 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
1348 45806 : CALL section_add_keyword(section, keyword)
1349 45806 : CALL keyword_release(keyword)
1350 :
1351 : CALL keyword_create(keyword, __LOCATION__, name="UNITS", &
1352 : description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1353 : "It is assumed that the corresponding parameter value is specified in this unit.", &
1354 : usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1355 45806 : n_var=-1, repeats=.TRUE.)
1356 45806 : CALL section_add_keyword(section, keyword)
1357 45806 : CALL keyword_release(keyword)
1358 :
1359 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1360 : description="Defines the cutoff parameter of the generic potential", &
1361 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1362 : unit_str="angstrom"), &
1363 45806 : unit_str="angstrom")
1364 45806 : CALL section_add_keyword(section, keyword)
1365 45806 : CALL keyword_release(keyword)
1366 :
1367 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1368 : description="Defines the lower bound of the potential. If not set the range is the"// &
1369 : " full range generate by the spline", usage="RMIN {real}", &
1370 45806 : type_of_var=real_t, unit_str="angstrom")
1371 45806 : CALL section_add_keyword(section, keyword)
1372 45806 : CALL keyword_release(keyword)
1373 :
1374 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1375 : description="Defines the upper bound of the potential. If not set the range is the"// &
1376 : " full range generate by the spline", usage="RMAX {real}", &
1377 45806 : type_of_var=real_t, unit_str="angstrom")
1378 45806 : CALL section_add_keyword(section, keyword)
1379 45806 : CALL keyword_release(keyword)
1380 :
1381 45806 : END SUBROUTINE create_GENPOT_section
1382 :
1383 : ! **************************************************************************************************
1384 : !> \brief This section specifies the input parameters for EAM potential type
1385 : !> \param section the section to create
1386 : !> \author teo
1387 : ! **************************************************************************************************
1388 9158 : SUBROUTINE create_EAM_section(section)
1389 : TYPE(section_type), POINTER :: section
1390 :
1391 : TYPE(keyword_type), POINTER :: keyword
1392 :
1393 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1394 : CALL section_create(section, __LOCATION__, name="EAM", &
1395 : description="This section specifies the input parameters for EAM potential type.", &
1396 18316 : citations=(/Foiles1986/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
1397 :
1398 9158 : NULLIFY (keyword)
1399 :
1400 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1401 : description="Defines the atomic kind involved in the nonbond potential", &
1402 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1403 9158 : n_var=2)
1404 9158 : CALL section_add_keyword(section, keyword)
1405 9158 : CALL keyword_release(keyword)
1406 :
1407 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1408 : variants=(/"PARMFILE"/), &
1409 : description="Specifies the filename that contains the tabulated EAM potential. "// &
1410 : "File structure: the first line of the potential file contains a title. "// &
1411 : "The second line contains: atomic number, mass and lattice constant. "// &
1412 : "These information are parsed but not used in CP2K. The third line contains: "// &
1413 : "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1414 : "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1415 : "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1416 : "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1417 : "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1418 : "and its derivative [ev*au_c^-1].", &
1419 18316 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1420 9158 : CALL section_add_keyword(section, keyword)
1421 9158 : CALL keyword_release(keyword)
1422 :
1423 9158 : END SUBROUTINE create_EAM_section
1424 :
1425 : ! **************************************************************************************************
1426 : !> \brief This section specifies the input parameters for QUIP potential type
1427 : !> \param section the section to create
1428 : !> \author teo
1429 : ! **************************************************************************************************
1430 9158 : SUBROUTINE create_QUIP_section(section)
1431 : TYPE(section_type), POINTER :: section
1432 :
1433 : TYPE(keyword_type), POINTER :: keyword
1434 :
1435 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1436 : CALL section_create(section, __LOCATION__, name="QUIP", &
1437 : description="This section specifies the input parameters for QUIP potential type. "// &
1438 : "Mainly intended for things like GAP corrections to DFT "// &
1439 : "to achieve correlated-wavefunction-like accuracy. "// &
1440 : "Requires linking with quip library from <http://www.libatoms.org>.", &
1441 : citations=(/QUIP_ref/), n_keywords=1, n_subsections=0, repeats=.TRUE., &
1442 18316 : deprecation_notice="Support for the QUIP library is slated for removal.")
1443 :
1444 9158 : NULLIFY (keyword)
1445 :
1446 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1447 : description="Defines the atomic kinds involved in the QUIP potential. "// &
1448 : "For more than 2 elements, &QUIP section must be repeated until each element "// &
1449 : "has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T "// &
1450 : "in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.", &
1451 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1452 9158 : n_var=2)
1453 9158 : CALL section_add_keyword(section, keyword)
1454 9158 : CALL keyword_release(keyword)
1455 :
1456 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1457 : variants=(/"PARMFILE"/), &
1458 : description="Specifies the filename that contains the QUIP potential.", &
1459 18316 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="quip_params.xml")
1460 9158 : CALL section_add_keyword(section, keyword)
1461 9158 : CALL keyword_release(keyword)
1462 :
1463 : CALL keyword_create(keyword, __LOCATION__, name="INIT_ARGS", &
1464 : description="Specifies the potential initialization arguments for the QUIP potential. "// &
1465 : "If blank (default) first potential defined in QUIP parameter file will be used.", &
1466 : usage="INIT_ARGS", default_c_vals=(/""/), &
1467 18316 : n_var=-1, type_of_var=char_t)
1468 9158 : CALL section_add_keyword(section, keyword)
1469 9158 : CALL keyword_release(keyword)
1470 :
1471 : CALL keyword_create(keyword, __LOCATION__, name="CALC_ARGS", &
1472 : description="Specifies the potential calculation arguments for the QUIP potential.", &
1473 : usage="CALC_ARGS", default_c_vals=(/""/), &
1474 18316 : n_var=-1, type_of_var=char_t)
1475 9158 : CALL section_add_keyword(section, keyword)
1476 9158 : CALL keyword_release(keyword)
1477 :
1478 9158 : END SUBROUTINE create_QUIP_section
1479 :
1480 : ! **************************************************************************************************
1481 : !> \brief This section specifies the input parameters for NEQUIP potential type
1482 : !> \param section the section to create
1483 : !> \author teo
1484 : ! **************************************************************************************************
1485 9158 : SUBROUTINE create_NEQUIP_section(section)
1486 : TYPE(section_type), POINTER :: section
1487 :
1488 : TYPE(keyword_type), POINTER :: keyword
1489 :
1490 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1491 : CALL section_create(section, __LOCATION__, name="NEQUIP", &
1492 : description="This section specifies the input parameters for NEQUIP potential type "// &
1493 : "based on equivariant neural networks with message passing. Starting from the NequIP 0.6.0, "// &
1494 : "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1495 : "regardless of whether the model has been trained on the stress. "// &
1496 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1497 18316 : citations=(/Batzner2022/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
1498 :
1499 9158 : NULLIFY (keyword)
1500 :
1501 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1502 : description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1503 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1504 : "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1505 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1506 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1507 9158 : n_var=-1)
1508 9158 : CALL section_add_keyword(section, keyword)
1509 9158 : CALL keyword_release(keyword)
1510 :
1511 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1512 : variants=(/"PARMFILE"/), &
1513 : description="Specifies the filename that contains the NEQUIP model.", &
1514 18316 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1515 9158 : CALL section_add_keyword(section, keyword)
1516 9158 : CALL keyword_release(keyword)
1517 :
1518 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
1519 : description="Units of coordinates in the NEQUIP model.pth file. "// &
1520 : "The units of positions, energies and forces must be self-consistent: "// &
1521 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1522 9158 : usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1523 9158 : CALL section_add_keyword(section, keyword)
1524 9158 : CALL keyword_release(keyword)
1525 :
1526 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
1527 : description="Units of energy in the NEQUIP model.pth file. "// &
1528 : "The units of positions, energies and forces must be self-consistent: "// &
1529 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1530 9158 : usage="UNIT_ENERGY hartree", default_c_val="eV")
1531 9158 : CALL section_add_keyword(section, keyword)
1532 9158 : CALL keyword_release(keyword)
1533 :
1534 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
1535 : description="Units of the forces in the NEQUIP model.pth file. "// &
1536 : "The units of positions, energies and forces must be self-consistent: "// &
1537 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1538 9158 : usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1539 9158 : CALL section_add_keyword(section, keyword)
1540 9158 : CALL keyword_release(keyword)
1541 :
1542 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
1543 : description="Units of the cell vectors in the NEQUIP model.pth file. "// &
1544 : "The units of positions, energies and forces must be self-consistent: "// &
1545 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1546 9158 : usage="UNIT_CELL angstrom", default_c_val="angstrom")
1547 9158 : CALL section_add_keyword(section, keyword)
1548 9158 : CALL keyword_release(keyword)
1549 :
1550 9158 : END SUBROUTINE create_NEQUIP_section
1551 :
1552 : ! **************************************************************************************************
1553 : !> \brief This section specifies the input parameters for ALLEGRO potential type
1554 : !> \param section the section to create
1555 : !> \author teo
1556 : ! **************************************************************************************************
1557 9158 : SUBROUTINE create_ALLEGRO_section(section)
1558 : TYPE(section_type), POINTER :: section
1559 :
1560 : TYPE(keyword_type), POINTER :: keyword
1561 :
1562 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1563 : CALL section_create(section, __LOCATION__, name="ALLEGRO", &
1564 : description="This section specifies the input parameters for ALLEGRO potential type "// &
1565 : "based on equivariant neural network potentials. Starting from the NequIP 0.6.0, "// &
1566 : "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// &
1567 : "regardless of whether the model has been trained on the stress. "// &
1568 : "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1569 18316 : citations=(/Musaelian2023/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
1570 :
1571 9158 : NULLIFY (keyword)
1572 :
1573 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1574 : description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
1575 : "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1576 : "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1577 : "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1578 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1579 9158 : n_var=-1)
1580 9158 : CALL section_add_keyword(section, keyword)
1581 9158 : CALL keyword_release(keyword)
1582 :
1583 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
1584 : variants=(/"PARMFILE"/), &
1585 : description="Specifies the filename that contains the ALLEGRO model.", &
1586 18316 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1587 9158 : CALL section_add_keyword(section, keyword)
1588 9158 : CALL keyword_release(keyword)
1589 :
1590 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_COORDS", &
1591 : description="Units of coordinates in the ALLEGRO model.pth file. "// &
1592 : "The units of positions, energies and forces must be self-consistent: "// &
1593 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1594 9158 : usage="UNIT_COORDS angstrom", default_c_val="angstrom")
1595 9158 : CALL section_add_keyword(section, keyword)
1596 9158 : CALL keyword_release(keyword)
1597 :
1598 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
1599 : description="Units of energy in the ALLEGRO model.pth file. "// &
1600 : "The units of positions, energies and forces must be self-consistent: "// &
1601 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1602 9158 : usage="UNIT_ENERGY hartree", default_c_val="eV")
1603 9158 : CALL section_add_keyword(section, keyword)
1604 9158 : CALL keyword_release(keyword)
1605 :
1606 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
1607 : description="Units of the forces in the ALLEGRO model.pth file. "// &
1608 : "The units of positions, energies and forces must be self-consistent: "// &
1609 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1610 9158 : usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
1611 9158 : CALL section_add_keyword(section, keyword)
1612 9158 : CALL keyword_release(keyword)
1613 :
1614 : CALL keyword_create(keyword, __LOCATION__, name="UNIT_CELL", &
1615 : description="Units of the cell vectors in the ALLEGRO model.pth file. "// &
1616 : "The units of positions, energies and forces must be self-consistent: "// &
1617 : "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
1618 9158 : usage="UNIT_CELL angstrom", default_c_val="angstrom")
1619 9158 : CALL section_add_keyword(section, keyword)
1620 9158 : CALL keyword_release(keyword)
1621 :
1622 9158 : END SUBROUTINE create_ALLEGRO_section
1623 :
1624 : ! **************************************************************************************************
1625 : !> \brief This section specifies the input parameters for ACE potential type
1626 : !> \param section the section to create
1627 : !> \author
1628 : ! **************************************************************************************************
1629 9158 : SUBROUTINE create_ACE_section(section)
1630 : TYPE(section_type), POINTER :: section
1631 :
1632 : TYPE(keyword_type), POINTER :: keyword
1633 :
1634 : CALL section_create(section, __LOCATION__, name="ACE", &
1635 : description="This section specifies the input parameters for Atomic Cluster Expansion type. "// &
1636 : "Mainly intended for accurate representation of "// &
1637 : "potential energy surfaces. "// &
1638 : "Requires linking with ACE library from "// &
1639 : "<a href=""https://github.com/ICAMS/lammps-user-pace"" "// &
1640 : "target=""_blank"">https://github.com/ICAMS/lammps-user-pace</a> .", &
1641 : citations=(/Drautz2019, Lysogorskiy2021, Bochkarev2024/), &
1642 36632 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
1643 9158 : NULLIFY (keyword)
1644 :
1645 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1646 : description="Defines the atomic species. "// &
1647 : "Provide a list of each element, "// &
1648 : "making sure that the mapping from the ATOMS list to ACE atom types is correct.", &
1649 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1650 9158 : n_var=-1)
1651 9158 : CALL section_add_keyword(section, keyword)
1652 9158 : CALL keyword_release(keyword)
1653 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1654 : variants=(/"PARMFILE"/), &
1655 : description="Specifies the filename that contains the ACE potential parameters.", &
1656 18316 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml")
1657 9158 : CALL section_add_keyword(section, keyword)
1658 9158 : CALL keyword_release(keyword)
1659 9158 : END SUBROUTINE create_ACE_section
1660 :
1661 : ! **************************************************************************************************
1662 : !> \brief This section specifies the input parameters for DEEPMD potential type
1663 : !> \param section the section to create
1664 : !> \author ybzhuang
1665 : ! **************************************************************************************************
1666 9158 : SUBROUTINE create_DEEPMD_section(section)
1667 : TYPE(section_type), POINTER :: section
1668 :
1669 : TYPE(keyword_type), POINTER :: keyword
1670 :
1671 : CALL section_create(section, __LOCATION__, name="DEEPMD", &
1672 : description="This section specifies the input parameters for Deep Potential type. "// &
1673 : "Mainly intended for things like neural network to DFT "// &
1674 : "to achieve correlated-wavefunction-like accuracy. "// &
1675 : "Requires linking with DeePMD-kit library from "// &
1676 : "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1677 : "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1678 27474 : citations=(/Wang2018, Zeng2023/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
1679 9158 : NULLIFY (keyword)
1680 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1681 : description="Defines the atomic kinds involved in the Deep Potential. "// &
1682 : "Provide a list of each element, "// &
1683 : "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1684 : usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1685 9158 : n_var=-1)
1686 9158 : CALL section_add_keyword(section, keyword)
1687 9158 : CALL keyword_release(keyword)
1688 : CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
1689 : variants=(/"PARMFILE"/), &
1690 : description="Specifies the filename that contains the DeePMD-kit potential.", &
1691 18316 : usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1692 9158 : CALL section_add_keyword(section, keyword)
1693 9158 : CALL keyword_release(keyword)
1694 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_DEEPMD_TYPE", &
1695 : description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1696 : "Provide a list of index, making sure that the mapping "// &
1697 : "from the ATOMS list to DeePMD atom types is correct. ", &
1698 : usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1699 : "{TYPE INTEGER N}", type_of_var=integer_t, &
1700 9158 : n_var=-1)
1701 9158 : CALL section_add_keyword(section, keyword)
1702 9158 : CALL keyword_release(keyword)
1703 9158 : END SUBROUTINE create_DEEPMD_section
1704 :
1705 : ! **************************************************************************************************
1706 : !> \brief This section specifies the input parameters for Lennard-Jones potential type
1707 : !> \param section the section to create
1708 : !> \author teo
1709 : ! **************************************************************************************************
1710 36632 : SUBROUTINE create_LJ_section(section)
1711 : TYPE(section_type), POINTER :: section
1712 :
1713 : TYPE(keyword_type), POINTER :: keyword
1714 :
1715 36632 : CPASSERT(.NOT. ASSOCIATED(section))
1716 : CALL section_create(section, __LOCATION__, name="lennard-jones", &
1717 : description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1718 : "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1719 36632 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1720 :
1721 36632 : NULLIFY (keyword)
1722 :
1723 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1724 : description="Defines the atomic kind involved in the nonbond potential", &
1725 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1726 36632 : n_var=2)
1727 36632 : CALL section_add_keyword(section, keyword)
1728 36632 : CALL keyword_release(keyword)
1729 :
1730 : CALL keyword_create(keyword, __LOCATION__, name="EPSILON", &
1731 : description="Defines the EPSILON parameter of the LJ potential", &
1732 : usage="EPSILON {real}", type_of_var=real_t, &
1733 36632 : n_var=1, unit_str="K_e")
1734 36632 : CALL section_add_keyword(section, keyword)
1735 36632 : CALL keyword_release(keyword)
1736 :
1737 : CALL keyword_create(keyword, __LOCATION__, name="SIGMA", &
1738 : description="Defines the SIGMA parameter of the LJ potential", &
1739 : usage="SIGMA {real}", type_of_var=real_t, &
1740 36632 : n_var=1, unit_str="angstrom")
1741 36632 : CALL section_add_keyword(section, keyword)
1742 36632 : CALL keyword_release(keyword)
1743 :
1744 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1745 : description="Defines the cutoff parameter of the LJ potential", &
1746 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1747 : unit_str="angstrom"), &
1748 36632 : unit_str="angstrom")
1749 36632 : CALL section_add_keyword(section, keyword)
1750 36632 : CALL keyword_release(keyword)
1751 :
1752 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1753 : description="Defines the lower bound of the potential. If not set the range is the"// &
1754 : " full range generate by the spline", usage="RMIN {real}", &
1755 36632 : type_of_var=real_t, unit_str="angstrom")
1756 36632 : CALL section_add_keyword(section, keyword)
1757 36632 : CALL keyword_release(keyword)
1758 :
1759 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1760 : description="Defines the upper bound of the potential. If not set the range is the"// &
1761 : " full range generate by the spline", usage="RMAX {real}", &
1762 36632 : type_of_var=real_t, unit_str="angstrom")
1763 36632 : CALL section_add_keyword(section, keyword)
1764 36632 : CALL keyword_release(keyword)
1765 :
1766 36632 : END SUBROUTINE create_LJ_section
1767 :
1768 : ! **************************************************************************************************
1769 : !> \brief This section specifies the input parameters for Williams potential type
1770 : !> \param section the section to create
1771 : !> \author teo
1772 : ! **************************************************************************************************
1773 36632 : SUBROUTINE create_Williams_section(section)
1774 : TYPE(section_type), POINTER :: section
1775 :
1776 : TYPE(keyword_type), POINTER :: keyword
1777 :
1778 36632 : CPASSERT(.NOT. ASSOCIATED(section))
1779 : CALL section_create(section, __LOCATION__, name="williams", &
1780 : description="This section specifies the input parameters for WILLIAMS potential type. "// &
1781 : "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1782 36632 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1783 :
1784 36632 : NULLIFY (keyword)
1785 :
1786 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1787 : description="Defines the atomic kind involved in the nonbond potential", &
1788 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1789 36632 : n_var=2)
1790 36632 : CALL section_add_keyword(section, keyword)
1791 36632 : CALL keyword_release(keyword)
1792 :
1793 : CALL keyword_create(keyword, __LOCATION__, name="A", &
1794 : description="Defines the A parameter of the Williams potential", &
1795 : usage="A {real}", type_of_var=real_t, &
1796 36632 : n_var=1, unit_str="K_e")
1797 36632 : CALL section_add_keyword(section, keyword)
1798 36632 : CALL keyword_release(keyword)
1799 :
1800 : CALL keyword_create(keyword, __LOCATION__, name="B", &
1801 : description="Defines the B parameter of the Williams potential", &
1802 : usage="B {real}", type_of_var=real_t, &
1803 36632 : n_var=1, unit_str="angstrom^-1")
1804 36632 : CALL section_add_keyword(section, keyword)
1805 36632 : CALL keyword_release(keyword)
1806 :
1807 : CALL keyword_create(keyword, __LOCATION__, name="C", &
1808 : description="Defines the C parameter of the Williams potential", &
1809 : usage="C {real}", type_of_var=real_t, &
1810 36632 : n_var=1, unit_str="K_e*angstrom^6")
1811 36632 : CALL section_add_keyword(section, keyword)
1812 36632 : CALL keyword_release(keyword)
1813 :
1814 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1815 : description="Defines the cutoff parameter of the Williams potential", &
1816 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1817 : unit_str="angstrom"), &
1818 36632 : unit_str="angstrom")
1819 36632 : CALL section_add_keyword(section, keyword)
1820 36632 : CALL keyword_release(keyword)
1821 :
1822 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1823 : description="Defines the lower bound of the potential. If not set the range is the"// &
1824 : " full range generate by the spline", usage="RMIN {real}", &
1825 36632 : type_of_var=real_t, unit_str="angstrom")
1826 36632 : CALL section_add_keyword(section, keyword)
1827 36632 : CALL keyword_release(keyword)
1828 :
1829 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1830 : description="Defines the upper bound of the potential. If not set the range is the"// &
1831 : " full range generate by the spline", usage="RMAX {real}", &
1832 36632 : type_of_var=real_t, unit_str="angstrom")
1833 36632 : CALL section_add_keyword(section, keyword)
1834 36632 : CALL keyword_release(keyword)
1835 :
1836 36632 : END SUBROUTINE create_Williams_section
1837 :
1838 : ! **************************************************************************************************
1839 : !> \brief This section specifies the input parameters for Goodwin potential type
1840 : !> \param section the section to create
1841 : !> \author teo
1842 : ! **************************************************************************************************
1843 36632 : SUBROUTINE create_Goodwin_section(section)
1844 : TYPE(section_type), POINTER :: section
1845 :
1846 : TYPE(keyword_type), POINTER :: keyword
1847 :
1848 36632 : CPASSERT(.NOT. ASSOCIATED(section))
1849 : CALL section_create(section, __LOCATION__, name="goodwin", &
1850 : description="This section specifies the input parameters for GOODWIN potential type. "// &
1851 : "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1852 36632 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1853 :
1854 36632 : NULLIFY (keyword)
1855 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1856 : description="Defines the atomic kind involved in the nonbond potential", &
1857 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1858 36632 : n_var=2)
1859 36632 : CALL section_add_keyword(section, keyword)
1860 36632 : CALL keyword_release(keyword)
1861 :
1862 : CALL keyword_create(keyword, __LOCATION__, name="VR0", &
1863 : description="Defines the VR0 parameter of the Goodwin potential", &
1864 : usage="VR0 {real}", type_of_var=real_t, &
1865 36632 : n_var=1, unit_str="K_e")
1866 36632 : CALL section_add_keyword(section, keyword)
1867 36632 : CALL keyword_release(keyword)
1868 :
1869 : CALL keyword_create(keyword, __LOCATION__, name="D", &
1870 : description="Defines the D parameter of the Goodwin potential", &
1871 : usage="D {real}", type_of_var=real_t, &
1872 36632 : n_var=1, unit_str="angstrom")
1873 36632 : CALL section_add_keyword(section, keyword)
1874 36632 : CALL keyword_release(keyword)
1875 :
1876 : CALL keyword_create(keyword, __LOCATION__, name="DC", &
1877 : description="Defines the DC parameter of the Goodwin potential", &
1878 : usage="DC {real}", type_of_var=real_t, &
1879 36632 : n_var=1, unit_str="angstrom")
1880 36632 : CALL section_add_keyword(section, keyword)
1881 36632 : CALL keyword_release(keyword)
1882 :
1883 : CALL keyword_create(keyword, __LOCATION__, name="M", &
1884 : description="Defines the M parameter of the Goodwin potential", &
1885 : usage="M {real}", type_of_var=integer_t, &
1886 36632 : n_var=1)
1887 36632 : CALL section_add_keyword(section, keyword)
1888 36632 : CALL keyword_release(keyword)
1889 :
1890 : CALL keyword_create(keyword, __LOCATION__, name="MC", &
1891 : description="Defines the MC parameter of the Goodwin potential", &
1892 : usage="MC {real}", type_of_var=integer_t, &
1893 36632 : n_var=1)
1894 36632 : CALL section_add_keyword(section, keyword)
1895 36632 : CALL keyword_release(keyword)
1896 :
1897 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1898 : description="Defines the cutoff parameter of the Goodwin potential", &
1899 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1900 : unit_str="angstrom"), &
1901 36632 : unit_str="angstrom")
1902 36632 : CALL section_add_keyword(section, keyword)
1903 36632 : CALL keyword_release(keyword)
1904 :
1905 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1906 : description="Defines the lower bound of the potential. If not set the range is the"// &
1907 : " full range generate by the spline", usage="RMIN {real}", &
1908 36632 : type_of_var=real_t, unit_str="angstrom")
1909 36632 : CALL section_add_keyword(section, keyword)
1910 36632 : CALL keyword_release(keyword)
1911 :
1912 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1913 : description="Defines the upper bound of the potential. If not set the range is the"// &
1914 : " full range generate by the spline", usage="RMAX {real}", &
1915 36632 : type_of_var=real_t, unit_str="angstrom")
1916 36632 : CALL section_add_keyword(section, keyword)
1917 36632 : CALL keyword_release(keyword)
1918 :
1919 36632 : END SUBROUTINE create_Goodwin_section
1920 :
1921 : ! **************************************************************************************************
1922 : !> \brief This section specifies the input parameters for IPBV potential type
1923 : !> \param section the section to create
1924 : !> \author teo
1925 : ! **************************************************************************************************
1926 9158 : SUBROUTINE create_ipbv_section(section)
1927 : TYPE(section_type), POINTER :: section
1928 :
1929 : TYPE(keyword_type), POINTER :: keyword
1930 :
1931 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1932 : CALL section_create(section, __LOCATION__, name="ipbv", &
1933 : description="This section specifies the input parameters for IPBV potential type. "// &
1934 : "Functional form: Implicit table function.", &
1935 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
1936 :
1937 9158 : NULLIFY (keyword)
1938 :
1939 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1940 : description="Defines the atomic kind involved in the IPBV nonbond potential", &
1941 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1942 9158 : n_var=2)
1943 9158 : CALL section_add_keyword(section, keyword)
1944 9158 : CALL keyword_release(keyword)
1945 :
1946 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
1947 : description="Defines the cutoff parameter of the IPBV potential", &
1948 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1949 : unit_str="angstrom"), &
1950 9158 : unit_str="angstrom")
1951 9158 : CALL section_add_keyword(section, keyword)
1952 9158 : CALL keyword_release(keyword)
1953 :
1954 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
1955 : description="Defines the lower bound of the potential. If not set the range is the"// &
1956 : " full range generate by the spline", usage="RMIN {real}", &
1957 9158 : type_of_var=real_t, unit_str="angstrom")
1958 9158 : CALL section_add_keyword(section, keyword)
1959 9158 : CALL keyword_release(keyword)
1960 :
1961 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
1962 : description="Defines the upper bound of the potential. If not set the range is the"// &
1963 : " full range generate by the spline", usage="RMAX {real}", &
1964 9158 : type_of_var=real_t, unit_str="angstrom")
1965 9158 : CALL section_add_keyword(section, keyword)
1966 9158 : CALL keyword_release(keyword)
1967 :
1968 9158 : END SUBROUTINE create_ipbv_section
1969 :
1970 : ! **************************************************************************************************
1971 : !> \brief This section specifies the input parameters for BMHFT potential type
1972 : !> \param section the section to create
1973 : !> \author teo
1974 : ! **************************************************************************************************
1975 9158 : SUBROUTINE create_BMHFT_section(section)
1976 : TYPE(section_type), POINTER :: section
1977 :
1978 : TYPE(keyword_type), POINTER :: keyword
1979 :
1980 9158 : CPASSERT(.NOT. ASSOCIATED(section))
1981 : CALL section_create(section, __LOCATION__, name="BMHFT", &
1982 : description="This section specifies the input parameters for BMHFT potential type. "// &
1983 : "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1984 : "Values available inside cp2k only for the Na/Cl pair.", &
1985 27474 : citations=(/Tosi1964a, Tosi1964b/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
1986 :
1987 9158 : NULLIFY (keyword)
1988 :
1989 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
1990 : description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1991 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1992 9158 : n_var=2)
1993 9158 : CALL section_add_keyword(section, keyword)
1994 9158 : CALL keyword_release(keyword)
1995 :
1996 : CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", &
1997 : description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1998 : " at the moment only Na and Cl.", &
1999 : usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2000 9158 : n_var=2)
2001 9158 : CALL section_add_keyword(section, keyword)
2002 9158 : CALL keyword_release(keyword)
2003 :
2004 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2005 : description="Defines the cutoff parameter of the BMHFT potential", &
2006 : usage="RCUT {real}", default_r_val=7.8_dp, &
2007 9158 : unit_str="angstrom")
2008 9158 : CALL section_add_keyword(section, keyword)
2009 9158 : CALL keyword_release(keyword)
2010 :
2011 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2012 : description="Defines the A parameter of the Fumi-Tosi Potential", &
2013 : usage="A {real}", type_of_var=real_t, &
2014 9158 : n_var=1, unit_str="hartree")
2015 9158 : CALL section_add_keyword(section, keyword)
2016 9158 : CALL keyword_release(keyword)
2017 :
2018 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2019 : description="Defines the B parameter of the Fumi-Tosi Potential", &
2020 : usage="B {real}", type_of_var=real_t, &
2021 9158 : n_var=1, unit_str="angstrom^-1")
2022 9158 : CALL section_add_keyword(section, keyword)
2023 9158 : CALL keyword_release(keyword)
2024 :
2025 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2026 : description="Defines the C parameter of the Fumi-Tosi Potential", &
2027 : usage="C {real}", type_of_var=real_t, &
2028 9158 : n_var=1, unit_str="hartree*angstrom^6")
2029 9158 : CALL section_add_keyword(section, keyword)
2030 9158 : CALL keyword_release(keyword)
2031 :
2032 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2033 : description="Defines the D parameter of the Fumi-Tosi Potential", &
2034 : usage="D {real}", type_of_var=real_t, &
2035 9158 : n_var=1, unit_str="hartree*angstrom^8")
2036 9158 : CALL section_add_keyword(section, keyword)
2037 9158 : CALL keyword_release(keyword)
2038 :
2039 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2040 : description="Defines the lower bound of the potential. If not set the range is the"// &
2041 : " full range generate by the spline", usage="RMIN {real}", &
2042 9158 : type_of_var=real_t, unit_str="angstrom")
2043 9158 : CALL section_add_keyword(section, keyword)
2044 9158 : CALL keyword_release(keyword)
2045 :
2046 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2047 : description="Defines the upper bound of the potential. If not set the range is the"// &
2048 : " full range generate by the spline", usage="RMAX {real}", &
2049 9158 : type_of_var=real_t, unit_str="angstrom")
2050 9158 : CALL section_add_keyword(section, keyword)
2051 9158 : CALL keyword_release(keyword)
2052 :
2053 9158 : END SUBROUTINE create_BMHFT_section
2054 :
2055 : ! **************************************************************************************************
2056 : !> \brief This section specifies the input parameters for BMHFTD potential type
2057 : !> \param section the section to create
2058 : !> \par History
2059 : !> - Unused input keyword ORDER removed (18.10.2021, MK)
2060 : !> \author Mathieu Salanne 05.2010
2061 : ! **************************************************************************************************
2062 9158 : SUBROUTINE create_BMHFTD_section(section)
2063 : TYPE(section_type), POINTER :: section
2064 :
2065 : TYPE(keyword_type), POINTER :: keyword
2066 :
2067 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2068 : CALL section_create(section, __LOCATION__, name="BMHFTD", &
2069 : description="This section specifies the input parameters for the BMHFTD potential type. "// &
2070 : "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
2071 : "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
2072 : "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
2073 27474 : citations=(/Tosi1964a, Tosi1964b/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
2074 :
2075 9158 : NULLIFY (keyword)
2076 :
2077 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2078 : description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
2079 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2080 9158 : n_var=2)
2081 9158 : CALL section_add_keyword(section, keyword)
2082 9158 : CALL keyword_release(keyword)
2083 :
2084 : CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", &
2085 : description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
2086 : " at the moment no species included.", &
2087 : usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2088 9158 : n_var=2)
2089 9158 : CALL section_add_keyword(section, keyword)
2090 9158 : CALL keyword_release(keyword)
2091 :
2092 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2093 : description="Defines the cutoff parameter of the BMHFTD potential", &
2094 : usage="RCUT {real}", default_r_val=7.8_dp, &
2095 9158 : unit_str="angstrom")
2096 9158 : CALL section_add_keyword(section, keyword)
2097 9158 : CALL keyword_release(keyword)
2098 :
2099 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2100 : description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
2101 : usage="A {real}", type_of_var=real_t, &
2102 9158 : n_var=1, unit_str="hartree")
2103 9158 : CALL section_add_keyword(section, keyword)
2104 9158 : CALL keyword_release(keyword)
2105 :
2106 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2107 : description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
2108 : usage="B {real}", type_of_var=real_t, &
2109 9158 : n_var=1, unit_str="angstrom^-1")
2110 9158 : CALL section_add_keyword(section, keyword)
2111 9158 : CALL keyword_release(keyword)
2112 :
2113 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2114 : description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
2115 : usage="C {real}", type_of_var=real_t, &
2116 9158 : n_var=1, unit_str="hartree*angstrom^6")
2117 9158 : CALL section_add_keyword(section, keyword)
2118 9158 : CALL keyword_release(keyword)
2119 :
2120 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2121 : description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
2122 : usage="D {real}", type_of_var=real_t, &
2123 9158 : n_var=1, unit_str="hartree*angstrom^8")
2124 9158 : CALL section_add_keyword(section, keyword)
2125 9158 : CALL keyword_release(keyword)
2126 :
2127 : CALL keyword_create(keyword, __LOCATION__, name="BD", &
2128 : description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2129 : "One or two parameter values are expected. If only one value is provided, then this "// &
2130 : "value will be used both for the 6th and the 8th order term.", &
2131 : usage="BD {real} {real}", type_of_var=real_t, &
2132 9158 : n_var=-1, unit_str="angstrom^-1")
2133 9158 : CALL section_add_keyword(section, keyword)
2134 9158 : CALL keyword_release(keyword)
2135 :
2136 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2137 : description="Defines the lower bound of the potential. If not set the range is the"// &
2138 : " full range generate by the spline", usage="RMIN {real}", &
2139 9158 : type_of_var=real_t, unit_str="angstrom")
2140 9158 : CALL section_add_keyword(section, keyword)
2141 9158 : CALL keyword_release(keyword)
2142 :
2143 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2144 : description="Defines the upper bound of the potential. If not set the range is the"// &
2145 : " full range generate by the spline", usage="RMAX {real}", &
2146 9158 : type_of_var=real_t, unit_str="angstrom")
2147 9158 : CALL section_add_keyword(section, keyword)
2148 9158 : CALL keyword_release(keyword)
2149 :
2150 9158 : END SUBROUTINE create_BMHFTD_section
2151 :
2152 : ! **************************************************************************************************
2153 : !> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2154 : !> \param section the section to create
2155 : !> \author MI
2156 : ! **************************************************************************************************
2157 9158 : SUBROUTINE create_Buck4r_section(section)
2158 : TYPE(section_type), POINTER :: section
2159 :
2160 : TYPE(keyword_type), POINTER :: keyword
2161 :
2162 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2163 : CALL section_create(section, __LOCATION__, name="BUCK4RANGES", &
2164 : description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2165 : " potential type."//newline// &
2166 : "| Range | Functional Form |"//newline// &
2167 : "| ----- | --------------- |"//newline// &
2168 : "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2169 : "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2170 : "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2171 : "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2172 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2173 :
2174 9158 : NULLIFY (keyword)
2175 :
2176 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2177 : description="Defines the atomic kind involved in the nonbond potential", &
2178 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2179 9158 : n_var=2)
2180 9158 : CALL section_add_keyword(section, keyword)
2181 9158 : CALL keyword_release(keyword)
2182 :
2183 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2184 : description="Defines the A parameter of the Buckingham potential", &
2185 : usage="A {real}", type_of_var=real_t, &
2186 9158 : n_var=1, unit_str="K_e")
2187 9158 : CALL section_add_keyword(section, keyword)
2188 9158 : CALL keyword_release(keyword)
2189 :
2190 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2191 : description="Defines the B parameter of the Buckingham potential", &
2192 : usage="B {real}", type_of_var=real_t, &
2193 9158 : n_var=1, unit_str="angstrom^-1")
2194 9158 : CALL section_add_keyword(section, keyword)
2195 9158 : CALL keyword_release(keyword)
2196 :
2197 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2198 : description="Defines the C parameter of the Buckingham potential", &
2199 : usage="C {real}", type_of_var=real_t, &
2200 9158 : n_var=1, unit_str="K_e*angstrom^6")
2201 9158 : CALL section_add_keyword(section, keyword)
2202 9158 : CALL keyword_release(keyword)
2203 :
2204 : CALL keyword_create(keyword, __LOCATION__, name="R1", &
2205 : description="Defines the upper bound of the first range ", &
2206 : usage="R1 {real}", type_of_var=real_t, &
2207 9158 : n_var=1, unit_str="angstrom")
2208 9158 : CALL section_add_keyword(section, keyword)
2209 9158 : CALL keyword_release(keyword)
2210 :
2211 : CALL keyword_create(keyword, __LOCATION__, name="R2", &
2212 : description="Defines the upper bound of the second range ", &
2213 : usage="R2 {real}", type_of_var=real_t, &
2214 9158 : n_var=1, unit_str="angstrom")
2215 9158 : CALL section_add_keyword(section, keyword)
2216 9158 : CALL keyword_release(keyword)
2217 :
2218 : CALL keyword_create(keyword, __LOCATION__, name="R3", &
2219 : description="Defines the upper bound of the third range ", &
2220 : usage="R3 {real}", type_of_var=real_t, &
2221 9158 : n_var=1, unit_str="angstrom")
2222 9158 : CALL section_add_keyword(section, keyword)
2223 9158 : CALL keyword_release(keyword)
2224 :
2225 : CALL keyword_create(keyword, __LOCATION__, name="POLY1", &
2226 : description="Coefficients of the polynomial used in the second range "// &
2227 : "This keyword can be repeated several times.", &
2228 : usage="POLY1 C1 C2 C3 ..", &
2229 9158 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2230 9158 : CALL section_add_keyword(section, keyword)
2231 9158 : CALL keyword_release(keyword)
2232 :
2233 : CALL keyword_create(keyword, __LOCATION__, name="POLY2", &
2234 : description="Coefficients of the polynomial used in the third range "// &
2235 : "This keyword can be repeated several times.", &
2236 : usage="POLY2 C1 C2 C3 ..", &
2237 9158 : n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.)
2238 9158 : CALL section_add_keyword(section, keyword)
2239 9158 : CALL keyword_release(keyword)
2240 :
2241 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2242 : description="Defines the cutoff parameter of the Buckingham potential", &
2243 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2244 : unit_str="angstrom"), &
2245 9158 : unit_str="angstrom")
2246 9158 : CALL section_add_keyword(section, keyword)
2247 9158 : CALL keyword_release(keyword)
2248 :
2249 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2250 : description="Defines the lower bound of the potential. If not set the range is the"// &
2251 : " full range generate by the spline", usage="RMIN {real}", &
2252 9158 : type_of_var=real_t, unit_str="angstrom")
2253 9158 : CALL section_add_keyword(section, keyword)
2254 9158 : CALL keyword_release(keyword)
2255 :
2256 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2257 : description="Defines the upper bound of the potential. If not set the range is the"// &
2258 : " full range generate by the spline", usage="RMAX {real}", &
2259 9158 : type_of_var=real_t, unit_str="angstrom")
2260 9158 : CALL section_add_keyword(section, keyword)
2261 9158 : CALL keyword_release(keyword)
2262 :
2263 9158 : END SUBROUTINE create_Buck4r_section
2264 :
2265 : ! **************************************************************************************************
2266 : !> \brief This section specifies the input parameters for Buckingham + Morse potential type
2267 : !> \param section the section to create
2268 : !> \author MI
2269 : ! **************************************************************************************************
2270 9158 : SUBROUTINE create_Buckmorse_section(section)
2271 : TYPE(section_type), POINTER :: section
2272 :
2273 : TYPE(keyword_type), POINTER :: keyword
2274 :
2275 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2276 : CALL section_create( &
2277 : section, __LOCATION__, name="BUCKMORSE", &
2278 : description="This section specifies the input parameters for"// &
2279 : " Buckingham plus Morse potential type"// &
2280 : " 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)]}.", &
2281 18316 : citations=(/Yamada2000/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
2282 :
2283 9158 : NULLIFY (keyword)
2284 :
2285 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2286 : description="Defines the atomic kind involved in the nonbond potential", &
2287 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2288 9158 : n_var=2)
2289 9158 : CALL section_add_keyword(section, keyword)
2290 9158 : CALL keyword_release(keyword)
2291 :
2292 : CALL keyword_create(keyword, __LOCATION__, name="F0", &
2293 : description="Defines the f0 parameter of Buckingham+Morse potential", &
2294 : usage="F0 {real}", type_of_var=real_t, &
2295 9158 : n_var=1, unit_str="K_e*angstrom^-1")
2296 9158 : CALL section_add_keyword(section, keyword)
2297 9158 : CALL keyword_release(keyword)
2298 :
2299 : CALL keyword_create(keyword, __LOCATION__, name="A1", &
2300 : description="Defines the A1 parameter of Buckingham+Morse potential", &
2301 : usage="A1 {real}", type_of_var=real_t, &
2302 9158 : n_var=1, unit_str="angstrom")
2303 9158 : CALL section_add_keyword(section, keyword)
2304 9158 : CALL keyword_release(keyword)
2305 :
2306 : CALL keyword_create(keyword, __LOCATION__, name="A2", &
2307 : description="Defines the A2 parameter of Buckingham+Morse potential", &
2308 : usage="A2 {real}", type_of_var=real_t, &
2309 9158 : n_var=1, unit_str="angstrom")
2310 9158 : CALL section_add_keyword(section, keyword)
2311 9158 : CALL keyword_release(keyword)
2312 :
2313 : CALL keyword_create(keyword, __LOCATION__, name="B1", &
2314 : description="Defines the B1 parameter of Buckingham+Morse potential", &
2315 : usage="B1 {real}", type_of_var=real_t, &
2316 9158 : n_var=1, unit_str="angstrom")
2317 9158 : CALL section_add_keyword(section, keyword)
2318 9158 : CALL keyword_release(keyword)
2319 :
2320 : CALL keyword_create(keyword, __LOCATION__, name="B2", &
2321 : description="Defines the B2 parameter of Buckingham+Morse potential", &
2322 : usage="B2 {real}", type_of_var=real_t, &
2323 9158 : n_var=1, unit_str="angstrom")
2324 9158 : CALL section_add_keyword(section, keyword)
2325 9158 : CALL keyword_release(keyword)
2326 :
2327 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2328 : description="Defines the C parameter of Buckingham+Morse potential", &
2329 : usage="C {real}", type_of_var=real_t, &
2330 9158 : n_var=1, unit_str="K_e*angstrom^6")
2331 9158 : CALL section_add_keyword(section, keyword)
2332 9158 : CALL keyword_release(keyword)
2333 :
2334 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2335 : description="Defines the amplitude for the Morse part ", &
2336 : usage="D {real}", type_of_var=real_t, &
2337 9158 : n_var=1, unit_str="K_e")
2338 9158 : CALL section_add_keyword(section, keyword)
2339 9158 : CALL keyword_release(keyword)
2340 :
2341 : CALL keyword_create(keyword, __LOCATION__, name="R0", &
2342 : description="Defines the equilibrium distance for the Morse part ", &
2343 : usage="R0 {real}", type_of_var=real_t, &
2344 9158 : n_var=1, unit_str="angstrom")
2345 9158 : CALL section_add_keyword(section, keyword)
2346 9158 : CALL keyword_release(keyword)
2347 :
2348 : CALL keyword_create(keyword, __LOCATION__, name="Beta", &
2349 : description="Defines the width for the Morse part ", &
2350 : usage="Beta {real}", type_of_var=real_t, &
2351 9158 : n_var=1, unit_str="angstrom^-1")
2352 9158 : CALL section_add_keyword(section, keyword)
2353 9158 : CALL keyword_release(keyword)
2354 :
2355 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2356 : description="Defines the cutoff parameter of the Buckingham potential", &
2357 : usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2358 : unit_str="angstrom"), &
2359 9158 : unit_str="angstrom")
2360 9158 : CALL section_add_keyword(section, keyword)
2361 9158 : CALL keyword_release(keyword)
2362 :
2363 : CALL keyword_create(keyword, __LOCATION__, name="RMIN", &
2364 : description="Defines the lower bound of the potential. If not set the range is the"// &
2365 : " full range generate by the spline", usage="RMIN {real}", &
2366 9158 : type_of_var=real_t, unit_str="angstrom")
2367 9158 : CALL section_add_keyword(section, keyword)
2368 9158 : CALL keyword_release(keyword)
2369 :
2370 : CALL keyword_create(keyword, __LOCATION__, name="RMAX", &
2371 : description="Defines the upper bound of the potential. If not set the range is the"// &
2372 : " full range generate by the spline", usage="RMAX {real}", &
2373 9158 : type_of_var=real_t, unit_str="angstrom")
2374 9158 : CALL section_add_keyword(section, keyword)
2375 9158 : CALL keyword_release(keyword)
2376 :
2377 9158 : END SUBROUTINE create_Buckmorse_section
2378 :
2379 : ! **************************************************************************************************
2380 : !> \brief This section specifies the input parameters for Tersoff potential type
2381 : !> (Tersoff, J. PRB 39(8), 5566, 1989)
2382 : !> \param section ...
2383 : ! **************************************************************************************************
2384 9158 : SUBROUTINE create_Tersoff_section(section)
2385 : TYPE(section_type), POINTER :: section
2386 :
2387 : TYPE(keyword_type), POINTER :: keyword
2388 :
2389 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2390 : CALL section_create(section, __LOCATION__, name="TERSOFF", &
2391 : description="This section specifies the input parameters for Tersoff potential type.", &
2392 18316 : citations=(/Tersoff1988/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
2393 :
2394 9158 : NULLIFY (keyword)
2395 :
2396 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2397 : description="Defines the atomic kind involved in the nonbond potential", &
2398 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2399 9158 : n_var=2)
2400 9158 : CALL section_add_keyword(section, keyword)
2401 9158 : CALL keyword_release(keyword)
2402 :
2403 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2404 : description="Defines the A parameter of Tersoff potential", &
2405 : usage="A {real}", type_of_var=real_t, &
2406 : default_r_val=cp_unit_to_cp2k(value=1.8308E3_dp, &
2407 : unit_str="eV"), &
2408 9158 : n_var=1, unit_str="eV")
2409 9158 : CALL section_add_keyword(section, keyword)
2410 9158 : CALL keyword_release(keyword)
2411 :
2412 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2413 : description="Defines the B parameter of Tersoff potential", &
2414 : usage="B {real}", type_of_var=real_t, &
2415 : default_r_val=cp_unit_to_cp2k(value=4.7118E2_dp, &
2416 : unit_str="eV"), &
2417 9158 : n_var=1, unit_str="eV")
2418 9158 : CALL section_add_keyword(section, keyword)
2419 9158 : CALL keyword_release(keyword)
2420 :
2421 : CALL keyword_create(keyword, __LOCATION__, name="lambda1", &
2422 : description="Defines the lambda1 parameter of Tersoff potential", &
2423 : usage="lambda1 {real}", type_of_var=real_t, &
2424 : default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2425 : unit_str="angstrom^-1"), &
2426 9158 : n_var=1, unit_str="angstrom^-1")
2427 9158 : CALL section_add_keyword(section, keyword)
2428 9158 : CALL keyword_release(keyword)
2429 :
2430 : CALL keyword_create(keyword, __LOCATION__, name="lambda2", &
2431 : description="Defines the lambda2 parameter of Tersoff potential", &
2432 : usage="lambda2 {real}", type_of_var=real_t, &
2433 : default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2434 : unit_str="angstrom^-1"), &
2435 9158 : n_var=1, unit_str="angstrom^-1")
2436 9158 : CALL section_add_keyword(section, keyword)
2437 9158 : CALL keyword_release(keyword)
2438 :
2439 : CALL keyword_create(keyword, __LOCATION__, name="alpha", &
2440 : description="Defines the alpha parameter of Tersoff potential", &
2441 : usage="alpha {real}", type_of_var=real_t, &
2442 : default_r_val=0.0_dp, &
2443 9158 : n_var=1)
2444 9158 : CALL section_add_keyword(section, keyword)
2445 9158 : CALL keyword_release(keyword)
2446 :
2447 : CALL keyword_create(keyword, __LOCATION__, name="beta", &
2448 : description="Defines the beta parameter of Tersoff potential", &
2449 : usage="beta {real}", type_of_var=real_t, &
2450 : default_r_val=1.0999E-6_dp, &
2451 9158 : n_var=1, unit_str="")
2452 9158 : CALL section_add_keyword(section, keyword)
2453 9158 : CALL keyword_release(keyword)
2454 :
2455 : CALL keyword_create(keyword, __LOCATION__, name="n", &
2456 : description="Defines the n parameter of Tersoff potential", &
2457 : usage="n {real}", type_of_var=real_t, &
2458 : default_r_val=7.8734E-1_dp, &
2459 9158 : n_var=1, unit_str="")
2460 9158 : CALL section_add_keyword(section, keyword)
2461 9158 : CALL keyword_release(keyword)
2462 :
2463 : CALL keyword_create(keyword, __LOCATION__, name="c", &
2464 : description="Defines the c parameter of Tersoff potential", &
2465 : usage="c {real}", type_of_var=real_t, &
2466 : default_r_val=1.0039E5_dp, &
2467 9158 : n_var=1, unit_str="")
2468 9158 : CALL section_add_keyword(section, keyword)
2469 9158 : CALL keyword_release(keyword)
2470 :
2471 : CALL keyword_create(keyword, __LOCATION__, name="d", &
2472 : description="Defines the d parameter of Tersoff potential", &
2473 : usage="d {real}", type_of_var=real_t, &
2474 : default_r_val=1.6218E1_dp, &
2475 9158 : n_var=1, unit_str="")
2476 9158 : CALL section_add_keyword(section, keyword)
2477 9158 : CALL keyword_release(keyword)
2478 :
2479 : CALL keyword_create(keyword, __LOCATION__, name="h", &
2480 : description="Defines the h parameter of Tersoff potential", &
2481 : usage="h {real}", type_of_var=real_t, &
2482 : default_r_val=-5.9826E-1_dp, &
2483 9158 : n_var=1, unit_str="")
2484 9158 : CALL section_add_keyword(section, keyword)
2485 9158 : CALL keyword_release(keyword)
2486 :
2487 : CALL keyword_create(keyword, __LOCATION__, name="lambda3", &
2488 : description="Defines the lambda3 parameter of Tersoff potential", &
2489 : usage="lambda3 {real}", type_of_var=real_t, &
2490 : default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2491 : unit_str="angstrom^-1"), &
2492 9158 : n_var=1, unit_str="angstrom^-1")
2493 9158 : CALL section_add_keyword(section, keyword)
2494 9158 : CALL keyword_release(keyword)
2495 :
2496 : CALL keyword_create(keyword, __LOCATION__, name="bigR", &
2497 : description="Defines the bigR parameter of Tersoff potential", &
2498 : usage="bigR {real}", type_of_var=real_t, &
2499 : default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2500 : unit_str="angstrom"), &
2501 9158 : n_var=1, unit_str="angstrom")
2502 9158 : CALL section_add_keyword(section, keyword)
2503 9158 : CALL keyword_release(keyword)
2504 :
2505 : CALL keyword_create(keyword, __LOCATION__, name="bigD", &
2506 : description="Defines the D parameter of Tersoff potential", &
2507 : usage="bigD {real}", type_of_var=real_t, &
2508 : default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2509 : unit_str="angstrom"), &
2510 9158 : n_var=1, unit_str="angstrom")
2511 9158 : CALL section_add_keyword(section, keyword)
2512 9158 : CALL keyword_release(keyword)
2513 :
2514 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2515 : description="Defines the cutoff parameter of the tersoff potential."// &
2516 : " This parameter is in principle already defined by the values of"// &
2517 : " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2518 : " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2519 : " the same consistent definition of RCUT for all potentials.", &
2520 : usage="RCUT {real}", type_of_var=real_t, &
2521 9158 : n_var=1, unit_str="angstrom")
2522 9158 : CALL section_add_keyword(section, keyword)
2523 9158 : CALL keyword_release(keyword)
2524 :
2525 9158 : END SUBROUTINE create_Tersoff_section
2526 :
2527 : ! **************************************************************************************************
2528 : !> \brief This section specifies the input parameters for Siepmann-Sprik
2529 : !> potential type
2530 : !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2531 : !> \param section ...
2532 : ! **************************************************************************************************
2533 9158 : SUBROUTINE create_Siepmann_section(section)
2534 : TYPE(section_type), POINTER :: section
2535 :
2536 : TYPE(keyword_type), POINTER :: keyword
2537 :
2538 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2539 : CALL section_create(section, __LOCATION__, name="SIEPMANN", &
2540 : description="This section specifies the input parameters for the"// &
2541 : " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2542 : " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2543 : " have to be given via the GENPOT section. The terms T3+T4"// &
2544 : " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2545 : " potential is designed for water-metal chemisorption.", &
2546 18316 : citations=(/Siepmann1995/), n_keywords=1, n_subsections=0, repeats=.TRUE.)
2547 :
2548 9158 : NULLIFY (keyword)
2549 :
2550 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2551 : description="Defines the atomic kind involved in the nonbond potential", &
2552 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2553 9158 : n_var=2)
2554 9158 : CALL section_add_keyword(section, keyword)
2555 9158 : CALL keyword_release(keyword)
2556 :
2557 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2558 : description="Defines the B parameter of Siepmann potential", &
2559 : usage="B {real}", type_of_var=real_t, &
2560 : default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2561 : unit_str="angstrom"), &
2562 9158 : n_var=1, unit_str="angstrom")
2563 9158 : CALL section_add_keyword(section, keyword)
2564 9158 : CALL keyword_release(keyword)
2565 :
2566 : CALL keyword_create(keyword, __LOCATION__, name="D", &
2567 : description="Defines the D parameter of Siepmann potential", &
2568 : usage="D {real}", type_of_var=real_t, &
2569 : default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2570 : unit_str="internal_cp2k"), &
2571 9158 : n_var=1, unit_str="internal_cp2k")
2572 9158 : CALL section_add_keyword(section, keyword)
2573 9158 : CALL keyword_release(keyword)
2574 :
2575 : CALL keyword_create(keyword, __LOCATION__, name="E", &
2576 : description="Defines the E parameter of Siepmann potential", &
2577 : usage="E {real}", type_of_var=real_t, &
2578 : default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2579 : unit_str="internal_cp2k"), &
2580 9158 : n_var=1, unit_str="internal_cp2k")
2581 9158 : CALL section_add_keyword(section, keyword)
2582 9158 : CALL keyword_release(keyword)
2583 :
2584 : CALL keyword_create(keyword, __LOCATION__, name="F", &
2585 : description="Defines the F parameter of Siepmann potential", &
2586 : usage="F {real}", type_of_var=real_t, &
2587 9158 : default_r_val=13.3_dp, n_var=1)
2588 9158 : CALL section_add_keyword(section, keyword)
2589 9158 : CALL keyword_release(keyword)
2590 : !
2591 : CALL keyword_create(keyword, __LOCATION__, name="beta", &
2592 : description="Defines the beta parameter of Siepmann potential", &
2593 : usage="beta {real}", type_of_var=real_t, &
2594 9158 : default_r_val=10.0_dp, n_var=1)
2595 9158 : CALL section_add_keyword(section, keyword)
2596 9158 : CALL keyword_release(keyword)
2597 : !
2598 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2599 : description="Defines the cutoff parameter of Siepmann potential", &
2600 : usage="RCUT {real}", type_of_var=real_t, &
2601 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2602 : unit_str="angstrom"), &
2603 9158 : n_var=1, unit_str="angstrom")
2604 9158 : CALL section_add_keyword(section, keyword)
2605 9158 : CALL keyword_release(keyword)
2606 : !
2607 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_OH_FORMATION", &
2608 : description=" The Siepmann-Sprik potential is actually designed for intact"// &
2609 : " water molecules only. If water is treated at the QM level,"// &
2610 : " water molecules can potentially dissociate, i.e."// &
2611 : " some O-H bonds might be stretched leading temporarily"// &
2612 : " to the formation of OH- ions. This keyword allows the"// &
2613 : " the formation of such ions. The T3 term (dipole term)"// &
2614 : " is then switched off for evaluating the interaction"// &
2615 : " between the OH- ion and the metal.", &
2616 : usage="ALLOW_OH_FORMATION TRUE", &
2617 9158 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2618 9158 : CALL section_add_keyword(section, keyword)
2619 9158 : CALL keyword_release(keyword)
2620 :
2621 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_H3O_FORMATION", &
2622 : description=" The Siepmann-Sprik potential is designed for intact water"// &
2623 : " molecules only. If water is treated at the QM level"// &
2624 : " and an acid is present, hydronium ions might occur."// &
2625 : " This keyword allows the formation of hydronium ions."// &
2626 : " The T3 term (dipole term) is switched off for evaluating"// &
2627 : " the interaction between hydronium and the metal.", &
2628 : usage="ALLOW_H3O_FORMATION TRUE", &
2629 9158 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2630 9158 : CALL section_add_keyword(section, keyword)
2631 9158 : CALL keyword_release(keyword)
2632 :
2633 : CALL keyword_create(keyword, __LOCATION__, name="ALLOW_O_FORMATION", &
2634 : description=" The Siepmann-Sprik potential is actually designed for intact"// &
2635 : " water molecules only. If water is treated at the QM level,"// &
2636 : " water molecules can potentially dissociate, i.e."// &
2637 : " some O-H bonds might be stretched leading temporarily"// &
2638 : " to the formation of O^2- ions. This keyword allows the"// &
2639 : " the formation of such ions. The T3 term (dipole term)"// &
2640 : " is then switched off for evaluating the interaction"// &
2641 : " between the O^2- ion and the metal.", &
2642 : usage="ALLOW_O_FORMATION .TRUE.", &
2643 9158 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2644 9158 : CALL section_add_keyword(section, keyword)
2645 9158 : CALL keyword_release(keyword)
2646 :
2647 9158 : END SUBROUTINE create_Siepmann_section
2648 :
2649 : ! **************************************************************************************************
2650 : !> \brief This section specifies the input parameters for GAL19
2651 : !> potential type
2652 : !> (??)
2653 : !> \param section ...
2654 : ! **************************************************************************************************
2655 9158 : SUBROUTINE create_Gal_section(section)
2656 : TYPE(section_type), POINTER :: section
2657 :
2658 : TYPE(keyword_type), POINTER :: keyword
2659 : TYPE(section_type), POINTER :: subsection
2660 :
2661 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2662 : CALL section_create(section, __LOCATION__, name="GAL19", &
2663 : description="Implementation of the GAL19 forcefield, see associated paper", &
2664 18316 : citations=(/Clabaut2020/), n_keywords=1, n_subsections=1, repeats=.TRUE.)
2665 :
2666 9158 : NULLIFY (keyword, subsection)
2667 :
2668 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2669 : description="Defines the atomic kind involved in the nonbond potential", &
2670 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2671 9158 : n_var=2)
2672 9158 : CALL section_add_keyword(section, keyword)
2673 9158 : CALL keyword_release(keyword)
2674 :
2675 : CALL keyword_create(keyword, __LOCATION__, name="METALS", &
2676 : description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2677 : usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2678 9158 : n_var=2)
2679 9158 : CALL section_add_keyword(section, keyword)
2680 9158 : CALL keyword_release(keyword)
2681 :
2682 : CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
2683 : description="Defines the epsilon_a parameter of GAL19 potential", &
2684 : usage="epsilon {real}", type_of_var=real_t, &
2685 : default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2686 : unit_str="kcalmol"), &
2687 9158 : n_var=1, unit_str="kcalmol")
2688 9158 : CALL section_add_keyword(section, keyword)
2689 9158 : CALL keyword_release(keyword)
2690 :
2691 : CALL keyword_create(keyword, __LOCATION__, name="bxy", &
2692 : description="Defines the b perpendicular parameter of GAL19 potential", &
2693 : usage="bxy {real}", type_of_var=real_t, &
2694 : default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2695 : unit_str="internal_cp2k"), &
2696 9158 : n_var=1, unit_str="angstrom^-2")
2697 9158 : CALL section_add_keyword(section, keyword)
2698 9158 : CALL keyword_release(keyword)
2699 :
2700 : CALL keyword_create(keyword, __LOCATION__, name="bz", &
2701 : description="Defines the b parallel parameter of GAL19 potential", &
2702 : usage="bz {real}", type_of_var=real_t, &
2703 : default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2704 : unit_str="internal_cp2k"), &
2705 9158 : n_var=1, unit_str="angstrom^-2")
2706 9158 : CALL section_add_keyword(section, keyword)
2707 9158 : CALL keyword_release(keyword)
2708 :
2709 : CALL keyword_create(keyword, __LOCATION__, name="r", &
2710 : description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2711 : "This is the only parameter that is shared between the two section of the "// &
2712 : "forcefield in the case of two metals (alloy). "// &
2713 : "If one metal only is present, a second number should be given but won't be read", &
2714 9158 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2715 9158 : CALL section_add_keyword(section, keyword)
2716 9158 : CALL keyword_release(keyword)
2717 :
2718 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
2719 : description="Defines the a1 parameter of GAL19 potential", &
2720 : usage="a1 {real}", type_of_var=real_t, &
2721 9158 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2722 9158 : CALL section_add_keyword(section, keyword)
2723 9158 : CALL keyword_release(keyword)
2724 :
2725 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
2726 : description="Defines the a2 parameter of GAL19 potential", &
2727 : usage="a2 {real}", type_of_var=real_t, &
2728 9158 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2729 9158 : CALL section_add_keyword(section, keyword)
2730 9158 : CALL keyword_release(keyword)
2731 :
2732 : CALL keyword_create(keyword, __LOCATION__, name="a3", &
2733 : description="Defines the a3 parameter of GAL19 potential", &
2734 : usage="a3 {real}", type_of_var=real_t, &
2735 9158 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2736 9158 : CALL section_add_keyword(section, keyword)
2737 9158 : CALL keyword_release(keyword)
2738 :
2739 : CALL keyword_create(keyword, __LOCATION__, name="a4", &
2740 : description="Defines the a4 parameter of GAL19 potential", &
2741 : usage="a4 {real}", type_of_var=real_t, &
2742 9158 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2743 9158 : CALL section_add_keyword(section, keyword)
2744 9158 : CALL keyword_release(keyword)
2745 :
2746 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2747 : description="Defines the A parameter of GAL19 potential", &
2748 : usage="A {real}", type_of_var=real_t, &
2749 9158 : default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2750 9158 : CALL section_add_keyword(section, keyword)
2751 9158 : CALL keyword_release(keyword)
2752 :
2753 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2754 : description="Defines the B parameter of GAL19 potential", &
2755 : usage="B {real}", type_of_var=real_t, &
2756 9158 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2757 9158 : CALL section_add_keyword(section, keyword)
2758 9158 : CALL keyword_release(keyword)
2759 :
2760 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2761 : description="Defines the C parameter of GAL19 potential", &
2762 : usage="C {real}", type_of_var=real_t, &
2763 9158 : default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2764 9158 : CALL section_add_keyword(section, keyword)
2765 9158 : CALL keyword_release(keyword)
2766 :
2767 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2768 : description="Defines the cutoff parameter of GAL19 potential", &
2769 : usage="RCUT {real}", type_of_var=real_t, &
2770 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2771 : unit_str="angstrom"), &
2772 9158 : n_var=1, unit_str="angstrom")
2773 9158 : CALL section_add_keyword(section, keyword)
2774 9158 : CALL keyword_release(keyword)
2775 : CALL keyword_create(keyword, __LOCATION__, name="Fit_express", &
2776 : description="Demands the particular output needed to a least square fit", &
2777 : usage="Fit_express TRUE", &
2778 9158 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2779 9158 : CALL section_add_keyword(section, keyword)
2780 9158 : CALL keyword_release(keyword)
2781 9158 : CALL create_GCN_section(subsection)
2782 9158 : CALL section_add_subsection(section, subsection)
2783 9158 : CALL section_release(subsection)
2784 :
2785 9158 : END SUBROUTINE create_Gal_section
2786 :
2787 : ! **************************************************************************************************
2788 : !> \brief This section specifies the input parameters for GAL21
2789 : !> potential type
2790 : !> (??)
2791 : !> \param section ...
2792 : ! **************************************************************************************************
2793 9158 : SUBROUTINE create_Gal21_section(section)
2794 : TYPE(section_type), POINTER :: section
2795 :
2796 : TYPE(keyword_type), POINTER :: keyword
2797 : TYPE(section_type), POINTER :: subsection
2798 :
2799 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2800 : CALL section_create(section, __LOCATION__, name="GAL21", &
2801 : description="Implementation of the GAL21 forcefield, see associated paper", &
2802 18316 : citations=(/Clabaut2021/), n_keywords=1, n_subsections=1, repeats=.TRUE.)
2803 :
2804 9158 : NULLIFY (keyword, subsection)
2805 :
2806 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2807 : description="Defines the atomic kind involved in the nonbond potential", &
2808 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2809 9158 : n_var=2)
2810 9158 : CALL section_add_keyword(section, keyword)
2811 9158 : CALL keyword_release(keyword)
2812 :
2813 : CALL keyword_create(keyword, __LOCATION__, name="METALS", &
2814 : description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2815 : usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2816 9158 : n_var=2)
2817 9158 : CALL section_add_keyword(section, keyword)
2818 9158 : CALL keyword_release(keyword)
2819 :
2820 : CALL keyword_create(keyword, __LOCATION__, name="epsilon", &
2821 : description="Defines the epsilon parameter of GAL21 potential", &
2822 : usage="epsilon {real} {real} {real}", type_of_var=real_t, &
2823 9158 : n_var=3, unit_str="kcalmol")
2824 9158 : CALL section_add_keyword(section, keyword)
2825 9158 : CALL keyword_release(keyword)
2826 :
2827 : CALL keyword_create(keyword, __LOCATION__, name="bxy", &
2828 : description="Defines the b perpendicular parameter of GAL21 potential", &
2829 : usage="bxy {real} {real}", type_of_var=real_t, &
2830 9158 : n_var=2, unit_str="angstrom^-2")
2831 9158 : CALL section_add_keyword(section, keyword)
2832 9158 : CALL keyword_release(keyword)
2833 :
2834 : CALL keyword_create(keyword, __LOCATION__, name="bz", &
2835 : description="Defines the b parallel parameter of GAL21 potential", &
2836 : usage="bz {real} {real}", type_of_var=real_t, &
2837 9158 : n_var=2, unit_str="angstrom^-2")
2838 9158 : CALL section_add_keyword(section, keyword)
2839 9158 : CALL keyword_release(keyword)
2840 :
2841 : CALL keyword_create(keyword, __LOCATION__, name="r", &
2842 : description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2843 : "This is the only parameter that is shared between the two section of "// &
2844 : "the forcefield in the case of two metals (alloy). "// &
2845 : "If one metal only is present, a second number should be given but won't be read", &
2846 9158 : usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2847 9158 : CALL section_add_keyword(section, keyword)
2848 9158 : CALL keyword_release(keyword)
2849 :
2850 : CALL keyword_create(keyword, __LOCATION__, name="a1", &
2851 : description="Defines the a1 parameter of GAL21 potential", &
2852 : usage="a1 {real} {real} {real}", type_of_var=real_t, &
2853 9158 : n_var=3, unit_str="kcalmol")
2854 9158 : CALL section_add_keyword(section, keyword)
2855 9158 : CALL keyword_release(keyword)
2856 :
2857 : CALL keyword_create(keyword, __LOCATION__, name="a2", &
2858 : description="Defines the a2 parameter of GAL21 potential", &
2859 : usage="a2 {real} {real} {real}", type_of_var=real_t, &
2860 9158 : n_var=3, unit_str="kcalmol")
2861 9158 : CALL section_add_keyword(section, keyword)
2862 9158 : CALL keyword_release(keyword)
2863 :
2864 : CALL keyword_create(keyword, __LOCATION__, name="a3", &
2865 : description="Defines the a3 parameter of GAL21 potential", &
2866 : usage="a3 {real} {real} {real}", type_of_var=real_t, &
2867 9158 : n_var=3, unit_str="kcalmol")
2868 9158 : CALL section_add_keyword(section, keyword)
2869 9158 : CALL keyword_release(keyword)
2870 :
2871 : CALL keyword_create(keyword, __LOCATION__, name="a4", &
2872 : description="Defines the a4 parameter of GAL21 potential", &
2873 : usage="a4 {real} {real} {real}", type_of_var=real_t, &
2874 9158 : n_var=3, unit_str="kcalmol")
2875 9158 : CALL section_add_keyword(section, keyword)
2876 9158 : CALL keyword_release(keyword)
2877 :
2878 : CALL keyword_create(keyword, __LOCATION__, name="A", &
2879 : description="Defines the A parameter of GAL21 potential", &
2880 : usage="A {real} {real}", type_of_var=real_t, &
2881 9158 : n_var=2, unit_str="kcalmol")
2882 9158 : CALL section_add_keyword(section, keyword)
2883 9158 : CALL keyword_release(keyword)
2884 :
2885 : CALL keyword_create(keyword, __LOCATION__, name="B", &
2886 : description="Defines the B parameter of GAL21 potential", &
2887 : usage="B {real} {real}", type_of_var=real_t, &
2888 9158 : n_var=2, unit_str="angstrom^-1")
2889 9158 : CALL section_add_keyword(section, keyword)
2890 9158 : CALL keyword_release(keyword)
2891 :
2892 : CALL keyword_create(keyword, __LOCATION__, name="C", &
2893 : description="Defines the C parameter of GAL21 potential", &
2894 : usage="C {real}", type_of_var=real_t, &
2895 9158 : n_var=1, unit_str="angstrom^6*kcalmol")
2896 9158 : CALL section_add_keyword(section, keyword)
2897 9158 : CALL keyword_release(keyword)
2898 :
2899 : CALL keyword_create(keyword, __LOCATION__, name="AH", &
2900 : description="Defines the AH parameter of GAL21 potential", &
2901 : usage="AH {real} {real}", type_of_var=real_t, &
2902 9158 : n_var=2, unit_str="kcalmol")
2903 9158 : CALL section_add_keyword(section, keyword)
2904 9158 : CALL keyword_release(keyword)
2905 :
2906 : CALL keyword_create(keyword, __LOCATION__, name="BH", &
2907 : description="Defines the BH parameter of GAL21 potential", &
2908 : usage="BH {real} {real}", type_of_var=real_t, &
2909 9158 : n_var=2, unit_str="angstrom^-1")
2910 9158 : CALL section_add_keyword(section, keyword)
2911 9158 : CALL keyword_release(keyword)
2912 :
2913 : CALL keyword_create(keyword, __LOCATION__, name="RCUT", &
2914 : description="Defines the cutoff parameter of GAL21 potential", &
2915 : usage="RCUT {real}", type_of_var=real_t, &
2916 : default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2917 : unit_str="angstrom"), &
2918 9158 : n_var=1, unit_str="angstrom")
2919 9158 : CALL section_add_keyword(section, keyword)
2920 9158 : CALL keyword_release(keyword)
2921 :
2922 : CALL keyword_create(keyword, __LOCATION__, name="Fit_express", &
2923 : description="Demands the particular output needed to a least square fit", &
2924 : usage="Fit_express TRUE", &
2925 9158 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
2926 9158 : CALL section_add_keyword(section, keyword)
2927 9158 : CALL keyword_release(keyword)
2928 :
2929 9158 : CALL create_GCN_section(subsection)
2930 9158 : CALL section_add_subsection(section, subsection)
2931 9158 : CALL section_release(subsection)
2932 :
2933 9158 : END SUBROUTINE create_Gal21_section
2934 :
2935 : ! **************************************************************************************************
2936 : !> \brief This section specifies the input parameters for TABPOT potential type
2937 : !> \param section the section to create
2938 : !> \author teo, Alex Mironenko, Da Teng
2939 : ! **************************************************************************************************
2940 9158 : SUBROUTINE create_TABPOT_section(section)
2941 :
2942 : TYPE(section_type), POINTER :: section
2943 :
2944 : TYPE(keyword_type), POINTER :: keyword
2945 :
2946 9158 : CPASSERT(.NOT. ASSOCIATED(section))
2947 :
2948 : CALL section_create(section, __LOCATION__, name="TABPOT", &
2949 : description="This section specifies the input parameters for TABPOT potential type.", &
2950 9158 : n_keywords=1, n_subsections=0, repeats=.TRUE.)
2951 :
2952 9158 : NULLIFY (keyword)
2953 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
2954 : description="Defines the atomic kind involved", &
2955 : usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2956 9158 : n_var=2)
2957 9158 : CALL section_add_keyword(section, keyword)
2958 9158 : CALL keyword_release(keyword)
2959 :
2960 : CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", &
2961 : variants=(/"PARMFILE"/), &
2962 : description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2963 : "File structure: the third line of the potential file contains a title. "// &
2964 : "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2965 : "Follow "// &
2966 : "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2967 18316 : usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2968 9158 : CALL section_add_keyword(section, keyword)
2969 9158 : CALL keyword_release(keyword)
2970 :
2971 9158 : END SUBROUTINE create_TABPOT_section
2972 :
2973 : ! **************************************************************************************************
2974 : !> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2975 : !> potential type
2976 : !> (??)
2977 : !> \param section ...
2978 : ! **************************************************************************************************
2979 18316 : SUBROUTINE create_GCN_section(section)
2980 : TYPE(section_type), POINTER :: section
2981 :
2982 : TYPE(keyword_type), POINTER :: keyword
2983 :
2984 18316 : CPASSERT(.NOT. ASSOCIATED(section))
2985 : CALL section_create(section, __LOCATION__, name="GCN", &
2986 : description="Allow to specify the generalized coordination number of the atoms. "// &
2987 : "Those numbers msust be generated by another program ", &
2988 18316 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
2989 :
2990 18316 : NULLIFY (keyword)
2991 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
2992 : description="Value of the GCN for the individual atom. Order MUST reflect"// &
2993 : " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", &
2994 18316 : default_r_val=0.0_dp, type_of_var=real_t)
2995 18316 : CALL section_add_keyword(section, keyword)
2996 18316 : CALL keyword_release(keyword)
2997 :
2998 18316 : END SUBROUTINE create_GCN_section
2999 :
3000 : ! **************************************************************************************************
3001 : !> \brief creates the input section for the qs part
3002 : !> \param print_key ...
3003 : !> \param label ...
3004 : !> \param print_level ...
3005 : !> \author teo
3006 : ! **************************************************************************************************
3007 100962 : SUBROUTINE create_dipoles_section(print_key, label, print_level)
3008 : TYPE(section_type), POINTER :: print_key
3009 : CHARACTER(LEN=*), INTENT(IN) :: label
3010 : INTEGER, INTENT(IN) :: print_level
3011 :
3012 : TYPE(keyword_type), POINTER :: keyword
3013 :
3014 100962 : CPASSERT(.NOT. ASSOCIATED(print_key))
3015 : CALL cp_print_key_section_create(print_key, __LOCATION__, name=TRIM(label), &
3016 : description="Section controlling the calculation of "//TRIM(label)//"."// &
3017 : " Note that the result in the periodic case might be defined modulo a certain period,"// &
3018 : " determined by the lattice vectors. During MD, this can lead to jumps.", &
3019 100962 : print_level=print_level, filename="__STD_OUT__")
3020 :
3021 100962 : NULLIFY (keyword)
3022 : CALL keyword_create(keyword, __LOCATION__, &
3023 : name="PERIODIC", &
3024 : description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// &
3025 : "The latter normally requires that the CELL is periodic NONE.", &
3026 : usage="PERIODIC {logical}", &
3027 : repeats=.FALSE., &
3028 : n_var=1, &
3029 100962 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
3030 100962 : CALL section_add_keyword(print_key, keyword)
3031 100962 : CALL keyword_release(keyword)
3032 :
3033 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
3034 : variants=s2a("REF"), &
3035 : description="Define the reference point for the calculation of the electrostatic moment.", &
3036 : usage="REFERENCE COM", &
3037 : enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
3038 : enum_desc=s2a("Use Center of Mass", &
3039 : "Use Center of Atomic Charges", &
3040 : "Use User Defined Point (Keyword:REF_POINT)", &
3041 : "Use Origin of Coordinate System"), &
3042 : enum_i_vals=(/use_mom_ref_com, &
3043 : use_mom_ref_coac, &
3044 : use_mom_ref_user, &
3045 : use_mom_ref_zero/), &
3046 100962 : default_i_val=use_mom_ref_zero)
3047 100962 : CALL section_add_keyword(print_key, keyword)
3048 100962 : CALL keyword_release(keyword)
3049 :
3050 : CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", &
3051 : variants=s2a("REF_POINT"), &
3052 : description="Fixed reference point for the calculations of the electrostatic moment.", &
3053 : usage="REFERENCE_POINT x y z", &
3054 : repeats=.FALSE., &
3055 : n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
3056 : type_of_var=real_t, &
3057 100962 : unit_str='bohr')
3058 100962 : CALL section_add_keyword(print_key, keyword)
3059 100962 : CALL keyword_release(keyword)
3060 100962 : END SUBROUTINE create_dipoles_section
3061 :
3062 : END MODULE input_cp2k_mm
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