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input_cp2k_mm.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief creates the mm section of the input
10 !> \note
11 !> moved out of input_cp2k
12 !> \par History
13 !> 04.2004 created
14 !> \author fawzi
15 ! **************************************************************************************************
16 MODULE input_cp2k_mm
17  USE bibliography, ONLY: &
18  batzner2022, clabaut2020, clabaut2021, devynck2012, dick1958, foiles1986, mitchell1993, &
19  musaelian2023, quip_ref, siepmann1995, tersoff1988, tosi1964a, tosi1964b, wang2018, &
20  yamada2000, zeng2023
21  USE cp_output_handling, ONLY: cp_print_key_section_create,&
22  debug_print_level,&
23  high_print_level,&
24  low_print_level,&
25  medium_print_level,&
26  silent_print_level
27  USE cp_units, ONLY: cp_unit_to_cp2k
28  USE force_field_kind_types, ONLY: &
29  do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, &
30  do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, &
31  do_ff_opls, do_ff_quartic, do_ff_undef
32  USE input_constants, ONLY: use_mom_ref_coac,&
33  use_mom_ref_com,&
34  use_mom_ref_user,&
35  use_mom_ref_zero
36  USE input_cp2k_field, ONLY: create_per_efield_section
37  USE input_cp2k_poisson, ONLY: create_poisson_section
38  USE input_keyword_types, ONLY: keyword_create,&
39  keyword_release,&
40  keyword_type
41  USE input_section_types, ONLY: section_add_keyword,&
42  section_add_subsection,&
43  section_create,&
44  section_release,&
45  section_type
46  USE input_val_types, ONLY: char_t,&
47  integer_t,&
48  lchar_t,&
49  real_t
50  USE kinds, ONLY: default_string_length,&
51  dp
52  USE string_utilities, ONLY: newline,&
53  s2a
54 #include "./base/base_uses.f90"
55 
56  IMPLICIT NONE
57  PRIVATE
58 
59  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
60  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm'
61 
62  PUBLIC :: create_mm_section, create_dipoles_section
63  PUBLIC :: create_nonbonded14_section, create_lj_section, create_williams_section, &
64  create_goodwin_section, &
65  create_genpot_section, create_tabpot_section, create_neighbor_lists_section
66  PUBLIC :: create_charge_section
67 !***
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  SUBROUTINE create_mm_section(section)
76  TYPE(section_type), POINTER :: section
77 
78  TYPE(section_type), POINTER :: subsection
79 
80  cpassert(.NOT. ASSOCIATED(section))
81  CALL section_create(section, __location__, name="mm", &
82  description="This section contains all information to run a MM calculation.", &
83  n_keywords=5, n_subsections=0, repeats=.false.)
84 
85  NULLIFY (subsection)
86 
87  CALL create_forcefield_section(subsection)
88  CALL section_add_subsection(section, subsection)
89  CALL section_release(subsection)
90 
91  CALL create_neighbor_lists_section(subsection)
92  CALL section_add_subsection(section, subsection)
93  CALL section_release(subsection)
94 
95  CALL create_poisson_section(subsection)
96  CALL section_add_subsection(section, subsection)
97  CALL section_release(subsection)
98 
99  CALL create_per_efield_section(subsection)
100  CALL section_add_subsection(section, subsection)
101  CALL section_release(subsection)
102 
103  CALL create_print_mm_section(subsection)
104  CALL section_add_subsection(section, subsection)
105  CALL section_release(subsection)
106 
107  END SUBROUTINE create_mm_section
108 
109 ! **************************************************************************************************
110 !> \brief Create the print mm section
111 !> \param section the section to create
112 !> \author teo
113 ! **************************************************************************************************
114  SUBROUTINE create_print_mm_section(section)
115  TYPE(section_type), POINTER :: section
116 
117  TYPE(keyword_type), POINTER :: keyword
118  TYPE(section_type), POINTER :: print_key
119 
120  cpassert(.NOT. ASSOCIATED(section))
121  CALL section_create(section, __location__, name="print", &
122  description="Section of possible print options in MM code.", &
123  n_keywords=0, n_subsections=1, repeats=.false.)
124 
125  NULLIFY (print_key, keyword)
126 
127  CALL cp_print_key_section_create(print_key, __location__, "DERIVATIVES", &
128  description="Controls the printing of derivatives.", &
129  print_level=high_print_level, filename="__STD_OUT__")
130  CALL section_add_subsection(section, print_key)
131  CALL section_release(print_key)
132 
133  CALL cp_print_key_section_create(print_key, __location__, "EWALD_INFO", &
134  description="Controls the printing of Ewald energy components during the "// &
135  "evaluation of the electrostatics.", &
136  print_level=high_print_level, filename="__STD_OUT__")
137  CALL section_add_subsection(section, print_key)
138  CALL section_release(print_key)
139 
140  CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level)
141  CALL section_add_subsection(section, print_key)
142  CALL section_release(print_key)
143 
144  CALL cp_print_key_section_create(print_key, __location__, "NEIGHBOR_LISTS", &
145  description="Activates the printing of the neighbor lists.", &
146  print_level=high_print_level, filename="", unit_str="angstrom")
147  CALL section_add_subsection(section, print_key)
148  CALL section_release(print_key)
149 
150  CALL cp_print_key_section_create(print_key, __location__, "ITER_INFO", &
151  description="Activates the printing of iteration info during the self-consistent "// &
152  "calculation of a polarizable forcefield.", &
153  print_level=medium_print_level, filename="__STD_OUT__")
154  CALL section_add_subsection(section, print_key)
155  CALL section_release(print_key)
156 
157  CALL cp_print_key_section_create(print_key, __location__, "SUBCELL", &
158  description="Activates the printing of the subcells used for the "// &
159  "generation of neighbor lists.", &
160  print_level=high_print_level, filename="__STD_OUT__")
161  CALL section_add_subsection(section, print_key)
162  CALL section_release(print_key)
163 
164  CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_BANNER", &
165  description="Controls the printing of the banner of the MM program", &
166  print_level=silent_print_level, filename="__STD_OUT__")
167  CALL section_add_subsection(section, print_key)
168  CALL section_release(print_key)
169 
170  CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
171  description="Controls the printing of information regarding the run.", &
172  print_level=low_print_level, filename="__STD_OUT__")
173  CALL section_add_subsection(section, print_key)
174  CALL section_release(print_key)
175 
176  CALL cp_print_key_section_create(print_key, __location__, "FF_PARAMETER_FILE", description= &
177  "Controls the printing of Force Field parameter file", &
178  print_level=debug_print_level + 1, filename="", common_iter_levels=2)
179  CALL section_add_subsection(section, print_key)
180  CALL section_release(print_key)
181 
182  CALL cp_print_key_section_create(print_key, __location__, "FF_INFO", description= &
183  "Controls the printing of information in the forcefield settings", &
184  print_level=high_print_level, filename="__STD_OUT__")
185 
186  CALL keyword_create(keyword, __location__, name="spline_info", &
187  description="if the printkey is active prints information regarding the splines"// &
188  " used in the nonbonded interactions", &
189  default_l_val=.true., lone_keyword_l_val=.true.)
190  CALL section_add_keyword(print_key, keyword)
191  CALL keyword_release(keyword)
192 
193  CALL keyword_create(keyword, __location__, name="spline_data", &
194  description="if the printkey is active prints on separated files the splined function"// &
195  " together with the reference one. Useful to check the spline behavior.", &
196  default_l_val=.false., lone_keyword_l_val=.true.)
197  CALL section_add_keyword(print_key, keyword)
198  CALL keyword_release(keyword)
199 
200  CALL section_add_subsection(section, print_key)
201  CALL section_release(print_key)
202 
203  END SUBROUTINE create_print_mm_section
204 
205 ! **************************************************************************************************
206 !> \brief Create the forcefield section. This section is useful to set up the
207 !> proper force_field for FIST calculations
208 !> \param section the section to create
209 !> \author teo
210 ! **************************************************************************************************
211  SUBROUTINE create_forcefield_section(section)
212  TYPE(section_type), POINTER :: section
213 
214  TYPE(keyword_type), POINTER :: keyword
215  TYPE(section_type), POINTER :: subsection
216 
217  cpassert(.NOT. ASSOCIATED(section))
218  CALL section_create(section, __location__, name="FORCEFIELD", &
219  description="Section specifying information regarding how to set up properly"// &
220  " a force_field for the classical calculations.", &
221  n_keywords=2, n_subsections=2, repeats=.false.)
222 
223  NULLIFY (subsection, keyword)
224 
225  CALL keyword_create( &
226  keyword, __location__, name="PARMTYPE", &
227  description="Define the kind of torsion potential", &
228  usage="PARMTYPE {OFF,CHM,G87,G96}", &
229  enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), &
230  enum_desc=s2a("Provides force field parameters through the input file", &
231  "Provides force field parameters through an external file with CHARMM format", &
232  "Provides force field parameters through an external file with GROMOS 87 format", &
233  "Provides force field parameters through an external file with GROMOS 96 format", &
234  "Provides force field parameters through an external file with AMBER format (from v.8 on)"), &
235  enum_i_vals=(/do_ff_undef, &
236  do_ff_charmm, &
237  do_ff_g87, &
238  do_ff_g96, &
239  do_ff_amber/), &
240  default_i_val=do_ff_undef)
241  CALL section_add_keyword(section, keyword)
242  CALL keyword_release(keyword)
243 
244  CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
245  description="Specifies the filename that contains the parameters of the FF.", &
246  usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t)
247  CALL section_add_keyword(section, keyword)
248  CALL keyword_release(keyword)
249 
250  CALL keyword_create(keyword, __location__, name="VDW_SCALE14", &
251  description="Scaling factor for the VDW 1-4 ", &
252  usage="VDW_SCALE14 1.0", default_r_val=1.0_dp)
253  CALL section_add_keyword(section, keyword)
254  CALL keyword_release(keyword)
255 
256  CALL keyword_create(keyword, __location__, name="EI_SCALE14", &
257  description="Scaling factor for the electrostatics 1-4 ", &
258  usage="EI_SCALE14 1.0", default_r_val=0.0_dp)
259  CALL section_add_keyword(section, keyword)
260  CALL keyword_release(keyword)
261 
262  CALL keyword_create(keyword, __location__, name="SHIFT_CUTOFF", &
263  description="Add a constant energy shift to the real-space "// &
264  "non-bonding interactions (both Van der Waals and "// &
265  "electrostatic) such that the energy at the cutoff radius is "// &
266  "zero. This makes the non-bonding interactions continuous at "// &
267  "the cutoff.", &
268  usage="SHIFT_CUTOFF <LOGICAL>", default_l_val=.true.)
269  CALL section_add_keyword(section, keyword)
270  CALL keyword_release(keyword)
271 
272  CALL keyword_create(keyword, __location__, name="DO_NONBONDED", &
273  description="Controls the computation of all the real-space "// &
274  "(short-range) nonbonded interactions. This also "// &
275  "includes the real-space corrections for excluded "// &
276  "or scaled 1-2, 1-3 and 1-4 interactions. When set "// &
277  "to F, the neighborlists are not created and all "// &
278  "interactions that depend on them are not computed.", &
279  usage="DO_NONBONDED T", default_l_val=.true., lone_keyword_l_val=.true.)
280  CALL section_add_keyword(section, keyword)
281  CALL keyword_release(keyword)
282 
283  CALL keyword_create(keyword, __location__, name="DO_ELECTROSTATICS", &
284  description="Controls the computation of all the real-space "// &
285  "(short-range) electrostatics interactions. This does not "// &
286  "affect the QM/MM electrostatic coupling when turned off.", &
287  usage="DO_ELECTROSTATICS T", default_l_val=.true., lone_keyword_l_val=.true.)
288  CALL section_add_keyword(section, keyword)
289  CALL keyword_release(keyword)
290 
291  CALL keyword_create(keyword, __location__, name="IGNORE_MISSING_CRITICAL_PARAMS", &
292  description="Do not abort when critical force-field parameters "// &
293  "are missing. CP2K will run as if the terms containing the "// &
294  "missing parameters are zero.", &
295  usage="IGNORE_MISSING_BOND_PARAMS T", default_l_val=.false., &
296  lone_keyword_l_val=.true.)
297  CALL section_add_keyword(section, keyword)
298  CALL keyword_release(keyword)
299 
300  CALL keyword_create(keyword, __location__, name="MULTIPLE_POTENTIAL", &
301  description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// &
302  " sum of different kinds of potential. Useful for piecewise defined potentials.", &
303  usage="MULTIPLE_POTENTIAL T", default_l_val=.false., lone_keyword_l_val=.true.)
304  CALL section_add_keyword(section, keyword)
305  CALL keyword_release(keyword)
306  !Universal scattering potential at very short distances
307  CALL keyword_create(keyword, __location__, name="ZBL_SCATTERING", &
308  description="A short range repulsive potential is added, to simulate "// &
309  "collisions and scattering.", &
310  usage="ZBL_SCATTERING T", default_l_val=.false., lone_keyword_l_val=.true.)
311  CALL section_add_keyword(section, keyword)
312  CALL keyword_release(keyword)
313 
314  !
315  ! subsections
316  !
317  CALL create_spline_section(subsection)
318  CALL section_add_subsection(section, subsection)
319  CALL section_release(subsection)
320 
321  CALL create_nonbonded_section(subsection)
322  CALL section_add_subsection(section, subsection)
323  CALL section_release(subsection)
324 
325  CALL create_nonbonded14_section(subsection)
326  CALL section_add_subsection(section, subsection)
327  CALL section_release(subsection)
328 
329  CALL create_charge_section(subsection)
330  CALL section_add_subsection(section, subsection)
331  CALL section_release(subsection)
332 
333  CALL create_charges_section(subsection)
334  CALL section_add_subsection(section, subsection)
335  CALL section_release(subsection)
336 
337  CALL create_shell_section(subsection)
338  CALL section_add_subsection(section, subsection)
339  CALL section_release(subsection)
340 
341  CALL create_bond_section(subsection, "BOND")
342  CALL section_add_subsection(section, subsection)
343  CALL section_release(subsection)
344 
345  CALL create_bend_section(subsection)
346  CALL section_add_subsection(section, subsection)
347  CALL section_release(subsection)
348 
349  CALL create_torsion_section(subsection)
350  CALL section_add_subsection(section, subsection)
351  CALL section_release(subsection)
352 
353  CALL create_improper_section(subsection)
354  CALL section_add_subsection(section, subsection)
355  CALL section_release(subsection)
356 
357  CALL create_opbend_section(subsection)
358  CALL section_add_subsection(section, subsection)
359  CALL section_release(subsection)
360 
361  CALL create_dipole_section(subsection)
362  CALL section_add_subsection(section, subsection)
363  CALL section_release(subsection)
364 
365  CALL create_quadrupole_section(subsection)
366  CALL section_add_subsection(section, subsection)
367  CALL section_release(subsection)
368 
369  END SUBROUTINE create_forcefield_section
370 
371 ! **************************************************************************************************
372 !> \brief This section specifies the parameters for the splines
373 !> \param section the section to create
374 !> \author teo
375 ! **************************************************************************************************
376  SUBROUTINE create_spline_section(section)
377  TYPE(section_type), POINTER :: section
378 
379  TYPE(keyword_type), POINTER :: keyword
380 
381  cpassert(.NOT. ASSOCIATED(section))
382  CALL section_create(section, __location__, name="SPLINE", &
383  description="specifies parameters to set up the splines used in the"// &
384  " nonboned interactions (both pair body potential and many body potential)", &
385  n_keywords=1, n_subsections=0, repeats=.true.)
386 
387  NULLIFY (keyword)
388 
389  CALL keyword_create(keyword, __location__, name="R0_NB", &
390  description="Specify the minimum value of the distance interval "// &
391  "that brackets the value of emax_spline.", &
392  usage="R0_NB <REAL>", default_r_val=cp_unit_to_cp2k(value=0.9_dp, &
393  unit_str="bohr"), &
394  unit_str="angstrom")
395  CALL section_add_keyword(section, keyword)
396  CALL keyword_release(keyword)
397 
398  CALL keyword_create(keyword, __location__, name="RCUT_NB", &
399  description="Cutoff radius for nonbonded interactions. This value overrides"// &
400  " the value specified in the potential definition and is global for all potentials.", &
401  usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, &
402  unit_str="angstrom"), &
403  unit_str="angstrom")
404  CALL section_add_keyword(section, keyword)
405  CALL keyword_release(keyword)
406 
407  CALL keyword_create(keyword, __location__, name="EMAX_SPLINE", &
408  description="Specify the maximum value of the potential up to which"// &
409  " splines will be constructed", &
410  usage="EMAX_SPLINE <REAL>", &
411  default_r_val=0.5_dp, unit_str="hartree")
412  CALL section_add_keyword(section, keyword)
413  CALL keyword_release(keyword)
414 
415  CALL keyword_create(keyword, __location__, name="EMAX_ACCURACY", &
416  description="Specify the maximum value of energy used to check the accuracy"// &
417  " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// &
418  " generally do not satisfy the requested accuracy", &
419  usage="EMAX_ACCURACY <REAL>", default_r_val=0.02_dp, unit_str="hartree")
420  CALL section_add_keyword(section, keyword)
421  CALL keyword_release(keyword)
422 
423  CALL keyword_create(keyword, __location__, name="EPS_SPLINE", &
424  description="Specify the threshold for the choice of the number of"// &
425  " points used in the splines (comparing the splined value with the"// &
426  " analytically evaluated one)", &
427  usage="EPS_SPLINE <REAL>", default_r_val=1.0e-7_dp, unit_str="hartree")
428  CALL section_add_keyword(section, keyword)
429  CALL keyword_release(keyword)
430 
431  CALL keyword_create( &
432  keyword, __location__, name="NPOINTS", &
433  description="Override the default search for an accurate spline by specifying a fixed number of spline points.", &
434  usage="NPOINTS 1024", default_i_val=-1)
435  CALL section_add_keyword(section, keyword)
436  CALL keyword_release(keyword)
437 
438  CALL keyword_create(keyword, __location__, name="UNIQUE_SPLINE", &
439  description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// &
440  " of different optimal splines for each kind of potential", &
441  usage="UNIQUE_SPLINE <LOGICAL>", lone_keyword_l_val=.true., default_l_val=.false.)
442  CALL section_add_keyword(section, keyword)
443  CALL keyword_release(keyword)
444 
445  END SUBROUTINE create_spline_section
446 
447 ! **************************************************************************************************
448 !> \brief This section specifies the torsion of the MM atoms
449 !> \param section the section to create
450 !> \author teo
451 ! **************************************************************************************************
452  SUBROUTINE create_torsion_section(section)
453  TYPE(section_type), POINTER :: section
454 
455  TYPE(keyword_type), POINTER :: keyword
456 
457  cpassert(.NOT. ASSOCIATED(section))
458  CALL section_create(section, __location__, name="TORSION", &
459  description="Specifies the torsion potential of the MM system.", &
460  n_keywords=1, n_subsections=0, repeats=.true.)
461 
462  NULLIFY (keyword)
463  CALL keyword_create(keyword, __location__, name="ATOMS", &
464  description="Defines the atomic kinds involved in the tors.", &
465  usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
466  n_var=4)
467  CALL section_add_keyword(section, keyword)
468  CALL keyword_release(keyword)
469 
470  CALL keyword_create(keyword, __location__, name="KIND", &
471  description="Define the kind of torsion potential", &
472  usage="KIND CHARMM", &
473  enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), &
474  enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
475  "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
476  "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
477  "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", &
478  "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), &
479  enum_i_vals=(/do_ff_charmm, &
480  do_ff_g87, &
481  do_ff_g96, &
482  do_ff_amber, &
483  do_ff_opls/), &
484  default_i_val=do_ff_charmm)
485  CALL section_add_keyword(section, keyword)
486  CALL keyword_release(keyword)
487 
488  CALL keyword_create(keyword, __location__, name="K", &
489  description="Defines the force constant of the potential", &
490  usage="K {real}", type_of_var=real_t, &
491  n_var=1, unit_str="hartree")
492  CALL section_add_keyword(section, keyword)
493  CALL keyword_release(keyword)
494 
495  CALL keyword_create(keyword, __location__, name="PHI0", &
496  description="Defines the phase of the potential.", &
497  usage="PHI0 {real}", type_of_var=real_t, &
498  n_var=1, unit_str="rad", default_r_val=0.0_dp)
499  CALL section_add_keyword(section, keyword)
500  CALL keyword_release(keyword)
501 
502  CALL keyword_create(keyword, __location__, name="M", &
503  description="Defines the multiplicity of the potential.", &
504  usage="M {integer}", type_of_var=integer_t, &
505  n_var=1)
506  CALL section_add_keyword(section, keyword)
507  CALL keyword_release(keyword)
508 
509  END SUBROUTINE create_torsion_section
510 
511 ! **************************************************************************************************
512 !> \brief This section specifies the improper torsion of the MM atoms
513 !> \param section the section to create
514 !> \author louis vanduyfhuys
515 ! **************************************************************************************************
516  SUBROUTINE create_improper_section(section)
517  TYPE(section_type), POINTER :: section
518 
519  TYPE(keyword_type), POINTER :: keyword
520 
521  cpassert(.NOT. ASSOCIATED(section))
522  CALL section_create(section, __location__, name="IMPROPER", &
523  description="Specifies the improper torsion potential of the MM system.", &
524  n_keywords=1, n_subsections=0, repeats=.true.)
525 
526  NULLIFY (keyword)
527  CALL keyword_create(keyword, __location__, name="ATOMS", &
528  description="Defines the atomic kinds involved in the improper tors.", &
529  usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
530  n_var=4)
531  CALL section_add_keyword(section, keyword)
532  CALL keyword_release(keyword)
533 
534  CALL keyword_create(keyword, __location__, name="KIND", &
535  description="Define the kind of improper torsion potential", &
536  usage="KIND CHARMM", &
537  enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), &
538  enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", &
539  "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
540  "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
541  "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), &
542  enum_i_vals=(/do_ff_charmm, &
543  do_ff_g87, &
544  do_ff_g96, &
545  do_ff_harmonic/), &
546  default_i_val=do_ff_charmm)
547  CALL section_add_keyword(section, keyword)
548  CALL keyword_release(keyword)
549 
550  CALL keyword_create(keyword, __location__, name="K", &
551  description="Defines the force constant of the potential", &
552  usage="K {real}", type_of_var=real_t, &
553  n_var=1, unit_str="hartree*rad^-2")
554  CALL section_add_keyword(section, keyword)
555  CALL keyword_release(keyword)
556 
557  CALL keyword_create(keyword, __location__, name="PHI0", &
558  description="Defines the phase of the potential.", &
559  usage="PHI0 {real}", type_of_var=real_t, &
560  n_var=1, unit_str="rad")
561  CALL section_add_keyword(section, keyword)
562  CALL keyword_release(keyword)
563 
564  END SUBROUTINE create_improper_section
565 
566 ! **************************************************************************************************
567 !> \brief This section specifies the out of plane bend of the MM atoms
568 !> \param section the section to create
569 !> \author louis vanduyfhuys
570 ! **************************************************************************************************
571  SUBROUTINE create_opbend_section(section)
572  TYPE(section_type), POINTER :: section
573 
574  TYPE(keyword_type), POINTER :: keyword
575 
576  cpassert(.NOT. ASSOCIATED(section))
577  CALL section_create(section, __location__, name="OPBEND", &
578  description="Specifies the out of plane bend potential of the MM system."// &
579  " (Only defined for atom quadruples which are also defined as an improper"// &
580  " pattern in the topology.)", &
581  n_keywords=1, n_subsections=0, repeats=.true.)
582 
583  NULLIFY (keyword)
584  CALL keyword_create(keyword, __location__, name="ATOMS", &
585  description="Defines the atomic kinds involved in the opbend.", &
586  usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, &
587  n_var=4)
588  CALL section_add_keyword(section, keyword)
589  CALL keyword_release(keyword)
590 
591  CALL keyword_create(keyword, __location__, name="KIND", &
592  description="Define the kind of out of plane bend potential", &
593  usage="KIND HARMONIC", &
594  enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), &
595  enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", &
596  "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
597  "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", &
598  "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), &
599  enum_i_vals=(/do_ff_harmonic, &
600  do_ff_mm2, &
601  do_ff_mm3, &
602  do_ff_mm4/), &
603  default_i_val=do_ff_harmonic)
604  CALL section_add_keyword(section, keyword)
605  CALL keyword_release(keyword)
606 
607  CALL keyword_create(keyword, __location__, name="K", &
608  description="Defines the force constant of the potential", &
609  usage="K {real}", type_of_var=real_t, &
610  n_var=1, unit_str="hartree*rad^-2")
611  CALL section_add_keyword(section, keyword)
612  CALL keyword_release(keyword)
613 
614  CALL keyword_create(keyword, __location__, name="PHI0", &
615  description="Defines the phase of the potential.", &
616  usage="PHI0 {real}", type_of_var=real_t, &
617  n_var=1, unit_str="rad")
618  CALL section_add_keyword(section, keyword)
619  CALL keyword_release(keyword)
620 
621  END SUBROUTINE create_opbend_section
622 
623 ! **************************************************************************************************
624 !> \brief This section specifies the bend of the MM atoms
625 !> \param section the section to create
626 !> \author teo
627 ! **************************************************************************************************
628  SUBROUTINE create_bend_section(section)
629  TYPE(section_type), POINTER :: section
630 
631  TYPE(keyword_type), POINTER :: keyword
632  TYPE(section_type), POINTER :: subsection
633 
634  cpassert(.NOT. ASSOCIATED(section))
635  CALL section_create(section, __location__, name="BEND", &
636  description="Specifies the bend potential of the MM system.", &
637  n_keywords=11, n_subsections=1, repeats=.true.)
638 
639  NULLIFY (keyword, subsection)
640 
641  CALL keyword_create(keyword, __location__, name="ATOMS", &
642  description="Defines the atomic kinds involved in the bend.", &
643  usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, &
644  n_var=3)
645  CALL section_add_keyword(section, keyword)
646  CALL keyword_release(keyword)
647 
648  CALL keyword_create( &
649  keyword, __location__, name="KIND", &
650  description="Define the kind of bend potential", &
651  usage="KIND HARMONIC", &
652  enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", &
653  "LEGENDRE"), &
654  enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
655  "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
656  "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", &
657  "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", &
658  "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", &
659  "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", &
660  "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// &
661  " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", &
662  "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// &
663  " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// &
664  " KBS32*(R32-R032)*(THETA-THETA0)", &
665  "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), &
666  enum_i_vals=(/do_ff_harmonic, &
667  do_ff_charmm, &
668  do_ff_amber, &
669  do_ff_g87, &
670  do_ff_g96, &
671  do_ff_cubic, &
672  do_ff_mixed_bend_stretch, &
673  do_ff_mm3, &
674  do_ff_legendre/), &
675  default_i_val=do_ff_charmm)
676  CALL section_add_keyword(section, keyword)
677  CALL keyword_release(keyword)
678 
679  CALL keyword_create(keyword, __location__, name="K", &
680  description="Defines the force constant of the potential", &
681  usage="K {real}", type_of_var=real_t, &
682  n_var=1, unit_str="hartree*rad^-2")
683  CALL section_add_keyword(section, keyword)
684  CALL keyword_release(keyword)
685 
686  CALL keyword_create(keyword, __location__, name="CB", &
687  description="Defines the the cubic force constant of the bend", &
688  usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, &
689  n_var=1, unit_str="rad^-1")
690  CALL section_add_keyword(section, keyword)
691  CALL keyword_release(keyword)
692 
693  CALL keyword_create(keyword, __location__, name="R012", &
694  description="Mixed bend stretch parameter", &
695  usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
696  n_var=1, unit_str="bohr")
697  CALL section_add_keyword(section, keyword)
698  CALL keyword_release(keyword)
699  CALL keyword_create(keyword, __location__, name="R032", &
700  description="Mixed bend stretch parameter", &
701  usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
702  n_var=1, unit_str="bohr")
703  CALL section_add_keyword(section, keyword)
704  CALL keyword_release(keyword)
705  CALL keyword_create(keyword, __location__, name="KBS12", &
706  description="Mixed bend stretch parameter", &
707  usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
708  n_var=1, unit_str="hartree*bohr^-1*rad^-1")
709  CALL section_add_keyword(section, keyword)
710  CALL keyword_release(keyword)
711  CALL keyword_create(keyword, __location__, name="KBS32", &
712  description="Mixed bend stretch parameter", &
713  usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, &
714  n_var=1, unit_str="hartree*bohr^-1*rad^-1")
715  CALL section_add_keyword(section, keyword)
716  CALL keyword_release(keyword)
717  CALL keyword_create(keyword, __location__, name="KSS", &
718  description="Mixed bend stretch parameter", &
719  usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
720  n_var=1, unit_str="hartree*bohr^-2")
721  CALL section_add_keyword(section, keyword)
722  CALL keyword_release(keyword)
723 
724  CALL keyword_create(keyword, __location__, name="THETA0", &
725  description="Defines the equilibrium angle.", &
726  usage="THETA0 {real}", type_of_var=real_t, &
727  n_var=1, unit_str='rad')
728  CALL section_add_keyword(section, keyword)
729  CALL keyword_release(keyword)
730 
731  CALL keyword_create(keyword, __location__, name="LEGENDRE", &
732  description="Specifies the coefficients for the legendre"// &
733  " expansion of the bending potential."// &
734  " 'THETA0' and 'K' are not used, but need to be specified."// &
735  " Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", &
736  default_r_val=0.0d0, type_of_var=real_t, &
737  n_var=-1, unit_str="hartree")
738  CALL section_add_keyword(section, keyword)
739  CALL keyword_release(keyword)
740 
741  ! Create the Urey-Bradley section
742  CALL create_bond_section(subsection, "UB")
743  CALL section_add_subsection(section, subsection)
744  CALL section_release(subsection)
745 
746  END SUBROUTINE create_bend_section
747 
748 ! **************************************************************************************************
749 !> \brief This section specifies the bond of the MM atoms
750 !> \param section the section to create
751 !> \param label ...
752 !> \author teo
753 ! **************************************************************************************************
754  SUBROUTINE create_bond_section(section, label)
755  TYPE(section_type), POINTER :: section
756  CHARACTER(LEN=*), INTENT(IN) :: label
757 
758  CHARACTER(LEN=default_string_length) :: tag
759  TYPE(keyword_type), POINTER :: keyword
760 
761  cpassert(.NOT. ASSOCIATED(section))
762  NULLIFY (keyword)
763 
764  IF (trim(label) == "UB") THEN
765  tag = " Urey-Bradley "
766  CALL section_create(section, __location__, name=trim(label), &
767  description="Specifies the Urey-Bradley potential between the external atoms"// &
768  " defining the angle", &
769  n_keywords=1, n_subsections=0, repeats=.false.)
770 
771  ELSE
772  tag = " Bond "
773  CALL section_create(section, __location__, name=trim(label), &
774  description="Specifies the bond potential", &
775  n_keywords=1, n_subsections=0, repeats=.true.)
776 
777  CALL keyword_create(keyword, __location__, name="ATOMS", &
778  description="Defines the atomic kinds involved in the bond.", &
779  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
780  n_var=2)
781  CALL section_add_keyword(section, keyword)
782  CALL keyword_release(keyword)
783  END IF
784 
785  CALL keyword_create(keyword, __location__, name="KIND", &
786  description="Define the kind of"//trim(tag)//"potential.", &
787  usage="KIND HARMONIC", &
788  enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", &
789  "MORSE", "CUBIC", "FUES"), &
790  enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
791  "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
792  "Functional Form (CHARMM|AMBER): K*(R-R0)^2", &
793  "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", &
794  "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", &
795  "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", &
796  "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", &
797  "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", &
798  "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), &
799  enum_i_vals=(/do_ff_harmonic, &
800  do_ff_charmm, &
801  do_ff_amber, &
802  do_ff_g87, &
803  do_ff_g96, &
804  do_ff_quartic, &
805  do_ff_morse, &
806  do_ff_cubic, &
807  do_ff_fues/), &
808  default_i_val=do_ff_charmm)
809  CALL section_add_keyword(section, keyword)
810  CALL keyword_release(keyword)
811 
812  CALL keyword_create(keyword, __location__, name="K", &
813  description="Defines the force constant of the potential. "// &
814  "For MORSE potentials 2 numbers are expected. "// &
815  "For QUARTIC potentials 3 numbers are expected.", &
816  usage="K {real}", type_of_var=real_t, &
817  n_var=-1, unit_str="internal_cp2k")
818  CALL section_add_keyword(section, keyword)
819  CALL keyword_release(keyword)
820 
821  CALL keyword_create(keyword, __location__, name="CS", &
822  description="Defines the cubic stretch term.", &
823  usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, &
824  n_var=1, unit_str="bohr^-1")
825  CALL section_add_keyword(section, keyword)
826  CALL keyword_release(keyword)
827 
828  CALL keyword_create(keyword, __location__, name="R0", &
829  description="Defines the equilibrium distance.", &
830  usage="R0 {real}", type_of_var=real_t, &
831  n_var=1, unit_str="bohr")
832  CALL section_add_keyword(section, keyword)
833  CALL keyword_release(keyword)
834 
835  END SUBROUTINE create_bond_section
836 
837 ! **************************************************************************************************
838 !> \brief This section specifies the charge of the MM atoms
839 !> \param section the section to create
840 !> \author teo
841 ! **************************************************************************************************
842  SUBROUTINE create_charges_section(section)
843  TYPE(section_type), POINTER :: section
844 
845  TYPE(keyword_type), POINTER :: keyword
846 
847  cpassert(.NOT. ASSOCIATED(section))
848  CALL section_create(section, __location__, name="charges", &
849  description="Allow to specify an array of classical charges, thus avoiding the"// &
850  " packing and permitting the usage of different charges for same atomic types.", &
851  n_keywords=1, n_subsections=0, repeats=.false.)
852 
853  NULLIFY (keyword)
854  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
855  description="Value of the charge for the individual atom. Order MUST reflect"// &
856  " the one specified for the geometry.", repeats=.true., usage="{Real}", &
857  type_of_var=real_t)
858  CALL section_add_keyword(section, keyword)
859  CALL keyword_release(keyword)
860 
861  END SUBROUTINE create_charges_section
862 
863 ! **************************************************************************************************
864 !> \brief This section specifies the charge of the MM atoms
865 !> \param section the section to create
866 !> \author teo
867 ! **************************************************************************************************
868  SUBROUTINE create_charge_section(section)
869  TYPE(section_type), POINTER :: section
870 
871  TYPE(keyword_type), POINTER :: keyword
872 
873  cpassert(.NOT. ASSOCIATED(section))
874  CALL section_create(section, __location__, name="charge", &
875  description="This section specifies the charge of the MM atoms", &
876  n_keywords=1, n_subsections=0, repeats=.true.)
877 
878  NULLIFY (keyword)
879 
880  CALL keyword_create(keyword, __location__, name="ATOM", &
881  description="Defines the atomic kind of the charge.", &
882  usage="ATOM {KIND1}", type_of_var=char_t, &
883  n_var=1)
884  CALL section_add_keyword(section, keyword)
885  CALL keyword_release(keyword)
886 
887  CALL keyword_create(keyword, __location__, name="CHARGE", &
888  description="Defines the charge of the MM atom in electron charge unit.", &
889  usage="CHARGE {real}", type_of_var=real_t, &
890  n_var=1)
891  CALL section_add_keyword(section, keyword)
892  CALL keyword_release(keyword)
893 
894  END SUBROUTINE create_charge_section
895 
896 ! **************************************************************************************************
897 !> \brief This section specifies the isotropic polarizability of the MM atoms
898 !> \param section the section to create
899 !> \author Marcel Baer
900 ! **************************************************************************************************
901  SUBROUTINE create_quadrupole_section(section)
902  TYPE(section_type), POINTER :: section
903 
904  TYPE(keyword_type), POINTER :: keyword
905 
906  cpassert(.NOT. ASSOCIATED(section))
907  CALL section_create( &
908  section, __location__, name="QUADRUPOLE", &
909  description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// &
910  "Needs KEYWORD POL_SCF in POISSON secton", &
911  n_keywords=1, n_subsections=0, repeats=.true.)
912 
913  NULLIFY (keyword)
914 
915  CALL keyword_create(keyword, __location__, name="ATOM", &
916  description="Defines the atomic kind of the SCF quadrupole.", &
917  usage="ATOM {KIND1}", type_of_var=char_t, &
918  n_var=1)
919  CALL section_add_keyword(section, keyword)
920  CALL keyword_release(keyword)
921 
922  CALL keyword_create(keyword, __location__, name="CPOL", &
923  description="Defines the isotropic polarizability of the MM atom.", &
924  usage="CPOL {real}", type_of_var=real_t, &
925  n_var=1, unit_str='internal_cp2k')
926  CALL section_add_keyword(section, keyword)
927  CALL keyword_release(keyword)
928 
929  END SUBROUTINE create_quadrupole_section
930 
931 ! **************************************************************************************************
932 !> \brief This section specifies the isotropic polarizability of the MM atoms
933 !> \param section the section to create
934 !> \author Marcel Baer
935 ! **************************************************************************************************
936  SUBROUTINE create_dipole_section(section)
937  TYPE(section_type), POINTER :: section
938 
939  TYPE(keyword_type), POINTER :: keyword
940  TYPE(section_type), POINTER :: subsection
941 
942  cpassert(.NOT. ASSOCIATED(section))
943  CALL section_create(section, __location__, name="DIPOLE", &
944  description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// &
945  "Needs KEYWORD POL_SCF in POISSON secton", &
946  n_keywords=1, n_subsections=1, repeats=.true.)
947 
948  NULLIFY (subsection, keyword)
949 
950  CALL keyword_create(keyword, __location__, name="ATOM", &
951  description="Defines the atomic kind of the SCF dipole.", &
952  usage="ATOM {KIND1}", type_of_var=char_t, &
953  n_var=1)
954  CALL section_add_keyword(section, keyword)
955  CALL keyword_release(keyword)
956 
957  CALL keyword_create(keyword, __location__, name="APOL", &
958  description="Defines the isotropic polarizability of the MM atom.", &
959  usage="APOL {real}", type_of_var=real_t, &
960  n_var=1, unit_str='angstrom^3')
961  CALL section_add_keyword(section, keyword)
962  CALL keyword_release(keyword)
963 
964  CALL create_damping_section(subsection)
965  CALL section_add_subsection(section, subsection)
966  CALL section_release(subsection)
967  END SUBROUTINE create_dipole_section
968 
969 ! **************************************************************************************************
970 !> \brief This section specifies the idamping parameters for polarizable atoms
971 !> \param section the section to create
972 !> \author Rodolphe Vuilleumier
973 ! **************************************************************************************************
974  SUBROUTINE create_damping_section(section)
975  TYPE(section_type), POINTER :: section
976 
977  TYPE(keyword_type), POINTER :: keyword
978 
979  cpassert(.NOT. ASSOCIATED(section))
980  CALL section_create(section, __location__, name="DAMPING", &
981  description="This section specifies optional electric field damping for the polarizable atoms. ", &
982  n_keywords=4, n_subsections=0, repeats=.true.)
983 
984  NULLIFY (keyword)
985 
986  CALL keyword_create(keyword, __location__, name="ATOM", &
987  description="Defines the atomic kind for this damping function.", &
988  usage="ATOM {KIND1}", type_of_var=char_t, &
989  n_var=1)
990  CALL section_add_keyword(section, keyword)
991  CALL keyword_release(keyword)
992 
993  CALL keyword_create(keyword, __location__, name="TYPE", &
994  description="Defines the damping type.", &
995  usage="TYPE {string}", type_of_var=char_t, &
996  n_var=1, default_c_val="TANG-TOENNIES")
997  CALL section_add_keyword(section, keyword)
998  CALL keyword_release(keyword)
999 
1000  CALL keyword_create(keyword, __location__, name="ORDER", &
1001  description="Defines the order for this damping.", &
1002  usage="ORDER {integer}", type_of_var=integer_t, &
1003  n_var=1, default_i_val=3)
1004  CALL section_add_keyword(section, keyword)
1005  CALL keyword_release(keyword)
1006 
1007  CALL keyword_create(keyword, __location__, name="BIJ", &
1008  description="Defines the BIJ parameter for this damping.", &
1009  usage="BIJ {real}", type_of_var=real_t, &
1010  n_var=1, unit_str='angstrom^-1')
1011  CALL section_add_keyword(section, keyword)
1012  CALL keyword_release(keyword)
1013 
1014  CALL keyword_create(keyword, __location__, name="CIJ", &
1015  description="Defines the CIJ parameter for this damping.", &
1016  usage="CIJ {real}", type_of_var=real_t, &
1017  n_var=1, unit_str='')
1018  CALL section_add_keyword(section, keyword)
1019  CALL keyword_release(keyword)
1020 
1021  END SUBROUTINE create_damping_section
1022 
1023 ! **************************************************************************************************
1024 !> \brief This section specifies the charge of the MM atoms
1025 !> \param section the section to create
1026 !> \author teo
1027 ! **************************************************************************************************
1028  SUBROUTINE create_shell_section(section)
1029  TYPE(section_type), POINTER :: section
1030 
1031  TYPE(keyword_type), POINTER :: keyword
1032 
1033  cpassert(.NOT. ASSOCIATED(section))
1034  CALL section_create(section, __location__, name="SHELL", &
1035  description="This section specifies the parameters for shell-model potentials", &
1036  n_keywords=6, n_subsections=0, repeats=.true., &
1037  citations=(/dick1958, mitchell1993, devynck2012/))
1038 
1039  NULLIFY (keyword)
1040 
1041  CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
1042  description="The kind for which the shell potential parameters are given ", &
1043  usage="H", default_c_val="DEFAULT")
1044  CALL section_add_keyword(section, keyword)
1045  CALL keyword_release(keyword)
1046 
1047  CALL keyword_create(keyword, __location__, name="CORE_CHARGE", &
1048  variants=(/"CORE"/), &
1049  description="Partial charge assigned to the core (electron charge units)", &
1050  usage="CORE_CHARGE {real}", &
1051  default_r_val=0.0_dp)
1052  CALL section_add_keyword(section, keyword)
1053  CALL keyword_release(keyword)
1054 
1055  CALL keyword_create(keyword, __location__, name="SHELL_CHARGE", &
1056  variants=(/"SHELL"/), &
1057  description="Partial charge assigned to the shell (electron charge units)", &
1058  usage="SHELL_CHARGE {real}", &
1059  default_r_val=0.0_dp)
1060  CALL section_add_keyword(section, keyword)
1061  CALL keyword_release(keyword)
1062 
1063  CALL keyword_create(keyword, __location__, name="MASS_FRACTION", &
1064  variants=(/"MASS"/), &
1065  description="Fraction of the mass of the atom to be assigned to the shell", &
1066  usage="MASS_FRACTION {real}", &
1067  default_r_val=0.1_dp)
1068  CALL section_add_keyword(section, keyword)
1069  CALL keyword_release(keyword)
1070 
1071  CALL keyword_create(keyword, __location__, name="K2_SPRING", &
1072  variants=s2a("K2", "SPRING"), &
1073  description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1074  "binding a core-shell pair when a core-shell potential is employed.", &
1075  repeats=.false., &
1076  usage="K2_SPRING {real}", &
1077  default_r_val=-1.0_dp, &
1078  unit_str="hartree*bohr^-2")
1079  CALL section_add_keyword(section, keyword)
1080  CALL keyword_release(keyword)
1081 
1082  CALL keyword_create(keyword, __location__, name="K4_SPRING", &
1083  variants=s2a("K4"), &
1084  description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// &
1085  "binding a core-shell pair when a core-shell potential is employed. "// &
1086  "By default a harmonic spring potential is used, i.e. k4 is zero.", &
1087  repeats=.false., &
1088  usage="K4_SPRING {real}", &
1089  default_r_val=0.0_dp, &
1090  unit_str="hartree*bohr^-4")
1091  CALL section_add_keyword(section, keyword)
1092  CALL keyword_release(keyword)
1093 
1094  CALL keyword_create(keyword, __location__, name="MAX_DISTANCE", &
1095  description="Assign a maximum elongation of the spring, "// &
1096  "if negative no limit is imposed", &
1097  usage="MAX_DISTANCE 0.0", &
1098  default_r_val=-1.0_dp, &
1099  unit_str="angstrom")
1100  CALL section_add_keyword(section, keyword)
1101  CALL keyword_release(keyword)
1102 
1103  CALL keyword_create(keyword, __location__, name="SHELL_CUTOFF", &
1104  description="Define a screening function to exclude some neighbors "// &
1105  "of the shell when electrostatic interaction are considered, "// &
1106  "if negative no screening is operated", &
1107  usage="SHELL_CUTOFF -1.0", &
1108  default_r_val=-1.0_dp, &
1109  unit_str="angstrom")
1110  CALL section_add_keyword(section, keyword)
1111  CALL keyword_release(keyword)
1112 
1113  END SUBROUTINE create_shell_section
1114 
1115 ! **************************************************************************************************
1116 !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1117 !> Interactions
1118 !> \param section the section to create
1119 !> \author teo
1120 ! **************************************************************************************************
1121  SUBROUTINE create_nonbonded14_section(section)
1122  TYPE(section_type), POINTER :: section
1123 
1124  TYPE(section_type), POINTER :: subsection
1125 
1126  cpassert(.NOT. ASSOCIATED(section))
1127  CALL section_create(section, __location__, name="nonbonded14", &
1128  description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", &
1129  n_keywords=1, n_subsections=0, repeats=.false.)
1130 
1131  NULLIFY (subsection)
1132  CALL create_lj_section(subsection)
1133  CALL section_add_subsection(section, subsection)
1134  CALL section_release(subsection)
1135 
1136  CALL create_williams_section(subsection)
1137  CALL section_add_subsection(section, subsection)
1138  CALL section_release(subsection)
1139 
1140  CALL create_goodwin_section(subsection)
1141  CALL section_add_subsection(section, subsection)
1142  CALL section_release(subsection)
1143 
1144  CALL create_genpot_section(subsection)
1145  CALL section_add_subsection(section, subsection)
1146  CALL section_release(subsection)
1147 
1148  END SUBROUTINE create_nonbonded14_section
1149 
1150 ! **************************************************************************************************
1151 !> \brief This section specifies the input parameters for 1-4 NON-BONDED
1152 !> Interactions
1153 !> \param section the section to create
1154 !> \author teo
1155 ! **************************************************************************************************
1156  SUBROUTINE create_nonbonded_section(section)
1157  TYPE(section_type), POINTER :: section
1158 
1159  TYPE(section_type), POINTER :: subsection
1160 
1161  cpassert(.NOT. ASSOCIATED(section))
1162  CALL section_create(section, __location__, name="nonbonded", &
1163  description="This section specifies the input parameters for NON-BONDED interactions.", &
1164  n_keywords=1, n_subsections=0, repeats=.false.)
1165 
1166  NULLIFY (subsection)
1167  CALL create_lj_section(subsection)
1168  CALL section_add_subsection(section, subsection)
1169  CALL section_release(subsection)
1170 
1171  CALL create_williams_section(subsection)
1172  CALL section_add_subsection(section, subsection)
1173  CALL section_release(subsection)
1174 
1175  CALL create_eam_section(subsection)
1176  CALL section_add_subsection(section, subsection)
1177  CALL section_release(subsection)
1178 
1179  CALL create_quip_section(subsection)
1180  CALL section_add_subsection(section, subsection)
1181  CALL section_release(subsection)
1182 
1183  CALL create_nequip_section(subsection)
1184  CALL section_add_subsection(section, subsection)
1185  CALL section_release(subsection)
1186 
1187  CALL create_allegro_section(subsection)
1188  CALL section_add_subsection(section, subsection)
1189  CALL section_release(subsection)
1190 
1191  CALL create_deepmd_section(subsection)
1192  CALL section_add_subsection(section, subsection)
1193  CALL section_release(subsection)
1194 
1195  CALL create_goodwin_section(subsection)
1196  CALL section_add_subsection(section, subsection)
1197  CALL section_release(subsection)
1198 
1199  CALL create_ipbv_section(subsection)
1200  CALL section_add_subsection(section, subsection)
1201  CALL section_release(subsection)
1202 
1203  CALL create_bmhft_section(subsection)
1204  CALL section_add_subsection(section, subsection)
1205  CALL section_release(subsection)
1206 
1207  CALL create_bmhftd_section(subsection)
1208  CALL section_add_subsection(section, subsection)
1209  CALL section_release(subsection)
1210 
1211  CALL create_buck4r_section(subsection)
1212  CALL section_add_subsection(section, subsection)
1213  CALL section_release(subsection)
1214 
1215  CALL create_buckmorse_section(subsection)
1216  CALL section_add_subsection(section, subsection)
1217  CALL section_release(subsection)
1218 
1219  CALL create_genpot_section(subsection)
1220  CALL section_add_subsection(section, subsection)
1221  CALL section_release(subsection)
1222 
1223  CALL create_tersoff_section(subsection)
1224  CALL section_add_subsection(section, subsection)
1225  CALL section_release(subsection)
1226 
1227  CALL create_siepmann_section(subsection)
1228  CALL section_add_subsection(section, subsection)
1229  CALL section_release(subsection)
1230 
1231  CALL create_gal_section(subsection)
1232  CALL section_add_subsection(section, subsection)
1233  CALL section_release(subsection)
1234 
1235  CALL create_gal21_section(subsection)
1236  CALL section_add_subsection(section, subsection)
1237  CALL section_release(subsection)
1238 
1239  CALL create_tabpot_section(subsection)
1240  CALL section_add_subsection(section, subsection)
1241  CALL section_release(subsection)
1242 
1243  END SUBROUTINE create_nonbonded_section
1244 
1245 ! **************************************************************************************************
1246 !> \brief This section specifies the input parameters for generation of
1247 !> neighbor lists
1248 !> \param section the section to create
1249 !> \author teo [07.2007] - Zurich University
1250 ! **************************************************************************************************
1251  SUBROUTINE create_neighbor_lists_section(section)
1252  TYPE(section_type), POINTER :: section
1253 
1254  TYPE(keyword_type), POINTER :: keyword
1255 
1256  NULLIFY (keyword)
1257  cpassert(.NOT. ASSOCIATED(section))
1258  CALL section_create(section, __location__, name="neighbor_lists", &
1259  description="This section specifies the input parameters for the construction of"// &
1260  " neighbor lists.", &
1261  n_keywords=1, n_subsections=0, repeats=.false.)
1262 
1263  CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
1264  description="Defines the Verlet Skin for the generation of the neighbor lists", &
1265  usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, &
1266  unit_str="angstrom"), &
1267  unit_str="angstrom")
1268  CALL section_add_keyword(section, keyword)
1269  CALL keyword_release(keyword)
1270 
1271  CALL keyword_create(keyword, __location__, name="neighbor_lists_from_scratch", &
1272  description="This keyword enables the building of the neighbouring list from scratch.", &
1273  usage="neighbor_lists_from_scratch logical", &
1274  default_l_val=.false., lone_keyword_l_val=.true.)
1275  CALL section_add_keyword(section, keyword)
1276  CALL keyword_release(keyword)
1277 
1278  CALL keyword_create(keyword, __location__, name="GEO_CHECK", &
1279  description="This keyword enables the check that two atoms are never below the minimum"// &
1280  " value used to construct the splines during the construction of the neighbouring list."// &
1281  " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum"// &
1282  " value of the radius used to generate the splines.", &
1283  usage="GEO_CHECK", &
1284  default_l_val=.true., lone_keyword_l_val=.true.)
1285  CALL section_add_keyword(section, keyword)
1286  CALL keyword_release(keyword)
1287 
1288  END SUBROUTINE create_neighbor_lists_section
1289 
1290 ! **************************************************************************************************
1291 !> \brief This section specifies the input parameters for a generic potential form
1292 !> \param section the section to create
1293 !> \author teo
1294 ! **************************************************************************************************
1295  SUBROUTINE create_genpot_section(section)
1296  TYPE(section_type), POINTER :: section
1297 
1298  TYPE(keyword_type), POINTER :: keyword
1299 
1300  cpassert(.NOT. ASSOCIATED(section))
1301  CALL section_create(section, __location__, name="GENPOT", &
1302  description="This section specifies the input parameters for a generic potential type. "// &
1303  "A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// &
1304  "or alternatively ^, whereas symbols for brackets must be (). "// &
1305  "The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// &
1306  "abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// &
1307  "Parsing for intrinsic functions is not case sensitive.", &
1308  n_keywords=1, n_subsections=0, repeats=.true.)
1309 
1310  NULLIFY (keyword)
1311 
1312  CALL keyword_create(keyword, __location__, name="ATOMS", &
1313  description="Defines the atomic kind involved in the generic potential", &
1314  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1315  n_var=2)
1316  CALL section_add_keyword(section, keyword)
1317  CALL keyword_release(keyword)
1318 
1319  CALL keyword_create(keyword, __location__, name="FUNCTION", &
1320  description="Specifies the functional form in mathematical notation.", &
1321  usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, &
1322  n_var=1)
1323  CALL section_add_keyword(section, keyword)
1324  CALL keyword_release(keyword)
1325 
1326  CALL keyword_create(keyword, __location__, name="VARIABLES", &
1327  description="Defines the variable of the functional form.", &
1328  usage="VARIABLES x", type_of_var=char_t, &
1329  n_var=-1)
1330  CALL section_add_keyword(section, keyword)
1331  CALL keyword_release(keyword)
1332 
1333  CALL keyword_create(keyword, __location__, name="PARAMETERS", &
1334  description="Defines the parameters of the functional form", &
1335  usage="PARAMETERS a b D", type_of_var=char_t, &
1336  n_var=-1, repeats=.true.)
1337  CALL section_add_keyword(section, keyword)
1338  CALL keyword_release(keyword)
1339 
1340  CALL keyword_create(keyword, __location__, name="VALUES", &
1341  description="Defines the values of parameter of the functional form", &
1342  usage="VALUES ", type_of_var=real_t, &
1343  n_var=-1, repeats=.true., unit_str="internal_cp2k")
1344  CALL section_add_keyword(section, keyword)
1345  CALL keyword_release(keyword)
1346 
1347  CALL keyword_create(keyword, __location__, name="UNITS", &
1348  description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
1349  "It is assumed that the corresponding parameter value is specified in this unit.", &
1350  usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
1351  n_var=-1, repeats=.true.)
1352  CALL section_add_keyword(section, keyword)
1353  CALL keyword_release(keyword)
1354 
1355  CALL keyword_create(keyword, __location__, name="RCUT", &
1356  description="Defines the cutoff parameter of the generic potential", &
1357  usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1358  unit_str="angstrom"), &
1359  unit_str="angstrom")
1360  CALL section_add_keyword(section, keyword)
1361  CALL keyword_release(keyword)
1362 
1363  CALL keyword_create(keyword, __location__, name="RMIN", &
1364  description="Defines the lower bound of the potential. If not set the range is the"// &
1365  " full range generate by the spline", usage="RMIN {real}", &
1366  type_of_var=real_t, unit_str="angstrom")
1367  CALL section_add_keyword(section, keyword)
1368  CALL keyword_release(keyword)
1369 
1370  CALL keyword_create(keyword, __location__, name="RMAX", &
1371  description="Defines the upper bound of the potential. If not set the range is the"// &
1372  " full range generate by the spline", usage="RMAX {real}", &
1373  type_of_var=real_t, unit_str="angstrom")
1374  CALL section_add_keyword(section, keyword)
1375  CALL keyword_release(keyword)
1376 
1377  END SUBROUTINE create_genpot_section
1378 
1379 ! **************************************************************************************************
1380 !> \brief This section specifies the input parameters for EAM potential type
1381 !> \param section the section to create
1382 !> \author teo
1383 ! **************************************************************************************************
1384  SUBROUTINE create_eam_section(section)
1385  TYPE(section_type), POINTER :: section
1386 
1387  TYPE(keyword_type), POINTER :: keyword
1388 
1389  cpassert(.NOT. ASSOCIATED(section))
1390  CALL section_create(section, __location__, name="EAM", &
1391  description="This section specifies the input parameters for EAM potential type.", &
1392  citations=(/foiles1986/), n_keywords=1, n_subsections=0, repeats=.true.)
1393 
1394  NULLIFY (keyword)
1395 
1396  CALL keyword_create(keyword, __location__, name="ATOMS", &
1397  description="Defines the atomic kind involved in the nonbond potential", &
1398  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1399  n_var=2)
1400  CALL section_add_keyword(section, keyword)
1401  CALL keyword_release(keyword)
1402 
1403  CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1404  variants=(/"PARMFILE"/), &
1405  description="Specifies the filename that contains the tabulated EAM potential. "// &
1406  "File structure: the first line of the potential file contains a title. "// &
1407  "The second line contains: atomic number, mass and lattice constant. "// &
1408  "These information are parsed but not used in CP2K. The third line contains: "// &
1409  "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// &
1410  "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// &
1411  "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// &
1412  "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// &
1413  "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// &
1414  "and its derivative [ev*au_c^-1].", &
1415  usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ")
1416  CALL section_add_keyword(section, keyword)
1417  CALL keyword_release(keyword)
1418 
1419  END SUBROUTINE create_eam_section
1420 
1421 ! **************************************************************************************************
1422 !> \brief This section specifies the input parameters for QUIP potential type
1423 !> \param section the section to create
1424 !> \author teo
1425 ! **************************************************************************************************
1426  SUBROUTINE create_quip_section(section)
1427  TYPE(section_type), POINTER :: section
1428 
1429  TYPE(keyword_type), POINTER :: keyword
1430 
1431  cpassert(.NOT. ASSOCIATED(section))
1432  CALL section_create(section, __location__, name="QUIP", &
1433  description="This section specifies the input parameters for QUIP potential type. "// &
1434  "Mainly intended for things like GAP corrections to DFT "// &
1435  "to achieve correlated-wavefunction-like accuracy. "// &
1436  "Requires linking with quip library from <http://www.libatoms.org>.", &
1437  citations=(/quip_ref/), n_keywords=1, n_subsections=0, repeats=.true.)
1438 
1439  NULLIFY (keyword)
1440 
1441  CALL keyword_create(keyword, __location__, name="ATOMS", &
1442  description="Defines the atomic kinds involved in the QUIP potential. "// &
1443  "For more than 2 elements, &QUIP section must be repeated until each element "// &
1444  "has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T "// &
1445  "in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.", &
1446  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1447  n_var=2)
1448  CALL section_add_keyword(section, keyword)
1449  CALL keyword_release(keyword)
1450 
1451  CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1452  variants=(/"PARMFILE"/), &
1453  description="Specifies the filename that contains the QUIP potential.", &
1454  usage="PARM_FILE_NAME {FILENAME}", default_lc_val="quip_params.xml")
1455  CALL section_add_keyword(section, keyword)
1456  CALL keyword_release(keyword)
1457 
1458  CALL keyword_create(keyword, __location__, name="INIT_ARGS", &
1459  description="Specifies the potential initialization arguments for the QUIP potential. "// &
1460  "If blank (default) first potential defined in QUIP parameter file will be used.", &
1461  usage="INIT_ARGS", default_c_vals=(/""/), &
1462  n_var=-1, type_of_var=char_t)
1463  CALL section_add_keyword(section, keyword)
1464  CALL keyword_release(keyword)
1465 
1466  CALL keyword_create(keyword, __location__, name="CALC_ARGS", &
1467  description="Specifies the potential calculation arguments for the QUIP potential.", &
1468  usage="CALC_ARGS", default_c_vals=(/""/), &
1469  n_var=-1, type_of_var=char_t)
1470  CALL section_add_keyword(section, keyword)
1471  CALL keyword_release(keyword)
1472 
1473  END SUBROUTINE create_quip_section
1474 
1475 ! **************************************************************************************************
1476 !> \brief This section specifies the input parameters for NEQUIP potential type
1477 !> \param section the section to create
1478 !> \author teo
1479 ! **************************************************************************************************
1480  SUBROUTINE create_nequip_section(section)
1481  TYPE(section_type), POINTER :: section
1482 
1483  TYPE(keyword_type), POINTER :: keyword
1484 
1485  cpassert(.NOT. ASSOCIATED(section))
1486  CALL section_create(section, __location__, name="NEQUIP", &
1487  description="This section specifies the input parameters for NEQUIP potential type "// &
1488  "based on equivariant neural networks with message passing. "// &
1489  "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1490  citations=(/batzner2022/), n_keywords=1, n_subsections=0, repeats=.false.)
1491 
1492  NULLIFY (keyword)
1493 
1494  CALL keyword_create(keyword, __location__, name="ATOMS", &
1495  description="Defines the atomic kinds involved in the NEQUIP potential. "// &
1496  "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1497  "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1498  "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1499  usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1500  n_var=-1)
1501  CALL section_add_keyword(section, keyword)
1502  CALL keyword_release(keyword)
1503 
1504  CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1505  variants=(/"PARMFILE"/), &
1506  description="Specifies the filename that contains the NEQUIP model.", &
1507  usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1508  CALL section_add_keyword(section, keyword)
1509  CALL keyword_release(keyword)
1510 
1511  CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1512  description="Units of coordinates in the NEQUIP model.pth file.", &
1513  usage="UNIT angstrom", default_c_val="angstrom")
1514  CALL section_add_keyword(section, keyword)
1515  CALL keyword_release(keyword)
1516 
1517  CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1518  description="Units of energy in the NEQUIP model.pth file.", &
1519  usage="UNIT hartree", default_c_val="hartree")
1520  CALL section_add_keyword(section, keyword)
1521  CALL keyword_release(keyword)
1522 
1523  CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1524  description="Units of the forces in the NEQUIP model.pth file.", &
1525  usage="UNIT hartree/bohr", default_c_val="hartree/bohr")
1526  CALL section_add_keyword(section, keyword)
1527  CALL keyword_release(keyword)
1528 
1529  CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1530  description="Units of the cell vectors in the NEQUIP model.pth file.", &
1531  usage="UNIT angstrom", default_c_val="angstrom")
1532  CALL section_add_keyword(section, keyword)
1533  CALL keyword_release(keyword)
1534 
1535  END SUBROUTINE create_nequip_section
1536 
1537 ! **************************************************************************************************
1538 !> \brief This section specifies the input parameters for ALLEGRO potential type
1539 !> \param section the section to create
1540 !> \author teo
1541 ! **************************************************************************************************
1542  SUBROUTINE create_allegro_section(section)
1543  TYPE(section_type), POINTER :: section
1544 
1545  TYPE(keyword_type), POINTER :: keyword
1546 
1547  cpassert(.NOT. ASSOCIATED(section))
1548  CALL section_create(section, __location__, name="ALLEGRO", &
1549  description="This section specifies the input parameters for ALLEGRO potential type "// &
1550  "based on equivariant neural network potentials. "// &
1551  "Requires linking with libtorch library from <https://pytorch.org/cppdocs/installing.html>.", &
1552  citations=(/musaelian2023/), n_keywords=1, n_subsections=0, repeats=.false.)
1553 
1554  NULLIFY (keyword)
1555 
1556  CALL keyword_create(keyword, __location__, name="ATOMS", &
1557  description="Defines the atomic kinds involved in the ALLEGRO potential. "// &
1558  "Provide a list of each element, making sure that the mapping from the ATOMS list "// &
1559  "to NequIP atom types is correct. This mapping should also be consistent for the "// &
1560  "atomic coordinates as specified in the sections COORDS or TOPOLOGY.", &
1561  usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1562  n_var=-1)
1563  CALL section_add_keyword(section, keyword)
1564  CALL keyword_release(keyword)
1565 
1566  CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
1567  variants=(/"PARMFILE"/), &
1568  description="Specifies the filename that contains the ALLEGRO model.", &
1569  usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth")
1570  CALL section_add_keyword(section, keyword)
1571  CALL keyword_release(keyword)
1572 
1573  CALL keyword_create(keyword, __location__, name="UNIT_COORDS", &
1574  description="Units of coordinates in the ALLEGRO model.pth file.", &
1575  usage="UNIT angstrom", default_c_val="angstrom")
1576  CALL section_add_keyword(section, keyword)
1577  CALL keyword_release(keyword)
1578 
1579  CALL keyword_create(keyword, __location__, name="UNIT_ENERGY", &
1580  description="Units of energy in the ALLEGRO model.pth file.", &
1581  usage="UNIT hartree", default_c_val="hartree")
1582  CALL section_add_keyword(section, keyword)
1583  CALL keyword_release(keyword)
1584 
1585  CALL keyword_create(keyword, __location__, name="UNIT_FORCES", &
1586  description="Units of the forces in the ALLEGRO model.pth file.", &
1587  usage="UNIT hartree/bohr", default_c_val="hartree/bohr")
1588  CALL section_add_keyword(section, keyword)
1589  CALL keyword_release(keyword)
1590 
1591  CALL keyword_create(keyword, __location__, name="UNIT_CELL", &
1592  description="Units of the cell vectors in the ALLEGRO model.pth file.", &
1593  usage="UNIT angstrom", default_c_val="angstrom")
1594  CALL section_add_keyword(section, keyword)
1595  CALL keyword_release(keyword)
1596 
1597  END SUBROUTINE create_allegro_section
1598 
1599 ! **************************************************************************************************
1600 !> \brief This section specifies the input parameters for DEEPMD potential type
1601 !> \param section the section to create
1602 !> \author ybzhuang
1603 ! **************************************************************************************************
1604  SUBROUTINE create_deepmd_section(section)
1605  TYPE(section_type), POINTER :: section
1606 
1607  TYPE(keyword_type), POINTER :: keyword
1608 
1609  CALL section_create(section, __location__, name="DEEPMD", &
1610  description="This section specifies the input parameters for Deep Potential type. "// &
1611  "Mainly intended for things like neural network to DFT "// &
1612  "to achieve correlated-wavefunction-like accuracy. "// &
1613  "Requires linking with DeePMD-kit library from "// &
1614  "<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
1615  "target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
1616  citations=(/wang2018, zeng2023/), n_keywords=1, n_subsections=0, repeats=.false.)
1617  NULLIFY (keyword)
1618  CALL keyword_create(keyword, __location__, name="ATOMS", &
1619  description="Defines the atomic kinds involved in the Deep Potential. "// &
1620  "Provide a list of each element, "// &
1621  "making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
1622  usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
1623  n_var=-1)
1624  CALL section_add_keyword(section, keyword)
1625  CALL keyword_release(keyword)
1626  CALL keyword_create(keyword, __location__, name="POT_FILE_NAME", &
1627  variants=(/"PARMFILE"/), &
1628  description="Specifies the filename that contains the DeePMD-kit potential.", &
1629  usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
1630  CALL section_add_keyword(section, keyword)
1631  CALL keyword_release(keyword)
1632  CALL keyword_create(keyword, __location__, name="ATOMS_DEEPMD_TYPE", &
1633  description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
1634  "Provide a list of index, making sure that the mapping "// &
1635  "from the ATOMS list to DeePMD atom types is correct. ", &
1636  usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
1637  "{TYPE INTEGER N}", type_of_var=integer_t, &
1638  n_var=-1)
1639  CALL section_add_keyword(section, keyword)
1640  CALL keyword_release(keyword)
1641  END SUBROUTINE create_deepmd_section
1642 
1643 ! **************************************************************************************************
1644 !> \brief This section specifies the input parameters for Lennard-Jones potential type
1645 !> \param section the section to create
1646 !> \author teo
1647 ! **************************************************************************************************
1648  SUBROUTINE create_lj_section(section)
1649  TYPE(section_type), POINTER :: section
1650 
1651  TYPE(keyword_type), POINTER :: keyword
1652 
1653  cpassert(.NOT. ASSOCIATED(section))
1654  CALL section_create(section, __location__, name="lennard-jones", &
1655  description="This section specifies the input parameters for LENNARD-JONES potential type. "// &
1656  "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", &
1657  n_keywords=1, n_subsections=0, repeats=.true.)
1658 
1659  NULLIFY (keyword)
1660 
1661  CALL keyword_create(keyword, __location__, name="ATOMS", &
1662  description="Defines the atomic kind involved in the nonbond potential", &
1663  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1664  n_var=2)
1665  CALL section_add_keyword(section, keyword)
1666  CALL keyword_release(keyword)
1667 
1668  CALL keyword_create(keyword, __location__, name="EPSILON", &
1669  description="Defines the EPSILON parameter of the LJ potential", &
1670  usage="EPSILON {real}", type_of_var=real_t, &
1671  n_var=1, unit_str="K_e")
1672  CALL section_add_keyword(section, keyword)
1673  CALL keyword_release(keyword)
1674 
1675  CALL keyword_create(keyword, __location__, name="SIGMA", &
1676  description="Defines the SIGMA parameter of the LJ potential", &
1677  usage="SIGMA {real}", type_of_var=real_t, &
1678  n_var=1, unit_str="angstrom")
1679  CALL section_add_keyword(section, keyword)
1680  CALL keyword_release(keyword)
1681 
1682  CALL keyword_create(keyword, __location__, name="RCUT", &
1683  description="Defines the cutoff parameter of the LJ potential", &
1684  usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1685  unit_str="angstrom"), &
1686  unit_str="angstrom")
1687  CALL section_add_keyword(section, keyword)
1688  CALL keyword_release(keyword)
1689 
1690  CALL keyword_create(keyword, __location__, name="RMIN", &
1691  description="Defines the lower bound of the potential. If not set the range is the"// &
1692  " full range generate by the spline", usage="RMIN {real}", &
1693  type_of_var=real_t, unit_str="angstrom")
1694  CALL section_add_keyword(section, keyword)
1695  CALL keyword_release(keyword)
1696 
1697  CALL keyword_create(keyword, __location__, name="RMAX", &
1698  description="Defines the upper bound of the potential. If not set the range is the"// &
1699  " full range generate by the spline", usage="RMAX {real}", &
1700  type_of_var=real_t, unit_str="angstrom")
1701  CALL section_add_keyword(section, keyword)
1702  CALL keyword_release(keyword)
1703 
1704  END SUBROUTINE create_lj_section
1705 
1706 ! **************************************************************************************************
1707 !> \brief This section specifies the input parameters for Williams potential type
1708 !> \param section the section to create
1709 !> \author teo
1710 ! **************************************************************************************************
1711  SUBROUTINE create_williams_section(section)
1712  TYPE(section_type), POINTER :: section
1713 
1714  TYPE(keyword_type), POINTER :: keyword
1715 
1716  cpassert(.NOT. ASSOCIATED(section))
1717  CALL section_create(section, __location__, name="williams", &
1718  description="This section specifies the input parameters for WILLIAMS potential type. "// &
1719  "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", &
1720  n_keywords=1, n_subsections=0, repeats=.true.)
1721 
1722  NULLIFY (keyword)
1723 
1724  CALL keyword_create(keyword, __location__, name="ATOMS", &
1725  description="Defines the atomic kind involved in the nonbond potential", &
1726  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1727  n_var=2)
1728  CALL section_add_keyword(section, keyword)
1729  CALL keyword_release(keyword)
1730 
1731  CALL keyword_create(keyword, __location__, name="A", &
1732  description="Defines the A parameter of the Williams potential", &
1733  usage="A {real}", type_of_var=real_t, &
1734  n_var=1, unit_str="K_e")
1735  CALL section_add_keyword(section, keyword)
1736  CALL keyword_release(keyword)
1737 
1738  CALL keyword_create(keyword, __location__, name="B", &
1739  description="Defines the B parameter of the Williams potential", &
1740  usage="B {real}", type_of_var=real_t, &
1741  n_var=1, unit_str="angstrom^-1")
1742  CALL section_add_keyword(section, keyword)
1743  CALL keyword_release(keyword)
1744 
1745  CALL keyword_create(keyword, __location__, name="C", &
1746  description="Defines the C parameter of the Williams potential", &
1747  usage="C {real}", type_of_var=real_t, &
1748  n_var=1, unit_str="K_e*angstrom^6")
1749  CALL section_add_keyword(section, keyword)
1750  CALL keyword_release(keyword)
1751 
1752  CALL keyword_create(keyword, __location__, name="RCUT", &
1753  description="Defines the cutoff parameter of the Williams potential", &
1754  usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1755  unit_str="angstrom"), &
1756  unit_str="angstrom")
1757  CALL section_add_keyword(section, keyword)
1758  CALL keyword_release(keyword)
1759 
1760  CALL keyword_create(keyword, __location__, name="RMIN", &
1761  description="Defines the lower bound of the potential. If not set the range is the"// &
1762  " full range generate by the spline", usage="RMIN {real}", &
1763  type_of_var=real_t, unit_str="angstrom")
1764  CALL section_add_keyword(section, keyword)
1765  CALL keyword_release(keyword)
1766 
1767  CALL keyword_create(keyword, __location__, name="RMAX", &
1768  description="Defines the upper bound of the potential. If not set the range is the"// &
1769  " full range generate by the spline", usage="RMAX {real}", &
1770  type_of_var=real_t, unit_str="angstrom")
1771  CALL section_add_keyword(section, keyword)
1772  CALL keyword_release(keyword)
1773 
1774  END SUBROUTINE create_williams_section
1775 
1776 ! **************************************************************************************************
1777 !> \brief This section specifies the input parameters for Goodwin potential type
1778 !> \param section the section to create
1779 !> \author teo
1780 ! **************************************************************************************************
1781  SUBROUTINE create_goodwin_section(section)
1782  TYPE(section_type), POINTER :: section
1783 
1784  TYPE(keyword_type), POINTER :: keyword
1785 
1786  cpassert(.NOT. ASSOCIATED(section))
1787  CALL section_create(section, __location__, name="goodwin", &
1788  description="This section specifies the input parameters for GOODWIN potential type. "// &
1789  "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", &
1790  n_keywords=1, n_subsections=0, repeats=.true.)
1791 
1792  NULLIFY (keyword)
1793  CALL keyword_create(keyword, __location__, name="ATOMS", &
1794  description="Defines the atomic kind involved in the nonbond potential", &
1795  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1796  n_var=2)
1797  CALL section_add_keyword(section, keyword)
1798  CALL keyword_release(keyword)
1799 
1800  CALL keyword_create(keyword, __location__, name="VR0", &
1801  description="Defines the VR0 parameter of the Goodwin potential", &
1802  usage="VR0 {real}", type_of_var=real_t, &
1803  n_var=1, unit_str="K_e")
1804  CALL section_add_keyword(section, keyword)
1805  CALL keyword_release(keyword)
1806 
1807  CALL keyword_create(keyword, __location__, name="D", &
1808  description="Defines the D parameter of the Goodwin potential", &
1809  usage="D {real}", type_of_var=real_t, &
1810  n_var=1, unit_str="angstrom")
1811  CALL section_add_keyword(section, keyword)
1812  CALL keyword_release(keyword)
1813 
1814  CALL keyword_create(keyword, __location__, name="DC", &
1815  description="Defines the DC parameter of the Goodwin potential", &
1816  usage="DC {real}", type_of_var=real_t, &
1817  n_var=1, unit_str="angstrom")
1818  CALL section_add_keyword(section, keyword)
1819  CALL keyword_release(keyword)
1820 
1821  CALL keyword_create(keyword, __location__, name="M", &
1822  description="Defines the M parameter of the Goodwin potential", &
1823  usage="M {real}", type_of_var=integer_t, &
1824  n_var=1)
1825  CALL section_add_keyword(section, keyword)
1826  CALL keyword_release(keyword)
1827 
1828  CALL keyword_create(keyword, __location__, name="MC", &
1829  description="Defines the MC parameter of the Goodwin potential", &
1830  usage="MC {real}", type_of_var=integer_t, &
1831  n_var=1)
1832  CALL section_add_keyword(section, keyword)
1833  CALL keyword_release(keyword)
1834 
1835  CALL keyword_create(keyword, __location__, name="RCUT", &
1836  description="Defines the cutoff parameter of the Goodwin potential", &
1837  usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1838  unit_str="angstrom"), &
1839  unit_str="angstrom")
1840  CALL section_add_keyword(section, keyword)
1841  CALL keyword_release(keyword)
1842 
1843  CALL keyword_create(keyword, __location__, name="RMIN", &
1844  description="Defines the lower bound of the potential. If not set the range is the"// &
1845  " full range generate by the spline", usage="RMIN {real}", &
1846  type_of_var=real_t, unit_str="angstrom")
1847  CALL section_add_keyword(section, keyword)
1848  CALL keyword_release(keyword)
1849 
1850  CALL keyword_create(keyword, __location__, name="RMAX", &
1851  description="Defines the upper bound of the potential. If not set the range is the"// &
1852  " full range generate by the spline", usage="RMAX {real}", &
1853  type_of_var=real_t, unit_str="angstrom")
1854  CALL section_add_keyword(section, keyword)
1855  CALL keyword_release(keyword)
1856 
1857  END SUBROUTINE create_goodwin_section
1858 
1859 ! **************************************************************************************************
1860 !> \brief This section specifies the input parameters for IPBV potential type
1861 !> \param section the section to create
1862 !> \author teo
1863 ! **************************************************************************************************
1864  SUBROUTINE create_ipbv_section(section)
1865  TYPE(section_type), POINTER :: section
1866 
1867  TYPE(keyword_type), POINTER :: keyword
1868 
1869  cpassert(.NOT. ASSOCIATED(section))
1870  CALL section_create(section, __location__, name="ipbv", &
1871  description="This section specifies the input parameters for IPBV potential type. "// &
1872  "Functional form: Implicit table function.", &
1873  n_keywords=1, n_subsections=0, repeats=.true.)
1874 
1875  NULLIFY (keyword)
1876 
1877  CALL keyword_create(keyword, __location__, name="ATOMS", &
1878  description="Defines the atomic kind involved in the IPBV nonbond potential", &
1879  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1880  n_var=2)
1881  CALL section_add_keyword(section, keyword)
1882  CALL keyword_release(keyword)
1883 
1884  CALL keyword_create(keyword, __location__, name="RCUT", &
1885  description="Defines the cutoff parameter of the IPBV potential", &
1886  usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
1887  unit_str="angstrom"), &
1888  unit_str="angstrom")
1889  CALL section_add_keyword(section, keyword)
1890  CALL keyword_release(keyword)
1891 
1892  CALL keyword_create(keyword, __location__, name="RMIN", &
1893  description="Defines the lower bound of the potential. If not set the range is the"// &
1894  " full range generate by the spline", usage="RMIN {real}", &
1895  type_of_var=real_t, unit_str="angstrom")
1896  CALL section_add_keyword(section, keyword)
1897  CALL keyword_release(keyword)
1898 
1899  CALL keyword_create(keyword, __location__, name="RMAX", &
1900  description="Defines the upper bound of the potential. If not set the range is the"// &
1901  " full range generate by the spline", usage="RMAX {real}", &
1902  type_of_var=real_t, unit_str="angstrom")
1903  CALL section_add_keyword(section, keyword)
1904  CALL keyword_release(keyword)
1905 
1906  END SUBROUTINE create_ipbv_section
1907 
1908 ! **************************************************************************************************
1909 !> \brief This section specifies the input parameters for BMHFT potential type
1910 !> \param section the section to create
1911 !> \author teo
1912 ! **************************************************************************************************
1913  SUBROUTINE create_bmhft_section(section)
1914  TYPE(section_type), POINTER :: section
1915 
1916  TYPE(keyword_type), POINTER :: keyword
1917 
1918  cpassert(.NOT. ASSOCIATED(section))
1919  CALL section_create(section, __location__, name="BMHFT", &
1920  description="This section specifies the input parameters for BMHFT potential type. "// &
1921  "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// &
1922  "Values available inside cp2k only for the Na/Cl pair.", &
1923  citations=(/tosi1964a, tosi1964b/), n_keywords=1, n_subsections=0, repeats=.true.)
1924 
1925  NULLIFY (keyword)
1926 
1927  CALL keyword_create(keyword, __location__, name="ATOMS", &
1928  description="Defines the atomic kind involved in the BMHFT nonbond potential", &
1929  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1930  n_var=2)
1931  CALL section_add_keyword(section, keyword)
1932  CALL keyword_release(keyword)
1933 
1934  CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
1935  description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// &
1936  " at the moment only Na and Cl.", &
1937  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
1938  n_var=2)
1939  CALL section_add_keyword(section, keyword)
1940  CALL keyword_release(keyword)
1941 
1942  CALL keyword_create(keyword, __location__, name="RCUT", &
1943  description="Defines the cutoff parameter of the BMHFT potential", &
1944  usage="RCUT {real}", default_r_val=7.8_dp, &
1945  unit_str="angstrom")
1946  CALL section_add_keyword(section, keyword)
1947  CALL keyword_release(keyword)
1948 
1949  CALL keyword_create(keyword, __location__, name="A", &
1950  description="Defines the A parameter of the Fumi-Tosi Potential", &
1951  usage="A {real}", type_of_var=real_t, &
1952  n_var=1, unit_str="hartree")
1953  CALL section_add_keyword(section, keyword)
1954  CALL keyword_release(keyword)
1955 
1956  CALL keyword_create(keyword, __location__, name="B", &
1957  description="Defines the B parameter of the Fumi-Tosi Potential", &
1958  usage="B {real}", type_of_var=real_t, &
1959  n_var=1, unit_str="angstrom^-1")
1960  CALL section_add_keyword(section, keyword)
1961  CALL keyword_release(keyword)
1962 
1963  CALL keyword_create(keyword, __location__, name="C", &
1964  description="Defines the C parameter of the Fumi-Tosi Potential", &
1965  usage="C {real}", type_of_var=real_t, &
1966  n_var=1, unit_str="hartree*angstrom^6")
1967  CALL section_add_keyword(section, keyword)
1968  CALL keyword_release(keyword)
1969 
1970  CALL keyword_create(keyword, __location__, name="D", &
1971  description="Defines the D parameter of the Fumi-Tosi Potential", &
1972  usage="D {real}", type_of_var=real_t, &
1973  n_var=1, unit_str="hartree*angstrom^8")
1974  CALL section_add_keyword(section, keyword)
1975  CALL keyword_release(keyword)
1976 
1977  CALL keyword_create(keyword, __location__, name="RMIN", &
1978  description="Defines the lower bound of the potential. If not set the range is the"// &
1979  " full range generate by the spline", usage="RMIN {real}", &
1980  type_of_var=real_t, unit_str="angstrom")
1981  CALL section_add_keyword(section, keyword)
1982  CALL keyword_release(keyword)
1983 
1984  CALL keyword_create(keyword, __location__, name="RMAX", &
1985  description="Defines the upper bound of the potential. If not set the range is the"// &
1986  " full range generate by the spline", usage="RMAX {real}", &
1987  type_of_var=real_t, unit_str="angstrom")
1988  CALL section_add_keyword(section, keyword)
1989  CALL keyword_release(keyword)
1990 
1991  END SUBROUTINE create_bmhft_section
1992 
1993 ! **************************************************************************************************
1994 !> \brief This section specifies the input parameters for BMHFTD potential type
1995 !> \param section the section to create
1996 !> \par History
1997 !> - Unused input keyword ORDER removed (18.10.2021, MK)
1998 !> \author Mathieu Salanne 05.2010
1999 ! **************************************************************************************************
2000  SUBROUTINE create_bmhftd_section(section)
2001  TYPE(section_type), POINTER :: section
2002 
2003  TYPE(keyword_type), POINTER :: keyword
2004 
2005  cpassert(.NOT. ASSOCIATED(section))
2006  CALL section_create(section, __location__, name="BMHFTD", &
2007  description="This section specifies the input parameters for the BMHFTD potential type. "// &
2008  "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// &
2009  "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// &
2010  "(Tang-Toennies damping function). No pre-defined parameter values are available.", &
2011  citations=(/tosi1964a, tosi1964b/), n_keywords=1, n_subsections=0, repeats=.true.)
2012 
2013  NULLIFY (keyword)
2014 
2015  CALL keyword_create(keyword, __location__, name="ATOMS", &
2016  description="Defines the atomic kind involved in the BMHFTD nonbond potential", &
2017  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2018  n_var=2)
2019  CALL section_add_keyword(section, keyword)
2020  CALL keyword_release(keyword)
2021 
2022  CALL keyword_create(keyword, __location__, name="MAP_ATOMS", &
2023  description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// &
2024  " at the moment no species included.", &
2025  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2026  n_var=2)
2027  CALL section_add_keyword(section, keyword)
2028  CALL keyword_release(keyword)
2029 
2030  CALL keyword_create(keyword, __location__, name="RCUT", &
2031  description="Defines the cutoff parameter of the BMHFTD potential", &
2032  usage="RCUT {real}", default_r_val=7.8_dp, &
2033  unit_str="angstrom")
2034  CALL section_add_keyword(section, keyword)
2035  CALL keyword_release(keyword)
2036 
2037  CALL keyword_create(keyword, __location__, name="A", &
2038  description="Defines the A parameter of the dispersion-damped Fumi-Tosi potential", &
2039  usage="A {real}", type_of_var=real_t, &
2040  n_var=1, unit_str="hartree")
2041  CALL section_add_keyword(section, keyword)
2042  CALL keyword_release(keyword)
2043 
2044  CALL keyword_create(keyword, __location__, name="B", &
2045  description="Defines the B parameter of the dispersion-damped Fumi-Tosi potential", &
2046  usage="B {real}", type_of_var=real_t, &
2047  n_var=1, unit_str="angstrom^-1")
2048  CALL section_add_keyword(section, keyword)
2049  CALL keyword_release(keyword)
2050 
2051  CALL keyword_create(keyword, __location__, name="C", &
2052  description="Defines the C parameter of the dispersion-damped Fumi-Tosi potential", &
2053  usage="C {real}", type_of_var=real_t, &
2054  n_var=1, unit_str="hartree*angstrom^6")
2055  CALL section_add_keyword(section, keyword)
2056  CALL keyword_release(keyword)
2057 
2058  CALL keyword_create(keyword, __location__, name="D", &
2059  description="Defines the D parameter of the dispersion-damped Fumi-Tosi potential", &
2060  usage="D {real}", type_of_var=real_t, &
2061  n_var=1, unit_str="hartree*angstrom^8")
2062  CALL section_add_keyword(section, keyword)
2063  CALL keyword_release(keyword)
2064 
2065  CALL keyword_create(keyword, __location__, name="BD", &
2066  description="Defines the BD parameters of the dispersion-damped Fumi-Tosi potential. "// &
2067  "One or two parameter values are expected. If only one value is provided, then this "// &
2068  "value will be used both for the 6th and the 8th order term.", &
2069  usage="BD {real} {real}", type_of_var=real_t, &
2070  n_var=-1, unit_str="angstrom^-1")
2071  CALL section_add_keyword(section, keyword)
2072  CALL keyword_release(keyword)
2073 
2074  CALL keyword_create(keyword, __location__, name="RMIN", &
2075  description="Defines the lower bound of the potential. If not set the range is the"// &
2076  " full range generate by the spline", usage="RMIN {real}", &
2077  type_of_var=real_t, unit_str="angstrom")
2078  CALL section_add_keyword(section, keyword)
2079  CALL keyword_release(keyword)
2080 
2081  CALL keyword_create(keyword, __location__, name="RMAX", &
2082  description="Defines the upper bound of the potential. If not set the range is the"// &
2083  " full range generate by the spline", usage="RMAX {real}", &
2084  type_of_var=real_t, unit_str="angstrom")
2085  CALL section_add_keyword(section, keyword)
2086  CALL keyword_release(keyword)
2087 
2088  END SUBROUTINE create_bmhftd_section
2089 
2090 ! **************************************************************************************************
2091 !> \brief This section specifies the input parameters for Buckingham 4 ranges potential type
2092 !> \param section the section to create
2093 !> \author MI
2094 ! **************************************************************************************************
2095  SUBROUTINE create_buck4r_section(section)
2096  TYPE(section_type), POINTER :: section
2097 
2098  TYPE(keyword_type), POINTER :: keyword
2099 
2100  cpassert(.NOT. ASSOCIATED(section))
2101  CALL section_create(section, __location__, name="BUCK4RANGES", &
2102  description="This section specifies the input parameters for the Buckingham 4-ranges"// &
2103  " potential type."//newline// &
2104  "| Range | Functional Form |"//newline// &
2105  "| ----- | --------------- |"//newline// &
2106  "| $ r < r_1 $ | $ V(r) = A\exp(-Br) $ |"//newline// &
2107  "| $ r_1 \leq r < r_2 $ | $ V(r) = \sum_n \operatorname{POLY1}(n)r_n $ |"//newline// &
2108  "| $ r_2 \leq r < r_3 $ | $ V(r) = \sum_n \operatorname{POLY2}(n)r_n $ |"//newline// &
2109  "| $ r \geq r_3 $ | $ V(r) = -C/r_6 $ |"//newline, &
2110  n_keywords=1, n_subsections=0, repeats=.true.)
2111 
2112  NULLIFY (keyword)
2113 
2114  CALL keyword_create(keyword, __location__, name="ATOMS", &
2115  description="Defines the atomic kind involved in the nonbond potential", &
2116  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2117  n_var=2)
2118  CALL section_add_keyword(section, keyword)
2119  CALL keyword_release(keyword)
2120 
2121  CALL keyword_create(keyword, __location__, name="A", &
2122  description="Defines the A parameter of the Buckingham potential", &
2123  usage="A {real}", type_of_var=real_t, &
2124  n_var=1, unit_str="K_e")
2125  CALL section_add_keyword(section, keyword)
2126  CALL keyword_release(keyword)
2127 
2128  CALL keyword_create(keyword, __location__, name="B", &
2129  description="Defines the B parameter of the Buckingham potential", &
2130  usage="B {real}", type_of_var=real_t, &
2131  n_var=1, unit_str="angstrom^-1")
2132  CALL section_add_keyword(section, keyword)
2133  CALL keyword_release(keyword)
2134 
2135  CALL keyword_create(keyword, __location__, name="C", &
2136  description="Defines the C parameter of the Buckingham potential", &
2137  usage="C {real}", type_of_var=real_t, &
2138  n_var=1, unit_str="K_e*angstrom^6")
2139  CALL section_add_keyword(section, keyword)
2140  CALL keyword_release(keyword)
2141 
2142  CALL keyword_create(keyword, __location__, name="R1", &
2143  description="Defines the upper bound of the first range ", &
2144  usage="R1 {real}", type_of_var=real_t, &
2145  n_var=1, unit_str="angstrom")
2146  CALL section_add_keyword(section, keyword)
2147  CALL keyword_release(keyword)
2148 
2149  CALL keyword_create(keyword, __location__, name="R2", &
2150  description="Defines the upper bound of the second range ", &
2151  usage="R2 {real}", type_of_var=real_t, &
2152  n_var=1, unit_str="angstrom")
2153  CALL section_add_keyword(section, keyword)
2154  CALL keyword_release(keyword)
2155 
2156  CALL keyword_create(keyword, __location__, name="R3", &
2157  description="Defines the upper bound of the third range ", &
2158  usage="R3 {real}", type_of_var=real_t, &
2159  n_var=1, unit_str="angstrom")
2160  CALL section_add_keyword(section, keyword)
2161  CALL keyword_release(keyword)
2162 
2163  CALL keyword_create(keyword, __location__, name="POLY1", &
2164  description="Coefficients of the polynomial used in the second range "// &
2165  "This keyword can be repeated several times.", &
2166  usage="POLY1 C1 C2 C3 ..", &
2167  n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2168  CALL section_add_keyword(section, keyword)
2169  CALL keyword_release(keyword)
2170 
2171  CALL keyword_create(keyword, __location__, name="POLY2", &
2172  description="Coefficients of the polynomial used in the third range "// &
2173  "This keyword can be repeated several times.", &
2174  usage="POLY1 C1 C2 C3 ..", &
2175  n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.true.)
2176  CALL section_add_keyword(section, keyword)
2177  CALL keyword_release(keyword)
2178 
2179  CALL keyword_create(keyword, __location__, name="RCUT", &
2180  description="Defines the cutoff parameter of the Buckingham potential", &
2181  usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2182  unit_str="angstrom"), &
2183  unit_str="angstrom")
2184  CALL section_add_keyword(section, keyword)
2185  CALL keyword_release(keyword)
2186 
2187  CALL keyword_create(keyword, __location__, name="RMIN", &
2188  description="Defines the lower bound of the potential. If not set the range is the"// &
2189  " full range generate by the spline", usage="RMIN {real}", &
2190  type_of_var=real_t, unit_str="angstrom")
2191  CALL section_add_keyword(section, keyword)
2192  CALL keyword_release(keyword)
2193 
2194  CALL keyword_create(keyword, __location__, name="RMAX", &
2195  description="Defines the upper bound of the potential. If not set the range is the"// &
2196  " full range generate by the spline", usage="RMAX {real}", &
2197  type_of_var=real_t, unit_str="angstrom")
2198  CALL section_add_keyword(section, keyword)
2199  CALL keyword_release(keyword)
2200 
2201  END SUBROUTINE create_buck4r_section
2202 
2203 ! **************************************************************************************************
2204 !> \brief This section specifies the input parameters for Buckingham + Morse potential type
2205 !> \param section the section to create
2206 !> \author MI
2207 ! **************************************************************************************************
2208  SUBROUTINE create_buckmorse_section(section)
2209  TYPE(section_type), POINTER :: section
2210 
2211  TYPE(keyword_type), POINTER :: keyword
2212 
2213  cpassert(.NOT. ASSOCIATED(section))
2214  CALL section_create( &
2215  section, __location__, name="BUCKMORSE", &
2216  description="This section specifies the input parameters for"// &
2217  " Buckingham plus Morse potential type"// &
2218  " Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.", &
2219  citations=(/yamada2000/), n_keywords=1, n_subsections=0, repeats=.true.)
2220 
2221  NULLIFY (keyword)
2222 
2223  CALL keyword_create(keyword, __location__, name="ATOMS", &
2224  description="Defines the atomic kind involved in the nonbond potential", &
2225  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2226  n_var=2)
2227  CALL section_add_keyword(section, keyword)
2228  CALL keyword_release(keyword)
2229 
2230  CALL keyword_create(keyword, __location__, name="F0", &
2231  description="Defines the f0 parameter of Buckingham+Morse potential", &
2232  usage="F0 {real}", type_of_var=real_t, &
2233  n_var=1, unit_str="K_e*angstrom^-1")
2234  CALL section_add_keyword(section, keyword)
2235  CALL keyword_release(keyword)
2236 
2237  CALL keyword_create(keyword, __location__, name="A1", &
2238  description="Defines the A1 parameter of Buckingham+Morse potential", &
2239  usage="A1 {real}", type_of_var=real_t, &
2240  n_var=1, unit_str="angstrom")
2241  CALL section_add_keyword(section, keyword)
2242  CALL keyword_release(keyword)
2243 
2244  CALL keyword_create(keyword, __location__, name="A2", &
2245  description="Defines the A2 parameter of Buckingham+Morse potential", &
2246  usage="A2 {real}", type_of_var=real_t, &
2247  n_var=1, unit_str="angstrom")
2248  CALL section_add_keyword(section, keyword)
2249  CALL keyword_release(keyword)
2250 
2251  CALL keyword_create(keyword, __location__, name="B1", &
2252  description="Defines the B1 parameter of Buckingham+Morse potential", &
2253  usage="B1 {real}", type_of_var=real_t, &
2254  n_var=1, unit_str="angstrom")
2255  CALL section_add_keyword(section, keyword)
2256  CALL keyword_release(keyword)
2257 
2258  CALL keyword_create(keyword, __location__, name="B2", &
2259  description="Defines the B2 parameter of Buckingham+Morse potential", &
2260  usage="B2 {real}", type_of_var=real_t, &
2261  n_var=1, unit_str="angstrom")
2262  CALL section_add_keyword(section, keyword)
2263  CALL keyword_release(keyword)
2264 
2265  CALL keyword_create(keyword, __location__, name="C", &
2266  description="Defines the C parameter of Buckingham+Morse potential", &
2267  usage="C {real}", type_of_var=real_t, &
2268  n_var=1, unit_str="K_e*angstrom^6")
2269  CALL section_add_keyword(section, keyword)
2270  CALL keyword_release(keyword)
2271 
2272  CALL keyword_create(keyword, __location__, name="D", &
2273  description="Defines the amplitude for the Morse part ", &
2274  usage="D {real}", type_of_var=real_t, &
2275  n_var=1, unit_str="K_e")
2276  CALL section_add_keyword(section, keyword)
2277  CALL keyword_release(keyword)
2278 
2279  CALL keyword_create(keyword, __location__, name="R0", &
2280  description="Defines the equilibrium distance for the Morse part ", &
2281  usage="R0 {real}", type_of_var=real_t, &
2282  n_var=1, unit_str="angstrom")
2283  CALL section_add_keyword(section, keyword)
2284  CALL keyword_release(keyword)
2285 
2286  CALL keyword_create(keyword, __location__, name="Beta", &
2287  description="Defines the width for the Morse part ", &
2288  usage="Beta {real}", type_of_var=real_t, &
2289  n_var=1, unit_str="angstrom^-1")
2290  CALL section_add_keyword(section, keyword)
2291  CALL keyword_release(keyword)
2292 
2293  CALL keyword_create(keyword, __location__, name="RCUT", &
2294  description="Defines the cutoff parameter of the Buckingham potential", &
2295  usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, &
2296  unit_str="angstrom"), &
2297  unit_str="angstrom")
2298  CALL section_add_keyword(section, keyword)
2299  CALL keyword_release(keyword)
2300 
2301  CALL keyword_create(keyword, __location__, name="RMIN", &
2302  description="Defines the lower bound of the potential. If not set the range is the"// &
2303  " full range generate by the spline", usage="RMIN {real}", &
2304  type_of_var=real_t, unit_str="angstrom")
2305  CALL section_add_keyword(section, keyword)
2306  CALL keyword_release(keyword)
2307 
2308  CALL keyword_create(keyword, __location__, name="RMAX", &
2309  description="Defines the upper bound of the potential. If not set the range is the"// &
2310  " full range generate by the spline", usage="RMAX {real}", &
2311  type_of_var=real_t, unit_str="angstrom")
2312  CALL section_add_keyword(section, keyword)
2313  CALL keyword_release(keyword)
2314 
2315  END SUBROUTINE create_buckmorse_section
2316 
2317 ! **************************************************************************************************
2318 !> \brief This section specifies the input parameters for Tersoff potential type
2319 !> (Tersoff, J. PRB 39(8), 5566, 1989)
2320 !> \param section ...
2321 ! **************************************************************************************************
2322  SUBROUTINE create_tersoff_section(section)
2323  TYPE(section_type), POINTER :: section
2324 
2325  TYPE(keyword_type), POINTER :: keyword
2326 
2327  cpassert(.NOT. ASSOCIATED(section))
2328  CALL section_create(section, __location__, name="TERSOFF", &
2329  description="This section specifies the input parameters for Tersoff potential type.", &
2330  citations=(/tersoff1988/), n_keywords=1, n_subsections=0, repeats=.true.)
2331 
2332  NULLIFY (keyword)
2333 
2334  CALL keyword_create(keyword, __location__, name="ATOMS", &
2335  description="Defines the atomic kind involved in the nonbond potential", &
2336  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2337  n_var=2)
2338  CALL section_add_keyword(section, keyword)
2339  CALL keyword_release(keyword)
2340 
2341  CALL keyword_create(keyword, __location__, name="A", &
2342  description="Defines the A parameter of Tersoff potential", &
2343  usage="A {real}", type_of_var=real_t, &
2344  default_r_val=cp_unit_to_cp2k(value=1.8308e3_dp, &
2345  unit_str="eV"), &
2346  n_var=1, unit_str="eV")
2347  CALL section_add_keyword(section, keyword)
2348  CALL keyword_release(keyword)
2349 
2350  CALL keyword_create(keyword, __location__, name="B", &
2351  description="Defines the B parameter of Tersoff potential", &
2352  usage="B {real}", type_of_var=real_t, &
2353  default_r_val=cp_unit_to_cp2k(value=4.7118e2_dp, &
2354  unit_str="eV"), &
2355  n_var=1, unit_str="eV")
2356  CALL section_add_keyword(section, keyword)
2357  CALL keyword_release(keyword)
2358 
2359  CALL keyword_create(keyword, __location__, name="lambda1", &
2360  description="Defines the lambda1 parameter of Tersoff potential", &
2361  usage="lambda1 {real}", type_of_var=real_t, &
2362  default_r_val=cp_unit_to_cp2k(value=2.4799_dp, &
2363  unit_str="angstrom^-1"), &
2364  n_var=1, unit_str="angstrom^-1")
2365  CALL section_add_keyword(section, keyword)
2366  CALL keyword_release(keyword)
2367 
2368  CALL keyword_create(keyword, __location__, name="lambda2", &
2369  description="Defines the lambda2 parameter of Tersoff potential", &
2370  usage="lambda2 {real}", type_of_var=real_t, &
2371  default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2372  unit_str="angstrom^-1"), &
2373  n_var=1, unit_str="angstrom^-1")
2374  CALL section_add_keyword(section, keyword)
2375  CALL keyword_release(keyword)
2376 
2377  CALL keyword_create(keyword, __location__, name="alpha", &
2378  description="Defines the alpha parameter of Tersoff potential", &
2379  usage="alpha {real}", type_of_var=real_t, &
2380  default_r_val=0.0_dp, &
2381  n_var=1)
2382  CALL section_add_keyword(section, keyword)
2383  CALL keyword_release(keyword)
2384 
2385  CALL keyword_create(keyword, __location__, name="beta", &
2386  description="Defines the beta parameter of Tersoff potential", &
2387  usage="beta {real}", type_of_var=real_t, &
2388  default_r_val=1.0999e-6_dp, &
2389  n_var=1, unit_str="")
2390  CALL section_add_keyword(section, keyword)
2391  CALL keyword_release(keyword)
2392 
2393  CALL keyword_create(keyword, __location__, name="n", &
2394  description="Defines the n parameter of Tersoff potential", &
2395  usage="n {real}", type_of_var=real_t, &
2396  default_r_val=7.8734e-1_dp, &
2397  n_var=1, unit_str="")
2398  CALL section_add_keyword(section, keyword)
2399  CALL keyword_release(keyword)
2400 
2401  CALL keyword_create(keyword, __location__, name="c", &
2402  description="Defines the c parameter of Tersoff potential", &
2403  usage="c {real}", type_of_var=real_t, &
2404  default_r_val=1.0039e5_dp, &
2405  n_var=1, unit_str="")
2406  CALL section_add_keyword(section, keyword)
2407  CALL keyword_release(keyword)
2408 
2409  CALL keyword_create(keyword, __location__, name="d", &
2410  description="Defines the d parameter of Tersoff potential", &
2411  usage="d {real}", type_of_var=real_t, &
2412  default_r_val=1.6218e1_dp, &
2413  n_var=1, unit_str="")
2414  CALL section_add_keyword(section, keyword)
2415  CALL keyword_release(keyword)
2416 
2417  CALL keyword_create(keyword, __location__, name="h", &
2418  description="Defines the h parameter of Tersoff potential", &
2419  usage="h {real}", type_of_var=real_t, &
2420  default_r_val=-5.9826e-1_dp, &
2421  n_var=1, unit_str="")
2422  CALL section_add_keyword(section, keyword)
2423  CALL keyword_release(keyword)
2424 
2425  CALL keyword_create(keyword, __location__, name="lambda3", &
2426  description="Defines the lambda3 parameter of Tersoff potential", &
2427  usage="lambda3 {real}", type_of_var=real_t, &
2428  default_r_val=cp_unit_to_cp2k(value=1.7322_dp, &
2429  unit_str="angstrom^-1"), &
2430  n_var=1, unit_str="angstrom^-1")
2431  CALL section_add_keyword(section, keyword)
2432  CALL keyword_release(keyword)
2433 
2434  CALL keyword_create(keyword, __location__, name="bigR", &
2435  description="Defines the bigR parameter of Tersoff potential", &
2436  usage="bigR {real}", type_of_var=real_t, &
2437  default_r_val=cp_unit_to_cp2k(value=2.85_dp, &
2438  unit_str="angstrom"), &
2439  n_var=1, unit_str="angstrom")
2440  CALL section_add_keyword(section, keyword)
2441  CALL keyword_release(keyword)
2442 
2443  CALL keyword_create(keyword, __location__, name="bigD", &
2444  description="Defines the D parameter of Tersoff potential", &
2445  usage="bigD {real}", type_of_var=real_t, &
2446  default_r_val=cp_unit_to_cp2k(value=0.15_dp, &
2447  unit_str="angstrom"), &
2448  n_var=1, unit_str="angstrom")
2449  CALL section_add_keyword(section, keyword)
2450  CALL keyword_release(keyword)
2451 
2452  CALL keyword_create(keyword, __location__, name="RCUT", &
2453  description="Defines the cutoff parameter of the tersoff potential."// &
2454  " This parameter is in principle already defined by the values of"// &
2455  " bigD and bigR. But it is necessary to define it when using the tersoff"// &
2456  " in conjunction with other potentials (for the same atomic pair) in order to have"// &
2457  " the same consistent definition of RCUT for all potentials.", &
2458  usage="RCUT {real}", type_of_var=real_t, &
2459  n_var=1, unit_str="angstrom")
2460  CALL section_add_keyword(section, keyword)
2461  CALL keyword_release(keyword)
2462 
2463  END SUBROUTINE create_tersoff_section
2464 
2465 ! **************************************************************************************************
2466 !> \brief This section specifies the input parameters for Siepmann-Sprik
2467 !> potential type
2468 !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995)
2469 !> \param section ...
2470 ! **************************************************************************************************
2471  SUBROUTINE create_siepmann_section(section)
2472  TYPE(section_type), POINTER :: section
2473 
2474  TYPE(keyword_type), POINTER :: keyword
2475 
2476  cpassert(.NOT. ASSOCIATED(section))
2477  CALL section_create(section, __location__, name="SIEPMANN", &
2478  description="This section specifies the input parameters for the"// &
2479  " Siepmann-Sprik potential type. Consists of 4 terms:"// &
2480  " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// &
2481  " have to be given via the GENPOT section. The terms T3+T4"// &
2482  " are obtained from the SIEPMANN section. The Siepmann-Sprik"// &
2483  " potential is designed for water-metal chemisorption.", &
2484  citations=(/siepmann1995/), n_keywords=1, n_subsections=0, repeats=.true.)
2485 
2486  NULLIFY (keyword)
2487 
2488  CALL keyword_create(keyword, __location__, name="ATOMS", &
2489  description="Defines the atomic kind involved in the nonbond potential", &
2490  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2491  n_var=2)
2492  CALL section_add_keyword(section, keyword)
2493  CALL keyword_release(keyword)
2494 
2495  CALL keyword_create(keyword, __location__, name="B", &
2496  description="Defines the B parameter of Siepmann potential", &
2497  usage="B {real}", type_of_var=real_t, &
2498  default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2499  unit_str="angstrom"), &
2500  n_var=1, unit_str="angstrom")
2501  CALL section_add_keyword(section, keyword)
2502  CALL keyword_release(keyword)
2503 
2504  CALL keyword_create(keyword, __location__, name="D", &
2505  description="Defines the D parameter of Siepmann potential", &
2506  usage="D {real}", type_of_var=real_t, &
2507  default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2508  unit_str="internal_cp2k"), &
2509  n_var=1, unit_str="internal_cp2k")
2510  CALL section_add_keyword(section, keyword)
2511  CALL keyword_release(keyword)
2512 
2513  CALL keyword_create(keyword, __location__, name="E", &
2514  description="Defines the E parameter of Siepmann potential", &
2515  usage="E {real}", type_of_var=real_t, &
2516  default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2517  unit_str="internal_cp2k"), &
2518  n_var=1, unit_str="internal_cp2k")
2519  CALL section_add_keyword(section, keyword)
2520  CALL keyword_release(keyword)
2521 
2522  CALL keyword_create(keyword, __location__, name="F", &
2523  description="Defines the F parameter of Siepmann potential", &
2524  usage="B {real}", type_of_var=real_t, &
2525  default_r_val=13.3_dp, n_var=1)
2526  CALL section_add_keyword(section, keyword)
2527  CALL keyword_release(keyword)
2528 !
2529  CALL keyword_create(keyword, __location__, name="beta", &
2530  description="Defines the beta parameter of Siepmann potential", &
2531  usage="beta {real}", type_of_var=real_t, &
2532  default_r_val=10.0_dp, n_var=1)
2533  CALL section_add_keyword(section, keyword)
2534  CALL keyword_release(keyword)
2535 !
2536  CALL keyword_create(keyword, __location__, name="RCUT", &
2537  description="Defines the cutoff parameter of Siepmann potential", &
2538  usage="RCUT {real}", type_of_var=real_t, &
2539  default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2540  unit_str="angstrom"), &
2541  n_var=1, unit_str="angstrom")
2542  CALL section_add_keyword(section, keyword)
2543  CALL keyword_release(keyword)
2544 !
2545  CALL keyword_create(keyword, __location__, name="ALLOW_OH_FORMATION", &
2546  description=" The Siepmann-Sprik potential is actually designed for intact"// &
2547  " water molecules only. If water is treated at the QM level,"// &
2548  " water molecules can potentially dissociate, i.e."// &
2549  " some O-H bonds might be stretched leading temporarily"// &
2550  " to the formation of OH- ions. This keyword allows the"// &
2551  " the formation of such ions. The T3 term (dipole term)"// &
2552  " is then switched off for evaluating the interaction"// &
2553  " between the OH- ion and the metal.", &
2554  usage="ALLOW_OH_FORMATION TRUE", &
2555  default_l_val=.false., lone_keyword_l_val=.true.)
2556  CALL section_add_keyword(section, keyword)
2557  CALL keyword_release(keyword)
2558 
2559  CALL keyword_create(keyword, __location__, name="ALLOW_H3O_FORMATION", &
2560  description=" The Siepmann-Sprik potential is designed for intact water"// &
2561  " molecules only. If water is treated at the QM level"// &
2562  " and an acid is present, hydronium ions might occur."// &
2563  " This keyword allows the formation of hydronium ions."// &
2564  " The T3 term (dipole term) is switched off for evaluating"// &
2565  " the interaction between hydronium and the metal.", &
2566  usage="ALLOW_H3O_FORMATION TRUE", &
2567  default_l_val=.false., lone_keyword_l_val=.true.)
2568  CALL section_add_keyword(section, keyword)
2569  CALL keyword_release(keyword)
2570 
2571  CALL keyword_create(keyword, __location__, name="ALLOW_O_FORMATION", &
2572  description=" The Siepmann-Sprik potential is actually designed for intact"// &
2573  " water molecules only. If water is treated at the QM level,"// &
2574  " water molecules can potentially dissociate, i.e."// &
2575  " some O-H bonds might be stretched leading temporarily"// &
2576  " to the formation of O^2- ions. This keyword allows the"// &
2577  " the formation of such ions. The T3 term (dipole term)"// &
2578  " is then switched off for evaluating the interaction"// &
2579  " between the O^2- ion and the metal.", &
2580  usage="ALLOW_O2-_FORMATION TRUE", &
2581  default_l_val=.false., lone_keyword_l_val=.true.)
2582  CALL section_add_keyword(section, keyword)
2583  CALL keyword_release(keyword)
2584 
2585  END SUBROUTINE create_siepmann_section
2586 
2587 ! **************************************************************************************************
2588 !> \brief This section specifies the input parameters for GAL19
2589 !> potential type
2590 !> (??)
2591 !> \param section ...
2592 ! **************************************************************************************************
2593  SUBROUTINE create_gal_section(section)
2594  TYPE(section_type), POINTER :: section
2595 
2596  TYPE(keyword_type), POINTER :: keyword
2597  TYPE(section_type), POINTER :: subsection
2598 
2599  cpassert(.NOT. ASSOCIATED(section))
2600  CALL section_create(section, __location__, name="GAL19", &
2601  description="Implementation of the GAL19 forcefield, see associated paper", &
2602  citations=(/clabaut2020/), n_keywords=1, n_subsections=1, repeats=.true.)
2603 
2604  NULLIFY (keyword, subsection)
2605 
2606  CALL keyword_create(keyword, __location__, name="ATOMS", &
2607  description="Defines the atomic kind involved in the nonbond potential", &
2608  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2609  n_var=2)
2610  CALL section_add_keyword(section, keyword)
2611  CALL keyword_release(keyword)
2612 
2613  CALL keyword_create(keyword, __location__, name="METALS", &
2614  description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2615  usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2616  n_var=2)
2617  CALL section_add_keyword(section, keyword)
2618  CALL keyword_release(keyword)
2619 
2620  CALL keyword_create(keyword, __location__, name="epsilon", &
2621  description="Defines the epsilon_a parameter of GAL19 potential", &
2622  usage="epsilon {real}", type_of_var=real_t, &
2623  default_r_val=cp_unit_to_cp2k(value=0.6_dp, &
2624  unit_str="kcalmol"), &
2625  n_var=1, unit_str="kcalmol")
2626  CALL section_add_keyword(section, keyword)
2627  CALL keyword_release(keyword)
2628 
2629  CALL keyword_create(keyword, __location__, name="bxy", &
2630  description="Defines the b perpendicular parameter of GAL19 potential", &
2631  usage="bxy {real}", type_of_var=real_t, &
2632  default_r_val=cp_unit_to_cp2k(value=3.688388_dp, &
2633  unit_str="internal_cp2k"), &
2634  n_var=1, unit_str="angstrom^-2")
2635  CALL section_add_keyword(section, keyword)
2636  CALL keyword_release(keyword)
2637 
2638  CALL keyword_create(keyword, __location__, name="bz", &
2639  description="Defines the b parallel parameter of GAL19 potential", &
2640  usage="bz {real}", type_of_var=real_t, &
2641  default_r_val=cp_unit_to_cp2k(value=9.069025_dp, &
2642  unit_str="internal_cp2k"), &
2643  n_var=1, unit_str="angstrom^-2")
2644  CALL section_add_keyword(section, keyword)
2645  CALL keyword_release(keyword)
2646 
2647  CALL keyword_create(keyword, __location__, name="r", &
2648  description="Defines the R_0 parameters of GAL19 potential for the two METALS. "// &
2649  "This is the only parameter that is shared between the two section of the "// &
2650  "forcefield in the case of two metals (alloy). "// &
2651  "If one metal only is present, a second number should be given but won't be read", &
2652  usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2653  CALL section_add_keyword(section, keyword)
2654  CALL keyword_release(keyword)
2655 
2656  CALL keyword_create(keyword, __location__, name="a1", &
2657  description="Defines the a1 parameter of GAL19 potential", &
2658  usage="a1 {real}", type_of_var=real_t, &
2659  default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2660  CALL section_add_keyword(section, keyword)
2661  CALL keyword_release(keyword)
2662 
2663  CALL keyword_create(keyword, __location__, name="a2", &
2664  description="Defines the a2 parameter of GAL19 potential", &
2665  usage="a2 {real}", type_of_var=real_t, &
2666  default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2667  CALL section_add_keyword(section, keyword)
2668  CALL keyword_release(keyword)
2669 
2670  CALL keyword_create(keyword, __location__, name="a3", &
2671  description="Defines the a3 parameter of GAL19 potential", &
2672  usage="a3 {real}", type_of_var=real_t, &
2673  default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2674  CALL section_add_keyword(section, keyword)
2675  CALL keyword_release(keyword)
2676 
2677  CALL keyword_create(keyword, __location__, name="a4", &
2678  description="Defines the a4 parameter of GAL19 potential", &
2679  usage="a4 {real}", type_of_var=real_t, &
2680  default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2681  CALL section_add_keyword(section, keyword)
2682  CALL keyword_release(keyword)
2683 
2684  CALL keyword_create(keyword, __location__, name="A", &
2685  description="Defines the A parameter of GAL19 potential", &
2686  usage="A {real}", type_of_var=real_t, &
2687  default_r_val=10.0_dp, n_var=1, unit_str="kcalmol")
2688  CALL section_add_keyword(section, keyword)
2689  CALL keyword_release(keyword)
2690 
2691  CALL keyword_create(keyword, __location__, name="B", &
2692  description="Defines the B parameter of GAL19 potential", &
2693  usage="B {real}", type_of_var=real_t, &
2694  default_r_val=10.0_dp, n_var=1, unit_str="angstrom^-1")
2695  CALL section_add_keyword(section, keyword)
2696  CALL keyword_release(keyword)
2697 
2698  CALL keyword_create(keyword, __location__, name="C", &
2699  description="Defines the C parameter of GAL19 potential", &
2700  usage="C {real}", type_of_var=real_t, &
2701  default_r_val=10.0_dp, n_var=1, unit_str="angstrom^6*kcalmol")
2702  CALL section_add_keyword(section, keyword)
2703  CALL keyword_release(keyword)
2704 
2705  CALL keyword_create(keyword, __location__, name="RCUT", &
2706  description="Defines the cutoff parameter of GAL19 potential", &
2707  usage="RCUT {real}", type_of_var=real_t, &
2708  default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2709  unit_str="angstrom"), &
2710  n_var=1, unit_str="angstrom")
2711  CALL section_add_keyword(section, keyword)
2712  CALL keyword_release(keyword)
2713  CALL keyword_create(keyword, __location__, name="Fit_express", &
2714  description="Demands the particular output needed to a least square fit", &
2715  usage="Fit_express TRUE", &
2716  default_l_val=.false., lone_keyword_l_val=.true.)
2717  CALL section_add_keyword(section, keyword)
2718  CALL keyword_release(keyword)
2719  CALL create_gcn_section(subsection)
2720  CALL section_add_subsection(section, subsection)
2721  CALL section_release(subsection)
2722 
2723  END SUBROUTINE create_gal_section
2724 
2725 ! **************************************************************************************************
2726 !> \brief This section specifies the input parameters for GAL21
2727 !> potential type
2728 !> (??)
2729 !> \param section ...
2730 ! **************************************************************************************************
2731  SUBROUTINE create_gal21_section(section)
2732  TYPE(section_type), POINTER :: section
2733 
2734  TYPE(keyword_type), POINTER :: keyword
2735  TYPE(section_type), POINTER :: subsection
2736 
2737  cpassert(.NOT. ASSOCIATED(section))
2738  CALL section_create(section, __location__, name="GAL21", &
2739  description="Implementation of the GAL21 forcefield, see associated paper", &
2740  citations=(/clabaut2021/), n_keywords=1, n_subsections=1, repeats=.true.)
2741 
2742  NULLIFY (keyword, subsection)
2743 
2744  CALL keyword_create(keyword, __location__, name="ATOMS", &
2745  description="Defines the atomic kind involved in the nonbond potential", &
2746  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2747  n_var=2)
2748  CALL section_add_keyword(section, keyword)
2749  CALL keyword_release(keyword)
2750 
2751  CALL keyword_create(keyword, __location__, name="METALS", &
2752  description="Defines the two atomic kinds to be considered as part of the metallic phase in the system", &
2753  usage="METALS {KIND1} {KIND2} ..", type_of_var=char_t, &
2754  n_var=2)
2755  CALL section_add_keyword(section, keyword)
2756  CALL keyword_release(keyword)
2757 
2758  CALL keyword_create(keyword, __location__, name="epsilon", &
2759  description="Defines the epsilon parameter of GAL21 potential", &
2760  usage="epsilon {real} {real} {real}", type_of_var=real_t, &
2761  n_var=3, unit_str="kcalmol")
2762  CALL section_add_keyword(section, keyword)
2763  CALL keyword_release(keyword)
2764 
2765  CALL keyword_create(keyword, __location__, name="bxy", &
2766  description="Defines the b perpendicular parameter of GAL21 potential", &
2767  usage="bxy {real} {real}", type_of_var=real_t, &
2768  n_var=2, unit_str="angstrom^-2")
2769  CALL section_add_keyword(section, keyword)
2770  CALL keyword_release(keyword)
2771 
2772  CALL keyword_create(keyword, __location__, name="bz", &
2773  description="Defines the b parallel parameter of GAL21 potential", &
2774  usage="bz {real} {real}", type_of_var=real_t, &
2775  n_var=2, unit_str="angstrom^-2")
2776  CALL section_add_keyword(section, keyword)
2777  CALL keyword_release(keyword)
2778 
2779  CALL keyword_create(keyword, __location__, name="r", &
2780  description="Defines the R_0 parameters of GAL21 potential for the two METALS. "// &
2781  "This is the only parameter that is shared between the two section of "// &
2782  "the forcefield in the case of two metals (alloy). "// &
2783  "If one metal only is present, a second number should be given but won't be read", &
2784  usage="r {real} {real}", type_of_var=real_t, n_var=2, unit_str="angstrom")
2785  CALL section_add_keyword(section, keyword)
2786  CALL keyword_release(keyword)
2787 
2788  CALL keyword_create(keyword, __location__, name="a1", &
2789  description="Defines the a1 parameter of GAL21 potential", &
2790  usage="a1 {real} {real} {real}", type_of_var=real_t, &
2791  n_var=3, unit_str="kcalmol")
2792  CALL section_add_keyword(section, keyword)
2793  CALL keyword_release(keyword)
2794 
2795  CALL keyword_create(keyword, __location__, name="a2", &
2796  description="Defines the a2 parameter of GAL21 potential", &
2797  usage="a2 {real} {real} {real}", type_of_var=real_t, &
2798  n_var=3, unit_str="kcalmol")
2799  CALL section_add_keyword(section, keyword)
2800  CALL keyword_release(keyword)
2801 
2802  CALL keyword_create(keyword, __location__, name="a3", &
2803  description="Defines the a3 parameter of GAL21 potential", &
2804  usage="a3 {real} {real} {real}", type_of_var=real_t, &
2805  n_var=3, unit_str="kcalmol")
2806  CALL section_add_keyword(section, keyword)
2807  CALL keyword_release(keyword)
2808 
2809  CALL keyword_create(keyword, __location__, name="a4", &
2810  description="Defines the a4 parameter of GAL21 potential", &
2811  usage="a4 {real} {real} {real}", type_of_var=real_t, &
2812  n_var=3, unit_str="kcalmol")
2813  CALL section_add_keyword(section, keyword)
2814  CALL keyword_release(keyword)
2815 
2816  CALL keyword_create(keyword, __location__, name="A", &
2817  description="Defines the A parameter of GAL21 potential", &
2818  usage="A {real} {real}", type_of_var=real_t, &
2819  n_var=2, unit_str="kcalmol")
2820  CALL section_add_keyword(section, keyword)
2821  CALL keyword_release(keyword)
2822 
2823  CALL keyword_create(keyword, __location__, name="B", &
2824  description="Defines the B parameter of GAL21 potential", &
2825  usage="B {real} {real}", type_of_var=real_t, &
2826  n_var=2, unit_str="angstrom^-1")
2827  CALL section_add_keyword(section, keyword)
2828  CALL keyword_release(keyword)
2829 
2830  CALL keyword_create(keyword, __location__, name="C", &
2831  description="Defines the C parameter of GAL21 potential", &
2832  usage="C {real}", type_of_var=real_t, &
2833  n_var=1, unit_str="angstrom^6*kcalmol")
2834  CALL section_add_keyword(section, keyword)
2835  CALL keyword_release(keyword)
2836 
2837  CALL keyword_create(keyword, __location__, name="AH", &
2838  description="Defines the AH parameter of GAL21 potential", &
2839  usage="AH {real} {real}", type_of_var=real_t, &
2840  n_var=2, unit_str="kcalmol")
2841  CALL section_add_keyword(section, keyword)
2842  CALL keyword_release(keyword)
2843 
2844  CALL keyword_create(keyword, __location__, name="BH", &
2845  description="Defines the BH parameter of GAL21 potential", &
2846  usage="BH {real} {real}", type_of_var=real_t, &
2847  n_var=2, unit_str="angstrom^-1")
2848  CALL section_add_keyword(section, keyword)
2849  CALL keyword_release(keyword)
2850 
2851  CALL keyword_create(keyword, __location__, name="RCUT", &
2852  description="Defines the cutoff parameter of GAL21 potential", &
2853  usage="RCUT {real}", type_of_var=real_t, &
2854  default_r_val=cp_unit_to_cp2k(value=3.2_dp, &
2855  unit_str="angstrom"), &
2856  n_var=1, unit_str="angstrom")
2857  CALL section_add_keyword(section, keyword)
2858  CALL keyword_release(keyword)
2859 
2860  CALL keyword_create(keyword, __location__, name="Fit_express", &
2861  description="Demands the particular output needed to a least square fit", &
2862  usage="Fit_express TRUE", &
2863  default_l_val=.false., lone_keyword_l_val=.true.)
2864  CALL section_add_keyword(section, keyword)
2865  CALL keyword_release(keyword)
2866 
2867  CALL create_gcn_section(subsection)
2868  CALL section_add_subsection(section, subsection)
2869  CALL section_release(subsection)
2870 
2871  END SUBROUTINE create_gal21_section
2872 
2873 ! **************************************************************************************************
2874 !> \brief This section specifies the input parameters for TABPOT potential type
2875 !> \param section the section to create
2876 !> \author teo, Alex Mironenko, Da Teng
2877 ! **************************************************************************************************
2878  SUBROUTINE create_tabpot_section(section)
2879 
2880  TYPE(section_type), POINTER :: section
2881 
2882  TYPE(keyword_type), POINTER :: keyword
2883 
2884  cpassert(.NOT. ASSOCIATED(section))
2885 
2886  CALL section_create(section, __location__, name="TABPOT", &
2887  description="This section specifies the input parameters for TABPOT potential type.", &
2888  n_keywords=1, n_subsections=0, repeats=.true.)
2889 
2890  NULLIFY (keyword)
2891  CALL keyword_create(keyword, __location__, name="ATOMS", &
2892  description="Defines the atomic kind involved", &
2893  usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, &
2894  n_var=2)
2895  CALL section_add_keyword(section, keyword)
2896  CALL keyword_release(keyword)
2897 
2898  CALL keyword_create(keyword, __location__, name="PARM_FILE_NAME", &
2899  variants=(/"PARMFILE"/), &
2900  description="Specifies the filename that contains the tabulated NONBONDED potential. "// &
2901  "File structure: the third line of the potential file contains a title. "// &
2902  "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// &
2903  "Follow "// &
2904  "in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A]", &
2905  usage="PARM_FILE_NAME {FILENAME}", default_lc_val="")
2906  CALL section_add_keyword(section, keyword)
2907  CALL keyword_release(keyword)
2908 
2909  END SUBROUTINE create_tabpot_section
2910 
2911 ! **************************************************************************************************
2912 !> \brief This section specifies the input parameters for the subsection GCN of GAL19 and GAL21
2913 !> potential type
2914 !> (??)
2915 !> \param section ...
2916 ! **************************************************************************************************
2917  SUBROUTINE create_gcn_section(section)
2918  TYPE(section_type), POINTER :: section
2919 
2920  TYPE(keyword_type), POINTER :: keyword
2921 
2922  cpassert(.NOT. ASSOCIATED(section))
2923  CALL section_create(section, __location__, name="GCN", &
2924  description="Allow to specify the generalized coordination number of the atoms. "// &
2925  "Those numbers msust be generated by another program ", &
2926  n_keywords=1, n_subsections=0, repeats=.false.)
2927 
2928  NULLIFY (keyword)
2929  CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
2930  description="Value of the GCN for the individual atom. Order MUST reflect"// &
2931  " the one specified for the geometry.", repeats=.true., usage="{Real}", &
2932  default_r_val=0.0_dp, type_of_var=real_t)
2933  CALL section_add_keyword(section, keyword)
2934  CALL keyword_release(keyword)
2935 
2936  END SUBROUTINE create_gcn_section
2937 
2938 ! **************************************************************************************************
2939 !> \brief creates the input section for the qs part
2940 !> \param print_key ...
2941 !> \param label ...
2942 !> \param print_level ...
2943 !> \author teo
2944 ! **************************************************************************************************
2945  SUBROUTINE create_dipoles_section(print_key, label, print_level)
2946  TYPE(section_type), POINTER :: print_key
2947  CHARACTER(LEN=*), INTENT(IN) :: label
2948  INTEGER, INTENT(IN) :: print_level
2949 
2950  TYPE(keyword_type), POINTER :: keyword
2951 
2952  cpassert(.NOT. ASSOCIATED(print_key))
2953  CALL cp_print_key_section_create(print_key, __location__, name=trim(label), &
2954  description="Section controlling the calculation of "//trim(label)//"."// &
2955  " Note that the result in the periodic case might be defined modulo a certain period,"// &
2956  " determined by the lattice vectors. During MD, this can lead to jumps.", &
2957  print_level=print_level, filename="__STD_OUT__")
2958 
2959  NULLIFY (keyword)
2960  CALL keyword_create(keyword, __location__, &
2961  name="PERIODIC", &
2962  description=operator"Use Berry phase formula (PERIODIC=T) or simple (PERIODIC=F). "// &
2963  "The latter normally requires that the CELL is periodic NONE.", &
2964  usage="PERIODIC {logical}", &
2965  repeats=.false., &
2966  n_var=1, &
2967  default_l_val=.true., lone_keyword_l_val=.true.)
2968  CALL section_add_keyword(print_key, keyword)
2969  CALL keyword_release(keyword)
2970 
2971  CALL keyword_create(keyword, __location__, name="REFERENCE", &
2972  variants=s2a("REF"), &
2973  description="Define the reference point for the calculation of the electrostatic moment.", &
2974  usage="REFERENCE COM", &
2975  enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), &
2976  enum_desc=s2a("Use Center of Mass", &
2977  "Use Center of Atomic Charges", &
2978  "Use User Defined Point (Keyword:REF_POINT)", &
2979  "Use Origin of Coordinate System"), &
2980  enum_i_vals=(/use_mom_ref_com, &
2981  use_mom_ref_coac, &
2982  use_mom_ref_user, &
2983  use_mom_ref_zero/), &
2984  default_i_val=use_mom_ref_zero)
2985  CALL section_add_keyword(print_key, keyword)
2986  CALL keyword_release(keyword)
2987 
2988  CALL keyword_create(keyword, __location__, name="REFERENCE_POINT", &
2989  variants=s2a("REF_POINT"), &
2990  description="Fixed reference point for the calculations of the electrostatic moment.", &
2991  usage="REFERENCE_POINT x y z", &
2992  repeats=.false., &
2993  n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), &
2994  type_of_var=real_t, &
2995  unit_str='bohr')
2996  CALL section_add_keyword(print_key, keyword)
2997  CALL keyword_release(keyword)
2998  END SUBROUTINE create_dipoles_section
2999 
3000 END MODULE input_cp2k_mm
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::tosi1964b
integer, save, public tosi1964b
Definition: bibliography.F:43
bibliography::tersoff1988
integer, save, public tersoff1988
Definition: bibliography.F:43
bibliography::quip_ref
integer, save, public quip_ref
Definition: bibliography.F:43
bibliography::dick1958
integer, save, public dick1958
Definition: bibliography.F:43
bibliography::foiles1986
integer, save, public foiles1986
Definition: bibliography.F:43
bibliography::devynck2012
integer, save, public devynck2012
Definition: bibliography.F:43
bibliography::tosi1964a
integer, save, public tosi1964a
Definition: bibliography.F:43
bibliography::siepmann1995
integer, save, public siepmann1995
Definition: bibliography.F:43
bibliography::zeng2023
integer, save, public zeng2023
Definition: bibliography.F:43
bibliography::yamada2000
integer, save, public yamada2000
Definition: bibliography.F:43
bibliography::batzner2022
integer, save, public batzner2022
Definition: bibliography.F:43
bibliography::mitchell1993
integer, save, public mitchell1993
Definition: bibliography.F:43
bibliography::musaelian2023
integer, save, public musaelian2023
Definition: bibliography.F:43
bibliography::clabaut2021
integer, save, public clabaut2021
Definition: bibliography.F:43
bibliography::wang2018
integer, save, public wang2018
Definition: bibliography.F:43
bibliography::clabaut2020
integer, save, public clabaut2020
Definition: bibliography.F:43
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::debug_print_level
integer, parameter, public debug_print_level
Definition: cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition: cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition: cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition: cp_output_handling.F:73
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition: cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition: cp_output_handling.F:174
cp_units
unit conversion facility
Definition: cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition: cp_units.F:1150
force_field_kind_types
Define all structure types related to force field kinds.
Definition: force_field_kind_types.F:14
force_field_kind_types::do_ff_legendre
integer, parameter, public do_ff_legendre
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_undef
integer, parameter, public do_ff_undef
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_mm4
integer, parameter, public do_ff_mm4
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_charmm
integer, parameter, public do_ff_charmm
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_mm3
integer, parameter, public do_ff_mm3
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_g87
integer, parameter, public do_ff_g87
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_g96
integer, parameter, public do_ff_g96
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_morse
integer, parameter, public do_ff_morse
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_mm2
integer, parameter, public do_ff_mm2
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_harmonic
integer, parameter, public do_ff_harmonic
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_amber
integer, parameter, public do_ff_amber
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_mixed_bend_stretch
integer, parameter, public do_ff_mixed_bend_stretch
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_cubic
integer, parameter, public do_ff_cubic
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_quartic
integer, parameter, public do_ff_quartic
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_fues
integer, parameter, public do_ff_fues
Definition: force_field_kind_types.F:25
force_field_kind_types::do_ff_opls
integer, parameter, public do_ff_opls
Definition: force_field_kind_types.F:25
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::use_mom_ref_coac
integer, parameter, public use_mom_ref_coac
Definition: input_constants.F:496
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition: input_constants.F:496
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition: input_constants.F:496
input_constants::use_mom_ref_zero
integer, parameter, public use_mom_ref_zero
Definition: input_constants.F:496
input_cp2k_field
function that build the field section of the input
Definition: input_cp2k_field.F:14
input_cp2k_field::create_per_efield_section
subroutine, public create_per_efield_section(section)
creates the section for static periodic fields
Definition: input_cp2k_field.F:52
input_cp2k_mm
creates the mm section of the input
Definition: input_cp2k_mm.F:16
input_cp2k_mm::create_genpot_section
subroutine, public create_genpot_section(section)
This section specifies the input parameters for a generic potential form.
Definition: input_cp2k_mm.F:1296
input_cp2k_mm::create_williams_section
subroutine, public create_williams_section(section)
This section specifies the input parameters for Williams potential type.
Definition: input_cp2k_mm.F:1712
input_cp2k_mm::create_goodwin_section
subroutine, public create_goodwin_section(section)
This section specifies the input parameters for Goodwin potential type.
Definition: input_cp2k_mm.F:1782
input_cp2k_mm::create_dipoles_section
subroutine, public create_dipoles_section(print_key, label, print_level)
creates the input section for the qs part
Definition: input_cp2k_mm.F:2946
input_cp2k_mm::create_charge_section
subroutine, public create_charge_section(section)
This section specifies the charge of the MM atoms.
Definition: input_cp2k_mm.F:869
input_cp2k_mm::create_nonbonded14_section
subroutine, public create_nonbonded14_section(section)
This section specifies the input parameters for 1-4 NON-BONDED Interactions.
Definition: input_cp2k_mm.F:1122
input_cp2k_mm::create_mm_section
subroutine, public create_mm_section(section)
Create the input section for FIST.. Come on.. Let's get woohooo.
Definition: input_cp2k_mm.F:76
input_cp2k_mm::create_lj_section
subroutine, public create_lj_section(section)
This section specifies the input parameters for Lennard-Jones potential type.
Definition: input_cp2k_mm.F:1649
input_cp2k_mm::create_neighbor_lists_section
subroutine, public create_neighbor_lists_section(section)
This section specifies the input parameters for generation of neighbor lists.
Definition: input_cp2k_mm.F:1252
input_cp2k_mm::create_tabpot_section
subroutine, public create_tabpot_section(section)
This section specifies the input parameters for TABPOT potential type.
Definition: input_cp2k_mm.F:2879
input_cp2k_poisson
function that build the poisson section of the input
Definition: input_cp2k_poisson.F:14
input_cp2k_poisson::create_poisson_section
subroutine, public create_poisson_section(section)
Creates the Poisson section.
Definition: input_cp2k_poisson.F:104
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition: input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition: input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition: input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition: string_utilities.F:29