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force_fields_input.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> Subroutine input_torsions changed (DG) 05-Dec-2000
11!> Output formats changed (DG) 05-Dec-2000
12!> JGH (26-01-2002) : force field parameters stored in tables, not in
13!> matrices. Input changed to have parameters labeled by the position
14!> and not atom pairs (triples etc)
15!> Teo (11.2005) : Moved all information on force field pair_potential to
16!> a much lighter memory structure
17!> Teo 09.2006 : Split all routines force_field I/O in a separate file
18!> \author CJM
19! **************************************************************************************************
20MODULE force_fields_input
21 USE ace_wrapper, ONLY: ace_model_initialize,&
22 ace_model_type
23 USE bibliography, ONLY: clabaut2020,&
24 clabaut2021,&
25 siepmann1995,&
26 tersoff1988,&
27 tosi1964a,&
28 tosi1964b,&
29 yamada2000,&
30 cite_reference
31 USE cp_files, ONLY: discover_file
32 USE cp_linked_list_input, ONLY: cp_sll_val_next,&
33 cp_sll_val_type
34 USE cp_log_handling, ONLY: cp_get_default_logger,&
35 cp_logger_type,&
36 cp_to_string
37 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
38 cp_print_key_unit_nr
39 USE cp_parser_methods, ONLY: parser_get_next_line
40 USE cp_parser_types, ONLY: cp_parser_type,&
41 parser_create,&
42 parser_release
43 USE cp_units, ONLY: cp_unit_to_cp2k
44 USE damping_dipole_types, ONLY: damping_info_type
45 USE force_field_kind_types, ONLY: do_ff_amber,&
46 do_ff_charmm,&
47 do_ff_g87,&
48 do_ff_g96,&
49 do_ff_opls,&
50 do_ff_undef,&
51 legendre_data_type
52 USE force_field_types, ONLY: force_field_type,&
53 input_info_type
54 USE force_fields_util, ONLY: get_generic_info
55 USE input_section_types, ONLY: section_vals_get,&
56 section_vals_get_subs_vals,&
57 section_vals_list_get,&
58 section_vals_type,&
59 section_vals_val_get
60 USE input_val_types, ONLY: val_get,&
61 val_type
62 USE kinds, ONLY: default_path_length,&
63 default_string_length,&
64 dp
65 USE mathconstants, ONLY: pi
66 USE mathlib, ONLY: invert_matrix
67 USE memory_utilities, ONLY: reallocate
68 USE message_passing, ONLY: mp_para_env_type
69 USE pair_potential_types, ONLY: &
70 ace_type, allegro_pot_type, allegro_type, b4_type, bm_type, deepmd_type, &
71 do_potential_single_allocation, ea_type, eam_pot_type, ft_pot_type, ft_type, ftd_type, &
72 gal21_type, gal_type, gp_type, gw_type, ip_type, ipbv_pot_type, lj_charmm_type, &
73 nequip_pot_type, nequip_type, no_potential_single_allocation, pair_potential_p_type, &
74 pair_potential_reallocate, potential_single_allocation, siepmann_type, tab_pot_type, &
75 tab_type, tersoff_type, wl_type
76 USE shell_potential_types, ONLY: shell_p_create,&
77 shell_p_type
78 USE string_utilities, ONLY: uppercase
79 USE torch_api, ONLY: torch_allow_tf32,&
80 torch_model_read_metadata
81#include "./base/base_uses.f90"
82
83 IMPLICIT NONE
84
85 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'force_fields_input'
86
87 PRIVATE
88 PUBLIC :: read_force_field_section, &
89 read_lj_section, &
90 read_wl_section, &
91 read_gd_section, &
92 read_gp_section, &
93 read_chrg_section
94
95CONTAINS
96
97! **************************************************************************************************
98!> \brief Reads the force_field input section
99!> \param ff_section ...
100!> \param mm_section ...
101!> \param ff_type ...
102!> \param para_env ...
103!> \author teo
104! **************************************************************************************************
105 SUBROUTINE read_force_field_section1(ff_section, mm_section, ff_type, para_env)
106 TYPE(section_vals_type), POINTER :: ff_section, mm_section
107 TYPE(force_field_type), INTENT(INOUT) :: ff_type
108 TYPE(mp_para_env_type), POINTER :: para_env
109
110 CHARACTER(LEN=default_string_length), &
111 DIMENSION(:), POINTER :: atm_names
112 INTEGER :: nace, nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, ndeepmd, neam, &
113 ngal, ngal21, ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nshell, nsiepmann, ntab, &
114 ntersoff, ntors, ntot, nubs, nwl
115 LOGICAL :: explicit, unique_spline
116 REAL(KIND=dp) :: min_eps_spline_allowed
117 TYPE(input_info_type), POINTER :: inp_info
118 TYPE(section_vals_type), POINTER :: tmp_section, tmp_section2
119
120 INTEGER::i
121
122 NULLIFY (tmp_section, tmp_section2)
123 inp_info => ff_type%inp_info
124 CALL section_vals_val_get(ff_section, "PARMTYPE", i_val=ff_type%ff_type)
125 CALL section_vals_val_get(ff_section, "EI_SCALE14", r_val=ff_type%ei_scale14)
126 CALL section_vals_val_get(ff_section, "VDW_SCALE14", r_val=ff_type%vdw_scale14)
127 CALL section_vals_val_get(ff_section, "SPLINE%RCUT_NB", r_val=ff_type%rcut_nb)
128 CALL section_vals_val_get(ff_section, "SPLINE%R0_NB", r_val=ff_type%rlow_nb)
129 CALL section_vals_val_get(ff_section, "SPLINE%EPS_SPLINE", r_val=ff_type%eps_spline)
130 CALL section_vals_val_get(ff_section, "SPLINE%EMAX_SPLINE", r_val=ff_type%emax_spline)
131 CALL section_vals_val_get(ff_section, "SPLINE%EMAX_ACCURACY", r_val=ff_type%max_energy)
132 CALL section_vals_val_get(ff_section, "SPLINE%NPOINTS", i_val=ff_type%npoints)
133 CALL section_vals_val_get(ff_section, "IGNORE_MISSING_CRITICAL_PARAMS", l_val=ff_type%ignore_missing_critical)
134 cpassert(ff_type%max_energy <= ff_type%emax_spline)
135 ! Read the parameter file name only if the force field type requires it..
136 SELECT CASE (ff_type%ff_type)
137 CASE (do_ff_charmm, do_ff_amber, do_ff_g96, do_ff_g87)
138 CALL section_vals_val_get(ff_section, "PARM_FILE_NAME", c_val=ff_type%ff_file_name)
139 IF (trim(ff_type%ff_file_name) == "") &
140 cpabort("Force Field Parameter's filename is empty! Please check your input file.")
141 CASE (do_ff_undef)
142 ! Do Nothing
143 CASE DEFAULT
144 cpabort("Force field type not implemented")
145 END SELECT
146 ! Numerical Accuracy:
147 ! the factors here should depend on the energy and on the shape of each potential mapped
148 ! with splines. this would make everything un-necessarily complicated. Let's just be safe
149 ! and assume that we cannot achieve an accuracy on the spline 2 orders of magnitude more
150 ! than the smallest representable number (taking into account also the max_energy for the
151 ! spline generation
152 min_eps_spline_allowed = 20.0_dp*max(ff_type%max_energy, 10.0_dp)*epsilon(0.0_dp)
153 IF (ff_type%eps_spline < min_eps_spline_allowed) THEN
154 CALL cp_warn(__location__, &
155 "Requested spline accuracy ("//trim(cp_to_string(ff_type%eps_spline))//" ) "// &
156 "is smaller than the minimum value allowed ("//trim(cp_to_string(min_eps_spline_allowed))// &
157 " ) with the present machine precision ("//trim(cp_to_string(epsilon(0.0_dp)))//" ). "// &
158 "New EPS_SPLINE value ("//trim(cp_to_string(min_eps_spline_allowed))//" ). ")
159 ff_type%eps_spline = min_eps_spline_allowed
160 END IF
161 CALL section_vals_val_get(ff_section, "SHIFT_CUTOFF", l_val=ff_type%shift_cutoff)
162 CALL section_vals_val_get(ff_section, "SPLINE%UNIQUE_SPLINE", l_val=unique_spline)
163 ! Single spline
164 potential_single_allocation = no_potential_single_allocation
165 IF (unique_spline) potential_single_allocation = do_potential_single_allocation
166
167 CALL section_vals_val_get(ff_section, "MULTIPLE_POTENTIAL", l_val=ff_type%multiple_potential)
168 CALL section_vals_val_get(ff_section, "DO_NONBONDED", l_val=ff_type%do_nonbonded)
169 CALL section_vals_val_get(ff_section, "DO_ELECTROSTATICS", l_val=ff_type%do_electrostatics)
170 tmp_section => section_vals_get_subs_vals(ff_section, "NONBONDED")
171 CALL section_vals_get(tmp_section, explicit=explicit)
172 IF (explicit .AND. ff_type%do_nonbonded) THEN
173 tmp_section2 => section_vals_get_subs_vals(tmp_section, "LENNARD-JONES")
174 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nlj)
175 ntot = 0
176 IF (explicit) THEN
177 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nlj, lj_charmm=.true.)
178 CALL read_lj_section(inp_info%nonbonded, tmp_section2, ntot)
179 END IF
180
181 tmp_section2 => section_vals_get_subs_vals(tmp_section, "WILLIAMS")
182 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nwl)
183 ntot = nlj
184 IF (explicit) THEN
185 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nwl, williams=.true.)
186 CALL read_wl_section(inp_info%nonbonded, tmp_section2, ntot)
187 END IF
188
189 tmp_section2 => section_vals_get_subs_vals(tmp_section, "EAM")
190 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=neam)
191 ntot = nlj + nwl
192 IF (explicit) THEN
193 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + neam, eam=.true.)
194 CALL read_eam_section(inp_info%nonbonded, tmp_section2, ntot, para_env, mm_section)
195 END IF
196
197 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GOODWIN")
198 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngd)
199 ntot = nlj + nwl + neam
200 IF (explicit) THEN
201 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ngd, goodwin=.true.)
202 CALL read_gd_section(inp_info%nonbonded, tmp_section2, ntot)
203 END IF
204
205 tmp_section2 => section_vals_get_subs_vals(tmp_section, "IPBV")
206 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nipbv)
207 ntot = nlj + nwl + neam + ngd
208 IF (explicit) THEN
209 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nipbv, ipbv=.true.)
210 CALL read_ipbv_section(inp_info%nonbonded, tmp_section2, ntot)
211 END IF
212
213 tmp_section2 => section_vals_get_subs_vals(tmp_section, "BMHFT")
214 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nbmhft)
215 ntot = nlj + nwl + neam + ngd + nipbv
216 IF (explicit) THEN
217 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nbmhft, bmhft=.true.)
218 CALL read_bmhft_section(inp_info%nonbonded, tmp_section2, ntot)
219 END IF
220
221 tmp_section2 => section_vals_get_subs_vals(tmp_section, "BMHFTD")
222 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nbmhftd)
223 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft
224 IF (explicit) THEN
225 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nbmhftd, bmhftd=.true.)
226 CALL read_bmhftd_section(inp_info%nonbonded, tmp_section2, ntot)
227 END IF
228
229 tmp_section2 => section_vals_get_subs_vals(tmp_section, "BUCK4RANGES")
230 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nb4)
231 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd
232 IF (explicit) THEN
233 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nb4, buck4r=.true.)
234 CALL read_b4_section(inp_info%nonbonded, tmp_section2, ntot)
235 END IF
236
237 tmp_section2 => section_vals_get_subs_vals(tmp_section, "BUCKMORSE")
238 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nbm)
239 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4
240 IF (explicit) THEN
241 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nbm, buckmo=.true.)
242 CALL read_bm_section(inp_info%nonbonded, tmp_section2, ntot)
243 END IF
244
245 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GENPOT")
246 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngp)
247 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm
248 IF (explicit) THEN
249 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ngp, gp=.true.)
250 CALL read_gp_section(inp_info%nonbonded, tmp_section2, ntot)
251 END IF
252 tmp_section2 => section_vals_get_subs_vals(tmp_section, "TERSOFF")
253 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ntersoff)
254 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp
255 IF (explicit) THEN
256 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ntersoff, tersoff=.true.)
257 CALL read_tersoff_section(inp_info%nonbonded, tmp_section2, ntot, tmp_section2)
258 END IF
259
260 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GAL19")
261 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngal)
262 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff
263 IF (explicit) THEN
264 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ngal, gal=.true.)
265 CALL read_gal_section(inp_info%nonbonded, tmp_section2, ntot, tmp_section2)
266 END IF
267
268 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GAL21")
269 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngal21)
270 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal
271 IF (explicit) THEN
272 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ngal21, gal21=.true.)
273 CALL read_gal21_section(inp_info%nonbonded, tmp_section2, ntot, tmp_section2)
274 END IF
275
276 tmp_section2 => section_vals_get_subs_vals(tmp_section, "SIEPMANN")
277 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nsiepmann)
278 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21
279 IF (explicit) THEN
280 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nsiepmann, siepmann=.true.)
281 CALL read_siepmann_section(inp_info%nonbonded, tmp_section2, ntot, tmp_section2)
282 END IF
283
284 tmp_section2 => section_vals_get_subs_vals(tmp_section, "nequip")
285 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nnequip)
286 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
287 ngal + ngal21 + nsiepmann
288 IF (explicit) THEN
289 ! avoid repeating the nequip section for each pair
290 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
291 nnequip = nnequip - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
292 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nnequip, nequip=.true.)
293 CALL read_nequip_section(inp_info%nonbonded, tmp_section2, ntot)
294 END IF
295
296 tmp_section2 => section_vals_get_subs_vals(tmp_section, "allegro")
297 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nallegro)
298 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
299 ngal + ngal21 + nsiepmann + nnequip
300 IF (explicit) THEN
301 ! avoid repeating the allegro section for each pair
302 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
303 nallegro = nallegro - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
304 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nallegro, allegro=.true.)
305 CALL read_allegro_section(inp_info%nonbonded, tmp_section2, ntot)
306 END IF
307
308 tmp_section2 => section_vals_get_subs_vals(tmp_section, "TABPOT")
309 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ntab)
310 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
311 ngal + ngal21 + nsiepmann + nnequip + nallegro
312 IF (explicit) THEN
313 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ntab, tab=.true.)
314 CALL read_tabpot_section(inp_info%nonbonded, tmp_section2, ntot, para_env, mm_section)
315 END IF
316
317 tmp_section2 => section_vals_get_subs_vals(tmp_section, "DEEPMD")
318 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ndeepmd)
319 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
320 ngal + ngal21 + nsiepmann + nnequip + nallegro + ntab
321 IF (explicit) THEN
322 ! avoid repeating the deepmd section for each pair
323 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
324 ndeepmd = ndeepmd - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
325 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ndeepmd, deepmd=.true.)
326 CALL read_deepmd_section(inp_info%nonbonded, tmp_section2, ntot)
327 END IF
328
329 tmp_section2 => section_vals_get_subs_vals(tmp_section, "ACE")
330 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nace)
331 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + &
332 ngal + ngal21 + nsiepmann + nnequip + nallegro + ntab + ndeepmd
333 IF (explicit) THEN
334 ! avoid repeating the ace section for each pair
335 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
336 nace = nace - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
337 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nace, ace=.true.)
338 CALL read_ace_section(inp_info%nonbonded, tmp_section2, ntot)
339 END IF
340
341 END IF
342
343 tmp_section => section_vals_get_subs_vals(ff_section, "NONBONDED14")
344 CALL section_vals_get(tmp_section, explicit=explicit)
345 IF (explicit .AND. ff_type%do_nonbonded) THEN
346 tmp_section2 => section_vals_get_subs_vals(tmp_section, "LENNARD-JONES")
347 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nlj)
348 ntot = 0
349 IF (explicit) THEN
350 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + nlj, lj_charmm=.true.)
351 CALL read_lj_section(inp_info%nonbonded14, tmp_section2, ntot)
352 END IF
353 tmp_section2 => section_vals_get_subs_vals(tmp_section, "WILLIAMS")
354 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nwl)
355 ntot = nlj
356 IF (explicit) THEN
357 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + nwl, williams=.true.)
358 CALL read_wl_section(inp_info%nonbonded14, tmp_section2, ntot)
359 END IF
360 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GOODWIN")
361 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngd)
362 ntot = nlj + nwl
363 IF (explicit) THEN
364 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + ngd, goodwin=.true.)
365 CALL read_gd_section(inp_info%nonbonded14, tmp_section2, ntot)
366 END IF
367 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GENPOT")
368 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngp)
369 ntot = nlj + nwl + ngd
370 IF (explicit) THEN
371 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + ngp, gp=.true.)
372 CALL read_gp_section(inp_info%nonbonded14, tmp_section2, ntot)
373 END IF
374 END IF
375
376 tmp_section => section_vals_get_subs_vals(ff_section, "CHARGE")
377 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nchg)
378 IF (explicit) THEN
379 ntot = 0
380 CALL reallocate(inp_info%charge_atm, 1, nchg)
381 CALL reallocate(inp_info%charge, 1, nchg)
382 CALL read_chrg_section(inp_info%charge_atm, inp_info%charge, tmp_section, ntot)
383 END IF
384 tmp_section => section_vals_get_subs_vals(ff_section, "DIPOLE")
385 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nchg)
386 IF (explicit) THEN
387 ntot = 0
388 CALL reallocate(inp_info%apol_atm, 1, nchg)
389 CALL reallocate(inp_info%apol, 1, nchg)
390 CALL read_apol_section(inp_info%apol_atm, inp_info%apol, inp_info%damping_list, &
391 tmp_section, ntot)
392 END IF
393 tmp_section => section_vals_get_subs_vals(ff_section, "QUADRUPOLE")
394 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nchg)
395 IF (explicit) THEN
396 ntot = 0
397 CALL reallocate(inp_info%cpol_atm, 1, nchg)
398 CALL reallocate(inp_info%cpol, 1, nchg)
399 CALL read_cpol_section(inp_info%cpol_atm, inp_info%cpol, tmp_section, ntot)
400 END IF
401 tmp_section => section_vals_get_subs_vals(ff_section, "SHELL")
402 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nshell)
403 IF (explicit) THEN
404 ntot = 0
405 CALL shell_p_create(inp_info%shell_list, nshell)
406 CALL read_shell_section(inp_info%shell_list, tmp_section, ntot)
407 END IF
408
409 tmp_section => section_vals_get_subs_vals(ff_section, "BOND")
410 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nbonds)
411 IF (explicit) THEN
412 ntot = 0
413 CALL reallocate(inp_info%bond_kind, 1, nbonds)
414 CALL reallocate(inp_info%bond_a, 1, nbonds)
415 CALL reallocate(inp_info%bond_b, 1, nbonds)
416 CALL reallocate(inp_info%bond_k, 1, 3, 1, nbonds)
417 CALL reallocate(inp_info%bond_r0, 1, nbonds)
418 CALL reallocate(inp_info%bond_cs, 1, nbonds)
419 CALL read_bonds_section(inp_info%bond_kind, inp_info%bond_a, inp_info%bond_b, inp_info%bond_k, &
420 inp_info%bond_r0, inp_info%bond_cs, tmp_section, ntot)
421 END IF
422 tmp_section => section_vals_get_subs_vals(ff_section, "BEND")
423 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nbends)
424 IF (explicit) THEN
425 ntot = 0
426 CALL reallocate(inp_info%bend_kind, 1, nbends)
427 CALL reallocate(inp_info%bend_a, 1, nbends)
428 CALL reallocate(inp_info%bend_b, 1, nbends)
429 CALL reallocate(inp_info%bend_c, 1, nbends)
430 CALL reallocate(inp_info%bend_k, 1, nbends)
431 CALL reallocate(inp_info%bend_theta0, 1, nbends)
432 CALL reallocate(inp_info%bend_cb, 1, nbends)
433 CALL reallocate(inp_info%bend_r012, 1, nbends)
434 CALL reallocate(inp_info%bend_r032, 1, nbends)
435 CALL reallocate(inp_info%bend_kbs12, 1, nbends)
436 CALL reallocate(inp_info%bend_kbs32, 1, nbends)
437 CALL reallocate(inp_info%bend_kss, 1, nbends)
438 IF (ASSOCIATED(inp_info%bend_legendre)) THEN
439 DO i = 1, SIZE(inp_info%bend_legendre)
440 IF (ASSOCIATED(inp_info%bend_legendre(i)%coeffs)) THEN
441 DEALLOCATE (inp_info%bend_legendre(i)%coeffs)
442 NULLIFY (inp_info%bend_legendre(i)%coeffs)
443 END IF
444 END DO
445 DEALLOCATE (inp_info%bend_legendre)
446 NULLIFY (inp_info%bend_legendre)
447 END IF
448 ALLOCATE (inp_info%bend_legendre(1:nbends))
449 DO i = 1, SIZE(inp_info%bend_legendre(1:nbends))
450 NULLIFY (inp_info%bend_legendre(i)%coeffs)
451 inp_info%bend_legendre(i)%order = 0
452 END DO
453 CALL read_bends_section(inp_info%bend_kind, inp_info%bend_a, inp_info%bend_b, inp_info%bend_c, &
454 inp_info%bend_k, inp_info%bend_theta0, inp_info%bend_cb, &
455 inp_info%bend_r012, inp_info%bend_r032, inp_info%bend_kbs12, &
456 inp_info%bend_kbs32, inp_info%bend_kss, &
457 inp_info%bend_legendre, tmp_section, ntot)
458 END IF
459 tmp_section => section_vals_get_subs_vals(ff_section, "BEND")
460 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nubs)
461 IF (explicit) THEN
462 ntot = 0
463 CALL reallocate(inp_info%ub_kind, 1, nubs)
464 CALL reallocate(inp_info%ub_a, 1, nubs)
465 CALL reallocate(inp_info%ub_b, 1, nubs)
466 CALL reallocate(inp_info%ub_c, 1, nubs)
467 CALL reallocate(inp_info%ub_k, 1, 3, 1, nubs)
468 CALL reallocate(inp_info%ub_r0, 1, nubs)
469 CALL read_ubs_section(inp_info%ub_kind, inp_info%ub_a, inp_info%ub_b, inp_info%ub_c, &
470 inp_info%ub_k, inp_info%ub_r0, tmp_section, ntot)
471 END IF
472 tmp_section => section_vals_get_subs_vals(ff_section, "TORSION")
473 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=ntors)
474 IF (explicit) THEN
475 ntot = 0
476 CALL reallocate(inp_info%torsion_kind, 1, ntors)
477 CALL reallocate(inp_info%torsion_a, 1, ntors)
478 CALL reallocate(inp_info%torsion_b, 1, ntors)
479 CALL reallocate(inp_info%torsion_c, 1, ntors)
480 CALL reallocate(inp_info%torsion_d, 1, ntors)
481 CALL reallocate(inp_info%torsion_k, 1, ntors)
482 CALL reallocate(inp_info%torsion_m, 1, ntors)
483 CALL reallocate(inp_info%torsion_phi0, 1, ntors)
484 CALL read_torsions_section(inp_info%torsion_kind, inp_info%torsion_a, inp_info%torsion_b, &
485 inp_info%torsion_c, inp_info%torsion_d, inp_info%torsion_k, inp_info%torsion_phi0, &
486 inp_info%torsion_m, tmp_section, ntot)
487 END IF
488
489 tmp_section => section_vals_get_subs_vals(ff_section, "IMPROPER")
490 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nimpr)
491 IF (explicit) THEN
492 ntot = 0
493 CALL reallocate(inp_info%impr_kind, 1, nimpr)
494 CALL reallocate(inp_info%impr_a, 1, nimpr)
495 CALL reallocate(inp_info%impr_b, 1, nimpr)
496 CALL reallocate(inp_info%impr_c, 1, nimpr)
497 CALL reallocate(inp_info%impr_d, 1, nimpr)
498 CALL reallocate(inp_info%impr_k, 1, nimpr)
499 CALL reallocate(inp_info%impr_phi0, 1, nimpr)
500 CALL read_improper_section(inp_info%impr_kind, inp_info%impr_a, inp_info%impr_b, &
501 inp_info%impr_c, inp_info%impr_d, inp_info%impr_k, inp_info%impr_phi0, &
502 tmp_section, ntot)
503 END IF
504
505 tmp_section => section_vals_get_subs_vals(ff_section, "OPBEND")
506 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nopbend)
507 IF (explicit) THEN
508 ntot = 0
509 CALL reallocate(inp_info%opbend_kind, 1, nopbend)
510 CALL reallocate(inp_info%opbend_a, 1, nopbend)
511 CALL reallocate(inp_info%opbend_b, 1, nopbend)
512 CALL reallocate(inp_info%opbend_c, 1, nopbend)
513 CALL reallocate(inp_info%opbend_d, 1, nopbend)
514 CALL reallocate(inp_info%opbend_k, 1, nopbend)
515 CALL reallocate(inp_info%opbend_phi0, 1, nopbend)
516 CALL read_opbend_section(inp_info%opbend_kind, inp_info%opbend_a, inp_info%opbend_b, &
517 inp_info%opbend_c, inp_info%opbend_d, inp_info%opbend_k, inp_info%opbend_phi0, &
518 tmp_section, ntot)
519 END IF
520
521 END SUBROUTINE read_force_field_section1
522
523! **************************************************************************************************
524!> \brief Set up of the IPBV force fields
525!> \param at1 ...
526!> \param at2 ...
527!> \param ipbv ...
528!> \author teo
529! **************************************************************************************************
530 SUBROUTINE set_ipbv_ff(at1, at2, ipbv)
531 CHARACTER(LEN=*), INTENT(IN) :: at1, at2
532 TYPE(ipbv_pot_type), POINTER :: ipbv
533
534 IF ((at1(1:1) == 'O') .AND. (at2(1:1) == 'O')) THEN
535 ipbv%rcore = 0.9_dp ! a.u.
536 ipbv%m = -1.2226442563398141e+11_dp ! Kelvin/a.u.
537 ipbv%b = 1.1791292385486696e+11_dp ! Hartree
538
539 ! Hartree*a.u.^2
540 ipbv%a(2) = 4.786380682394_dp
541 ipbv%a(3) = -1543.407053545_dp
542 ipbv%a(4) = 88783.31188529_dp
543 ipbv%a(5) = -2361200.155376_dp
544 ipbv%a(6) = 35940504.84679_dp
545 ipbv%a(7) = -339762743.6358_dp
546 ipbv%a(8) = 2043874926.466_dp
547 ipbv%a(9) = -7654856796.383_dp
548 ipbv%a(10) = 16195251405.65_dp
549 ipbv%a(11) = -13140392992.18_dp
550 ipbv%a(12) = -9285572894.245_dp
551 ipbv%a(13) = 8756947519.029_dp
552 ipbv%a(14) = 15793297761.67_dp
553 ipbv%a(15) = 12917180227.21_dp
554 ELSEIF (((at1(1:1) == 'O') .AND. (at2(1:1) == 'H')) .OR. &
555 ((at1(1:1) == 'H') .AND. (at2(1:1) == 'O'))) THEN
556 ipbv%rcore = 2.95_dp ! a.u.
557
558 ipbv%m = -0.004025691139759147_dp ! Hartree/a.u.
559 ipbv%b = -2.193731138097428_dp ! Hartree
560 ! Hartree*a.u.^2
561 ipbv%a(2) = -195.7716013277_dp
562 ipbv%a(3) = 15343.78613395_dp
563 ipbv%a(4) = -530864.4586516_dp
564 ipbv%a(5) = 10707934.39058_dp
565 ipbv%a(6) = -140099704.7890_dp
566 ipbv%a(7) = 1250943273.785_dp
567 ipbv%a(8) = -7795458330.676_dp
568 ipbv%a(9) = 33955897217.31_dp
569 ipbv%a(10) = -101135640744.0_dp
570 ipbv%a(11) = 193107995718.7_dp
571 ipbv%a(12) = -193440560940.0_dp
572 ipbv%a(13) = -4224406093.918e0_dp
573 ipbv%a(14) = 217192386506.5e0_dp
574 ipbv%a(15) = -157581228915.5_dp
575 ELSEIF ((at1(1:1) == 'H') .AND. (at2(1:1) == 'H')) THEN
576 ipbv%rcore = 3.165_dp ! a.u.
577 ipbv%m = 0.002639704108787555_dp ! Hartree/a.u.
578 ipbv%b = -0.2735482611857583_dp ! Hartree
579 ! Hartree*a.u.^2
580 ipbv%a(2) = -26.29456010782_dp
581 ipbv%a(3) = 2373.352548248_dp
582 ipbv%a(4) = -93880.43551360_dp
583 ipbv%a(5) = 2154624.884809_dp
584 ipbv%a(6) = -31965151.34955_dp
585 ipbv%a(7) = 322781785.3278_dp
586 ipbv%a(8) = -2271097368.668_dp
587 ipbv%a(9) = 11169163192.90_dp
588 ipbv%a(10) = -37684457778.47_dp
589 ipbv%a(11) = 82562104256.03_dp
590 ipbv%a(12) = -100510435213.4_dp
591 ipbv%a(13) = 24570342714.65e0_dp
592 ipbv%a(14) = 88766181532.94e0_dp
593 ipbv%a(15) = -79705131323.98_dp
594 ELSE
595 cpabort("IPBV only for WATER")
596 END IF
597 END SUBROUTINE set_ipbv_ff
598
599! **************************************************************************************************
600!> \brief Set up of the BMHFT force fields
601!> \param at1 ...
602!> \param at2 ...
603!> \param ft ...
604!> \author teo
605! **************************************************************************************************
606 SUBROUTINE set_bmhft_ff(at1, at2, ft)
607 CHARACTER(LEN=*), INTENT(IN) :: at1, at2
608 TYPE(ft_pot_type), POINTER :: ft
609
610 ft%b = cp_unit_to_cp2k(3.1545_dp, "angstrom^-1")
611 IF ((at1(1:2) == 'NA') .AND. (at2(1:2) == 'NA')) THEN
612 ft%a = cp_unit_to_cp2k(424.097_dp, "eV")
613 ft%c = cp_unit_to_cp2k(1.05_dp, "eV*angstrom^6")
614 ft%d = cp_unit_to_cp2k(0.499_dp, "eV*angstrom^8")
615 ELSEIF (((at1(1:2) == 'NA') .AND. (at2(1:2) == 'CL')) .OR. &
616 ((at1(1:2) == 'CL') .AND. (at2(1:2) == 'NA'))) THEN
617 ft%a = cp_unit_to_cp2k(1256.31_dp, "eV")
618 ft%c = cp_unit_to_cp2k(7.00_dp, "eV*angstrom^6")
619 ft%d = cp_unit_to_cp2k(8.676_dp, "eV*angstrom^8")
620 ELSEIF ((at1(1:2) == 'CL') .AND. (at2(1:2) == 'CL')) THEN
621 ft%a = cp_unit_to_cp2k(3488.998_dp, "eV")
622 ft%c = cp_unit_to_cp2k(72.50_dp, "eV*angstrom^6")
623 ft%d = cp_unit_to_cp2k(145.427_dp, "eV*angstrom^8")
624 ELSE
625 cpabort("BMHFT only for NaCl")
626 END IF
627
628 END SUBROUTINE set_bmhft_ff
629
630! **************************************************************************************************
631!> \brief Set up of the BMHFTD force fields
632!> \author Mathieu Salanne 05.2010
633! **************************************************************************************************
634 SUBROUTINE set_bmhftd_ff()
635
636 cpabort("No default parameters present for BMHFTD")
637
638 END SUBROUTINE set_bmhftd_ff
639
640! **************************************************************************************************
641!> \brief Reads the EAM section
642!> \param nonbonded ...
643!> \param section ...
644!> \param start ...
645!> \param para_env ...
646!> \param mm_section ...
647!> \author teo
648! **************************************************************************************************
649 SUBROUTINE read_eam_section(nonbonded, section, start, para_env, mm_section)
650 TYPE(pair_potential_p_type), POINTER :: nonbonded
651 TYPE(section_vals_type), POINTER :: section
652 INTEGER, INTENT(IN) :: start
653 TYPE(mp_para_env_type), POINTER :: para_env
654 TYPE(section_vals_type), POINTER :: mm_section
655
656 CHARACTER(LEN=default_string_length), &
657 DIMENSION(:), POINTER :: atm_names
658 INTEGER :: isec, n_items
659
660 CALL section_vals_get(section, n_repetition=n_items)
661 DO isec = 1, n_items
662 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
663
664 nonbonded%pot(start + isec)%pot%type = ea_type
665 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
666 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
667 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
668 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
669 CALL section_vals_val_get(section, "PARM_FILE_NAME", i_rep_section=isec, &
670 c_val=nonbonded%pot(start + isec)%pot%set(1)%eam%eam_file_name)
671 CALL read_eam_data(nonbonded%pot(start + isec)%pot%set(1)%eam, para_env, mm_section)
672 nonbonded%pot(start + isec)%pot%rcutsq = nonbonded%pot(start + isec)%pot%set(1)%eam%acutal**2
673 END DO
674 END SUBROUTINE read_eam_section
675
676! **************************************************************************************
677!> \brief Reads the ACE section
678!> \param nonbonded ...
679!> \param section ...
680!> \param start ...
681! **************************************************************************************************
682 SUBROUTINE read_ace_section(nonbonded, section, start)
683 TYPE(pair_potential_p_type), POINTER :: nonbonded
684 TYPE(section_vals_type), POINTER :: section
685 INTEGER, INTENT(IN) :: start
686
687 CHARACTER(LEN=2), ALLOCATABLE, DIMENSION(:) :: ace_atype_symbol
688 CHARACTER(LEN=default_path_length) :: ace_filename
689 CHARACTER(LEN=default_string_length) :: ace_file_name
690 CHARACTER(LEN=default_string_length), &
691 DIMENSION(:), POINTER :: atm_names
692 INTEGER :: ace_ntype, isec, jsec, n_items
693 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rcutall
694 TYPE(ace_model_type) :: model
695
696 n_items = 1
697 isec = 1
698 n_items = isec*n_items
699 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
700
701 ace_ntype = SIZE(atm_names)
702 ALLOCATE (ace_atype_symbol(ace_ntype), rcutall(ace_ntype, ace_ntype))
703 DO isec = 1, ace_ntype
704 ace_atype_symbol(isec) = atm_names(isec) (1:2)
705 END DO
706 CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=ace_file_name)
707
708 ace_filename = discover_file(ace_file_name)
709
710#if defined(__ACE)
711 ! need ace_model_initialize() here somewhere to get rcut
712 CALL ace_model_initialize(ntypec=ace_ntype, symbolc=ace_atype_symbol, &
713 fname=trim(ace_filename), rcutc=rcutall, model=model)
714#else
715 cpabort("CP2K was compiled without ACE library.")
716#endif
717
718 DO isec = 1, SIZE(atm_names)
719 DO jsec = isec, SIZE(atm_names)
720 nonbonded%pot(start + n_items)%pot%type = ace_type
721 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
722 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
723 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
724 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
725
726 nonbonded%pot(start + n_items)%pot%set(1)%ace%ace_file_name = ace_filename
727 nonbonded%pot(start + n_items)%pot%set(1)%ace%atom_ace_type = isec
728 nonbonded%pot(start + n_items)%pot%set(1)%ace%model = model
729
730 !using rcutall(isec,jsec) instead of maxval(rcutall) TODO check that
731 !it shouldn't be jsec,isec?
732 nonbonded%pot(start + n_items)%pot%rcutsq = cp_unit_to_cp2k(rcutall(isec, jsec), "angstrom")**2
733
734 n_items = n_items + 1
735 END DO
736 END DO
737 END SUBROUTINE read_ace_section
738
739! **************************************************************************************
740!> \brief Reads the DEEPMD section
741!> \param nonbonded ...
742!> \param section ...
743!> \param start ...
744!> \author teo
745! **************************************************************************************************
746 SUBROUTINE read_deepmd_section(nonbonded, section, start)
747 TYPE(pair_potential_p_type), POINTER :: nonbonded
748 TYPE(section_vals_type), POINTER :: section
749 INTEGER, INTENT(IN) :: start
750
751 CHARACTER(LEN=default_string_length) :: deepmd_file_name
752 CHARACTER(LEN=default_string_length), &
753 DIMENSION(:), POINTER :: atm_names
754 INTEGER :: isec, jsec, n_items
755 INTEGER, DIMENSION(:), POINTER :: atm_deepmd_types
756
757 n_items = 1
758 isec = 1
759 n_items = isec*n_items
760 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
761 CALL section_vals_val_get(section, "ATOMS_DEEPMD_TYPE", i_vals=atm_deepmd_types)
762 CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=deepmd_file_name)
763
764 DO isec = 1, SIZE(atm_names)
765 DO jsec = isec, SIZE(atm_names)
766 nonbonded%pot(start + n_items)%pot%type = deepmd_type
767 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
768 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
769 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
770 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
771
772 nonbonded%pot(start + n_items)%pot%set(1)%deepmd%deepmd_file_name = discover_file(deepmd_file_name)
773 nonbonded%pot(start + n_items)%pot%set(1)%deepmd%atom_deepmd_type = atm_deepmd_types(isec)
774 nonbonded%pot(start + n_items)%pot%rcutsq = 0.0_dp
775 n_items = n_items + 1
776 END DO
777 END DO
778 END SUBROUTINE read_deepmd_section
779
780! **************************************************************************************************
781!> \brief Reads the NEQUIP section
782!> \param nonbonded ...
783!> \param section ...
784!> \param start ...
785!> \author Gabriele Tocci
786! **************************************************************************************************
787 SUBROUTINE read_nequip_section(nonbonded, section, start)
788 TYPE(pair_potential_p_type), POINTER :: nonbonded
789 TYPE(section_vals_type), POINTER :: section
790 INTEGER, INTENT(IN) :: start
791
792 CHARACTER(LEN=default_string_length) :: nequip_file_name, unit_cell, &
793 unit_coords, unit_energy, unit_forces
794 CHARACTER(LEN=default_string_length), &
795 DIMENSION(:), POINTER :: atm_names
796 INTEGER :: isec, jsec, n_items
797 TYPE(nequip_pot_type) :: nequip
798
799 n_items = 1
800 isec = 1
801 n_items = isec*n_items
802 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
803 CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=nequip_file_name)
804 CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
805 CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
806 CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
807 CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
808
809 ! Since reading nequip metadata is expensive we do it only once.
810 nequip%nequip_file_name = discover_file(nequip_file_name)
811 nequip%unit_coords = unit_coords
812 nequip%unit_forces = unit_forces
813 nequip%unit_energy = unit_energy
814 nequip%unit_cell = unit_cell
815 CALL read_nequip_data(nequip)
816 CALL check_cp2k_atom_names_in_torch(atm_names, nequip%type_names_torch)
817
818 DO isec = 1, SIZE(atm_names)
819 DO jsec = isec, SIZE(atm_names)
820 nonbonded%pot(start + n_items)%pot%type = nequip_type
821 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
822 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
823 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
824 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
825 nonbonded%pot(start + n_items)%pot%set(1)%nequip = nequip
826 nonbonded%pot(start + n_items)%pot%rcutsq = nequip%rcutsq
827 n_items = n_items + 1
828 END DO
829 END DO
830
831 END SUBROUTINE read_nequip_section
832
833! **************************************************************************************************
834!> \brief Reads the ALLEGRO section
835!> \param nonbonded ...
836!> \param section ...
837!> \param start ...
838!> \author Gabriele Tocci
839! **************************************************************************************************
840 SUBROUTINE read_allegro_section(nonbonded, section, start)
841 TYPE(pair_potential_p_type), POINTER :: nonbonded
842 TYPE(section_vals_type), POINTER :: section
843 INTEGER, INTENT(IN) :: start
844
845 CHARACTER(LEN=default_string_length) :: allegro_file_name, unit_cell, &
846 unit_coords, unit_energy, unit_forces
847 CHARACTER(LEN=default_string_length), &
848 DIMENSION(:), POINTER :: atm_names
849 INTEGER :: isec, jsec, n_items
850 TYPE(allegro_pot_type) :: allegro
851
852 n_items = 1
853 isec = 1
854 n_items = isec*n_items
855 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
856 CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=allegro_file_name)
857 CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
858 CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
859 CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
860 CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
861
862 ! Since reading allegro metadata is expensive we do it only once.
863 allegro%allegro_file_name = discover_file(allegro_file_name)
864 allegro%unit_coords = unit_coords
865 allegro%unit_forces = unit_forces
866 allegro%unit_energy = unit_energy
867 allegro%unit_cell = unit_cell
868 CALL read_allegro_data(allegro)
869 CALL check_cp2k_atom_names_in_torch(atm_names, allegro%type_names_torch)
870
871 DO isec = 1, SIZE(atm_names)
872 DO jsec = isec, SIZE(atm_names)
873 nonbonded%pot(start + n_items)%pot%type = allegro_type
874 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
875 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
876 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
877 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
878 nonbonded%pot(start + n_items)%pot%set(1)%allegro = allegro
879 nonbonded%pot(start + n_items)%pot%rcutsq = allegro%rcutsq
880 n_items = n_items + 1
881 END DO
882 END DO
883 END SUBROUTINE read_allegro_section
884
885! **************************************************************************************************
886!> \brief Reads the LJ section
887!> \param nonbonded ...
888!> \param section ...
889!> \param start ...
890!> \author teo
891! **************************************************************************************************
892 SUBROUTINE read_lj_section(nonbonded, section, start)
893 TYPE(pair_potential_p_type), POINTER :: nonbonded
894 TYPE(section_vals_type), POINTER :: section
895 INTEGER, INTENT(IN) :: start
896
897 CHARACTER(LEN=default_string_length), &
898 DIMENSION(:), POINTER :: atm_names
899 INTEGER :: isec, n_items, n_rep
900 REAL(kind=dp) :: epsilon, rcut, sigma
901
902 CALL section_vals_get(section, n_repetition=n_items)
903 DO isec = 1, n_items
904 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
905 CALL section_vals_val_get(section, "EPSILON", i_rep_section=isec, r_val=epsilon)
906 CALL section_vals_val_get(section, "SIGMA", i_rep_section=isec, r_val=sigma)
907 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
908
909 nonbonded%pot(start + isec)%pot%type = lj_charmm_type
910 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
911 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
912 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
913 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
914 nonbonded%pot(start + isec)%pot%set(1)%lj%epsilon = epsilon
915 nonbonded%pot(start + isec)%pot%set(1)%lj%sigma6 = sigma**6
916 nonbonded%pot(start + isec)%pot%set(1)%lj%sigma12 = sigma**12
917 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
918 !
919 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
920 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
921 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
922 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
923 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
924 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
925 END DO
926 END SUBROUTINE read_lj_section
927
928! **************************************************************************************************
929!> \brief Reads the WILLIAMS section
930!> \param nonbonded ...
931!> \param section ...
932!> \param start ...
933!> \author teo
934! **************************************************************************************************
935 SUBROUTINE read_wl_section(nonbonded, section, start)
936 TYPE(pair_potential_p_type), POINTER :: nonbonded
937 TYPE(section_vals_type), POINTER :: section
938 INTEGER, INTENT(IN) :: start
939
940 CHARACTER(LEN=default_string_length), &
941 DIMENSION(:), POINTER :: atm_names
942 INTEGER :: isec, n_items, n_rep
943 REAL(kind=dp) :: a, b, c, rcut
944
945 CALL section_vals_get(section, n_repetition=n_items)
946 DO isec = 1, n_items
947 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
948 CALL section_vals_val_get(section, "A", i_rep_section=isec, r_val=a)
949 CALL section_vals_val_get(section, "B", i_rep_section=isec, r_val=b)
950 CALL section_vals_val_get(section, "C", i_rep_section=isec, r_val=c)
951 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
952
953 nonbonded%pot(start + isec)%pot%type = wl_type
954 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
955 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
956 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
957 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
958 nonbonded%pot(start + isec)%pot%set(1)%willis%a = a
959 nonbonded%pot(start + isec)%pot%set(1)%willis%b = b
960 nonbonded%pot(start + isec)%pot%set(1)%willis%c = c
961 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
962 !
963 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
964 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
965 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
966 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
967 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
968 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
969 END DO
970 END SUBROUTINE read_wl_section
971
972! **************************************************************************************************
973!> \brief Reads the GOODWIN section
974!> \param nonbonded ...
975!> \param section ...
976!> \param start ...
977!> \author teo
978! **************************************************************************************************
979 SUBROUTINE read_gd_section(nonbonded, section, start)
980 TYPE(pair_potential_p_type), POINTER :: nonbonded
981 TYPE(section_vals_type), POINTER :: section
982 INTEGER, INTENT(IN) :: start
983
984 CHARACTER(LEN=default_string_length), &
985 DIMENSION(:), POINTER :: atm_names
986 INTEGER :: isec, m, mc, n_items, n_rep
987 REAL(kind=dp) :: d, dc, rcut, vr0
988
989 CALL section_vals_get(section, n_repetition=n_items)
990 DO isec = 1, n_items
991 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
992 CALL section_vals_val_get(section, "VR0", i_rep_section=isec, r_val=vr0)
993 CALL section_vals_val_get(section, "D", i_rep_section=isec, r_val=d)
994 CALL section_vals_val_get(section, "DC", i_rep_section=isec, r_val=dc)
995 CALL section_vals_val_get(section, "M", i_rep_section=isec, i_val=m)
996 CALL section_vals_val_get(section, "MC", i_rep_section=isec, i_val=mc)
997 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
998
999 nonbonded%pot(start + isec)%pot%type = gw_type
1000 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1001 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1002 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1003 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1004 nonbonded%pot(start + isec)%pot%set(1)%goodwin%vr0 = vr0
1005 nonbonded%pot(start + isec)%pot%set(1)%goodwin%d = d
1006 nonbonded%pot(start + isec)%pot%set(1)%goodwin%dc = dc
1007 nonbonded%pot(start + isec)%pot%set(1)%goodwin%m = m
1008 nonbonded%pot(start + isec)%pot%set(1)%goodwin%mc = mc
1009 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1010 !
1011 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1012 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1013 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1014 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1015 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1016 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1017 END DO
1018 END SUBROUTINE read_gd_section
1019
1020! **************************************************************************************************
1021!> \brief Reads the IPBV section
1022!> \param nonbonded ...
1023!> \param section ...
1024!> \param start ...
1025!> \author teo
1026! **************************************************************************************************
1027 SUBROUTINE read_ipbv_section(nonbonded, section, start)
1028 TYPE(pair_potential_p_type), POINTER :: nonbonded
1029 TYPE(section_vals_type), POINTER :: section
1030 INTEGER, INTENT(IN) :: start
1031
1032 CHARACTER(LEN=default_string_length), &
1033 DIMENSION(:), POINTER :: atm_names
1034 INTEGER :: isec, n_items, n_rep
1035 REAL(kind=dp) :: rcut
1036
1037 CALL section_vals_get(section, n_repetition=n_items)
1038 DO isec = 1, n_items
1039 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1040 nonbonded%pot(start + isec)%pot%type = ip_type
1041 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1042 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1043 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1044 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1045 CALL set_ipbv_ff(nonbonded%pot(start + isec)%pot%at1, nonbonded%pot(start + isec)%pot%at2, &
1046 nonbonded%pot(start + isec)%pot%set(1)%ipbv)
1047 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1048 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1049 !
1050 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1051 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1052 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1053 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1054 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1055 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1056 END DO
1057 END SUBROUTINE read_ipbv_section
1058
1059! **************************************************************************************************
1060!> \brief Reads the BMHFT section
1061!> \param nonbonded ...
1062!> \param section ...
1063!> \param start ...
1064!> \author teo
1065! **************************************************************************************************
1066 SUBROUTINE read_bmhft_section(nonbonded, section, start)
1067 TYPE(pair_potential_p_type), POINTER :: nonbonded
1068 TYPE(section_vals_type), POINTER :: section
1069 INTEGER, INTENT(IN) :: start
1070
1071 CHARACTER(LEN=default_string_length), DIMENSION(2) :: map_atoms
1072 CHARACTER(LEN=default_string_length), &
1073 DIMENSION(:), POINTER :: atm_names
1074 INTEGER :: i, isec, n_items, n_rep
1075 REAL(kind=dp) :: rcut
1076
1077 CALL section_vals_get(section, n_repetition=n_items)
1078 DO isec = 1, n_items
1079 CALL cite_reference(tosi1964a)
1080 CALL cite_reference(tosi1964b)
1081 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1082 nonbonded%pot(start + isec)%pot%type = ft_type
1083 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1084 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1085 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1086 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1087
1088 CALL section_vals_val_get(section, "A", i_rep_section=isec, n_rep_val=i)
1089 IF (i == 1) THEN
1090 CALL section_vals_val_get(section, "A", i_rep_section=isec, &
1091 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%a)
1092 CALL section_vals_val_get(section, "B", i_rep_section=isec, &
1093 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%b)
1094 CALL section_vals_val_get(section, "C", i_rep_section=isec, &
1095 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%c)
1096 CALL section_vals_val_get(section, "D", i_rep_section=isec, &
1097 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%d)
1098 ELSE
1099 CALL section_vals_val_get(section, "MAP_ATOMS", i_rep_section=isec, c_vals=atm_names)
1100 map_atoms = atm_names
1101 CALL uppercase(map_atoms(1))
1102 CALL uppercase(map_atoms(2))
1103 CALL set_bmhft_ff(map_atoms(1), map_atoms(2), nonbonded%pot(start + isec)%pot%set(1)%ft)
1104 END IF
1105 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1106 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1107 !
1108 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1109 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1110 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1111 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1112 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1113 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1114 END DO
1115 END SUBROUTINE read_bmhft_section
1116
1117! **************************************************************************************************
1118!> \brief Reads the BMHFTD section
1119!> \param nonbonded ...
1120!> \param section ...
1121!> \param start ...
1122!> \author Mathieu Salanne 05.2010
1123! **************************************************************************************************
1124 SUBROUTINE read_bmhftd_section(nonbonded, section, start)
1125 TYPE(pair_potential_p_type), POINTER :: nonbonded
1126 TYPE(section_vals_type), POINTER :: section
1127 INTEGER, INTENT(IN) :: start
1128
1129 CHARACTER(LEN=default_string_length), DIMENSION(2) :: map_atoms
1130 CHARACTER(LEN=default_string_length), &
1131 DIMENSION(:), POINTER :: atm_names
1132 INTEGER :: i, isec, n_items, n_rep
1133 REAL(kind=dp) :: rcut
1134 REAL(kind=dp), DIMENSION(:), POINTER :: bd_vals
1135
1136 NULLIFY (bd_vals)
1137
1138 CALL section_vals_get(section, n_repetition=n_items)
1139
1140 DO isec = 1, n_items
1141 CALL cite_reference(tosi1964a)
1142 CALL cite_reference(tosi1964b)
1143 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1144 nonbonded%pot(start + isec)%pot%type = ftd_type
1145 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1146 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1147 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1148 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1149
1150 CALL section_vals_val_get(section, "A", i_rep_section=isec, n_rep_val=i)
1151 IF (i == 1) THEN
1152 CALL section_vals_val_get(section, "A", i_rep_section=isec, &
1153 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%a)
1154 CALL section_vals_val_get(section, "B", i_rep_section=isec, &
1155 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%b)
1156 CALL section_vals_val_get(section, "C", i_rep_section=isec, &
1157 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%c)
1158 CALL section_vals_val_get(section, "D", i_rep_section=isec, &
1159 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%d)
1160 CALL section_vals_val_get(section, "BD", i_rep_section=isec, r_vals=bd_vals)
1161 IF (ASSOCIATED(bd_vals)) THEN
1162 SELECT CASE (SIZE(bd_vals))
1163 CASE (0)
1164 cpabort("No values specified for parameter BD in section &BMHFTD")
1165 CASE (1)
1166 nonbonded%pot(start + isec)%pot%set(1)%ftd%bd(1:2) = bd_vals(1)
1167 CASE (2)
1168 nonbonded%pot(start + isec)%pot%set(1)%ftd%bd(1:2) = bd_vals(1:2)
1169 CASE DEFAULT
1170 cpabort("Too many values specified for parameter BD in section &BMHFTD")
1171 END SELECT
1172 ELSE
1173 cpabort("Parameter BD in section &BMHFTD was not specified")
1174 END IF
1175 ELSE
1176 CALL section_vals_val_get(section, "MAP_ATOMS", i_rep_section=isec, c_vals=atm_names)
1177 map_atoms = atm_names
1178 CALL uppercase(map_atoms(1))
1179 CALL uppercase(map_atoms(2))
1180 CALL set_bmhftd_ff()
1181 END IF
1182 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1183 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1184 !
1185 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1186 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1187 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1188 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1189 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1190 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1191 END DO
1192 END SUBROUTINE read_bmhftd_section
1193
1194! **************************************************************************************************
1195!> \brief Reads the Buckingham 4 Ranges potential section
1196!> \param nonbonded ...
1197!> \param section ...
1198!> \param start ...
1199!> \par History
1200!> MK (11.11.2010): Automatic fit of the (default) polynomial coefficients
1201!> \author MI,MK
1202! **************************************************************************************************
1203 SUBROUTINE read_b4_section(nonbonded, section, start)
1204
1205 TYPE(pair_potential_p_type), POINTER :: nonbonded
1206 TYPE(section_vals_type), POINTER :: section
1207 INTEGER, INTENT(IN) :: start
1208
1209 CHARACTER(LEN=default_string_length), &
1210 DIMENSION(:), POINTER :: atm_names
1211 INTEGER :: i, ir, isec, n_items, n_rep, np1, np2
1212 LOGICAL :: explicit_poly1, explicit_poly2
1213 REAL(kind=dp) :: a, b, c, eval_error, r1, r2, r3, rcut
1214 REAL(kind=dp), DIMENSION(10) :: v, x
1215 REAL(kind=dp), DIMENSION(10, 10) :: p, p_inv
1216 REAL(kind=dp), DIMENSION(:), POINTER :: coeff1, coeff2, list
1217
1218 NULLIFY (coeff1)
1219 NULLIFY (coeff2)
1220
1221 CALL section_vals_get(section, n_repetition=n_items)
1222
1223 DO isec = 1, n_items
1224 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1225 CALL section_vals_val_get(section, "A", i_rep_section=isec, r_val=a)
1226 CALL section_vals_val_get(section, "B", i_rep_section=isec, r_val=b)
1227 CALL section_vals_val_get(section, "C", i_rep_section=isec, r_val=c)
1228 CALL section_vals_val_get(section, "R1", i_rep_section=isec, r_val=r1)
1229 CALL section_vals_val_get(section, "R2", i_rep_section=isec, r_val=r2)
1230 CALL section_vals_val_get(section, "R3", i_rep_section=isec, r_val=r3)
1231 CALL section_vals_val_get(section, "POLY1", explicit=explicit_poly1, n_rep_val=n_rep)
1232 ! Check if polynomial coefficients were specified for range 2 and 3 explicitly
1233 IF (explicit_poly1) THEN
1234 np1 = 0
1235 DO ir = 1, n_rep
1236 NULLIFY (list)
1237 CALL section_vals_val_get(section, "POLY1", i_rep_val=ir, r_vals=list)
1238 IF (ASSOCIATED(list)) THEN
1239 CALL reallocate(coeff1, 0, np1 + SIZE(list) - 1)
1240 DO i = 1, SIZE(list)
1241 coeff1(i + np1 - 1) = list(i)
1242 END DO
1243 np1 = np1 + SIZE(list)
1244 END IF
1245 END DO
1246 END IF
1247 CALL section_vals_val_get(section, "POLY2", explicit=explicit_poly2, n_rep_val=n_rep)
1248 IF (explicit_poly2) THEN
1249 np2 = 0
1250 DO ir = 1, n_rep
1251 NULLIFY (list)
1252 CALL section_vals_val_get(section, "POLY2", i_rep_val=ir, r_vals=list)
1253 IF (ASSOCIATED(list)) THEN
1254 CALL reallocate(coeff2, 0, np2 + SIZE(list) - 1)
1255 DO i = 1, SIZE(list)
1256 coeff2(i + np2 - 1) = list(i)
1257 END DO
1258 np2 = np2 + SIZE(list)
1259 END IF
1260 END DO
1261 END IF
1262 ! Default is a 5th/3rd-order polynomial fit
1263 IF ((.NOT. explicit_poly1) .OR. (.NOT. explicit_poly2)) THEN
1264 ! Build matrix p and vector v to calculate the polynomial coefficients
1265 ! in the vector x from p*x = v
1266 p(:, :) = 0.0_dp
1267 ! Row 1: Match the 5th-order polynomial and the potential at r1
1268 p(1, 1) = 1.0_dp
1269 DO i = 2, 6
1270 p(1, i) = p(1, i - 1)*r1
1271 END DO
1272 ! Row 2: Match the first derivatives of the 5th-order polynomial and the potential at r1
1273 DO i = 2, 6
1274 p(2, i) = real(i - 1, kind=dp)*p(1, i - 1)
1275 END DO
1276 ! Row 3: Match the second derivatives of the 5th-order polynomial and the potential at r1
1277 DO i = 3, 6
1278 p(3, i) = real(i - 1, kind=dp)*p(2, i - 1)
1279 END DO
1280 ! Row 4: Match the 5th-order and the 3rd-order polynomials at r2
1281 p(4, 1) = 1.0_dp
1282 DO i = 2, 6
1283 p(4, i) = p(4, i - 1)*r2
1284 END DO
1285 p(4, 7) = -1.0_dp
1286 DO i = 8, 10
1287 p(4, i) = p(4, i - 1)*r2
1288 END DO
1289 ! Row 5: Match the first derivatives of the 5th-order and the 3rd-order polynomials at r2
1290 DO i = 2, 6
1291 p(5, i) = real(i - 1, kind=dp)*p(4, i - 1)
1292 END DO
1293 DO i = 8, 10
1294 p(5, i) = real(i - 7, kind=dp)*p(4, i - 1)
1295 END DO
1296 ! Row 6: Match the second derivatives of the 5th-order and the 3rd-order polynomials at r2
1297 DO i = 3, 6
1298 p(6, i) = real(i - 1, kind=dp)*p(5, i - 1)
1299 END DO
1300 DO i = 9, 10
1301 p(6, i) = real(i - 7, kind=dp)*p(5, i - 1)
1302 END DO
1303 ! Row 7: Minimum at r2, ie. the first derivative of the 3rd-order polynomial has to be zero at r2
1304 DO i = 8, 10
1305 p(7, i) = -p(5, i)
1306 END DO
1307 ! Row 8: Match the 3rd-order polynomial and the potential at r3
1308 p(8, 7) = 1.0_dp
1309 DO i = 8, 10
1310 p(8, i) = p(8, i - 1)*r3
1311 END DO
1312 ! Row 9: Match the first derivatives of the 3rd-order polynomial and the potential at r3
1313 DO i = 8, 10
1314 p(9, i) = real(i - 7, kind=dp)*p(8, i - 1)
1315 END DO
1316 ! Row 10: Match the second derivatives of the 3rd-order polynomial and the potential at r3
1317 DO i = 9, 10
1318 p(10, i) = real(i - 7, kind=dp)*p(9, i - 1)
1319 END DO
1320 ! Build the vector v
1321 v(1) = a*exp(-b*r1)
1322 v(2) = -b*v(1)
1323 v(3) = -b*v(2)
1324 v(4:7) = 0.0_dp
1325 v(8) = -c/p(8, 10)**2 ! = -c/r3**6
1326 v(9) = -6.0_dp*v(8)/r3
1327 v(10) = -7.0_dp*v(9)/r3
1328 ! Calculate p_inv the inverse of the matrix p
1329 p_inv(:, :) = 0.0_dp
1330 CALL invert_matrix(p, p_inv, eval_error)
1331 IF (eval_error >= 1.0e-8_dp) &
1332 CALL cp_warn(__location__, &
1333 "The polynomial fit for the BUCK4RANGES potential is only accurate to "// &
1334 trim(cp_to_string(eval_error)))
1335 ! Get the 6 coefficients of the 5th-order polynomial -> x(1:6)
1336 ! and the 4 coefficients of the 3rd-order polynomial -> x(7:10)
1337 x(:) = matmul(p_inv(:, :), v(:))
1338 ELSE
1339 x(:) = 0.0_dp
1340 END IF
1341
1342 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1343
1344 nonbonded%pot(start + isec)%pot%type = b4_type
1345 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1346 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1347 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1348 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1349 nonbonded%pot(start + isec)%pot%set(1)%buck4r%a = a
1350 nonbonded%pot(start + isec)%pot%set(1)%buck4r%b = b
1351 nonbonded%pot(start + isec)%pot%set(1)%buck4r%c = c
1352 nonbonded%pot(start + isec)%pot%set(1)%buck4r%r1 = r1
1353 nonbonded%pot(start + isec)%pot%set(1)%buck4r%r2 = r2
1354 nonbonded%pot(start + isec)%pot%set(1)%buck4r%r3 = r3
1355 IF ((.NOT. explicit_poly1) .OR. (.NOT. explicit_poly2)) THEN
1356 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly1 = 5
1357 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly1(0:5) = x(1:6)
1358 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly2 = 3
1359 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly2(0:3) = x(7:10)
1360 ELSE
1361 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly1 = np1 - 1
1362 cpassert(np1 - 1 <= 10)
1363 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly1(0:np1 - 1) = coeff1(0:np1 - 1)
1364 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly2 = np2 - 1
1365 cpassert(np2 - 1 <= 10)
1366 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly2(0:np2 - 1) = coeff2(0:np2 - 1)
1367 END IF
1368 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1369
1370 IF (ASSOCIATED(coeff1)) THEN
1371 DEALLOCATE (coeff1)
1372 END IF
1373 IF (ASSOCIATED(coeff2)) THEN
1374 DEALLOCATE (coeff2)
1375 END IF
1376 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1377 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1378 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1379 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1380 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1381 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1382 END DO
1383
1384 END SUBROUTINE read_b4_section
1385
1386! **************************************************************************************************
1387!> \brief Reads the GENPOT - generic potential section
1388!> \param nonbonded ...
1389!> \param section ...
1390!> \param start ...
1391!> \author Teodoro Laino - 10.2006
1392! **************************************************************************************************
1393 SUBROUTINE read_gp_section(nonbonded, section, start)
1394 TYPE(pair_potential_p_type), POINTER :: nonbonded
1395 TYPE(section_vals_type), POINTER :: section
1396 INTEGER, INTENT(IN) :: start
1397
1398 CHARACTER(LEN=default_string_length), &
1399 DIMENSION(:), POINTER :: atm_names
1400 INTEGER :: isec, n_items, n_rep
1401 REAL(kind=dp) :: rcut
1402
1403 CALL section_vals_get(section, n_repetition=n_items)
1404 DO isec = 1, n_items
1405 NULLIFY (atm_names)
1406 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1407 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1408 nonbonded%pot(start + isec)%pot%type = gp_type
1409 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1410 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1411 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1412 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1413 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1414 ! Parse the genpot info
1415 CALL get_generic_info(section, "FUNCTION", nonbonded%pot(start + isec)%pot%set(1)%gp%potential, &
1416 nonbonded%pot(start + isec)%pot%set(1)%gp%parameters, &
1417 nonbonded%pot(start + isec)%pot%set(1)%gp%values, &
1418 size_variables=1, i_rep_sec=isec)
1419 nonbonded%pot(start + isec)%pot%set(1)%gp%variables = nonbonded%pot(start + isec)%pot%set(1)%gp%parameters(1)
1420 !
1421 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1422 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1423 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1424 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1425 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1426 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1427 END DO
1428 END SUBROUTINE read_gp_section
1429
1430! **************************************************************************************************
1431!> \brief Reads the tersoff section
1432!> \param nonbonded ...
1433!> \param section ...
1434!> \param start ...
1435!> \param tersoff_section ...
1436!> \author ikuo
1437! **************************************************************************************************
1438 SUBROUTINE read_tersoff_section(nonbonded, section, start, tersoff_section)
1439 TYPE(pair_potential_p_type), POINTER :: nonbonded
1440 TYPE(section_vals_type), POINTER :: section
1441 INTEGER, INTENT(IN) :: start
1442 TYPE(section_vals_type), POINTER :: tersoff_section
1443
1444 CHARACTER(LEN=default_string_length), &
1445 DIMENSION(:), POINTER :: atm_names
1446 INTEGER :: isec, n_items, n_rep
1447 REAL(kind=dp) :: rcut, rcutsq
1448
1449 CALL section_vals_get(section, n_repetition=n_items)
1450 DO isec = 1, n_items
1451 CALL cite_reference(tersoff1988)
1452 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1453
1454 nonbonded%pot(start + isec)%pot%type = tersoff_type
1455 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1456 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1457 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1458 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1459
1460 CALL section_vals_val_get(tersoff_section, "A", i_rep_section=isec, &
1461 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%A)
1462 CALL section_vals_val_get(tersoff_section, "B", i_rep_section=isec, &
1463 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%B)
1464 CALL section_vals_val_get(tersoff_section, "lambda1", i_rep_section=isec, &
1465 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%lambda1)
1466 CALL section_vals_val_get(tersoff_section, "lambda2", i_rep_section=isec, &
1467 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%lambda2)
1468 CALL section_vals_val_get(tersoff_section, "alpha", i_rep_section=isec, &
1469 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%alpha)
1470 CALL section_vals_val_get(tersoff_section, "beta", i_rep_section=isec, &
1471 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%beta)
1472 CALL section_vals_val_get(tersoff_section, "n", i_rep_section=isec, &
1473 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%n)
1474 CALL section_vals_val_get(tersoff_section, "c", i_rep_section=isec, &
1475 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%c)
1476 CALL section_vals_val_get(tersoff_section, "d", i_rep_section=isec, &
1477 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%d)
1478 CALL section_vals_val_get(tersoff_section, "h", i_rep_section=isec, &
1479 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%h)
1480 CALL section_vals_val_get(tersoff_section, "lambda3", i_rep_section=isec, &
1481 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%lambda3)
1482 CALL section_vals_val_get(tersoff_section, "bigR", i_rep_section=isec, &
1483 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigR)
1484 CALL section_vals_val_get(tersoff_section, "bigD", i_rep_section=isec, &
1485 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigD)
1486
1487 rcutsq = (nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigR + &
1488 nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigD)**2
1489 nonbonded%pot(start + isec)%pot%set(1)%tersoff%rcutsq = rcutsq
1490 nonbonded%pot(start + isec)%pot%rcutsq = rcutsq
1491
1492 ! In case it is defined override the standard specification of RCUT
1493 CALL section_vals_val_get(tersoff_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1494 IF (n_rep == 1) THEN
1495 CALL section_vals_val_get(tersoff_section, "RCUT", i_rep_section=isec, r_val=rcut)
1496 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1497 END IF
1498 END DO
1499 END SUBROUTINE read_tersoff_section
1500
1501! **************************************************************************************************
1502!> \brief Reads the gal19 section
1503!> \param nonbonded ...
1504!> \param section ...
1505!> \param start ...
1506!> \param gal_section ...
1507!> \author Clabaut Paul
1508! **************************************************************************************************
1509 SUBROUTINE read_gal_section(nonbonded, section, start, gal_section)
1510 TYPE(pair_potential_p_type), POINTER :: nonbonded
1511 TYPE(section_vals_type), POINTER :: section
1512 INTEGER, INTENT(IN) :: start
1513 TYPE(section_vals_type), POINTER :: gal_section
1514
1515 CHARACTER(LEN=default_string_length), &
1516 DIMENSION(:), POINTER :: atm_names
1517 INTEGER :: iatom, isec, n_items, n_rep, nval
1518 LOGICAL :: is_ok
1519 REAL(kind=dp) :: rcut, rval
1520 REAL(kind=dp), DIMENSION(:), POINTER :: rvalues
1521 TYPE(cp_sll_val_type), POINTER :: list
1522 TYPE(section_vals_type), POINTER :: subsection
1523 TYPE(val_type), POINTER :: val
1524
1525 CALL section_vals_get(section, n_repetition=n_items)
1526 DO isec = 1, n_items
1527 CALL cite_reference(clabaut2020)
1528 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1529
1530 nonbonded%pot(start + isec)%pot%type = gal_type
1531 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1532 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1533 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1534 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1535
1536 CALL section_vals_val_get(section, "METALS", i_rep_section=isec, c_vals=atm_names)
1537 IF (any(len_trim(atm_names(:)) > 2)) THEN
1538 cpwarn("The atom name will be truncated.")
1539 END IF
1540 nonbonded%pot(start + isec)%pot%set(1)%gal%met1 = trim(atm_names(1))
1541 nonbonded%pot(start + isec)%pot%set(1)%gal%met2 = trim(atm_names(2))
1542
1543 CALL section_vals_val_get(gal_section, "epsilon", i_rep_section=isec, &
1544 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%epsilon)
1545 CALL section_vals_val_get(gal_section, "bxy", i_rep_section=isec, &
1546 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%bxy)
1547 CALL section_vals_val_get(gal_section, "bz", i_rep_section=isec, &
1548 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%bz)
1549
1550 CALL section_vals_val_get(gal_section, "r", i_rep_section=isec, r_vals=rvalues)
1551 nonbonded%pot(start + isec)%pot%set(1)%gal%r1 = rvalues(1)
1552 nonbonded%pot(start + isec)%pot%set(1)%gal%r2 = rvalues(2)
1553
1554 CALL section_vals_val_get(gal_section, "a1", i_rep_section=isec, &
1555 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a1)
1556 CALL section_vals_val_get(gal_section, "a2", i_rep_section=isec, &
1557 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a2)
1558 CALL section_vals_val_get(gal_section, "a3", i_rep_section=isec, &
1559 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a3)
1560 CALL section_vals_val_get(gal_section, "a4", i_rep_section=isec, &
1561 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a4)
1562 CALL section_vals_val_get(gal_section, "A", i_rep_section=isec, &
1563 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a)
1564 CALL section_vals_val_get(gal_section, "B", i_rep_section=isec, &
1565 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%b)
1566 CALL section_vals_val_get(gal_section, "C", i_rep_section=isec, &
1567 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%c)
1568 NULLIFY (list)
1569 subsection => section_vals_get_subs_vals(section, "GCN", i_rep_section=isec)
1570 CALL section_vals_val_get(subsection, "_DEFAULT_KEYWORD_", n_rep_val=nval)
1571 ALLOCATE (nonbonded%pot(start + isec)%pot%set(1)%gal%gcn(nval))
1572 CALL section_vals_list_get(subsection, "_DEFAULT_KEYWORD_", list=list)
1573 DO iatom = 1, nval
1574 ! we use only the first default_string_length characters of each line
1575 is_ok = cp_sll_val_next(list, val)
1576 CALL val_get(val, r_val=rval)
1577 ! assign values
1578 nonbonded%pot(start + isec)%pot%set(1)%gal%gcn(iatom) = rval
1579 END DO
1580
1581 CALL section_vals_val_get(gal_section, "Fit_express", i_rep_section=isec, &
1582 l_val=nonbonded%pot(start + isec)%pot%set(1)%gal%express)
1583
1584 ! ! In case it is defined override the standard specification of RCUT
1585 CALL section_vals_val_get(gal_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1586 IF (n_rep == 1) THEN
1587 CALL section_vals_val_get(gal_section, "RCUT", i_rep_section=isec, r_val=rcut)
1588 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1589 nonbonded%pot(start + isec)%pot%set(1)%gal%rcutsq = rcut**2
1590 END IF
1591 END DO
1592 END SUBROUTINE read_gal_section
1593
1594! **************************************************************************************************
1595!> \brief Reads the gal21 section
1596!> \param nonbonded ...
1597!> \param section ...
1598!> \param start ...
1599!> \param gal21_section ...
1600!> \author Clabaut Paul
1601! **************************************************************************************************
1602 SUBROUTINE read_gal21_section(nonbonded, section, start, gal21_section)
1603 TYPE(pair_potential_p_type), POINTER :: nonbonded
1604 TYPE(section_vals_type), POINTER :: section
1605 INTEGER, INTENT(IN) :: start
1606 TYPE(section_vals_type), POINTER :: gal21_section
1607
1608 CHARACTER(LEN=default_string_length), &
1609 DIMENSION(:), POINTER :: atm_names
1610 INTEGER :: iatom, isec, n_items, n_rep, nval
1611 LOGICAL :: is_ok
1612 REAL(kind=dp) :: rcut, rval
1613 REAL(kind=dp), DIMENSION(:), POINTER :: rvalues
1614 TYPE(cp_sll_val_type), POINTER :: list
1615 TYPE(section_vals_type), POINTER :: subsection
1616 TYPE(val_type), POINTER :: val
1617
1618 CALL section_vals_get(section, n_repetition=n_items)
1619 DO isec = 1, n_items
1620 CALL cite_reference(clabaut2021)
1621 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1622
1623 nonbonded%pot(start + isec)%pot%type = gal21_type
1624 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1625 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1626 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1627 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1628
1629 CALL section_vals_val_get(section, "METALS", i_rep_section=isec, c_vals=atm_names)
1630 IF (any(len_trim(atm_names(:)) > 2)) THEN
1631 cpwarn("The atom name will be truncated.")
1632 END IF
1633 nonbonded%pot(start + isec)%pot%set(1)%gal21%met1 = trim(atm_names(1))
1634 nonbonded%pot(start + isec)%pot%set(1)%gal21%met2 = trim(atm_names(2))
1635
1636 CALL section_vals_val_get(gal21_section, "epsilon", i_rep_section=isec, r_vals=rvalues)
1637 nonbonded%pot(start + isec)%pot%set(1)%gal21%epsilon1 = rvalues(1)
1638 nonbonded%pot(start + isec)%pot%set(1)%gal21%epsilon2 = rvalues(2)
1639 nonbonded%pot(start + isec)%pot%set(1)%gal21%epsilon3 = rvalues(3)
1640
1641 CALL section_vals_val_get(gal21_section, "bxy", i_rep_section=isec, r_vals=rvalues)
1642 nonbonded%pot(start + isec)%pot%set(1)%gal21%bxy1 = rvalues(1)
1643 nonbonded%pot(start + isec)%pot%set(1)%gal21%bxy2 = rvalues(2)
1644
1645 CALL section_vals_val_get(gal21_section, "bz", i_rep_section=isec, r_vals=rvalues)
1646 nonbonded%pot(start + isec)%pot%set(1)%gal21%bz1 = rvalues(1)
1647 nonbonded%pot(start + isec)%pot%set(1)%gal21%bz2 = rvalues(2)
1648
1649 CALL section_vals_val_get(gal21_section, "r", i_rep_section=isec, r_vals=rvalues)
1650 nonbonded%pot(start + isec)%pot%set(1)%gal21%r1 = rvalues(1)
1651 nonbonded%pot(start + isec)%pot%set(1)%gal21%r2 = rvalues(2)
1652
1653 CALL section_vals_val_get(gal21_section, "a1", i_rep_section=isec, r_vals=rvalues)
1654 nonbonded%pot(start + isec)%pot%set(1)%gal21%a11 = rvalues(1)
1655 nonbonded%pot(start + isec)%pot%set(1)%gal21%a12 = rvalues(2)
1656 nonbonded%pot(start + isec)%pot%set(1)%gal21%a13 = rvalues(3)
1657
1658 CALL section_vals_val_get(gal21_section, "a2", i_rep_section=isec, r_vals=rvalues)
1659 nonbonded%pot(start + isec)%pot%set(1)%gal21%a21 = rvalues(1)
1660 nonbonded%pot(start + isec)%pot%set(1)%gal21%a22 = rvalues(2)
1661 nonbonded%pot(start + isec)%pot%set(1)%gal21%a23 = rvalues(3)
1662
1663 CALL section_vals_val_get(gal21_section, "a3", i_rep_section=isec, r_vals=rvalues)
1664 nonbonded%pot(start + isec)%pot%set(1)%gal21%a31 = rvalues(1)
1665 nonbonded%pot(start + isec)%pot%set(1)%gal21%a32 = rvalues(2)
1666 nonbonded%pot(start + isec)%pot%set(1)%gal21%a33 = rvalues(3)
1667
1668 CALL section_vals_val_get(gal21_section, "a4", i_rep_section=isec, r_vals=rvalues)
1669 nonbonded%pot(start + isec)%pot%set(1)%gal21%a41 = rvalues(1)
1670 nonbonded%pot(start + isec)%pot%set(1)%gal21%a42 = rvalues(2)
1671 nonbonded%pot(start + isec)%pot%set(1)%gal21%a43 = rvalues(3)
1672
1673 CALL section_vals_val_get(gal21_section, "A", i_rep_section=isec, r_vals=rvalues)
1674 nonbonded%pot(start + isec)%pot%set(1)%gal21%AO1 = rvalues(1)
1675 nonbonded%pot(start + isec)%pot%set(1)%gal21%AO2 = rvalues(2)
1676
1677 CALL section_vals_val_get(gal21_section, "B", i_rep_section=isec, r_vals=rvalues)
1678 nonbonded%pot(start + isec)%pot%set(1)%gal21%BO1 = rvalues(1)
1679 nonbonded%pot(start + isec)%pot%set(1)%gal21%BO2 = rvalues(2)
1680
1681 CALL section_vals_val_get(gal21_section, "C", i_rep_section=isec, &
1682 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal21%c)
1683
1684 CALL section_vals_val_get(gal21_section, "AH", i_rep_section=isec, r_vals=rvalues)
1685 nonbonded%pot(start + isec)%pot%set(1)%gal21%AH1 = rvalues(1)
1686 nonbonded%pot(start + isec)%pot%set(1)%gal21%AH2 = rvalues(2)
1687
1688 CALL section_vals_val_get(gal21_section, "BH", i_rep_section=isec, r_vals=rvalues)
1689 nonbonded%pot(start + isec)%pot%set(1)%gal21%BH1 = rvalues(1)
1690 nonbonded%pot(start + isec)%pot%set(1)%gal21%BH2 = rvalues(2)
1691
1692 NULLIFY (list)
1693 subsection => section_vals_get_subs_vals(section, "GCN", i_rep_section=isec)
1694 CALL section_vals_val_get(subsection, "_DEFAULT_KEYWORD_", n_rep_val=nval)
1695 ALLOCATE (nonbonded%pot(start + isec)%pot%set(1)%gal21%gcn(nval))
1696 CALL section_vals_list_get(subsection, "_DEFAULT_KEYWORD_", list=list)
1697 DO iatom = 1, nval
1698 ! we use only the first default_string_length characters of each line
1699 is_ok = cp_sll_val_next(list, val)
1700 CALL val_get(val, r_val=rval)
1701 ! assign values
1702 nonbonded%pot(start + isec)%pot%set(1)%gal21%gcn(iatom) = rval
1703 END DO
1704
1705 CALL section_vals_val_get(gal21_section, "Fit_express", i_rep_section=isec, &
1706 l_val=nonbonded%pot(start + isec)%pot%set(1)%gal21%express)
1707
1708 ! ! In case it is defined override the standard specification of RCUT
1709 CALL section_vals_val_get(gal21_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1710 IF (n_rep == 1) THEN
1711 CALL section_vals_val_get(gal21_section, "RCUT", i_rep_section=isec, r_val=rcut)
1712 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1713 nonbonded%pot(start + isec)%pot%set(1)%gal21%rcutsq = rcut**2
1714 END IF
1715 END DO
1716 END SUBROUTINE read_gal21_section
1717
1718! **************************************************************************************************
1719!> \brief Reads the siepmann section
1720!> \param nonbonded ...
1721!> \param section ...
1722!> \param start ...
1723!> \param siepmann_section ...
1724!> \author Dorothea Golze
1725! **************************************************************************************************
1726 SUBROUTINE read_siepmann_section(nonbonded, section, start, siepmann_section)
1727 TYPE(pair_potential_p_type), POINTER :: nonbonded
1728 TYPE(section_vals_type), POINTER :: section
1729 INTEGER, INTENT(IN) :: start
1730 TYPE(section_vals_type), POINTER :: siepmann_section
1731
1732 CHARACTER(LEN=default_string_length), &
1733 DIMENSION(:), POINTER :: atm_names
1734 INTEGER :: isec, n_items, n_rep
1735 REAL(kind=dp) :: rcut
1736
1737 CALL section_vals_get(section, n_repetition=n_items)
1738 DO isec = 1, n_items
1739 CALL cite_reference(siepmann1995)
1740 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1741
1742 nonbonded%pot(start + isec)%pot%type = siepmann_type
1743 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1744 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1745 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1746 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1747
1748 CALL section_vals_val_get(siepmann_section, "B", i_rep_section=isec, &
1749 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%B)
1750 CALL section_vals_val_get(siepmann_section, "D", i_rep_section=isec, &
1751 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%D)
1752 CALL section_vals_val_get(siepmann_section, "E", i_rep_section=isec, &
1753 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%E)
1754 CALL section_vals_val_get(siepmann_section, "F", i_rep_section=isec, &
1755 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%F)
1756 CALL section_vals_val_get(siepmann_section, "beta", i_rep_section=isec, &
1757 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%beta)
1758 CALL section_vals_val_get(siepmann_section, "ALLOW_OH_FORMATION", i_rep_section=isec, &
1759 l_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%allow_oh_formation)
1760 CALL section_vals_val_get(siepmann_section, "ALLOW_H3O_FORMATION", i_rep_section=isec, &
1761 l_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%allow_h3o_formation)
1762 CALL section_vals_val_get(siepmann_section, "ALLOW_O_FORMATION", i_rep_section=isec, &
1763 l_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%allow_o_formation)
1764
1765 ! ! In case it is defined override the standard specification of RCUT
1766 CALL section_vals_val_get(siepmann_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1767 IF (n_rep == 1) THEN
1768 CALL section_vals_val_get(siepmann_section, "RCUT", i_rep_section=isec, r_val=rcut)
1769 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1770 nonbonded%pot(start + isec)%pot%set(1)%siepmann%rcutsq = rcut**2
1771 END IF
1772 END DO
1773 END SUBROUTINE read_siepmann_section
1774
1775! **************************************************************************************************
1776!> \brief Reads the Buckingham plus Morse potential section
1777!> \param nonbonded ...
1778!> \param section ...
1779!> \param start ...
1780!> \author MI
1781! **************************************************************************************************
1782 SUBROUTINE read_bm_section(nonbonded, section, start)
1783 TYPE(pair_potential_p_type), POINTER :: nonbonded
1784 TYPE(section_vals_type), POINTER :: section
1785 INTEGER, INTENT(IN) :: start
1786
1787 CHARACTER(LEN=default_string_length), &
1788 DIMENSION(:), POINTER :: atm_names
1789 INTEGER :: isec, n_items, n_rep
1790 REAL(kind=dp) :: a1, a2, b1, b2, beta, c, d, f0, r0, rcut
1791
1792 CALL section_vals_get(section, n_repetition=n_items)
1793 DO isec = 1, n_items
1794 CALL cite_reference(yamada2000)
1795 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1796 CALL section_vals_val_get(section, "F0", i_rep_section=isec, r_val=f0)
1797 CALL section_vals_val_get(section, "A1", i_rep_section=isec, r_val=a1)
1798 CALL section_vals_val_get(section, "A2", i_rep_section=isec, r_val=a2)
1799 CALL section_vals_val_get(section, "B1", i_rep_section=isec, r_val=b1)
1800 CALL section_vals_val_get(section, "B2", i_rep_section=isec, r_val=b2)
1801 CALL section_vals_val_get(section, "C", i_rep_section=isec, r_val=c)
1802 CALL section_vals_val_get(section, "D", i_rep_section=isec, r_val=d)
1803 CALL section_vals_val_get(section, "R0", i_rep_section=isec, r_val=r0)
1804 CALL section_vals_val_get(section, "Beta", i_rep_section=isec, r_val=beta)
1805 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1806
1807 nonbonded%pot(start + isec)%pot%type = bm_type
1808 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1809 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1810 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1811 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1812 nonbonded%pot(start + isec)%pot%set(1)%buckmo%f0 = f0
1813 nonbonded%pot(start + isec)%pot%set(1)%buckmo%a1 = a1
1814 nonbonded%pot(start + isec)%pot%set(1)%buckmo%a2 = a2
1815 nonbonded%pot(start + isec)%pot%set(1)%buckmo%b1 = b1
1816 nonbonded%pot(start + isec)%pot%set(1)%buckmo%b2 = b2
1817 nonbonded%pot(start + isec)%pot%set(1)%buckmo%c = c
1818 nonbonded%pot(start + isec)%pot%set(1)%buckmo%d = d
1819 nonbonded%pot(start + isec)%pot%set(1)%buckmo%r0 = r0
1820 nonbonded%pot(start + isec)%pot%set(1)%buckmo%beta = beta
1821 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1822 !
1823 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1824 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1825 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1826 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1827 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1828 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1829 END DO
1830 END SUBROUTINE read_bm_section
1831
1832! **************************************************************************************************
1833!> \brief Reads the TABPOT section
1834!> \param nonbonded ...
1835!> \param section ...
1836!> \param start ...
1837!> \param para_env ...
1838!> \param mm_section ...
1839!> \author Alex Mironenko, Da Teng
1840! **************************************************************************************************
1841 SUBROUTINE read_tabpot_section(nonbonded, section, start, para_env, mm_section)
1842 TYPE(pair_potential_p_type), POINTER :: nonbonded
1843 TYPE(section_vals_type), POINTER :: section
1844 INTEGER, INTENT(IN) :: start
1845 TYPE(mp_para_env_type), POINTER :: para_env
1846 TYPE(section_vals_type), POINTER :: mm_section
1847
1848 CHARACTER(LEN=default_string_length), &
1849 DIMENSION(:), POINTER :: atm_names
1850 INTEGER :: isec, n_items
1851
1852 CALL section_vals_get(section, n_repetition=n_items)
1853 DO isec = 1, n_items
1854 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1855 nonbonded%pot(start + isec)%pot%type = tab_type
1856 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1857 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1858 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1859 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1860 CALL section_vals_val_get(section, "PARM_FILE_NAME", i_rep_section=isec, &
1861 c_val=nonbonded%pot(start + isec)%pot%set(1)%tab%tabpot_file_name)
1862 CALL read_tabpot_data(nonbonded%pot(start + isec)%pot%set(1)%tab, para_env, mm_section)
1863 nonbonded%pot(start + isec)%pot%set(1)%tab%index = isec
1864 END DO
1865 END SUBROUTINE read_tabpot_section
1866
1867! **************************************************************************************************
1868!> \brief Reads the CHARGE section
1869!> \param charge_atm ...
1870!> \param charge ...
1871!> \param section ...
1872!> \param start ...
1873!> \author teo
1874! **************************************************************************************************
1875 SUBROUTINE read_chrg_section(charge_atm, charge, section, start)
1876 CHARACTER(LEN=default_string_length), &
1877 DIMENSION(:), POINTER :: charge_atm
1878 REAL(kind=dp), DIMENSION(:), POINTER :: charge
1879 TYPE(section_vals_type), POINTER :: section
1880 INTEGER, INTENT(IN) :: start
1881
1882 CHARACTER(LEN=default_string_length) :: atm_name
1883 INTEGER :: isec, n_items
1884
1885 CALL section_vals_get(section, n_repetition=n_items)
1886 DO isec = 1, n_items
1887 CALL section_vals_val_get(section, "ATOM", i_rep_section=isec, c_val=atm_name)
1888 charge_atm(start + isec) = atm_name
1889 CALL uppercase(charge_atm(start + isec))
1890 CALL section_vals_val_get(section, "CHARGE", i_rep_section=isec, r_val=charge(start + isec))
1891 END DO
1892 END SUBROUTINE read_chrg_section
1893
1894! **************************************************************************************************
1895!> \brief Reads the POLARIZABILITY section
1896!> \param apol_atm ...
1897!> \param apol ...
1898!> \param damping_list ...
1899!> \param section ...
1900!> \param start ...
1901!> \author Marcel Baer
1902! **************************************************************************************************
1903 SUBROUTINE read_apol_section(apol_atm, apol, damping_list, section, &
1904 start)
1905 CHARACTER(LEN=default_string_length), &
1906 DIMENSION(:), POINTER :: apol_atm
1907 REAL(kind=dp), DIMENSION(:), POINTER :: apol
1908 TYPE(damping_info_type), DIMENSION(:), POINTER :: damping_list
1909 TYPE(section_vals_type), POINTER :: section
1910 INTEGER, INTENT(IN) :: start
1911
1912 CHARACTER(LEN=default_string_length) :: atm_name
1913 INTEGER :: isec, isec_damp, n_damp, n_items, &
1914 start_damp, tmp_damp
1915 TYPE(section_vals_type), POINTER :: tmp_section
1916
1917 CALL section_vals_get(section, n_repetition=n_items)
1918 NULLIFY (tmp_section)
1919 n_damp = 0
1920! *** Counts number of DIPOLE%DAMPING sections ****
1921 DO isec = 1, n_items
1922 tmp_section => section_vals_get_subs_vals(section, "DAMPING", &
1923 i_rep_section=isec)
1924 CALL section_vals_get(tmp_section, n_repetition=tmp_damp)
1925 n_damp = n_damp + tmp_damp
1926
1927 END DO
1928
1929 IF (n_damp > 0) THEN
1930 ALLOCATE (damping_list(1:n_damp))
1931 END IF
1932
1933! *** Reads DIPOLE sections *****
1934 start_damp = 0
1935 DO isec = 1, n_items
1936 CALL section_vals_val_get(section, "ATOM", i_rep_section=isec, c_val=atm_name)
1937 apol_atm(start + isec) = atm_name
1938 CALL uppercase(apol_atm(start + isec))
1939 CALL section_vals_val_get(section, "APOL", i_rep_section=isec, r_val=apol(start + isec))
1940
1941 tmp_section => section_vals_get_subs_vals(section, "DAMPING", &
1942 i_rep_section=isec)
1943 CALL section_vals_get(tmp_section, n_repetition=tmp_damp)
1944 DO isec_damp = 1, tmp_damp
1945 damping_list(start_damp + isec_damp)%atm_name1 = apol_atm(start + isec)
1946 CALL section_vals_val_get(tmp_section, "ATOM", i_rep_section=isec_damp, &
1947 c_val=atm_name)
1948 damping_list(start_damp + isec_damp)%atm_name2 = atm_name
1949 CALL uppercase(damping_list(start_damp + isec_damp)%atm_name2)
1950 CALL section_vals_val_get(tmp_section, "TYPE", i_rep_section=isec_damp, &
1951 c_val=atm_name)
1952 damping_list(start_damp + isec_damp)%dtype = atm_name
1953 CALL uppercase(damping_list(start_damp + isec_damp)%dtype)
1954
1955 CALL section_vals_val_get(tmp_section, "ORDER", i_rep_section=isec_damp, &
1956 i_val=damping_list(start_damp + isec_damp)%order)
1957 CALL section_vals_val_get(tmp_section, "BIJ", i_rep_section=isec_damp, &
1958 r_val=damping_list(start_damp + isec_damp)%bij)
1959 CALL section_vals_val_get(tmp_section, "CIJ", i_rep_section=isec_damp, &
1960 r_val=damping_list(start_damp + isec_damp)%cij)
1961 END DO
1962 start_damp = start_damp + tmp_damp
1963
1964 END DO
1965
1966 END SUBROUTINE read_apol_section
1967
1968! **************************************************************************************************
1969!> \brief Reads the QUADRUPOLE POLARIZABILITY section
1970!> \param cpol_atm ...
1971!> \param cpol ...
1972!> \param section ...
1973!> \param start ...
1974!> \author Marcel Baer
1975! **************************************************************************************************
1976 SUBROUTINE read_cpol_section(cpol_atm, cpol, section, start)
1977 CHARACTER(LEN=default_string_length), &
1978 DIMENSION(:), POINTER :: cpol_atm
1979 REAL(kind=dp), DIMENSION(:), POINTER :: cpol
1980 TYPE(section_vals_type), POINTER :: section
1981 INTEGER, INTENT(IN) :: start
1982
1983 CHARACTER(LEN=default_string_length) :: atm_name
1984 INTEGER :: isec, n_items
1985
1986 CALL section_vals_get(section, n_repetition=n_items)
1987 DO isec = 1, n_items
1988 CALL section_vals_val_get(section, "ATOM", i_rep_section=isec, c_val=atm_name)
1989 cpol_atm(start + isec) = atm_name
1990 CALL uppercase(cpol_atm(start + isec))
1991 CALL section_vals_val_get(section, "CPOL", i_rep_section=isec, r_val=cpol(start + isec))
1992 END DO
1993 END SUBROUTINE read_cpol_section
1994
1995! **************************************************************************************************
1996!> \brief Reads the SHELL section
1997!> \param shell_list ...
1998!> \param section ...
1999!> \param start ...
2000!> \author Marcella Iannuzzi
2001! **************************************************************************************************
2002 SUBROUTINE read_shell_section(shell_list, section, start)
2003
2004 TYPE(shell_p_type), DIMENSION(:), POINTER :: shell_list
2005 TYPE(section_vals_type), POINTER :: section
2006 INTEGER, INTENT(IN) :: start
2007
2008 CHARACTER(LEN=default_string_length) :: atm_name
2009 INTEGER :: i_rep, n_rep
2010 REAL(dp) :: ccharge, cutoff, k, maxdist, mfrac, &
2011 scharge
2012
2013 CALL section_vals_get(section, n_repetition=n_rep)
2014
2015 DO i_rep = 1, n_rep
2016 CALL section_vals_val_get(section, "_SECTION_PARAMETERS_", &
2017 c_val=atm_name, i_rep_section=i_rep)
2018 CALL uppercase(atm_name)
2019 shell_list(start + i_rep)%atm_name = atm_name
2020 CALL section_vals_val_get(section, "CORE_CHARGE", i_rep_section=i_rep, r_val=ccharge)
2021 shell_list(start + i_rep)%shell%charge_core = ccharge
2022 CALL section_vals_val_get(section, "SHELL_CHARGE", i_rep_section=i_rep, r_val=scharge)
2023 shell_list(start + i_rep)%shell%charge_shell = scharge
2024 CALL section_vals_val_get(section, "MASS_FRACTION", i_rep_section=i_rep, r_val=mfrac)
2025 shell_list(start + i_rep)%shell%massfrac = mfrac
2026 CALL section_vals_val_get(section, "K2_SPRING", i_rep_section=i_rep, r_val=k)
2027 IF (k < 0.0_dp) THEN
2028 CALL cp_abort(__location__, &
2029 "An invalid value was specified for the force constant k2 of the core-shell "// &
2030 "spring potential")
2031 END IF
2032 shell_list(start + i_rep)%shell%k2_spring = k
2033 CALL section_vals_val_get(section, "K4_SPRING", i_rep_section=i_rep, r_val=k)
2034 IF (k < 0.0_dp) THEN
2035 CALL cp_abort(__location__, &
2036 "An invalid value was specified for the force constant k4 of the core-shell "// &
2037 "spring potential")
2038 END IF
2039 shell_list(start + i_rep)%shell%k4_spring = k
2040 CALL section_vals_val_get(section, "MAX_DISTANCE", i_rep_section=i_rep, r_val=maxdist)
2041 shell_list(start + i_rep)%shell%max_dist = maxdist
2042 CALL section_vals_val_get(section, "SHELL_CUTOFF", i_rep_section=i_rep, r_val=cutoff)
2043 shell_list(start + i_rep)%shell%shell_cutoff = cutoff
2044 END DO
2045
2046 END SUBROUTINE read_shell_section
2047
2048! **************************************************************************************************
2049!> \brief Reads the BONDS section
2050!> \param bond_kind ...
2051!> \param bond_a ...
2052!> \param bond_b ...
2053!> \param bond_k ...
2054!> \param bond_r0 ...
2055!> \param bond_cs ...
2056!> \param section ...
2057!> \param start ...
2058!> \author teo
2059! **************************************************************************************************
2060 SUBROUTINE read_bonds_section(bond_kind, bond_a, bond_b, bond_k, bond_r0, bond_cs, section, start)
2061 INTEGER, DIMENSION(:), POINTER :: bond_kind
2062 CHARACTER(LEN=default_string_length), &
2063 DIMENSION(:), POINTER :: bond_a, bond_b
2064 REAL(kind=dp), DIMENSION(:, :), POINTER :: bond_k
2065 REAL(kind=dp), DIMENSION(:), POINTER :: bond_r0, bond_cs
2066 TYPE(section_vals_type), POINTER :: section
2067 INTEGER, INTENT(IN) :: start
2068
2069 CHARACTER(LEN=default_string_length), &
2070 DIMENSION(:), POINTER :: atm_names
2071 INTEGER :: isec, k, n_items
2072 REAL(kind=dp), DIMENSION(:), POINTER :: kvals
2073
2074 NULLIFY (kvals, atm_names)
2075 CALL section_vals_get(section, n_repetition=n_items)
2076 DO isec = 1, n_items
2077 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=bond_kind(start + isec))
2078 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2079 bond_a(start + isec) = atm_names(1)
2080 bond_b(start + isec) = atm_names(2)
2081 CALL uppercase(bond_a(start + isec))
2082 CALL uppercase(bond_b(start + isec))
2083 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_vals=kvals)
2084 cpassert(SIZE(kvals) <= 3)
2085 bond_k(:, start + isec) = 0.0_dp
2086 DO k = 1, SIZE(kvals)
2087 bond_k(k, start + isec) = kvals(k)
2088 END DO
2089 CALL section_vals_val_get(section, "R0", i_rep_section=isec, r_val=bond_r0(start + isec))
2090 CALL section_vals_val_get(section, "CS", i_rep_section=isec, r_val=bond_cs(start + isec))
2091 END DO
2092 END SUBROUTINE read_bonds_section
2093
2094! **************************************************************************************************
2095!> \brief Reads the BENDS section
2096!> \param bend_kind ...
2097!> \param bend_a ...
2098!> \param bend_b ...
2099!> \param bend_c ...
2100!> \param bend_k ...
2101!> \param bend_theta0 ...
2102!> \param bend_cb ...
2103!> \param bend_r012 ...
2104!> \param bend_r032 ...
2105!> \param bend_kbs12 ...
2106!> \param bend_kbs32 ...
2107!> \param bend_kss ...
2108!> \param bend_legendre ...
2109!> \param section ...
2110!> \param start ...
2111!> \author teo
2112! **************************************************************************************************
2113 SUBROUTINE read_bends_section(bend_kind, bend_a, bend_b, bend_c, bend_k, bend_theta0, bend_cb, &
2114 bend_r012, bend_r032, bend_kbs12, bend_kbs32, bend_kss, bend_legendre, &
2115 section, start)
2116 INTEGER, DIMENSION(:), POINTER :: bend_kind
2117 CHARACTER(LEN=default_string_length), &
2118 DIMENSION(:), POINTER :: bend_a, bend_b, bend_c
2119 REAL(kind=dp), DIMENSION(:), POINTER :: bend_k, bend_theta0, bend_cb, bend_r012, &
2120 bend_r032, bend_kbs12, bend_kbs32, &
2121 bend_kss
2122 TYPE(legendre_data_type), DIMENSION(:), POINTER :: bend_legendre
2123 TYPE(section_vals_type), POINTER :: section
2124 INTEGER, INTENT(IN) :: start
2125
2126 CHARACTER(LEN=default_string_length), &
2127 DIMENSION(:), POINTER :: atm_names
2128 INTEGER :: isec, k, n_items, n_rep
2129 REAL(kind=dp), DIMENSION(:), POINTER :: kvals, r_values
2130
2131 NULLIFY (kvals, atm_names)
2132 CALL section_vals_get(section, n_repetition=n_items)
2133 bend_legendre%order = 0
2134 DO isec = 1, n_items
2135 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=bend_kind(start + isec))
2136 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2137 bend_a(start + isec) = atm_names(1)
2138 bend_b(start + isec) = atm_names(2)
2139 bend_c(start + isec) = atm_names(3)
2140 CALL uppercase(bend_a(start + isec))
2141 CALL uppercase(bend_b(start + isec))
2142 CALL uppercase(bend_c(start + isec))
2143 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_vals=kvals)
2144 cpassert(SIZE(kvals) == 1)
2145 bend_k(start + isec) = kvals(1)
2146 CALL section_vals_val_get(section, "THETA0", i_rep_section=isec, r_val=bend_theta0(start + isec))
2147 CALL section_vals_val_get(section, "CB", i_rep_section=isec, r_val=bend_cb(start + isec))
2148 CALL section_vals_val_get(section, "R012", i_rep_section=isec, r_val=bend_r012(start + isec))
2149 CALL section_vals_val_get(section, "R032", i_rep_section=isec, r_val=bend_r032(start + isec))
2150 CALL section_vals_val_get(section, "KBS12", i_rep_section=isec, r_val=bend_kbs12(start + isec))
2151 CALL section_vals_val_get(section, "KBS32", i_rep_section=isec, r_val=bend_kbs32(start + isec))
2152 CALL section_vals_val_get(section, "KSS", i_rep_section=isec, r_val=bend_kss(start + isec))
2153 ! get legendre based data
2154 CALL section_vals_val_get(section, "LEGENDRE", i_rep_section=isec, n_rep_val=n_rep)
2155 DO k = 1, n_rep
2156 CALL section_vals_val_get(section, "LEGENDRE", i_rep_val=k, r_vals=r_values, i_rep_section=isec)
2157 bend_legendre(start + isec)%order = SIZE(r_values)
2158 IF (ASSOCIATED(bend_legendre(start + isec)%coeffs)) THEN
2159 DEALLOCATE (bend_legendre(start + isec)%coeffs)
2160 END IF
2161 ALLOCATE (bend_legendre(start + isec)%coeffs(bend_legendre(start + isec)%order))
2162 bend_legendre(start + isec)%coeffs = r_values
2163 END DO
2164 END DO
2165 END SUBROUTINE read_bends_section
2166
2167! **************************************************************************************************
2168!> \brief ...
2169!> \param ub_kind ...
2170!> \param ub_a ...
2171!> \param ub_b ...
2172!> \param ub_c ...
2173!> \param ub_k ...
2174!> \param ub_r0 ...
2175!> \param section ...
2176!> \param start ...
2177! **************************************************************************************************
2178 SUBROUTINE read_ubs_section(ub_kind, ub_a, ub_b, ub_c, ub_k, ub_r0, section, start)
2179 INTEGER, DIMENSION(:), POINTER :: ub_kind
2180 CHARACTER(LEN=default_string_length), &
2181 DIMENSION(:), POINTER :: ub_a, ub_b, ub_c
2182 REAL(kind=dp), DIMENSION(:, :), POINTER :: ub_k
2183 REAL(kind=dp), DIMENSION(:), POINTER :: ub_r0
2184 TYPE(section_vals_type), POINTER :: section
2185 INTEGER, INTENT(IN) :: start
2186
2187 CHARACTER(LEN=default_string_length), &
2188 DIMENSION(:), POINTER :: atm_names
2189 INTEGER :: isec, k, n_items
2190 LOGICAL :: explicit
2191 REAL(kind=dp), DIMENSION(:), POINTER :: kvals
2192 TYPE(section_vals_type), POINTER :: subsection
2193
2194 NULLIFY (atm_names)
2195 CALL section_vals_get(section, n_repetition=n_items)
2196 DO isec = 1, n_items
2197 subsection => section_vals_get_subs_vals(section, "UB", i_rep_section=isec)
2198 CALL section_vals_get(subsection, explicit=explicit)
2199 IF (explicit) THEN
2200 CALL section_vals_val_get(subsection, "KIND", i_val=ub_kind(start + isec))
2201 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2202 ub_a(start + isec) = atm_names(1)
2203 ub_b(start + isec) = atm_names(2)
2204 ub_c(start + isec) = atm_names(3)
2205 CALL uppercase(ub_a(start + isec))
2206 CALL uppercase(ub_b(start + isec))
2207 CALL uppercase(ub_c(start + isec))
2208 CALL section_vals_val_get(subsection, "K", r_vals=kvals)
2209 cpassert(SIZE(kvals) <= 3)
2210 ub_k(:, start + isec) = 0.0_dp
2211 DO k = 1, SIZE(kvals)
2212 ub_k(k, start + isec) = kvals(k)
2213 END DO
2214 CALL section_vals_val_get(subsection, "R0", r_val=ub_r0(start + isec))
2215 END IF
2216 END DO
2217 END SUBROUTINE read_ubs_section
2218
2219! **************************************************************************************************
2220!> \brief Reads the TORSIONS section
2221!> \param torsion_kind ...
2222!> \param torsion_a ...
2223!> \param torsion_b ...
2224!> \param torsion_c ...
2225!> \param torsion_d ...
2226!> \param torsion_k ...
2227!> \param torsion_phi0 ...
2228!> \param torsion_m ...
2229!> \param section ...
2230!> \param start ...
2231!> \author teo
2232! **************************************************************************************************
2233 SUBROUTINE read_torsions_section(torsion_kind, torsion_a, torsion_b, torsion_c, torsion_d, torsion_k, &
2234 torsion_phi0, torsion_m, section, start)
2235 INTEGER, DIMENSION(:), POINTER :: torsion_kind
2236 CHARACTER(LEN=default_string_length), &
2237 DIMENSION(:), POINTER :: torsion_a, torsion_b, torsion_c, &
2238 torsion_d
2239 REAL(kind=dp), DIMENSION(:), POINTER :: torsion_k, torsion_phi0
2240 INTEGER, DIMENSION(:), POINTER :: torsion_m
2241 TYPE(section_vals_type), POINTER :: section
2242 INTEGER, INTENT(IN) :: start
2243
2244 CHARACTER(LEN=default_string_length), &
2245 DIMENSION(:), POINTER :: atm_names
2246 INTEGER :: isec, n_items
2247
2248 NULLIFY (atm_names)
2249 CALL section_vals_get(section, n_repetition=n_items)
2250 DO isec = 1, n_items
2251 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=torsion_kind(start + isec))
2252 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2253 torsion_a(start + isec) = atm_names(1)
2254 torsion_b(start + isec) = atm_names(2)
2255 torsion_c(start + isec) = atm_names(3)
2256 torsion_d(start + isec) = atm_names(4)
2257 CALL uppercase(torsion_a(start + isec))
2258 CALL uppercase(torsion_b(start + isec))
2259 CALL uppercase(torsion_c(start + isec))
2260 CALL uppercase(torsion_d(start + isec))
2261 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=torsion_k(start + isec))
2262 CALL section_vals_val_get(section, "PHI0", i_rep_section=isec, r_val=torsion_phi0(start + isec))
2263 CALL section_vals_val_get(section, "M", i_rep_section=isec, i_val=torsion_m(start + isec))
2264 ! Modify parameterisation for OPLS case
2265 IF (torsion_kind(start + isec) == do_ff_opls) THEN
2266 IF (torsion_phi0(start + isec) /= 0.0_dp) THEN
2267 CALL cp_warn(__location__, "PHI0 parameter was non-zero "// &
2268 "for an OPLS-type TORSION. It will be ignored.")
2269 END IF
2270 IF (modulo(torsion_m(start + isec), 2) == 0) THEN
2271 ! For even M, negate the cosine using a Pi phase factor
2272 torsion_phi0(start + isec) = pi
2273 END IF
2274 ! the K parameter appears as K/2 in the OPLS parameterisation
2275 torsion_k(start + isec) = torsion_k(start + isec)*0.5_dp
2276 END IF
2277 END DO
2278 END SUBROUTINE read_torsions_section
2279
2280! **************************************************************************************************
2281!> \brief Reads the IMPROPER section
2282!> \param impr_kind ...
2283!> \param impr_a ...
2284!> \param impr_b ...
2285!> \param impr_c ...
2286!> \param impr_d ...
2287!> \param impr_k ...
2288!> \param impr_phi0 ...
2289!> \param section ...
2290!> \param start ...
2291!> \author louis vanduyfhuys
2292! **************************************************************************************************
2293 SUBROUTINE read_improper_section(impr_kind, impr_a, impr_b, impr_c, impr_d, impr_k, &
2294 impr_phi0, section, start)
2295 INTEGER, DIMENSION(:), POINTER :: impr_kind
2296 CHARACTER(LEN=default_string_length), &
2297 DIMENSION(:), POINTER :: impr_a, impr_b, impr_c, impr_d
2298 REAL(kind=dp), DIMENSION(:), POINTER :: impr_k, impr_phi0
2299 TYPE(section_vals_type), POINTER :: section
2300 INTEGER, INTENT(IN) :: start
2301
2302 CHARACTER(LEN=default_string_length), &
2303 DIMENSION(:), POINTER :: atm_names
2304 INTEGER :: isec, n_items
2305
2306 NULLIFY (atm_names)
2307 CALL section_vals_get(section, n_repetition=n_items)
2308 DO isec = 1, n_items
2309 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=impr_kind(start + isec))
2310 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2311 impr_a(start + isec) = atm_names(1)
2312 impr_b(start + isec) = atm_names(2)
2313 impr_c(start + isec) = atm_names(3)
2314 impr_d(start + isec) = atm_names(4)
2315 CALL uppercase(impr_a(start + isec))
2316 CALL uppercase(impr_b(start + isec))
2317 CALL uppercase(impr_c(start + isec))
2318 CALL uppercase(impr_d(start + isec))
2319 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=impr_k(start + isec))
2320 CALL section_vals_val_get(section, "PHI0", i_rep_section=isec, r_val=impr_phi0(start + isec))
2321 END DO
2322 END SUBROUTINE read_improper_section
2323
2324! **************************************************************************************************
2325!> \brief Reads the OPBEND section
2326!> \param opbend_kind ...
2327!> \param opbend_a ...
2328!> \param opbend_b ...
2329!> \param opbend_c ...
2330!> \param opbend_d ...
2331!> \param opbend_k ...
2332!> \param opbend_phi0 ...
2333!> \param section ...
2334!> \param start ...
2335!> \author louis vanduyfhuys
2336! **************************************************************************************************
2337 SUBROUTINE read_opbend_section(opbend_kind, opbend_a, opbend_b, opbend_c, opbend_d, opbend_k, &
2338 opbend_phi0, section, start)
2339 INTEGER, DIMENSION(:), POINTER :: opbend_kind
2340 CHARACTER(LEN=default_string_length), &
2341 DIMENSION(:), POINTER :: opbend_a, opbend_b, opbend_c, opbend_d
2342 REAL(kind=dp), DIMENSION(:), POINTER :: opbend_k, opbend_phi0
2343 TYPE(section_vals_type), POINTER :: section
2344 INTEGER, INTENT(IN) :: start
2345
2346 CHARACTER(LEN=default_string_length), &
2347 DIMENSION(:), POINTER :: atm_names
2348 INTEGER :: isec, n_items
2349
2350 NULLIFY (atm_names)
2351 CALL section_vals_get(section, n_repetition=n_items)
2352 DO isec = 1, n_items
2353 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=opbend_kind(start + isec))
2354 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2355 opbend_a(start + isec) = atm_names(1)
2356 opbend_b(start + isec) = atm_names(2)
2357 opbend_c(start + isec) = atm_names(3)
2358 opbend_d(start + isec) = atm_names(4)
2359 CALL uppercase(opbend_a(start + isec))
2360 CALL uppercase(opbend_b(start + isec))
2361 CALL uppercase(opbend_c(start + isec))
2362 CALL uppercase(opbend_d(start + isec))
2363 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=opbend_k(start + isec))
2364 CALL section_vals_val_get(section, "PHI0", i_rep_section=isec, r_val=opbend_phi0(start + isec))
2365 END DO
2366 END SUBROUTINE read_opbend_section
2367
2368! **************************************************************************************************
2369!> \brief Reads the force_field input section
2370!> \param ff_type ...
2371!> \param para_env ...
2372!> \param mm_section ...
2373!> \par History
2374!> JGH (30.11.2001) : moved determination of setup variables to
2375!> molecule_input
2376!> \author CJM
2377! **************************************************************************************************
2378 SUBROUTINE read_force_field_section(ff_type, para_env, mm_section)
2379 TYPE(force_field_type), INTENT(INOUT) :: ff_type
2380 TYPE(mp_para_env_type), POINTER :: para_env
2381 TYPE(section_vals_type), POINTER :: mm_section
2382
2383 TYPE(section_vals_type), POINTER :: ff_section
2384
2385 NULLIFY (ff_section)
2386 ff_section => section_vals_get_subs_vals(mm_section, "FORCEFIELD")
2387 CALL read_force_field_section1(ff_section, mm_section, ff_type, para_env)
2388 END SUBROUTINE read_force_field_section
2389
2390! **************************************************************************************************
2391!> \brief reads EAM potential from library
2392!> \param eam ...
2393!> \param para_env ...
2394!> \param mm_section ...
2395! **************************************************************************************************
2396 SUBROUTINE read_eam_data(eam, para_env, mm_section)
2397 TYPE(eam_pot_type), POINTER :: eam
2398 TYPE(mp_para_env_type), POINTER :: para_env
2399 TYPE(section_vals_type), POINTER :: mm_section
2400
2401 CHARACTER(len=*), PARAMETER :: routinen = 'read_eam_data'
2402
2403 INTEGER :: handle, i, iw
2404 TYPE(cp_logger_type), POINTER :: logger
2405 TYPE(cp_parser_type) :: parser
2406
2407 CALL timeset(routinen, handle)
2408 NULLIFY (logger)
2409 logger => cp_get_default_logger()
2410 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%FF_INFO", &
2411 extension=".mmLog")
2412 IF (iw > 0) WRITE (iw, *) "Reading EAM data from: ", trim(eam%eam_file_name)
2413 CALL parser_create(parser, trim(eam%eam_file_name), para_env=para_env)
2414
2415 CALL parser_get_next_line(parser, 1)
2416 IF (iw > 0) WRITE (iw, *) "Title: ", parser%input_line
2417
2418 CALL parser_get_next_line(parser, 2)
2419 READ (parser%input_line, *) eam%drar, eam%drhoar, eam%acutal, eam%npoints
2420 eam%drar = cp_unit_to_cp2k(eam%drar, "angstrom")
2421 eam%acutal = cp_unit_to_cp2k(eam%acutal, "angstrom")
2422 ! Relocating arrays with the right size
2423 CALL reallocate(eam%rho, 1, eam%npoints)
2424 CALL reallocate(eam%rhop, 1, eam%npoints)
2425 CALL reallocate(eam%rval, 1, eam%npoints)
2426 CALL reallocate(eam%rhoval, 1, eam%npoints)
2427 CALL reallocate(eam%phi, 1, eam%npoints)
2428 CALL reallocate(eam%phip, 1, eam%npoints)
2429 CALL reallocate(eam%frho, 1, eam%npoints)
2430 CALL reallocate(eam%frhop, 1, eam%npoints)
2431 ! Reading density and derivative of density (with respect to r)
2432 DO i = 1, eam%npoints
2433 CALL parser_get_next_line(parser, 1)
2434 READ (parser%input_line, *) eam%rho(i), eam%rhop(i)
2435 eam%rhop(i) = cp_unit_to_cp2k(eam%rhop(i), "angstrom^-1")
2436 eam%rval(i) = real(i - 1, kind=dp)*eam%drar
2437 eam%rhoval(i) = real(i - 1, kind=dp)*eam%drhoar
2438 END DO
2439 ! Reading pair potential PHI and its derivative (with respect to r)
2440 DO i = 1, eam%npoints
2441 CALL parser_get_next_line(parser, 1)
2442 READ (parser%input_line, *) eam%phi(i), eam%phip(i)
2443 eam%phi(i) = cp_unit_to_cp2k(eam%phi(i), "eV")
2444 eam%phip(i) = cp_unit_to_cp2k(eam%phip(i), "eV*angstrom^-1")
2445 END DO
2446 ! Reading embedded function and its derivative (with respect to density)
2447 DO i = 1, eam%npoints
2448 CALL parser_get_next_line(parser, 1)
2449 READ (parser%input_line, *) eam%frho(i), eam%frhop(i)
2450 eam%frho(i) = cp_unit_to_cp2k(eam%frho(i), "eV")
2451 eam%frhop(i) = cp_unit_to_cp2k(eam%frhop(i), "eV")
2452 END DO
2453
2454 IF (iw > 0) WRITE (iw, *) "Finished EAM data"
2455 CALL parser_release(parser)
2456 CALL cp_print_key_finished_output(iw, logger, mm_section, "PRINT%FF_INFO")
2457 CALL timestop(handle)
2458
2459 END SUBROUTINE read_eam_data
2460
2461! **************************************************************************************************
2462!> \brief reads NequIP potential from .pth file
2463!> \param nequip ...
2464!> \author Gabriele Tocci
2465! **************************************************************************************************
2466 SUBROUTINE read_nequip_data(nequip)
2467 TYPE(nequip_pot_type) :: nequip
2468
2469 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_nequip_data'
2470 CHARACTER(LEN=1), PARAMETER :: delimiter = ' '
2471
2472 CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:) :: tokenized_string
2473 CHARACTER(LEN=default_path_length) :: allow_tf32_str, cutoff_str, &
2474 default_dtype, model_dtype, types_str
2475 INTEGER :: handle
2476 LOGICAL :: allow_tf32, found
2477
2478 CALL timeset(routinen, handle)
2479
2480 INQUIRE (file=nequip%nequip_file_name, exist=found)
2481 IF (.NOT. found) THEN
2482 CALL cp_abort(__location__, &
2483 "Nequip model file <"//trim(nequip%nequip_file_name)// &
2484 "> not found.")
2485 END IF
2486
2487 nequip%nequip_version = torch_model_read_metadata(nequip%nequip_file_name, "nequip_version")
2488 cutoff_str = torch_model_read_metadata(nequip%nequip_file_name, "r_max")
2489 types_str = torch_model_read_metadata(nequip%nequip_file_name, "type_names")
2490 CALL tokenize_string(trim(types_str), delimiter, tokenized_string)
2491
2492 IF (ALLOCATED(nequip%type_names_torch)) THEN
2493 DEALLOCATE (nequip%type_names_torch)
2494 END IF
2495 ALLOCATE (nequip%type_names_torch(SIZE(tokenized_string)))
2496
2497 nequip%type_names_torch(:) = tokenized_string(:)
2498
2499 READ (cutoff_str, *) nequip%rcutsq
2500 nequip%rcutsq = cp_unit_to_cp2k(nequip%rcutsq, nequip%unit_coords)
2501 nequip%rcutsq = nequip%rcutsq*nequip%rcutsq
2502 nequip%unit_coords_val = cp_unit_to_cp2k(nequip%unit_coords_val, nequip%unit_coords)
2503 nequip%unit_forces_val = cp_unit_to_cp2k(nequip%unit_forces_val, nequip%unit_forces)
2504 nequip%unit_energy_val = cp_unit_to_cp2k(nequip%unit_energy_val, nequip%unit_energy)
2505 nequip%unit_cell_val = cp_unit_to_cp2k(nequip%unit_cell_val, nequip%unit_cell)
2506
2507 default_dtype = torch_model_read_metadata(nequip%nequip_file_name, "default_dtype")
2508 model_dtype = torch_model_read_metadata(nequip%nequip_file_name, "model_dtype")
2509 IF (trim(default_dtype) == "float32" .AND. trim(model_dtype) == "float32") THEN
2510 nequip%do_nequip_sp = .true.
2511 ELSE IF (trim(default_dtype) == "float64" .AND. trim(model_dtype) == "float64") THEN
2512 nequip%do_nequip_sp = .false.
2513 ELSE
2514 CALL cp_abort(__location__, &
2515 "Both default_dtype and model_dtype should be either float32 or float64. Currently, default_dtype is <"// &
2516 trim(default_dtype)//"> and model_dtype is <"//trim(model_dtype)//">.")
2517 END IF
2518
2519 allow_tf32_str = torch_model_read_metadata(nequip%nequip_file_name, "allow_tf32")
2520 allow_tf32 = (trim(allow_tf32_str) == "1")
2521 IF (trim(allow_tf32_str) /= "1" .AND. trim(allow_tf32_str) /= "0") THEN
2522 CALL cp_abort(__location__, &
2523 "The value for allow_tf32 <"//trim(allow_tf32_str)// &
2524 "> is not supported. Check the .yaml and .pth files.")
2525 END IF
2526 CALL torch_allow_tf32(allow_tf32)
2527
2528 CALL timestop(handle)
2529 END SUBROUTINE read_nequip_data
2530
2531! **************************************************************************************************
2532!> \brief reads ALLEGRO potential from .pth file
2533!> \param allegro ...
2534!> \author Gabriele Tocci
2535! **************************************************************************************************
2536 SUBROUTINE read_allegro_data(allegro)
2537 TYPE(allegro_pot_type) :: allegro
2538
2539 CHARACTER(len=*), PARAMETER :: routinen = 'read_allegro_data'
2540 CHARACTER(LEN=1), PARAMETER :: delimiter = ' '
2541
2542 CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:) :: tokenized_string
2543 CHARACTER(LEN=default_path_length) :: allow_tf32_str, cutoff_str, &
2544 default_dtype, model_dtype, types_str
2545 INTEGER :: handle
2546 LOGICAL :: allow_tf32, found
2547
2548 CALL timeset(routinen, handle)
2549
2550 INQUIRE (file=allegro%allegro_file_name, exist=found)
2551 IF (.NOT. found) THEN
2552 CALL cp_abort(__location__, &
2553 "Allegro model file <"//trim(allegro%allegro_file_name)// &
2554 "> not found.")
2555 END IF
2556
2557 allegro%nequip_version = torch_model_read_metadata(allegro%allegro_file_name, "nequip_version")
2558 IF (allegro%nequip_version == "") THEN
2559 CALL cp_abort(__location__, &
2560 "Allegro model file <"//trim(allegro%allegro_file_name)// &
2561 "> has not been deployed; did you forget to run `nequip-deploy`?")
2562 END IF
2563 cutoff_str = torch_model_read_metadata(allegro%allegro_file_name, "r_max")
2564 types_str = torch_model_read_metadata(allegro%allegro_file_name, "type_names")
2565 CALL tokenize_string(trim(types_str), delimiter, tokenized_string)
2566
2567 IF (ALLOCATED(allegro%type_names_torch)) THEN
2568 DEALLOCATE (allegro%type_names_torch)
2569 END IF
2570 ALLOCATE (allegro%type_names_torch(SIZE(tokenized_string)))
2571 allegro%type_names_torch(:) = tokenized_string(:)
2572
2573 READ (cutoff_str, *) allegro%rcutsq
2574 allegro%rcutsq = cp_unit_to_cp2k(allegro%rcutsq, allegro%unit_coords)
2575 allegro%rcutsq = allegro%rcutsq*allegro%rcutsq
2576 allegro%unit_coords_val = cp_unit_to_cp2k(allegro%unit_coords_val, allegro%unit_coords)
2577 allegro%unit_forces_val = cp_unit_to_cp2k(allegro%unit_forces_val, allegro%unit_forces)
2578 allegro%unit_energy_val = cp_unit_to_cp2k(allegro%unit_energy_val, allegro%unit_energy)
2579 allegro%unit_cell_val = cp_unit_to_cp2k(allegro%unit_cell_val, allegro%unit_cell)
2580
2581 default_dtype = torch_model_read_metadata(allegro%allegro_file_name, "default_dtype")
2582 model_dtype = torch_model_read_metadata(allegro%allegro_file_name, "model_dtype")
2583 IF (trim(default_dtype) == "float32" .AND. trim(model_dtype) == "float32") THEN
2584 allegro%do_allegro_sp = .true.
2585 ELSE IF (trim(default_dtype) == "float64" .AND. trim(model_dtype) == "float64") THEN
2586 allegro%do_allegro_sp = .false.
2587 ELSE
2588 CALL cp_abort(__location__, &
2589 "Both default_dtype and model_dtype should be either float32 or float64. Currently, default_dtype is <"// &
2590 trim(default_dtype)//"> and model_dtype is <"//trim(model_dtype)//">.")
2591 END IF
2592
2593 allow_tf32_str = torch_model_read_metadata(allegro%allegro_file_name, "allow_tf32")
2594 allow_tf32 = (trim(allow_tf32_str) == "1")
2595 IF (trim(allow_tf32_str) /= "1" .AND. trim(allow_tf32_str) /= "0") THEN
2596 CALL cp_abort(__location__, &
2597 "The value for allow_tf32 <"//trim(allow_tf32_str)// &
2598 "> is not supported. Check the .yaml and .pth files.")
2599 END IF
2600 CALL torch_allow_tf32(allow_tf32)
2601
2602 CALL timestop(handle)
2603 END SUBROUTINE read_allegro_data
2604
2605! **************************************************************************************************
2606!> \brief returns tokenized string of kinds from .pth file
2607!> \param element ...
2608!> \param delimiter ...
2609!> \param tokenized_array ...
2610!> \author Maria Bilichenko
2611! **************************************************************************************************
2612 SUBROUTINE tokenize_string(element, delimiter, tokenized_array)
2613 CHARACTER(LEN=*), INTENT(IN) :: element
2614 CHARACTER(LEN=1), INTENT(IN) :: delimiter
2615 CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:), &
2616 INTENT(OUT) :: tokenized_array
2617
2618 CHARACTER(LEN=100) :: temp_kinds
2619 INTEGER :: end_pos, i, num_elements, start
2620 LOGICAL, ALLOCATABLE, DIMENSION(:) :: delim_positions
2621
2622 ! Find positions of delimiter within element
2623 ALLOCATE (delim_positions(len(element)))
2624 delim_positions = .false.
2625
2626 DO i = 1, len(element)
2627 IF (element(i:i) == delimiter) delim_positions(i) = .true.
2628 END DO
2629
2630 num_elements = count(delim_positions) + 1
2631
2632 ALLOCATE (tokenized_array(num_elements))
2633
2634 start = 1
2635 DO i = 1, num_elements
2636 IF (len(element) < 3 .AND. count(delim_positions) == 0) THEN ! if there is 1 kind only and it has one or two
2637 !characters (C or Cl) the end_pos will be the index of the last character (1 or 2)
2638 end_pos = len(element)
2639 ELSE ! else, the end_pos is determined by the index of the space - 1
2640 end_pos = find_end_pos(start, delim_positions)
2641 END IF
2642 temp_kinds = element(start:end_pos)
2643 IF (trim(temp_kinds) /= '') THEN
2644 tokenized_array(i) = temp_kinds
2645 END IF
2646 start = end_pos + 2
2647 END DO
2648 DEALLOCATE (delim_positions)
2649 END SUBROUTINE tokenize_string
2650
2651! **************************************************************************************************
2652!> \brief finds the position of the atom by the spacing
2653!> \param start ...
2654!> \param delim_positions ...
2655!> \return ...
2656!> \author Maria Bilichenko
2657! **************************************************************************************************
2658 INTEGER FUNCTION find_end_pos(start, delim_positions)
2659 INTEGER, INTENT(IN) :: start
2660 LOGICAL, DIMENSION(:), INTENT(IN) :: delim_positions
2661
2662 INTEGER :: end_pos, i
2663
2664 end_pos = start
2665 DO i = start, SIZE(delim_positions)
2666 IF (delim_positions(i)) THEN
2667 end_pos = i - 1
2668 EXIT
2669 END IF
2670 END DO
2671
2672 find_end_pos = end_pos
2673 END FUNCTION find_end_pos
2674
2675! **************************************************************************************************
2676!> \brief checks if all the ATOMS from *.inp file are available in *.pth file
2677!> \param cp2k_inp_atom_types ...
2678!> \param torch_atom_types ...
2679!> \author Maria Bilichenko
2680! **************************************************************************************************
2681 SUBROUTINE check_cp2k_atom_names_in_torch(cp2k_inp_atom_types, torch_atom_types)
2682 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: cp2k_inp_atom_types, torch_atom_types
2683
2684 INTEGER :: i, j
2685 LOGICAL :: found
2686
2687 DO i = 1, SIZE(cp2k_inp_atom_types)
2688 found = .false.
2689 DO j = 1, SIZE(torch_atom_types)
2690 IF (trim(cp2k_inp_atom_types(i)) == trim(torch_atom_types(j))) THEN
2691 found = .true.
2692 EXIT
2693 END IF
2694 END DO
2695 IF (.NOT. found) THEN
2696 CALL cp_abort(__location__, &
2697 "Atom "//trim(cp2k_inp_atom_types(i))// &
2698 " is defined in the CP2K input file but is missing in the torch model file")
2699 END IF
2700 END DO
2701 END SUBROUTINE check_cp2k_atom_names_in_torch
2702
2703! **************************************************************************************************
2704!> \brief reads TABPOT potential from file
2705!> \param tab ...
2706!> \param para_env ...
2707!> \param mm_section ...
2708!> \author Da Teng, Alex Mironenko
2709! **************************************************************************************************
2710 SUBROUTINE read_tabpot_data(tab, para_env, mm_section)
2711 TYPE(tab_pot_type), POINTER :: tab
2712 TYPE(mp_para_env_type), POINTER :: para_env
2713 TYPE(section_vals_type), POINTER :: mm_section
2714
2715 CHARACTER(len=*), PARAMETER :: routinen = 'read_tabpot_data'
2716
2717 CHARACTER :: d1, d2
2718 INTEGER :: d, handle, i, iw
2719 TYPE(cp_logger_type), POINTER :: logger
2720 TYPE(cp_parser_type) :: parser
2721
2722 CALL timeset(routinen, handle)
2723 NULLIFY (logger)
2724 logger => cp_get_default_logger()
2725 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%FF_INFO", &
2726 extension=".mmLog")
2727 IF (iw > 0) WRITE (iw, *) "Reading TABPOT data from: ", trim(tab%tabpot_file_name)
2728 CALL parser_create(parser, trim(tab%tabpot_file_name), para_env=para_env)
2729 CALL parser_get_next_line(parser, 1)
2730 IF (iw > 0) WRITE (iw, *) "Title: ", parser%input_line
2731 CALL parser_get_next_line(parser, 1)
2732
2733 ! example format: N 1000 R 1.00 20.0
2734 ! Assume the data is evenly spaced
2735 READ (parser%input_line, *) d1, tab%npoints, d2, tab%dr, tab%rcut
2736
2737 ! Relocating arrays with the right size
2738 CALL reallocate(tab%r, 1, tab%npoints)
2739 CALL reallocate(tab%e, 1, tab%npoints)
2740 CALL reallocate(tab%f, 1, tab%npoints)
2741
2742 ! Reading r, e, f
2743 DO i = 1, tab%npoints
2744 CALL parser_get_next_line(parser, 1)
2745 READ (parser%input_line, *) d, tab%r(i), tab%e(i), tab%f(i)
2746 tab%r(i) = cp_unit_to_cp2k(tab%r(i), "angstrom")
2747 tab%e(i) = cp_unit_to_cp2k(tab%e(i), "kcalmol")
2748 tab%f(i) = cp_unit_to_cp2k(tab%f(i), "kcalmol*angstrom^-1")
2749 END DO
2750
2751 tab%dr = tab%r(2) - tab%r(1)
2752 tab%rcut = cp_unit_to_cp2k(tab%rcut, "angstrom")
2753
2754 IF (iw > 0) WRITE (iw, *) "Finished TABPOT data"
2755 CALL parser_release(parser)
2756 CALL cp_print_key_finished_output(iw, logger, mm_section, "PRINT%FF_INFO")
2757 CALL timestop(handle)
2758 END SUBROUTINE read_tabpot_data
2759END MODULE force_fields_input
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
mathlib::invert_matrix
Definition mathlib.F:74
memory_utilities::reallocate
Definition memory_utilities.F:27
ace_wrapper
Interface to ACE C wrapper.
Definition ace_wrapper.F:12
ace_wrapper::ace_model_initialize
subroutine, public ace_model_initialize(ntypec, symbolc, fname, rcutc, model)
...
Definition ace_wrapper.F:158
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::tosi1964b
integer, save, public tosi1964b
Definition bibliography.F:36
bibliography::tersoff1988
integer, save, public tersoff1988
Definition bibliography.F:36
bibliography::tosi1964a
integer, save, public tosi1964a
Definition bibliography.F:36
bibliography::siepmann1995
integer, save, public siepmann1995
Definition bibliography.F:36
bibliography::yamada2000
integer, save, public yamada2000
Definition bibliography.F:36
bibliography::clabaut2021
integer, save, public clabaut2021
Definition bibliography.F:36
bibliography::clabaut2020
integer, save, public clabaut2020
Definition bibliography.F:36
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::discover_file
character(len=default_path_length) function, public discover_file(file_name)
Checks various locations for a file name.
Definition cp_files.F:521
cp_linked_list_input
Definition cp_linked_list_input.F:9
cp_linked_list_input::cp_sll_val_next
logical function, public cp_sll_val_next(iterator, el_att)
returns true if the actual element is valid (i.e. iterator ont at end) moves the iterator to the next...
Definition cp_linked_list_input.F:1475
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
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::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_get_next_line
subroutine, public parser_get_next_line(parser, nline, at_end)
Read the next input line and broadcast the input information. Skip (nline-1) lines and skip also all ...
Definition cp_parser_methods.F:421
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
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:1149
damping_dipole_types
Definition damping_dipole_types.F:11
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_undef
integer, parameter, public do_ff_undef
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_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_amber
integer, parameter, public do_ff_amber
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
force_field_types
Define all structures types related to force_fields.
Definition force_field_types.F:16
force_fields_input
Definition force_fields_input.F:20
force_fields_input::read_gd_section
subroutine, public read_gd_section(nonbonded, section, start)
Reads the GOODWIN section.
Definition force_fields_input.F:980
force_fields_input::read_force_field_section
subroutine, public read_force_field_section(ff_type, para_env, mm_section)
Reads the force_field input section.
Definition force_fields_input.F:2379
force_fields_input::read_gp_section
subroutine, public read_gp_section(nonbonded, section, start)
Reads the GENPOT - generic potential section.
Definition force_fields_input.F:1394
force_fields_input::read_wl_section
subroutine, public read_wl_section(nonbonded, section, start)
Reads the WILLIAMS section.
Definition force_fields_input.F:936
force_fields_input::read_chrg_section
subroutine, public read_chrg_section(charge_atm, charge, section, start)
Reads the CHARGE section.
Definition force_fields_input.F:1876
force_fields_input::read_lj_section
subroutine, public read_lj_section(nonbonded, section, start)
Reads the LJ section.
Definition force_fields_input.F:893
force_fields_util
Definition force_fields_util.F:19
force_fields_util::get_generic_info
subroutine, public get_generic_info(gen_section, func_name, xfunction, parameters, values, var_values, size_variables, i_rep_sec, input_variables)
Reads from the input structure all information for generic functions.
Definition force_fields_util.F:1199
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_vals_list_get
subroutine, public section_vals_list_get(section_vals, keyword_name, i_rep_section, list)
returns the requested list
Definition input_section_types.F:1156
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::val_get
subroutine, public val_get(val, has_l, has_i, has_r, has_lc, has_c, l_val, l_vals, i_val, i_vals, r_val, r_vals, c_val, c_vals, len_c, type_of_var, enum)
returns the stored values
Definition input_val_types.F:334
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
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
pair_potential_types
Definition pair_potential_types.F:14
pair_potential_types::lj_charmm_type
integer, parameter, public lj_charmm_type
Definition pair_potential_types.F:36
pair_potential_types::allegro_type
integer, parameter, public allegro_type
Definition pair_potential_types.F:36
pair_potential_types::bm_type
integer, parameter, public bm_type
Definition pair_potential_types.F:36
pair_potential_types::gal_type
integer, parameter, public gal_type
Definition pair_potential_types.F:36
pair_potential_types::nequip_type
integer, parameter, public nequip_type
Definition pair_potential_types.F:36
pair_potential_types::wl_type
integer, parameter, public wl_type
Definition pair_potential_types.F:36
pair_potential_types::ft_type
integer, parameter, public ft_type
Definition pair_potential_types.F:36
pair_potential_types::tab_type
integer, parameter, public tab_type
Definition pair_potential_types.F:36
pair_potential_types::pair_potential_reallocate
subroutine, public pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace)
Cleans the potential parameter type.
Definition pair_potential_types.F:1113
pair_potential_types::ftd_type
integer, parameter, public ftd_type
Definition pair_potential_types.F:36
pair_potential_types::ip_type
integer, parameter, public ip_type
Definition pair_potential_types.F:36
pair_potential_types::deepmd_type
integer, parameter, public deepmd_type
Definition pair_potential_types.F:36
pair_potential_types::gp_type
integer, parameter, public gp_type
Definition pair_potential_types.F:36
pair_potential_types::siepmann_type
integer, parameter, public siepmann_type
Definition pair_potential_types.F:36
pair_potential_types::ace_type
integer, parameter, public ace_type
Definition pair_potential_types.F:36
pair_potential_types::do_potential_single_allocation
integer, dimension(2), parameter, public do_potential_single_allocation
Definition pair_potential_types.F:90
pair_potential_types::gw_type
integer, parameter, public gw_type
Definition pair_potential_types.F:36
pair_potential_types::no_potential_single_allocation
integer, dimension(2), parameter, public no_potential_single_allocation
Definition pair_potential_types.F:91
pair_potential_types::b4_type
integer, parameter, public b4_type
Definition pair_potential_types.F:36
pair_potential_types::gal21_type
integer, parameter, public gal21_type
Definition pair_potential_types.F:36
pair_potential_types::potential_single_allocation
integer, dimension(2), public potential_single_allocation
Definition pair_potential_types.F:92
pair_potential_types::ea_type
integer, parameter, public ea_type
Definition pair_potential_types.F:36
pair_potential_types::tersoff_type
integer, parameter, public tersoff_type
Definition pair_potential_types.F:36
shell_potential_types
Definition shell_potential_types.F:11
shell_potential_types::shell_p_create
subroutine, public shell_p_create(shell_list, ndim)
...
Definition shell_potential_types.F:95
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
torch_api
Definition torch_api.F:7
torch_api::torch_allow_tf32
subroutine, public torch_allow_tf32(allow_tf32)
Set whether to allow the use of TF32. Needed due to changes in defaults from pytorch 1....
Definition torch_api.F:1599
torch_api::torch_model_read_metadata
character(:) function, allocatable, public torch_model_read_metadata(filename, key)
Reads metadata entry from given "*.pth" file. (In Torch lingo they are called extra files)
Definition torch_api.F:1518
ace_wrapper::ace_model_type
Definition ace_wrapper.F:26
cp_linked_list_input::cp_sll_val_type
represent a single linked list that stores pointers to the elements
Definition cp_linked_list_input.F:341
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
damping_dipole_types::damping_info_type
Definition damping_dipole_types.F:32
force_field_kind_types::legendre_data_type
Definition force_field_kind_types.F:45
force_field_types::force_field_type
Definition force_field_types.F:185
force_field_types::input_info_type
Definition force_field_types.F:38
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
input_val_types::val_type
a type to have a wrapper that stores any basic fortran type
Definition input_val_types.F:63
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:729
pair_potential_types::allegro_pot_type
Definition pair_potential_types.F:205
pair_potential_types::eam_pot_type
Definition pair_potential_types.F:171
pair_potential_types::ft_pot_type
Definition pair_potential_types.F:140
pair_potential_types::ipbv_pot_type
Definition pair_potential_types.F:125
pair_potential_types::nequip_pot_type
Definition pair_potential_types.F:193
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:412
pair_potential_types::tab_pot_type
Definition pair_potential_types.F:351
shell_potential_types::shell_p_type
Definition shell_potential_types.F:40