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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 2000-2025 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, quip_type, siepmann_type, &
75 tab_pot_type, 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, nquip, nshell, nsiepmann, &
114 ntab, 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, "quip")
285 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nquip)
286 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann
287 IF (explicit) THEN
288 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nquip, quip=.true.)
289 CALL read_quip_section(inp_info%nonbonded, tmp_section2, ntot)
290 END IF
291
292 tmp_section2 => section_vals_get_subs_vals(tmp_section, "nequip")
293 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nnequip)
294 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
295 nquip
296 IF (explicit) THEN
297 ! avoid repeating the nequip section for each pair
298 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
299 nnequip = nnequip - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
300 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nnequip, nequip=.true.)
301 CALL read_nequip_section(inp_info%nonbonded, tmp_section2, ntot)
302 END IF
303
304 tmp_section2 => section_vals_get_subs_vals(tmp_section, "allegro")
305 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nallegro)
306 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
307 nquip + nnequip
308 IF (explicit) THEN
309 ! avoid repeating the allegro section for each pair
310 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
311 nallegro = nallegro - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
312 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nallegro, allegro=.true.)
313 CALL read_allegro_section(inp_info%nonbonded, tmp_section2, ntot)
314 END IF
315
316 tmp_section2 => section_vals_get_subs_vals(tmp_section, "TABPOT")
317 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ntab)
318 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
319 nquip + nnequip + nallegro
320 IF (explicit) THEN
321 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ntab, tab=.true.)
322 CALL read_tabpot_section(inp_info%nonbonded, tmp_section2, ntot, para_env, mm_section)
323 END IF
324
325 tmp_section2 => section_vals_get_subs_vals(tmp_section, "DEEPMD")
326 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ndeepmd)
327 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
328 nquip + nnequip + nallegro + ntab
329 IF (explicit) THEN
330 ! avoid repeating the deepmd section for each pair
331 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
332 ndeepmd = ndeepmd - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
333 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ndeepmd, deepmd=.true.)
334 CALL read_deepmd_section(inp_info%nonbonded, tmp_section2, ntot)
335 END IF
336
337 tmp_section2 => section_vals_get_subs_vals(tmp_section, "ACE")
338 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nace)
339 ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
340 nquip + nnequip + nallegro + ntab + ndeepmd
341 IF (explicit) THEN
342 ! avoid repeating the ace section for each pair
343 CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
344 nace = nace - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
345 CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nace, ace=.true.)
346 CALL read_ace_section(inp_info%nonbonded, tmp_section2, ntot)
347 END IF
348
349 END IF
350
351 tmp_section => section_vals_get_subs_vals(ff_section, "NONBONDED14")
352 CALL section_vals_get(tmp_section, explicit=explicit)
353 IF (explicit .AND. ff_type%do_nonbonded) THEN
354 tmp_section2 => section_vals_get_subs_vals(tmp_section, "LENNARD-JONES")
355 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nlj)
356 ntot = 0
357 IF (explicit) THEN
358 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + nlj, lj_charmm=.true.)
359 CALL read_lj_section(inp_info%nonbonded14, tmp_section2, ntot)
360 END IF
361 tmp_section2 => section_vals_get_subs_vals(tmp_section, "WILLIAMS")
362 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nwl)
363 ntot = nlj
364 IF (explicit) THEN
365 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + nwl, williams=.true.)
366 CALL read_wl_section(inp_info%nonbonded14, tmp_section2, ntot)
367 END IF
368 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GOODWIN")
369 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngd)
370 ntot = nlj + nwl
371 IF (explicit) THEN
372 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + ngd, goodwin=.true.)
373 CALL read_gd_section(inp_info%nonbonded14, tmp_section2, ntot)
374 END IF
375 tmp_section2 => section_vals_get_subs_vals(tmp_section, "GENPOT")
376 CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ngp)
377 ntot = nlj + nwl + ngd
378 IF (explicit) THEN
379 CALL pair_potential_reallocate(inp_info%nonbonded14, 1, ntot + ngp, gp=.true.)
380 CALL read_gp_section(inp_info%nonbonded14, tmp_section2, ntot)
381 END IF
382 END IF
383
384 tmp_section => section_vals_get_subs_vals(ff_section, "CHARGE")
385 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nchg)
386 IF (explicit) THEN
387 ntot = 0
388 CALL reallocate(inp_info%charge_atm, 1, nchg)
389 CALL reallocate(inp_info%charge, 1, nchg)
390 CALL read_chrg_section(inp_info%charge_atm, inp_info%charge, tmp_section, ntot)
391 END IF
392 tmp_section => section_vals_get_subs_vals(ff_section, "DIPOLE")
393 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nchg)
394 IF (explicit) THEN
395 ntot = 0
396 CALL reallocate(inp_info%apol_atm, 1, nchg)
397 CALL reallocate(inp_info%apol, 1, nchg)
398 CALL read_apol_section(inp_info%apol_atm, inp_info%apol, inp_info%damping_list, &
399 tmp_section, ntot)
400 END IF
401 tmp_section => section_vals_get_subs_vals(ff_section, "QUADRUPOLE")
402 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nchg)
403 IF (explicit) THEN
404 ntot = 0
405 CALL reallocate(inp_info%cpol_atm, 1, nchg)
406 CALL reallocate(inp_info%cpol, 1, nchg)
407 CALL read_cpol_section(inp_info%cpol_atm, inp_info%cpol, tmp_section, ntot)
408 END IF
409 tmp_section => section_vals_get_subs_vals(ff_section, "SHELL")
410 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nshell)
411 IF (explicit) THEN
412 ntot = 0
413 CALL shell_p_create(inp_info%shell_list, nshell)
414 CALL read_shell_section(inp_info%shell_list, tmp_section, ntot)
415 END IF
416
417 tmp_section => section_vals_get_subs_vals(ff_section, "BOND")
418 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nbonds)
419 IF (explicit) THEN
420 ntot = 0
421 CALL reallocate(inp_info%bond_kind, 1, nbonds)
422 CALL reallocate(inp_info%bond_a, 1, nbonds)
423 CALL reallocate(inp_info%bond_b, 1, nbonds)
424 CALL reallocate(inp_info%bond_k, 1, 3, 1, nbonds)
425 CALL reallocate(inp_info%bond_r0, 1, nbonds)
426 CALL reallocate(inp_info%bond_cs, 1, nbonds)
427 CALL read_bonds_section(inp_info%bond_kind, inp_info%bond_a, inp_info%bond_b, inp_info%bond_k, &
428 inp_info%bond_r0, inp_info%bond_cs, tmp_section, ntot)
429 END IF
430 tmp_section => section_vals_get_subs_vals(ff_section, "BEND")
431 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nbends)
432 IF (explicit) THEN
433 ntot = 0
434 CALL reallocate(inp_info%bend_kind, 1, nbends)
435 CALL reallocate(inp_info%bend_a, 1, nbends)
436 CALL reallocate(inp_info%bend_b, 1, nbends)
437 CALL reallocate(inp_info%bend_c, 1, nbends)
438 CALL reallocate(inp_info%bend_k, 1, nbends)
439 CALL reallocate(inp_info%bend_theta0, 1, nbends)
440 CALL reallocate(inp_info%bend_cb, 1, nbends)
441 CALL reallocate(inp_info%bend_r012, 1, nbends)
442 CALL reallocate(inp_info%bend_r032, 1, nbends)
443 CALL reallocate(inp_info%bend_kbs12, 1, nbends)
444 CALL reallocate(inp_info%bend_kbs32, 1, nbends)
445 CALL reallocate(inp_info%bend_kss, 1, nbends)
446 IF (ASSOCIATED(inp_info%bend_legendre)) THEN
447 DO i = 1, SIZE(inp_info%bend_legendre)
448 IF (ASSOCIATED(inp_info%bend_legendre(i)%coeffs)) THEN
449 DEALLOCATE (inp_info%bend_legendre(i)%coeffs)
450 NULLIFY (inp_info%bend_legendre(i)%coeffs)
451 END IF
452 END DO
453 DEALLOCATE (inp_info%bend_legendre)
454 NULLIFY (inp_info%bend_legendre)
455 END IF
456 ALLOCATE (inp_info%bend_legendre(1:nbends))
457 DO i = 1, SIZE(inp_info%bend_legendre(1:nbends))
458 NULLIFY (inp_info%bend_legendre(i)%coeffs)
459 inp_info%bend_legendre(i)%order = 0
460 END DO
461 CALL read_bends_section(inp_info%bend_kind, inp_info%bend_a, inp_info%bend_b, inp_info%bend_c, &
462 inp_info%bend_k, inp_info%bend_theta0, inp_info%bend_cb, &
463 inp_info%bend_r012, inp_info%bend_r032, inp_info%bend_kbs12, &
464 inp_info%bend_kbs32, inp_info%bend_kss, &
465 inp_info%bend_legendre, tmp_section, ntot)
466 END IF
467 tmp_section => section_vals_get_subs_vals(ff_section, "BEND")
468 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nubs)
469 IF (explicit) THEN
470 ntot = 0
471 CALL reallocate(inp_info%ub_kind, 1, nubs)
472 CALL reallocate(inp_info%ub_a, 1, nubs)
473 CALL reallocate(inp_info%ub_b, 1, nubs)
474 CALL reallocate(inp_info%ub_c, 1, nubs)
475 CALL reallocate(inp_info%ub_k, 1, 3, 1, nubs)
476 CALL reallocate(inp_info%ub_r0, 1, nubs)
477 CALL read_ubs_section(inp_info%ub_kind, inp_info%ub_a, inp_info%ub_b, inp_info%ub_c, &
478 inp_info%ub_k, inp_info%ub_r0, tmp_section, ntot)
479 END IF
480 tmp_section => section_vals_get_subs_vals(ff_section, "TORSION")
481 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=ntors)
482 IF (explicit) THEN
483 ntot = 0
484 CALL reallocate(inp_info%torsion_kind, 1, ntors)
485 CALL reallocate(inp_info%torsion_a, 1, ntors)
486 CALL reallocate(inp_info%torsion_b, 1, ntors)
487 CALL reallocate(inp_info%torsion_c, 1, ntors)
488 CALL reallocate(inp_info%torsion_d, 1, ntors)
489 CALL reallocate(inp_info%torsion_k, 1, ntors)
490 CALL reallocate(inp_info%torsion_m, 1, ntors)
491 CALL reallocate(inp_info%torsion_phi0, 1, ntors)
492 CALL read_torsions_section(inp_info%torsion_kind, inp_info%torsion_a, inp_info%torsion_b, &
493 inp_info%torsion_c, inp_info%torsion_d, inp_info%torsion_k, inp_info%torsion_phi0, &
494 inp_info%torsion_m, tmp_section, ntot)
495 END IF
496
497 tmp_section => section_vals_get_subs_vals(ff_section, "IMPROPER")
498 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nimpr)
499 IF (explicit) THEN
500 ntot = 0
501 CALL reallocate(inp_info%impr_kind, 1, nimpr)
502 CALL reallocate(inp_info%impr_a, 1, nimpr)
503 CALL reallocate(inp_info%impr_b, 1, nimpr)
504 CALL reallocate(inp_info%impr_c, 1, nimpr)
505 CALL reallocate(inp_info%impr_d, 1, nimpr)
506 CALL reallocate(inp_info%impr_k, 1, nimpr)
507 CALL reallocate(inp_info%impr_phi0, 1, nimpr)
508 CALL read_improper_section(inp_info%impr_kind, inp_info%impr_a, inp_info%impr_b, &
509 inp_info%impr_c, inp_info%impr_d, inp_info%impr_k, inp_info%impr_phi0, &
510 tmp_section, ntot)
511 END IF
512
513 tmp_section => section_vals_get_subs_vals(ff_section, "OPBEND")
514 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nopbend)
515 IF (explicit) THEN
516 ntot = 0
517 CALL reallocate(inp_info%opbend_kind, 1, nopbend)
518 CALL reallocate(inp_info%opbend_a, 1, nopbend)
519 CALL reallocate(inp_info%opbend_b, 1, nopbend)
520 CALL reallocate(inp_info%opbend_c, 1, nopbend)
521 CALL reallocate(inp_info%opbend_d, 1, nopbend)
522 CALL reallocate(inp_info%opbend_k, 1, nopbend)
523 CALL reallocate(inp_info%opbend_phi0, 1, nopbend)
524 CALL read_opbend_section(inp_info%opbend_kind, inp_info%opbend_a, inp_info%opbend_b, &
525 inp_info%opbend_c, inp_info%opbend_d, inp_info%opbend_k, inp_info%opbend_phi0, &
526 tmp_section, ntot)
527 END IF
528
529 END SUBROUTINE read_force_field_section1
530
531! **************************************************************************************************
532!> \brief Set up of the IPBV force fields
533!> \param at1 ...
534!> \param at2 ...
535!> \param ipbv ...
536!> \author teo
537! **************************************************************************************************
538 SUBROUTINE set_ipbv_ff(at1, at2, ipbv)
539 CHARACTER(LEN=*), INTENT(IN) :: at1, at2
540 TYPE(ipbv_pot_type), POINTER :: ipbv
541
542 IF ((at1(1:1) == 'O') .AND. (at2(1:1) == 'O')) THEN
543 ipbv%rcore = 0.9_dp ! a.u.
544 ipbv%m = -1.2226442563398141e+11_dp ! Kelvin/a.u.
545 ipbv%b = 1.1791292385486696e+11_dp ! Hartree
546
547 ! Hartree*a.u.^2
548 ipbv%a(2) = 4.786380682394_dp
549 ipbv%a(3) = -1543.407053545_dp
550 ipbv%a(4) = 88783.31188529_dp
551 ipbv%a(5) = -2361200.155376_dp
552 ipbv%a(6) = 35940504.84679_dp
553 ipbv%a(7) = -339762743.6358_dp
554 ipbv%a(8) = 2043874926.466_dp
555 ipbv%a(9) = -7654856796.383_dp
556 ipbv%a(10) = 16195251405.65_dp
557 ipbv%a(11) = -13140392992.18_dp
558 ipbv%a(12) = -9285572894.245_dp
559 ipbv%a(13) = 8756947519.029_dp
560 ipbv%a(14) = 15793297761.67_dp
561 ipbv%a(15) = 12917180227.21_dp
562 ELSEIF (((at1(1:1) == 'O') .AND. (at2(1:1) == 'H')) .OR. &
563 ((at1(1:1) == 'H') .AND. (at2(1:1) == 'O'))) THEN
564 ipbv%rcore = 2.95_dp ! a.u.
565
566 ipbv%m = -0.004025691139759147_dp ! Hartree/a.u.
567 ipbv%b = -2.193731138097428_dp ! Hartree
568 ! Hartree*a.u.^2
569 ipbv%a(2) = -195.7716013277_dp
570 ipbv%a(3) = 15343.78613395_dp
571 ipbv%a(4) = -530864.4586516_dp
572 ipbv%a(5) = 10707934.39058_dp
573 ipbv%a(6) = -140099704.7890_dp
574 ipbv%a(7) = 1250943273.785_dp
575 ipbv%a(8) = -7795458330.676_dp
576 ipbv%a(9) = 33955897217.31_dp
577 ipbv%a(10) = -101135640744.0_dp
578 ipbv%a(11) = 193107995718.7_dp
579 ipbv%a(12) = -193440560940.0_dp
580 ipbv%a(13) = -4224406093.918e0_dp
581 ipbv%a(14) = 217192386506.5e0_dp
582 ipbv%a(15) = -157581228915.5_dp
583 ELSEIF ((at1(1:1) == 'H') .AND. (at2(1:1) == 'H')) THEN
584 ipbv%rcore = 3.165_dp ! a.u.
585 ipbv%m = 0.002639704108787555_dp ! Hartree/a.u.
586 ipbv%b = -0.2735482611857583_dp ! Hartree
587 ! Hartree*a.u.^2
588 ipbv%a(2) = -26.29456010782_dp
589 ipbv%a(3) = 2373.352548248_dp
590 ipbv%a(4) = -93880.43551360_dp
591 ipbv%a(5) = 2154624.884809_dp
592 ipbv%a(6) = -31965151.34955_dp
593 ipbv%a(7) = 322781785.3278_dp
594 ipbv%a(8) = -2271097368.668_dp
595 ipbv%a(9) = 11169163192.90_dp
596 ipbv%a(10) = -37684457778.47_dp
597 ipbv%a(11) = 82562104256.03_dp
598 ipbv%a(12) = -100510435213.4_dp
599 ipbv%a(13) = 24570342714.65e0_dp
600 ipbv%a(14) = 88766181532.94e0_dp
601 ipbv%a(15) = -79705131323.98_dp
602 ELSE
603 cpabort("IPBV only for WATER")
604 END IF
605 END SUBROUTINE set_ipbv_ff
606
607! **************************************************************************************************
608!> \brief Set up of the BMHFT force fields
609!> \param at1 ...
610!> \param at2 ...
611!> \param ft ...
612!> \author teo
613! **************************************************************************************************
614 SUBROUTINE set_bmhft_ff(at1, at2, ft)
615 CHARACTER(LEN=*), INTENT(IN) :: at1, at2
616 TYPE(ft_pot_type), POINTER :: ft
617
618 ft%b = cp_unit_to_cp2k(3.1545_dp, "angstrom^-1")
619 IF ((at1(1:2) == 'NA') .AND. (at2(1:2) == 'NA')) THEN
620 ft%a = cp_unit_to_cp2k(424.097_dp, "eV")
621 ft%c = cp_unit_to_cp2k(1.05_dp, "eV*angstrom^6")
622 ft%d = cp_unit_to_cp2k(0.499_dp, "eV*angstrom^8")
623 ELSEIF (((at1(1:2) == 'NA') .AND. (at2(1:2) == 'CL')) .OR. &
624 ((at1(1:2) == 'CL') .AND. (at2(1:2) == 'NA'))) THEN
625 ft%a = cp_unit_to_cp2k(1256.31_dp, "eV")
626 ft%c = cp_unit_to_cp2k(7.00_dp, "eV*angstrom^6")
627 ft%d = cp_unit_to_cp2k(8.676_dp, "eV*angstrom^8")
628 ELSEIF ((at1(1:2) == 'CL') .AND. (at2(1:2) == 'CL')) THEN
629 ft%a = cp_unit_to_cp2k(3488.998_dp, "eV")
630 ft%c = cp_unit_to_cp2k(72.50_dp, "eV*angstrom^6")
631 ft%d = cp_unit_to_cp2k(145.427_dp, "eV*angstrom^8")
632 ELSE
633 cpabort("BMHFT only for NaCl")
634 END IF
635
636 END SUBROUTINE set_bmhft_ff
637
638! **************************************************************************************************
639!> \brief Set up of the BMHFTD force fields
640!> \author Mathieu Salanne 05.2010
641! **************************************************************************************************
642 SUBROUTINE set_bmhftd_ff()
643
644 cpabort("No default parameters present for BMHFTD")
645
646 END SUBROUTINE set_bmhftd_ff
647
648! **************************************************************************************************
649!> \brief Reads the EAM section
650!> \param nonbonded ...
651!> \param section ...
652!> \param start ...
653!> \param para_env ...
654!> \param mm_section ...
655!> \author teo
656! **************************************************************************************************
657 SUBROUTINE read_eam_section(nonbonded, section, start, para_env, mm_section)
658 TYPE(pair_potential_p_type), POINTER :: nonbonded
659 TYPE(section_vals_type), POINTER :: section
660 INTEGER, INTENT(IN) :: start
661 TYPE(mp_para_env_type), POINTER :: para_env
662 TYPE(section_vals_type), POINTER :: mm_section
663
664 CHARACTER(LEN=default_string_length), &
665 DIMENSION(:), POINTER :: atm_names
666 INTEGER :: isec, n_items
667
668 CALL section_vals_get(section, n_repetition=n_items)
669 DO isec = 1, n_items
670 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
671
672 nonbonded%pot(start + isec)%pot%type = ea_type
673 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
674 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
675 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
676 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
677 CALL section_vals_val_get(section, "PARM_FILE_NAME", i_rep_section=isec, &
678 c_val=nonbonded%pot(start + isec)%pot%set(1)%eam%eam_file_name)
679 CALL read_eam_data(nonbonded%pot(start + isec)%pot%set(1)%eam, para_env, mm_section)
680 nonbonded%pot(start + isec)%pot%rcutsq = nonbonded%pot(start + isec)%pot%set(1)%eam%acutal**2
681 END DO
682 END SUBROUTINE read_eam_section
683
684! **************************************************************************************
685!> \brief Reads the ACE section
686!> \param nonbonded ...
687!> \param section ...
688!> \param start ...
689! **************************************************************************************************
690 SUBROUTINE read_ace_section(nonbonded, section, start)
691 TYPE(pair_potential_p_type), POINTER :: nonbonded
692 TYPE(section_vals_type), POINTER :: section
693 INTEGER, INTENT(IN) :: start
694
695 CHARACTER(LEN=2), ALLOCATABLE, DIMENSION(:) :: ace_atype_symbol
696 CHARACTER(LEN=default_path_length) :: ace_filename
697 CHARACTER(LEN=default_string_length) :: ace_file_name
698 CHARACTER(LEN=default_string_length), &
699 DIMENSION(:), POINTER :: atm_names
700 INTEGER :: ace_ntype, isec, jsec, n_items
701 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rcutall
702 TYPE(ace_model_type) :: model
703
704 n_items = 1
705 isec = 1
706 n_items = isec*n_items
707 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
708
709 ace_ntype = SIZE(atm_names)
710 ALLOCATE (ace_atype_symbol(ace_ntype), rcutall(ace_ntype, ace_ntype))
711 DO isec = 1, ace_ntype
712 ace_atype_symbol(isec) = atm_names(isec) (1:2)
713 END DO
714 CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=ace_file_name)
715
716 ace_filename = discover_file(ace_file_name)
717
718#if defined(__ACE)
719 ! need ace_model_initialize() here somewhere to get rcut
720 CALL ace_model_initialize(ntypec=ace_ntype, symbolc=ace_atype_symbol, &
721 fname=trim(ace_filename), rcutc=rcutall, model=model)
722#else
723 cpabort("CP2K was compiled without ACE library.")
724#endif
725
726 DO isec = 1, SIZE(atm_names)
727 DO jsec = isec, SIZE(atm_names)
728 nonbonded%pot(start + n_items)%pot%type = ace_type
729 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
730 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
731 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
732 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
733
734 nonbonded%pot(start + n_items)%pot%set(1)%ace%ace_file_name = ace_filename
735 nonbonded%pot(start + n_items)%pot%set(1)%ace%atom_ace_type = isec
736 nonbonded%pot(start + n_items)%pot%set(1)%ace%model = model
737
738 !using rcutall(isec,jsec) instead of maxval(rcutall) TODO check that
739 !it shouldn't be jsec,isec?
740 nonbonded%pot(start + n_items)%pot%rcutsq = cp_unit_to_cp2k(rcutall(isec, jsec), "angstrom")**2
741
742 n_items = n_items + 1
743 END DO
744 END DO
745 END SUBROUTINE read_ace_section
746
747! **************************************************************************************
748!> \brief Reads the DEEPMD section
749!> \param nonbonded ...
750!> \param section ...
751!> \param start ...
752!> \author teo
753! **************************************************************************************************
754 SUBROUTINE read_deepmd_section(nonbonded, section, start)
755 TYPE(pair_potential_p_type), POINTER :: nonbonded
756 TYPE(section_vals_type), POINTER :: section
757 INTEGER, INTENT(IN) :: start
758
759 CHARACTER(LEN=default_string_length) :: deepmd_file_name
760 CHARACTER(LEN=default_string_length), &
761 DIMENSION(:), POINTER :: atm_names
762 INTEGER :: isec, jsec, n_items
763 INTEGER, DIMENSION(:), POINTER :: atm_deepmd_types
764
765 n_items = 1
766 isec = 1
767 n_items = isec*n_items
768 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
769 CALL section_vals_val_get(section, "ATOMS_DEEPMD_TYPE", i_vals=atm_deepmd_types)
770 CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=deepmd_file_name)
771
772 DO isec = 1, SIZE(atm_names)
773 DO jsec = isec, SIZE(atm_names)
774 nonbonded%pot(start + n_items)%pot%type = deepmd_type
775 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
776 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
777 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
778 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
779
780 nonbonded%pot(start + n_items)%pot%set(1)%deepmd%deepmd_file_name = discover_file(deepmd_file_name)
781 nonbonded%pot(start + n_items)%pot%set(1)%deepmd%atom_deepmd_type = atm_deepmd_types(isec)
782 nonbonded%pot(start + n_items)%pot%rcutsq = 0.0_dp
783 n_items = n_items + 1
784 END DO
785 END DO
786 END SUBROUTINE read_deepmd_section
787
788! **************************************************************************************************
789!> \brief Reads the QUIP section
790!> \param nonbonded ...
791!> \param section ...
792!> \param start ...
793!> \author teo
794! **************************************************************************************************
795 SUBROUTINE read_quip_section(nonbonded, section, start)
796 TYPE(pair_potential_p_type), POINTER :: nonbonded
797 TYPE(section_vals_type), POINTER :: section
798 INTEGER, INTENT(IN) :: start
799
800 CHARACTER(LEN=default_string_length), &
801 DIMENSION(:), POINTER :: args_str, atm_names
802 INTEGER :: is, isec, n_calc_args, n_items
803
804 CALL section_vals_get(section, n_repetition=n_items)
805 DO isec = 1, n_items
806 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
807
808 nonbonded%pot(start + isec)%pot%type = quip_type
809 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
810 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
811 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
812 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
813 CALL section_vals_val_get(section, "PARM_FILE_NAME", i_rep_section=isec, &
814 c_val=nonbonded%pot(start + isec)%pot%set(1)%quip%quip_file_name)
815 CALL section_vals_val_get(section, "INIT_ARGS", i_rep_section=isec, &
816 c_vals=args_str)
817 nonbonded%pot(start + isec)%pot%set(1)%quip%init_args = ""
818 DO is = 1, SIZE(args_str)
819 nonbonded%pot(start + isec)%pot%set(1)%quip%init_args = &
820 trim(nonbonded%pot(start + isec)%pot%set(1)%quip%init_args)// &
821 " "//trim(args_str(is))
822 END DO ! is
823 CALL section_vals_val_get(section, "CALC_ARGS", i_rep_section=isec, &
824 n_rep_val=n_calc_args)
825 IF (n_calc_args > 0) THEN
826 CALL section_vals_val_get(section, "CALC_ARGS", i_rep_section=isec, &
827 c_vals=args_str)
828 DO is = 1, SIZE(args_str)
829 nonbonded%pot(start + isec)%pot%set(1)%quip%calc_args = &
830 trim(nonbonded%pot(start + isec)%pot%set(1)%quip%calc_args)// &
831 " "//trim(args_str(is))
832 END DO ! is
833 END IF
834 nonbonded%pot(start + isec)%pot%rcutsq = 0.0_dp
835 END DO
836 END SUBROUTINE read_quip_section
837
838! **************************************************************************************************
839!> \brief Reads the NEQUIP section
840!> \param nonbonded ...
841!> \param section ...
842!> \param start ...
843!> \author Gabriele Tocci
844! **************************************************************************************************
845 SUBROUTINE read_nequip_section(nonbonded, section, start)
846 TYPE(pair_potential_p_type), POINTER :: nonbonded
847 TYPE(section_vals_type), POINTER :: section
848 INTEGER, INTENT(IN) :: start
849
850 CHARACTER(LEN=default_string_length) :: nequip_file_name, unit_cell, &
851 unit_coords, unit_energy, unit_forces
852 CHARACTER(LEN=default_string_length), &
853 DIMENSION(:), POINTER :: atm_names
854 INTEGER :: isec, jsec, n_items
855 TYPE(nequip_pot_type) :: nequip
856
857 n_items = 1
858 isec = 1
859 n_items = isec*n_items
860 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
861 CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=nequip_file_name)
862 CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
863 CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
864 CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
865 CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
866
867 ! Since reading nequip metadata is expensive we do it only once.
868 nequip%nequip_file_name = discover_file(nequip_file_name)
869 nequip%unit_coords = unit_coords
870 nequip%unit_forces = unit_forces
871 nequip%unit_energy = unit_energy
872 nequip%unit_cell = unit_cell
873 CALL read_nequip_data(nequip)
874 CALL check_cp2k_atom_names_in_torch(atm_names, nequip%type_names_torch)
875
876 DO isec = 1, SIZE(atm_names)
877 DO jsec = isec, SIZE(atm_names)
878 nonbonded%pot(start + n_items)%pot%type = nequip_type
879 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
880 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
881 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
882 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
883 nonbonded%pot(start + n_items)%pot%set(1)%nequip = nequip
884 nonbonded%pot(start + n_items)%pot%rcutsq = nequip%rcutsq
885 n_items = n_items + 1
886 END DO
887 END DO
888
889 END SUBROUTINE read_nequip_section
890
891! **************************************************************************************************
892!> \brief Reads the ALLEGRO section
893!> \param nonbonded ...
894!> \param section ...
895!> \param start ...
896!> \author Gabriele Tocci
897! **************************************************************************************************
898 SUBROUTINE read_allegro_section(nonbonded, section, start)
899 TYPE(pair_potential_p_type), POINTER :: nonbonded
900 TYPE(section_vals_type), POINTER :: section
901 INTEGER, INTENT(IN) :: start
902
903 CHARACTER(LEN=default_string_length) :: allegro_file_name, unit_cell, &
904 unit_coords, unit_energy, unit_forces
905 CHARACTER(LEN=default_string_length), &
906 DIMENSION(:), POINTER :: atm_names
907 INTEGER :: isec, jsec, n_items
908 TYPE(allegro_pot_type) :: allegro
909
910 n_items = 1
911 isec = 1
912 n_items = isec*n_items
913 CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
914 CALL section_vals_val_get(section, "PARM_FILE_NAME", c_val=allegro_file_name)
915 CALL section_vals_val_get(section, "UNIT_COORDS", c_val=unit_coords)
916 CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
917 CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
918 CALL section_vals_val_get(section, "UNIT_CELL", c_val=unit_cell)
919
920 ! Since reading allegro metadata is expensive we do it only once.
921 allegro%allegro_file_name = discover_file(allegro_file_name)
922 allegro%unit_coords = unit_coords
923 allegro%unit_forces = unit_forces
924 allegro%unit_energy = unit_energy
925 allegro%unit_cell = unit_cell
926 CALL read_allegro_data(allegro)
927 CALL check_cp2k_atom_names_in_torch(atm_names, allegro%type_names_torch)
928
929 DO isec = 1, SIZE(atm_names)
930 DO jsec = isec, SIZE(atm_names)
931 nonbonded%pot(start + n_items)%pot%type = allegro_type
932 nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
933 nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
934 CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
935 CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
936 nonbonded%pot(start + n_items)%pot%set(1)%allegro = allegro
937 nonbonded%pot(start + n_items)%pot%rcutsq = allegro%rcutsq
938 n_items = n_items + 1
939 END DO
940 END DO
941 END SUBROUTINE read_allegro_section
942
943! **************************************************************************************************
944!> \brief Reads the LJ section
945!> \param nonbonded ...
946!> \param section ...
947!> \param start ...
948!> \author teo
949! **************************************************************************************************
950 SUBROUTINE read_lj_section(nonbonded, section, start)
951 TYPE(pair_potential_p_type), POINTER :: nonbonded
952 TYPE(section_vals_type), POINTER :: section
953 INTEGER, INTENT(IN) :: start
954
955 CHARACTER(LEN=default_string_length), &
956 DIMENSION(:), POINTER :: atm_names
957 INTEGER :: isec, n_items, n_rep
958 REAL(kind=dp) :: epsilon, rcut, sigma
959
960 CALL section_vals_get(section, n_repetition=n_items)
961 DO isec = 1, n_items
962 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
963 CALL section_vals_val_get(section, "EPSILON", i_rep_section=isec, r_val=epsilon)
964 CALL section_vals_val_get(section, "SIGMA", i_rep_section=isec, r_val=sigma)
965 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
966
967 nonbonded%pot(start + isec)%pot%type = lj_charmm_type
968 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
969 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
970 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
971 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
972 nonbonded%pot(start + isec)%pot%set(1)%lj%epsilon = epsilon
973 nonbonded%pot(start + isec)%pot%set(1)%lj%sigma6 = sigma**6
974 nonbonded%pot(start + isec)%pot%set(1)%lj%sigma12 = sigma**12
975 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
976 !
977 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
978 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
979 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
980 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
981 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
982 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
983 END DO
984 END SUBROUTINE read_lj_section
985
986! **************************************************************************************************
987!> \brief Reads the WILLIAMS section
988!> \param nonbonded ...
989!> \param section ...
990!> \param start ...
991!> \author teo
992! **************************************************************************************************
993 SUBROUTINE read_wl_section(nonbonded, section, start)
994 TYPE(pair_potential_p_type), POINTER :: nonbonded
995 TYPE(section_vals_type), POINTER :: section
996 INTEGER, INTENT(IN) :: start
997
998 CHARACTER(LEN=default_string_length), &
999 DIMENSION(:), POINTER :: atm_names
1000 INTEGER :: isec, n_items, n_rep
1001 REAL(kind=dp) :: a, b, c, rcut
1002
1003 CALL section_vals_get(section, n_repetition=n_items)
1004 DO isec = 1, n_items
1005 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1006 CALL section_vals_val_get(section, "A", i_rep_section=isec, r_val=a)
1007 CALL section_vals_val_get(section, "B", i_rep_section=isec, r_val=b)
1008 CALL section_vals_val_get(section, "C", i_rep_section=isec, r_val=c)
1009 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1010
1011 nonbonded%pot(start + isec)%pot%type = wl_type
1012 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1013 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1014 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1015 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1016 nonbonded%pot(start + isec)%pot%set(1)%willis%a = a
1017 nonbonded%pot(start + isec)%pot%set(1)%willis%b = b
1018 nonbonded%pot(start + isec)%pot%set(1)%willis%c = c
1019 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1020 !
1021 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1022 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1023 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1024 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1025 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1026 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1027 END DO
1028 END SUBROUTINE read_wl_section
1029
1030! **************************************************************************************************
1031!> \brief Reads the GOODWIN section
1032!> \param nonbonded ...
1033!> \param section ...
1034!> \param start ...
1035!> \author teo
1036! **************************************************************************************************
1037 SUBROUTINE read_gd_section(nonbonded, section, start)
1038 TYPE(pair_potential_p_type), POINTER :: nonbonded
1039 TYPE(section_vals_type), POINTER :: section
1040 INTEGER, INTENT(IN) :: start
1041
1042 CHARACTER(LEN=default_string_length), &
1043 DIMENSION(:), POINTER :: atm_names
1044 INTEGER :: isec, m, mc, n_items, n_rep
1045 REAL(kind=dp) :: d, dc, rcut, vr0
1046
1047 CALL section_vals_get(section, n_repetition=n_items)
1048 DO isec = 1, n_items
1049 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1050 CALL section_vals_val_get(section, "VR0", i_rep_section=isec, r_val=vr0)
1051 CALL section_vals_val_get(section, "D", i_rep_section=isec, r_val=d)
1052 CALL section_vals_val_get(section, "DC", i_rep_section=isec, r_val=dc)
1053 CALL section_vals_val_get(section, "M", i_rep_section=isec, i_val=m)
1054 CALL section_vals_val_get(section, "MC", i_rep_section=isec, i_val=mc)
1055 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1056
1057 nonbonded%pot(start + isec)%pot%type = gw_type
1058 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1059 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1060 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1061 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1062 nonbonded%pot(start + isec)%pot%set(1)%goodwin%vr0 = vr0
1063 nonbonded%pot(start + isec)%pot%set(1)%goodwin%d = d
1064 nonbonded%pot(start + isec)%pot%set(1)%goodwin%dc = dc
1065 nonbonded%pot(start + isec)%pot%set(1)%goodwin%m = m
1066 nonbonded%pot(start + isec)%pot%set(1)%goodwin%mc = mc
1067 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1068 !
1069 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1070 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1071 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1072 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1073 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1074 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1075 END DO
1076 END SUBROUTINE read_gd_section
1077
1078! **************************************************************************************************
1079!> \brief Reads the IPBV section
1080!> \param nonbonded ...
1081!> \param section ...
1082!> \param start ...
1083!> \author teo
1084! **************************************************************************************************
1085 SUBROUTINE read_ipbv_section(nonbonded, section, start)
1086 TYPE(pair_potential_p_type), POINTER :: nonbonded
1087 TYPE(section_vals_type), POINTER :: section
1088 INTEGER, INTENT(IN) :: start
1089
1090 CHARACTER(LEN=default_string_length), &
1091 DIMENSION(:), POINTER :: atm_names
1092 INTEGER :: isec, n_items, n_rep
1093 REAL(kind=dp) :: rcut
1094
1095 CALL section_vals_get(section, n_repetition=n_items)
1096 DO isec = 1, n_items
1097 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1098 nonbonded%pot(start + isec)%pot%type = ip_type
1099 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1100 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1101 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1102 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1103 CALL set_ipbv_ff(nonbonded%pot(start + isec)%pot%at1, nonbonded%pot(start + isec)%pot%at2, &
1104 nonbonded%pot(start + isec)%pot%set(1)%ipbv)
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_ipbv_section
1116
1117! **************************************************************************************************
1118!> \brief Reads the BMHFT section
1119!> \param nonbonded ...
1120!> \param section ...
1121!> \param start ...
1122!> \author teo
1123! **************************************************************************************************
1124 SUBROUTINE read_bmhft_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
1135 CALL section_vals_get(section, n_repetition=n_items)
1136 DO isec = 1, n_items
1137 CALL cite_reference(tosi1964a)
1138 CALL cite_reference(tosi1964b)
1139 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1140 nonbonded%pot(start + isec)%pot%type = ft_type
1141 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1142 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1143 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1144 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1145
1146 CALL section_vals_val_get(section, "A", i_rep_section=isec, n_rep_val=i)
1147 IF (i == 1) THEN
1148 CALL section_vals_val_get(section, "A", i_rep_section=isec, &
1149 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%a)
1150 CALL section_vals_val_get(section, "B", i_rep_section=isec, &
1151 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%b)
1152 CALL section_vals_val_get(section, "C", i_rep_section=isec, &
1153 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%c)
1154 CALL section_vals_val_get(section, "D", i_rep_section=isec, &
1155 r_val=nonbonded%pot(start + isec)%pot%set(1)%ft%d)
1156 ELSE
1157 CALL section_vals_val_get(section, "MAP_ATOMS", i_rep_section=isec, c_vals=atm_names)
1158 map_atoms = atm_names
1159 CALL uppercase(map_atoms(1))
1160 CALL uppercase(map_atoms(2))
1161 CALL set_bmhft_ff(map_atoms(1), map_atoms(2), nonbonded%pot(start + isec)%pot%set(1)%ft)
1162 END IF
1163 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1164 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1165 !
1166 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1167 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1168 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1169 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1170 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1171 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1172 END DO
1173 END SUBROUTINE read_bmhft_section
1174
1175! **************************************************************************************************
1176!> \brief Reads the BMHFTD section
1177!> \param nonbonded ...
1178!> \param section ...
1179!> \param start ...
1180!> \author Mathieu Salanne 05.2010
1181! **************************************************************************************************
1182 SUBROUTINE read_bmhftd_section(nonbonded, section, start)
1183 TYPE(pair_potential_p_type), POINTER :: nonbonded
1184 TYPE(section_vals_type), POINTER :: section
1185 INTEGER, INTENT(IN) :: start
1186
1187 CHARACTER(LEN=default_string_length), DIMENSION(2) :: map_atoms
1188 CHARACTER(LEN=default_string_length), &
1189 DIMENSION(:), POINTER :: atm_names
1190 INTEGER :: i, isec, n_items, n_rep
1191 REAL(kind=dp) :: rcut
1192 REAL(kind=dp), DIMENSION(:), POINTER :: bd_vals
1193
1194 NULLIFY (bd_vals)
1195
1196 CALL section_vals_get(section, n_repetition=n_items)
1197
1198 DO isec = 1, n_items
1199 CALL cite_reference(tosi1964a)
1200 CALL cite_reference(tosi1964b)
1201 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1202 nonbonded%pot(start + isec)%pot%type = ftd_type
1203 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1204 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1205 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1206 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1207
1208 CALL section_vals_val_get(section, "A", i_rep_section=isec, n_rep_val=i)
1209 IF (i == 1) THEN
1210 CALL section_vals_val_get(section, "A", i_rep_section=isec, &
1211 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%a)
1212 CALL section_vals_val_get(section, "B", i_rep_section=isec, &
1213 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%b)
1214 CALL section_vals_val_get(section, "C", i_rep_section=isec, &
1215 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%c)
1216 CALL section_vals_val_get(section, "D", i_rep_section=isec, &
1217 r_val=nonbonded%pot(start + isec)%pot%set(1)%ftd%d)
1218 CALL section_vals_val_get(section, "BD", i_rep_section=isec, r_vals=bd_vals)
1219 IF (ASSOCIATED(bd_vals)) THEN
1220 SELECT CASE (SIZE(bd_vals))
1221 CASE (0)
1222 cpabort("No values specified for parameter BD in section &BMHFTD")
1223 CASE (1)
1224 nonbonded%pot(start + isec)%pot%set(1)%ftd%bd(1:2) = bd_vals(1)
1225 CASE (2)
1226 nonbonded%pot(start + isec)%pot%set(1)%ftd%bd(1:2) = bd_vals(1:2)
1227 CASE DEFAULT
1228 cpabort("Too many values specified for parameter BD in section &BMHFTD")
1229 END SELECT
1230 ELSE
1231 cpabort("Parameter BD in section &BMHFTD was not specified")
1232 END IF
1233 ELSE
1234 CALL section_vals_val_get(section, "MAP_ATOMS", i_rep_section=isec, c_vals=atm_names)
1235 map_atoms = atm_names
1236 CALL uppercase(map_atoms(1))
1237 CALL uppercase(map_atoms(2))
1238 CALL set_bmhftd_ff()
1239 END IF
1240 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1241 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1242 !
1243 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1244 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1245 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1246 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1247 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1248 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1249 END DO
1250 END SUBROUTINE read_bmhftd_section
1251
1252! **************************************************************************************************
1253!> \brief Reads the Buckingham 4 Ranges potential section
1254!> \param nonbonded ...
1255!> \param section ...
1256!> \param start ...
1257!> \par History
1258!> MK (11.11.2010): Automatic fit of the (default) polynomial coefficients
1259!> \author MI,MK
1260! **************************************************************************************************
1261 SUBROUTINE read_b4_section(nonbonded, section, start)
1262
1263 TYPE(pair_potential_p_type), POINTER :: nonbonded
1264 TYPE(section_vals_type), POINTER :: section
1265 INTEGER, INTENT(IN) :: start
1266
1267 CHARACTER(LEN=default_string_length), &
1268 DIMENSION(:), POINTER :: atm_names
1269 INTEGER :: i, ir, isec, n_items, n_rep, np1, np2
1270 LOGICAL :: explicit_poly1, explicit_poly2
1271 REAL(kind=dp) :: a, b, c, eval_error, r1, r2, r3, rcut
1272 REAL(kind=dp), DIMENSION(10) :: v, x
1273 REAL(kind=dp), DIMENSION(10, 10) :: p, p_inv
1274 REAL(kind=dp), DIMENSION(:), POINTER :: coeff1, coeff2, list
1275
1276 NULLIFY (coeff1)
1277 NULLIFY (coeff2)
1278
1279 CALL section_vals_get(section, n_repetition=n_items)
1280
1281 DO isec = 1, n_items
1282 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1283 CALL section_vals_val_get(section, "A", i_rep_section=isec, r_val=a)
1284 CALL section_vals_val_get(section, "B", i_rep_section=isec, r_val=b)
1285 CALL section_vals_val_get(section, "C", i_rep_section=isec, r_val=c)
1286 CALL section_vals_val_get(section, "R1", i_rep_section=isec, r_val=r1)
1287 CALL section_vals_val_get(section, "R2", i_rep_section=isec, r_val=r2)
1288 CALL section_vals_val_get(section, "R3", i_rep_section=isec, r_val=r3)
1289 CALL section_vals_val_get(section, "POLY1", explicit=explicit_poly1, n_rep_val=n_rep)
1290 ! Check if polynomial coefficients were specified for range 2 and 3 explicitly
1291 IF (explicit_poly1) THEN
1292 np1 = 0
1293 DO ir = 1, n_rep
1294 NULLIFY (list)
1295 CALL section_vals_val_get(section, "POLY1", i_rep_val=ir, r_vals=list)
1296 IF (ASSOCIATED(list)) THEN
1297 CALL reallocate(coeff1, 0, np1 + SIZE(list) - 1)
1298 DO i = 1, SIZE(list)
1299 coeff1(i + np1 - 1) = list(i)
1300 END DO
1301 np1 = np1 + SIZE(list)
1302 END IF
1303 END DO
1304 END IF
1305 CALL section_vals_val_get(section, "POLY2", explicit=explicit_poly2, n_rep_val=n_rep)
1306 IF (explicit_poly2) THEN
1307 np2 = 0
1308 DO ir = 1, n_rep
1309 NULLIFY (list)
1310 CALL section_vals_val_get(section, "POLY2", i_rep_val=ir, r_vals=list)
1311 IF (ASSOCIATED(list)) THEN
1312 CALL reallocate(coeff2, 0, np2 + SIZE(list) - 1)
1313 DO i = 1, SIZE(list)
1314 coeff2(i + np2 - 1) = list(i)
1315 END DO
1316 np2 = np2 + SIZE(list)
1317 END IF
1318 END DO
1319 END IF
1320 ! Default is a 5th/3rd-order polynomial fit
1321 IF ((.NOT. explicit_poly1) .OR. (.NOT. explicit_poly2)) THEN
1322 ! Build matrix p and vector v to calculate the polynomial coefficients
1323 ! in the vector x from p*x = v
1324 p(:, :) = 0.0_dp
1325 ! Row 1: Match the 5th-order polynomial and the potential at r1
1326 p(1, 1) = 1.0_dp
1327 DO i = 2, 6
1328 p(1, i) = p(1, i - 1)*r1
1329 END DO
1330 ! Row 2: Match the first derivatives of the 5th-order polynomial and the potential at r1
1331 DO i = 2, 6
1332 p(2, i) = real(i - 1, kind=dp)*p(1, i - 1)
1333 END DO
1334 ! Row 3: Match the second derivatives of the 5th-order polynomial and the potential at r1
1335 DO i = 3, 6
1336 p(3, i) = real(i - 1, kind=dp)*p(2, i - 1)
1337 END DO
1338 ! Row 4: Match the 5th-order and the 3rd-order polynomials at r2
1339 p(4, 1) = 1.0_dp
1340 DO i = 2, 6
1341 p(4, i) = p(4, i - 1)*r2
1342 END DO
1343 p(4, 7) = -1.0_dp
1344 DO i = 8, 10
1345 p(4, i) = p(4, i - 1)*r2
1346 END DO
1347 ! Row 5: Match the first derivatives of the 5th-order and the 3rd-order polynomials at r2
1348 DO i = 2, 6
1349 p(5, i) = real(i - 1, kind=dp)*p(4, i - 1)
1350 END DO
1351 DO i = 8, 10
1352 p(5, i) = real(i - 7, kind=dp)*p(4, i - 1)
1353 END DO
1354 ! Row 6: Match the second derivatives of the 5th-order and the 3rd-order polynomials at r2
1355 DO i = 3, 6
1356 p(6, i) = real(i - 1, kind=dp)*p(5, i - 1)
1357 END DO
1358 DO i = 9, 10
1359 p(6, i) = real(i - 7, kind=dp)*p(5, i - 1)
1360 END DO
1361 ! Row 7: Minimum at r2, ie. the first derivative of the 3rd-order polynomial has to be zero at r2
1362 DO i = 8, 10
1363 p(7, i) = -p(5, i)
1364 END DO
1365 ! Row 8: Match the 3rd-order polynomial and the potential at r3
1366 p(8, 7) = 1.0_dp
1367 DO i = 8, 10
1368 p(8, i) = p(8, i - 1)*r3
1369 END DO
1370 ! Row 9: Match the first derivatives of the 3rd-order polynomial and the potential at r3
1371 DO i = 8, 10
1372 p(9, i) = real(i - 7, kind=dp)*p(8, i - 1)
1373 END DO
1374 ! Row 10: Match the second derivatives of the 3rd-order polynomial and the potential at r3
1375 DO i = 9, 10
1376 p(10, i) = real(i - 7, kind=dp)*p(9, i - 1)
1377 END DO
1378 ! Build the vector v
1379 v(1) = a*exp(-b*r1)
1380 v(2) = -b*v(1)
1381 v(3) = -b*v(2)
1382 v(4:7) = 0.0_dp
1383 v(8) = -c/p(8, 10)**2 ! = -c/r3**6
1384 v(9) = -6.0_dp*v(8)/r3
1385 v(10) = -7.0_dp*v(9)/r3
1386 ! Calculate p_inv the inverse of the matrix p
1387 p_inv(:, :) = 0.0_dp
1388 CALL invert_matrix(p, p_inv, eval_error)
1389 IF (eval_error >= 1.0e-8_dp) &
1390 CALL cp_warn(__location__, &
1391 "The polynomial fit for the BUCK4RANGES potential is only accurate to "// &
1392 trim(cp_to_string(eval_error)))
1393 ! Get the 6 coefficients of the 5th-order polynomial -> x(1:6)
1394 ! and the 4 coefficients of the 3rd-order polynomial -> x(7:10)
1395 x(:) = matmul(p_inv(:, :), v(:))
1396 ELSE
1397 x(:) = 0.0_dp
1398 END IF
1399
1400 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1401
1402 nonbonded%pot(start + isec)%pot%type = b4_type
1403 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1404 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1405 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1406 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1407 nonbonded%pot(start + isec)%pot%set(1)%buck4r%a = a
1408 nonbonded%pot(start + isec)%pot%set(1)%buck4r%b = b
1409 nonbonded%pot(start + isec)%pot%set(1)%buck4r%c = c
1410 nonbonded%pot(start + isec)%pot%set(1)%buck4r%r1 = r1
1411 nonbonded%pot(start + isec)%pot%set(1)%buck4r%r2 = r2
1412 nonbonded%pot(start + isec)%pot%set(1)%buck4r%r3 = r3
1413 IF ((.NOT. explicit_poly1) .OR. (.NOT. explicit_poly2)) THEN
1414 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly1 = 5
1415 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly1(0:5) = x(1:6)
1416 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly2 = 3
1417 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly2(0:3) = x(7:10)
1418 ELSE
1419 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly1 = np1 - 1
1420 cpassert(np1 - 1 <= 10)
1421 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly1(0:np1 - 1) = coeff1(0:np1 - 1)
1422 nonbonded%pot(start + isec)%pot%set(1)%buck4r%npoly2 = np2 - 1
1423 cpassert(np2 - 1 <= 10)
1424 nonbonded%pot(start + isec)%pot%set(1)%buck4r%poly2(0:np2 - 1) = coeff2(0:np2 - 1)
1425 END IF
1426 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1427
1428 IF (ASSOCIATED(coeff1)) THEN
1429 DEALLOCATE (coeff1)
1430 END IF
1431 IF (ASSOCIATED(coeff2)) THEN
1432 DEALLOCATE (coeff2)
1433 END IF
1434 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1435 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1436 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1437 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1438 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1439 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1440 END DO
1441
1442 END SUBROUTINE read_b4_section
1443
1444! **************************************************************************************************
1445!> \brief Reads the GENPOT - generic potential section
1446!> \param nonbonded ...
1447!> \param section ...
1448!> \param start ...
1449!> \author Teodoro Laino - 10.2006
1450! **************************************************************************************************
1451 SUBROUTINE read_gp_section(nonbonded, section, start)
1452 TYPE(pair_potential_p_type), POINTER :: nonbonded
1453 TYPE(section_vals_type), POINTER :: section
1454 INTEGER, INTENT(IN) :: start
1455
1456 CHARACTER(LEN=default_string_length), &
1457 DIMENSION(:), POINTER :: atm_names
1458 INTEGER :: isec, n_items, n_rep
1459 REAL(kind=dp) :: rcut
1460
1461 CALL section_vals_get(section, n_repetition=n_items)
1462 DO isec = 1, n_items
1463 NULLIFY (atm_names)
1464 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1465 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1466 nonbonded%pot(start + isec)%pot%type = gp_type
1467 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1468 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1469 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1470 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1471 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1472 ! Parse the genpot info
1473 CALL get_generic_info(section, "FUNCTION", nonbonded%pot(start + isec)%pot%set(1)%gp%potential, &
1474 nonbonded%pot(start + isec)%pot%set(1)%gp%parameters, &
1475 nonbonded%pot(start + isec)%pot%set(1)%gp%values, &
1476 size_variables=1, i_rep_sec=isec)
1477 nonbonded%pot(start + isec)%pot%set(1)%gp%variables = nonbonded%pot(start + isec)%pot%set(1)%gp%parameters(1)
1478 !
1479 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1480 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1481 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1482 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1483 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1484 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1485 END DO
1486 END SUBROUTINE read_gp_section
1487
1488! **************************************************************************************************
1489!> \brief Reads the tersoff section
1490!> \param nonbonded ...
1491!> \param section ...
1492!> \param start ...
1493!> \param tersoff_section ...
1494!> \author ikuo
1495! **************************************************************************************************
1496 SUBROUTINE read_tersoff_section(nonbonded, section, start, tersoff_section)
1497 TYPE(pair_potential_p_type), POINTER :: nonbonded
1498 TYPE(section_vals_type), POINTER :: section
1499 INTEGER, INTENT(IN) :: start
1500 TYPE(section_vals_type), POINTER :: tersoff_section
1501
1502 CHARACTER(LEN=default_string_length), &
1503 DIMENSION(:), POINTER :: atm_names
1504 INTEGER :: isec, n_items, n_rep
1505 REAL(kind=dp) :: rcut, rcutsq
1506
1507 CALL section_vals_get(section, n_repetition=n_items)
1508 DO isec = 1, n_items
1509 CALL cite_reference(tersoff1988)
1510 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1511
1512 nonbonded%pot(start + isec)%pot%type = tersoff_type
1513 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1514 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1515 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1516 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1517
1518 CALL section_vals_val_get(tersoff_section, "A", i_rep_section=isec, &
1519 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%A)
1520 CALL section_vals_val_get(tersoff_section, "B", i_rep_section=isec, &
1521 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%B)
1522 CALL section_vals_val_get(tersoff_section, "lambda1", i_rep_section=isec, &
1523 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%lambda1)
1524 CALL section_vals_val_get(tersoff_section, "lambda2", i_rep_section=isec, &
1525 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%lambda2)
1526 CALL section_vals_val_get(tersoff_section, "alpha", i_rep_section=isec, &
1527 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%alpha)
1528 CALL section_vals_val_get(tersoff_section, "beta", i_rep_section=isec, &
1529 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%beta)
1530 CALL section_vals_val_get(tersoff_section, "n", i_rep_section=isec, &
1531 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%n)
1532 CALL section_vals_val_get(tersoff_section, "c", i_rep_section=isec, &
1533 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%c)
1534 CALL section_vals_val_get(tersoff_section, "d", i_rep_section=isec, &
1535 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%d)
1536 CALL section_vals_val_get(tersoff_section, "h", i_rep_section=isec, &
1537 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%h)
1538 CALL section_vals_val_get(tersoff_section, "lambda3", i_rep_section=isec, &
1539 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%lambda3)
1540 CALL section_vals_val_get(tersoff_section, "bigR", i_rep_section=isec, &
1541 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigR)
1542 CALL section_vals_val_get(tersoff_section, "bigD", i_rep_section=isec, &
1543 r_val=nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigD)
1544
1545 rcutsq = (nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigR + &
1546 nonbonded%pot(start + isec)%pot%set(1)%tersoff%bigD)**2
1547 nonbonded%pot(start + isec)%pot%set(1)%tersoff%rcutsq = rcutsq
1548 nonbonded%pot(start + isec)%pot%rcutsq = rcutsq
1549
1550 ! In case it is defined override the standard specification of RCUT
1551 CALL section_vals_val_get(tersoff_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1552 IF (n_rep == 1) THEN
1553 CALL section_vals_val_get(tersoff_section, "RCUT", i_rep_section=isec, r_val=rcut)
1554 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1555 END IF
1556 END DO
1557 END SUBROUTINE read_tersoff_section
1558
1559! **************************************************************************************************
1560!> \brief Reads the gal19 section
1561!> \param nonbonded ...
1562!> \param section ...
1563!> \param start ...
1564!> \param gal_section ...
1565!> \author Clabaut Paul
1566! **************************************************************************************************
1567 SUBROUTINE read_gal_section(nonbonded, section, start, gal_section)
1568 TYPE(pair_potential_p_type), POINTER :: nonbonded
1569 TYPE(section_vals_type), POINTER :: section
1570 INTEGER, INTENT(IN) :: start
1571 TYPE(section_vals_type), POINTER :: gal_section
1572
1573 CHARACTER(LEN=default_string_length), &
1574 DIMENSION(:), POINTER :: atm_names
1575 INTEGER :: iatom, isec, n_items, n_rep, nval
1576 LOGICAL :: is_ok
1577 REAL(kind=dp) :: rcut, rval
1578 REAL(kind=dp), DIMENSION(:), POINTER :: rvalues
1579 TYPE(cp_sll_val_type), POINTER :: list
1580 TYPE(section_vals_type), POINTER :: subsection
1581 TYPE(val_type), POINTER :: val
1582
1583 CALL section_vals_get(section, n_repetition=n_items)
1584 DO isec = 1, n_items
1585 CALL cite_reference(clabaut2020)
1586 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1587
1588 nonbonded%pot(start + isec)%pot%type = gal_type
1589 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1590 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1591 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1592 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1593
1594 CALL section_vals_val_get(section, "METALS", i_rep_section=isec, c_vals=atm_names)
1595 nonbonded%pot(start + isec)%pot%set(1)%gal%met1 = atm_names(1)
1596 nonbonded%pot(start + isec)%pot%set(1)%gal%met2 = atm_names(2)
1597
1598 CALL section_vals_val_get(gal_section, "epsilon", i_rep_section=isec, &
1599 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%epsilon)
1600 CALL section_vals_val_get(gal_section, "bxy", i_rep_section=isec, &
1601 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%bxy)
1602 CALL section_vals_val_get(gal_section, "bz", i_rep_section=isec, &
1603 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%bz)
1604
1605 CALL section_vals_val_get(gal_section, "r", i_rep_section=isec, r_vals=rvalues)
1606 nonbonded%pot(start + isec)%pot%set(1)%gal%r1 = rvalues(1)
1607 nonbonded%pot(start + isec)%pot%set(1)%gal%r2 = rvalues(2)
1608
1609 CALL section_vals_val_get(gal_section, "a1", i_rep_section=isec, &
1610 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a1)
1611 CALL section_vals_val_get(gal_section, "a2", i_rep_section=isec, &
1612 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a2)
1613 CALL section_vals_val_get(gal_section, "a3", i_rep_section=isec, &
1614 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a3)
1615 CALL section_vals_val_get(gal_section, "a4", i_rep_section=isec, &
1616 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a4)
1617 CALL section_vals_val_get(gal_section, "A", i_rep_section=isec, &
1618 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%a)
1619 CALL section_vals_val_get(gal_section, "B", i_rep_section=isec, &
1620 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%b)
1621 CALL section_vals_val_get(gal_section, "C", i_rep_section=isec, &
1622 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal%c)
1623 NULLIFY (list)
1624 subsection => section_vals_get_subs_vals(section, "GCN", i_rep_section=isec)
1625 CALL section_vals_val_get(subsection, "_DEFAULT_KEYWORD_", n_rep_val=nval)
1626 ALLOCATE (nonbonded%pot(start + isec)%pot%set(1)%gal%gcn(nval))
1627 CALL section_vals_list_get(subsection, "_DEFAULT_KEYWORD_", list=list)
1628 DO iatom = 1, nval
1629 ! we use only the first default_string_length characters of each line
1630 is_ok = cp_sll_val_next(list, val)
1631 CALL val_get(val, r_val=rval)
1632 ! assign values
1633 nonbonded%pot(start + isec)%pot%set(1)%gal%gcn(iatom) = rval
1634 END DO
1635
1636 CALL section_vals_val_get(gal_section, "Fit_express", i_rep_section=isec, &
1637 l_val=nonbonded%pot(start + isec)%pot%set(1)%gal%express)
1638
1639 ! ! In case it is defined override the standard specification of RCUT
1640 CALL section_vals_val_get(gal_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1641 IF (n_rep == 1) THEN
1642 CALL section_vals_val_get(gal_section, "RCUT", i_rep_section=isec, r_val=rcut)
1643 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1644 nonbonded%pot(start + isec)%pot%set(1)%gal%rcutsq = rcut**2
1645 END IF
1646 END DO
1647 END SUBROUTINE read_gal_section
1648
1649! **************************************************************************************************
1650!> \brief Reads the gal21 section
1651!> \param nonbonded ...
1652!> \param section ...
1653!> \param start ...
1654!> \param gal21_section ...
1655!> \author Clabaut Paul
1656! **************************************************************************************************
1657 SUBROUTINE read_gal21_section(nonbonded, section, start, gal21_section)
1658 TYPE(pair_potential_p_type), POINTER :: nonbonded
1659 TYPE(section_vals_type), POINTER :: section
1660 INTEGER, INTENT(IN) :: start
1661 TYPE(section_vals_type), POINTER :: gal21_section
1662
1663 CHARACTER(LEN=default_string_length), &
1664 DIMENSION(:), POINTER :: atm_names
1665 INTEGER :: iatom, isec, n_items, n_rep, nval
1666 LOGICAL :: is_ok
1667 REAL(kind=dp) :: rcut, rval
1668 REAL(kind=dp), DIMENSION(:), POINTER :: rvalues
1669 TYPE(cp_sll_val_type), POINTER :: list
1670 TYPE(section_vals_type), POINTER :: subsection
1671 TYPE(val_type), POINTER :: val
1672
1673 CALL section_vals_get(section, n_repetition=n_items)
1674 DO isec = 1, n_items
1675 CALL cite_reference(clabaut2021)
1676 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1677
1678 nonbonded%pot(start + isec)%pot%type = gal21_type
1679 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1680 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1681 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1682 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1683
1684 CALL section_vals_val_get(section, "METALS", i_rep_section=isec, c_vals=atm_names)
1685 nonbonded%pot(start + isec)%pot%set(1)%gal21%met1 = atm_names(1)
1686 nonbonded%pot(start + isec)%pot%set(1)%gal21%met2 = atm_names(2)
1687
1688 CALL section_vals_val_get(gal21_section, "epsilon", i_rep_section=isec, r_vals=rvalues)
1689 nonbonded%pot(start + isec)%pot%set(1)%gal21%epsilon1 = rvalues(1)
1690 nonbonded%pot(start + isec)%pot%set(1)%gal21%epsilon2 = rvalues(2)
1691 nonbonded%pot(start + isec)%pot%set(1)%gal21%epsilon3 = rvalues(3)
1692
1693 CALL section_vals_val_get(gal21_section, "bxy", i_rep_section=isec, r_vals=rvalues)
1694 nonbonded%pot(start + isec)%pot%set(1)%gal21%bxy1 = rvalues(1)
1695 nonbonded%pot(start + isec)%pot%set(1)%gal21%bxy2 = rvalues(2)
1696
1697 CALL section_vals_val_get(gal21_section, "bz", i_rep_section=isec, r_vals=rvalues)
1698 nonbonded%pot(start + isec)%pot%set(1)%gal21%bz1 = rvalues(1)
1699 nonbonded%pot(start + isec)%pot%set(1)%gal21%bz2 = rvalues(2)
1700
1701 CALL section_vals_val_get(gal21_section, "r", i_rep_section=isec, r_vals=rvalues)
1702 nonbonded%pot(start + isec)%pot%set(1)%gal21%r1 = rvalues(1)
1703 nonbonded%pot(start + isec)%pot%set(1)%gal21%r2 = rvalues(2)
1704
1705 CALL section_vals_val_get(gal21_section, "a1", i_rep_section=isec, r_vals=rvalues)
1706 nonbonded%pot(start + isec)%pot%set(1)%gal21%a11 = rvalues(1)
1707 nonbonded%pot(start + isec)%pot%set(1)%gal21%a12 = rvalues(2)
1708 nonbonded%pot(start + isec)%pot%set(1)%gal21%a13 = rvalues(3)
1709
1710 CALL section_vals_val_get(gal21_section, "a2", i_rep_section=isec, r_vals=rvalues)
1711 nonbonded%pot(start + isec)%pot%set(1)%gal21%a21 = rvalues(1)
1712 nonbonded%pot(start + isec)%pot%set(1)%gal21%a22 = rvalues(2)
1713 nonbonded%pot(start + isec)%pot%set(1)%gal21%a23 = rvalues(3)
1714
1715 CALL section_vals_val_get(gal21_section, "a3", i_rep_section=isec, r_vals=rvalues)
1716 nonbonded%pot(start + isec)%pot%set(1)%gal21%a31 = rvalues(1)
1717 nonbonded%pot(start + isec)%pot%set(1)%gal21%a32 = rvalues(2)
1718 nonbonded%pot(start + isec)%pot%set(1)%gal21%a33 = rvalues(3)
1719
1720 CALL section_vals_val_get(gal21_section, "a4", i_rep_section=isec, r_vals=rvalues)
1721 nonbonded%pot(start + isec)%pot%set(1)%gal21%a41 = rvalues(1)
1722 nonbonded%pot(start + isec)%pot%set(1)%gal21%a42 = rvalues(2)
1723 nonbonded%pot(start + isec)%pot%set(1)%gal21%a43 = rvalues(3)
1724
1725 CALL section_vals_val_get(gal21_section, "A", i_rep_section=isec, r_vals=rvalues)
1726 nonbonded%pot(start + isec)%pot%set(1)%gal21%AO1 = rvalues(1)
1727 nonbonded%pot(start + isec)%pot%set(1)%gal21%AO2 = rvalues(2)
1728
1729 CALL section_vals_val_get(gal21_section, "B", i_rep_section=isec, r_vals=rvalues)
1730 nonbonded%pot(start + isec)%pot%set(1)%gal21%BO1 = rvalues(1)
1731 nonbonded%pot(start + isec)%pot%set(1)%gal21%BO2 = rvalues(2)
1732
1733 CALL section_vals_val_get(gal21_section, "C", i_rep_section=isec, &
1734 r_val=nonbonded%pot(start + isec)%pot%set(1)%gal21%c)
1735
1736 CALL section_vals_val_get(gal21_section, "AH", i_rep_section=isec, r_vals=rvalues)
1737 nonbonded%pot(start + isec)%pot%set(1)%gal21%AH1 = rvalues(1)
1738 nonbonded%pot(start + isec)%pot%set(1)%gal21%AH2 = rvalues(2)
1739
1740 CALL section_vals_val_get(gal21_section, "BH", i_rep_section=isec, r_vals=rvalues)
1741 nonbonded%pot(start + isec)%pot%set(1)%gal21%BH1 = rvalues(1)
1742 nonbonded%pot(start + isec)%pot%set(1)%gal21%BH2 = rvalues(2)
1743
1744 NULLIFY (list)
1745 subsection => section_vals_get_subs_vals(section, "GCN", i_rep_section=isec)
1746 CALL section_vals_val_get(subsection, "_DEFAULT_KEYWORD_", n_rep_val=nval)
1747 ALLOCATE (nonbonded%pot(start + isec)%pot%set(1)%gal21%gcn(nval))
1748 CALL section_vals_list_get(subsection, "_DEFAULT_KEYWORD_", list=list)
1749 DO iatom = 1, nval
1750 ! we use only the first default_string_length characters of each line
1751 is_ok = cp_sll_val_next(list, val)
1752 CALL val_get(val, r_val=rval)
1753 ! assign values
1754 nonbonded%pot(start + isec)%pot%set(1)%gal21%gcn(iatom) = rval
1755 END DO
1756
1757 CALL section_vals_val_get(gal21_section, "Fit_express", i_rep_section=isec, &
1758 l_val=nonbonded%pot(start + isec)%pot%set(1)%gal21%express)
1759
1760 ! ! In case it is defined override the standard specification of RCUT
1761 CALL section_vals_val_get(gal21_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1762 IF (n_rep == 1) THEN
1763 CALL section_vals_val_get(gal21_section, "RCUT", i_rep_section=isec, r_val=rcut)
1764 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1765 nonbonded%pot(start + isec)%pot%set(1)%gal21%rcutsq = rcut**2
1766 END IF
1767 END DO
1768 END SUBROUTINE read_gal21_section
1769
1770! **************************************************************************************************
1771!> \brief Reads the siepmann section
1772!> \param nonbonded ...
1773!> \param section ...
1774!> \param start ...
1775!> \param siepmann_section ...
1776!> \author Dorothea Golze
1777! **************************************************************************************************
1778 SUBROUTINE read_siepmann_section(nonbonded, section, start, siepmann_section)
1779 TYPE(pair_potential_p_type), POINTER :: nonbonded
1780 TYPE(section_vals_type), POINTER :: section
1781 INTEGER, INTENT(IN) :: start
1782 TYPE(section_vals_type), POINTER :: siepmann_section
1783
1784 CHARACTER(LEN=default_string_length), &
1785 DIMENSION(:), POINTER :: atm_names
1786 INTEGER :: isec, n_items, n_rep
1787 REAL(kind=dp) :: rcut
1788
1789 CALL section_vals_get(section, n_repetition=n_items)
1790 DO isec = 1, n_items
1791 CALL cite_reference(siepmann1995)
1792 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1793
1794 nonbonded%pot(start + isec)%pot%type = siepmann_type
1795 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1796 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1797 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1798 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1799
1800 CALL section_vals_val_get(siepmann_section, "B", i_rep_section=isec, &
1801 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%B)
1802 CALL section_vals_val_get(siepmann_section, "D", i_rep_section=isec, &
1803 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%D)
1804 CALL section_vals_val_get(siepmann_section, "E", i_rep_section=isec, &
1805 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%E)
1806 CALL section_vals_val_get(siepmann_section, "F", i_rep_section=isec, &
1807 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%F)
1808 CALL section_vals_val_get(siepmann_section, "beta", i_rep_section=isec, &
1809 r_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%beta)
1810 CALL section_vals_val_get(siepmann_section, "ALLOW_OH_FORMATION", i_rep_section=isec, &
1811 l_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%allow_oh_formation)
1812 CALL section_vals_val_get(siepmann_section, "ALLOW_H3O_FORMATION", i_rep_section=isec, &
1813 l_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%allow_h3o_formation)
1814 CALL section_vals_val_get(siepmann_section, "ALLOW_O_FORMATION", i_rep_section=isec, &
1815 l_val=nonbonded%pot(start + isec)%pot%set(1)%siepmann%allow_o_formation)
1816
1817 ! ! In case it is defined override the standard specification of RCUT
1818 CALL section_vals_val_get(siepmann_section, "RCUT", i_rep_section=isec, n_rep_val=n_rep)
1819 IF (n_rep == 1) THEN
1820 CALL section_vals_val_get(siepmann_section, "RCUT", i_rep_section=isec, r_val=rcut)
1821 nonbonded%pot(start + isec)%pot%rcutsq = rcut**2
1822 nonbonded%pot(start + isec)%pot%set(1)%siepmann%rcutsq = rcut**2
1823 END IF
1824 END DO
1825 END SUBROUTINE read_siepmann_section
1826
1827! **************************************************************************************************
1828!> \brief Reads the Buckingham plus Morse potential section
1829!> \param nonbonded ...
1830!> \param section ...
1831!> \param start ...
1832!> \author MI
1833! **************************************************************************************************
1834 SUBROUTINE read_bm_section(nonbonded, section, start)
1835 TYPE(pair_potential_p_type), POINTER :: nonbonded
1836 TYPE(section_vals_type), POINTER :: section
1837 INTEGER, INTENT(IN) :: start
1838
1839 CHARACTER(LEN=default_string_length), &
1840 DIMENSION(:), POINTER :: atm_names
1841 INTEGER :: isec, n_items, n_rep
1842 REAL(kind=dp) :: a1, a2, b1, b2, beta, c, d, f0, r0, rcut
1843
1844 CALL section_vals_get(section, n_repetition=n_items)
1845 DO isec = 1, n_items
1846 CALL cite_reference(yamada2000)
1847 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1848 CALL section_vals_val_get(section, "F0", i_rep_section=isec, r_val=f0)
1849 CALL section_vals_val_get(section, "A1", i_rep_section=isec, r_val=a1)
1850 CALL section_vals_val_get(section, "A2", i_rep_section=isec, r_val=a2)
1851 CALL section_vals_val_get(section, "B1", i_rep_section=isec, r_val=b1)
1852 CALL section_vals_val_get(section, "B2", i_rep_section=isec, r_val=b2)
1853 CALL section_vals_val_get(section, "C", i_rep_section=isec, r_val=c)
1854 CALL section_vals_val_get(section, "D", i_rep_section=isec, r_val=d)
1855 CALL section_vals_val_get(section, "R0", i_rep_section=isec, r_val=r0)
1856 CALL section_vals_val_get(section, "Beta", i_rep_section=isec, r_val=beta)
1857 CALL section_vals_val_get(section, "RCUT", i_rep_section=isec, r_val=rcut)
1858
1859 nonbonded%pot(start + isec)%pot%type = bm_type
1860 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1861 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1862 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1863 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1864 nonbonded%pot(start + isec)%pot%set(1)%buckmo%f0 = f0
1865 nonbonded%pot(start + isec)%pot%set(1)%buckmo%a1 = a1
1866 nonbonded%pot(start + isec)%pot%set(1)%buckmo%a2 = a2
1867 nonbonded%pot(start + isec)%pot%set(1)%buckmo%b1 = b1
1868 nonbonded%pot(start + isec)%pot%set(1)%buckmo%b2 = b2
1869 nonbonded%pot(start + isec)%pot%set(1)%buckmo%c = c
1870 nonbonded%pot(start + isec)%pot%set(1)%buckmo%d = d
1871 nonbonded%pot(start + isec)%pot%set(1)%buckmo%r0 = r0
1872 nonbonded%pot(start + isec)%pot%set(1)%buckmo%beta = beta
1873 nonbonded%pot(start + isec)%pot%rcutsq = rcut*rcut
1874 !
1875 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep)
1876 IF (n_rep == 1) CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, &
1877 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmin)
1878 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep)
1879 IF (n_rep == 1) CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, &
1880 r_val=nonbonded%pot(start + isec)%pot%set(1)%rmax)
1881 END DO
1882 END SUBROUTINE read_bm_section
1883
1884! **************************************************************************************************
1885!> \brief Reads the TABPOT section
1886!> \param nonbonded ...
1887!> \param section ...
1888!> \param start ...
1889!> \param para_env ...
1890!> \param mm_section ...
1891!> \author Alex Mironenko, Da Teng
1892! **************************************************************************************************
1893 SUBROUTINE read_tabpot_section(nonbonded, section, start, para_env, mm_section)
1894 TYPE(pair_potential_p_type), POINTER :: nonbonded
1895 TYPE(section_vals_type), POINTER :: section
1896 INTEGER, INTENT(IN) :: start
1897 TYPE(mp_para_env_type), POINTER :: para_env
1898 TYPE(section_vals_type), POINTER :: mm_section
1899
1900 CHARACTER(LEN=default_string_length), &
1901 DIMENSION(:), POINTER :: atm_names
1902 INTEGER :: isec, n_items
1903
1904 CALL section_vals_get(section, n_repetition=n_items)
1905 DO isec = 1, n_items
1906 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
1907 nonbonded%pot(start + isec)%pot%type = tab_type
1908 nonbonded%pot(start + isec)%pot%at1 = atm_names(1)
1909 nonbonded%pot(start + isec)%pot%at2 = atm_names(2)
1910 CALL uppercase(nonbonded%pot(start + isec)%pot%at1)
1911 CALL uppercase(nonbonded%pot(start + isec)%pot%at2)
1912 CALL section_vals_val_get(section, "PARM_FILE_NAME", i_rep_section=isec, &
1913 c_val=nonbonded%pot(start + isec)%pot%set(1)%tab%tabpot_file_name)
1914 CALL read_tabpot_data(nonbonded%pot(start + isec)%pot%set(1)%tab, para_env, mm_section)
1915 nonbonded%pot(start + isec)%pot%set(1)%tab%index = isec
1916 END DO
1917 END SUBROUTINE read_tabpot_section
1918
1919! **************************************************************************************************
1920!> \brief Reads the CHARGE section
1921!> \param charge_atm ...
1922!> \param charge ...
1923!> \param section ...
1924!> \param start ...
1925!> \author teo
1926! **************************************************************************************************
1927 SUBROUTINE read_chrg_section(charge_atm, charge, section, start)
1928 CHARACTER(LEN=default_string_length), &
1929 DIMENSION(:), POINTER :: charge_atm
1930 REAL(kind=dp), DIMENSION(:), POINTER :: charge
1931 TYPE(section_vals_type), POINTER :: section
1932 INTEGER, INTENT(IN) :: start
1933
1934 CHARACTER(LEN=default_string_length) :: atm_name
1935 INTEGER :: isec, n_items
1936
1937 CALL section_vals_get(section, n_repetition=n_items)
1938 DO isec = 1, n_items
1939 CALL section_vals_val_get(section, "ATOM", i_rep_section=isec, c_val=atm_name)
1940 charge_atm(start + isec) = atm_name
1941 CALL uppercase(charge_atm(start + isec))
1942 CALL section_vals_val_get(section, "CHARGE", i_rep_section=isec, r_val=charge(start + isec))
1943 END DO
1944 END SUBROUTINE read_chrg_section
1945
1946! **************************************************************************************************
1947!> \brief Reads the POLARIZABILITY section
1948!> \param apol_atm ...
1949!> \param apol ...
1950!> \param damping_list ...
1951!> \param section ...
1952!> \param start ...
1953!> \author Marcel Baer
1954! **************************************************************************************************
1955 SUBROUTINE read_apol_section(apol_atm, apol, damping_list, section, &
1956 start)
1957 CHARACTER(LEN=default_string_length), &
1958 DIMENSION(:), POINTER :: apol_atm
1959 REAL(kind=dp), DIMENSION(:), POINTER :: apol
1960 TYPE(damping_info_type), DIMENSION(:), POINTER :: damping_list
1961 TYPE(section_vals_type), POINTER :: section
1962 INTEGER, INTENT(IN) :: start
1963
1964 CHARACTER(LEN=default_string_length) :: atm_name
1965 INTEGER :: isec, isec_damp, n_damp, n_items, &
1966 start_damp, tmp_damp
1967 TYPE(section_vals_type), POINTER :: tmp_section
1968
1969 CALL section_vals_get(section, n_repetition=n_items)
1970 NULLIFY (tmp_section)
1971 n_damp = 0
1972! *** Counts number of DIPOLE%DAMPING sections ****
1973 DO isec = 1, n_items
1974 tmp_section => section_vals_get_subs_vals(section, "DAMPING", &
1975 i_rep_section=isec)
1976 CALL section_vals_get(tmp_section, n_repetition=tmp_damp)
1977 n_damp = n_damp + tmp_damp
1978
1979 END DO
1980
1981 IF (n_damp > 0) THEN
1982 ALLOCATE (damping_list(1:n_damp))
1983 END IF
1984
1985! *** Reads DIPOLE sections *****
1986 start_damp = 0
1987 DO isec = 1, n_items
1988 CALL section_vals_val_get(section, "ATOM", i_rep_section=isec, c_val=atm_name)
1989 apol_atm(start + isec) = atm_name
1990 CALL uppercase(apol_atm(start + isec))
1991 CALL section_vals_val_get(section, "APOL", i_rep_section=isec, r_val=apol(start + isec))
1992
1993 tmp_section => section_vals_get_subs_vals(section, "DAMPING", &
1994 i_rep_section=isec)
1995 CALL section_vals_get(tmp_section, n_repetition=tmp_damp)
1996 DO isec_damp = 1, tmp_damp
1997 damping_list(start_damp + isec_damp)%atm_name1 = apol_atm(start + isec)
1998 CALL section_vals_val_get(tmp_section, "ATOM", i_rep_section=isec_damp, &
1999 c_val=atm_name)
2000 damping_list(start_damp + isec_damp)%atm_name2 = atm_name
2001 CALL uppercase(damping_list(start_damp + isec_damp)%atm_name2)
2002 CALL section_vals_val_get(tmp_section, "TYPE", i_rep_section=isec_damp, &
2003 c_val=atm_name)
2004 damping_list(start_damp + isec_damp)%dtype = atm_name
2005 CALL uppercase(damping_list(start_damp + isec_damp)%dtype)
2006
2007 CALL section_vals_val_get(tmp_section, "ORDER", i_rep_section=isec_damp, &
2008 i_val=damping_list(start_damp + isec_damp)%order)
2009 CALL section_vals_val_get(tmp_section, "BIJ", i_rep_section=isec_damp, &
2010 r_val=damping_list(start_damp + isec_damp)%bij)
2011 CALL section_vals_val_get(tmp_section, "CIJ", i_rep_section=isec_damp, &
2012 r_val=damping_list(start_damp + isec_damp)%cij)
2013 END DO
2014 start_damp = start_damp + tmp_damp
2015
2016 END DO
2017
2018 END SUBROUTINE read_apol_section
2019
2020! **************************************************************************************************
2021!> \brief Reads the QUADRUPOLE POLARIZABILITY section
2022!> \param cpol_atm ...
2023!> \param cpol ...
2024!> \param section ...
2025!> \param start ...
2026!> \author Marcel Baer
2027! **************************************************************************************************
2028 SUBROUTINE read_cpol_section(cpol_atm, cpol, section, start)
2029 CHARACTER(LEN=default_string_length), &
2030 DIMENSION(:), POINTER :: cpol_atm
2031 REAL(kind=dp), DIMENSION(:), POINTER :: cpol
2032 TYPE(section_vals_type), POINTER :: section
2033 INTEGER, INTENT(IN) :: start
2034
2035 CHARACTER(LEN=default_string_length) :: atm_name
2036 INTEGER :: isec, n_items
2037
2038 CALL section_vals_get(section, n_repetition=n_items)
2039 DO isec = 1, n_items
2040 CALL section_vals_val_get(section, "ATOM", i_rep_section=isec, c_val=atm_name)
2041 cpol_atm(start + isec) = atm_name
2042 CALL uppercase(cpol_atm(start + isec))
2043 CALL section_vals_val_get(section, "CPOL", i_rep_section=isec, r_val=cpol(start + isec))
2044 END DO
2045 END SUBROUTINE read_cpol_section
2046
2047! **************************************************************************************************
2048!> \brief Reads the SHELL section
2049!> \param shell_list ...
2050!> \param section ...
2051!> \param start ...
2052!> \author Marcella Iannuzzi
2053! **************************************************************************************************
2054 SUBROUTINE read_shell_section(shell_list, section, start)
2055
2056 TYPE(shell_p_type), DIMENSION(:), POINTER :: shell_list
2057 TYPE(section_vals_type), POINTER :: section
2058 INTEGER, INTENT(IN) :: start
2059
2060 CHARACTER(LEN=default_string_length) :: atm_name
2061 INTEGER :: i_rep, n_rep
2062 REAL(dp) :: ccharge, cutoff, k, maxdist, mfrac, &
2063 scharge
2064
2065 CALL section_vals_get(section, n_repetition=n_rep)
2066
2067 DO i_rep = 1, n_rep
2068 CALL section_vals_val_get(section, "_SECTION_PARAMETERS_", &
2069 c_val=atm_name, i_rep_section=i_rep)
2070 CALL uppercase(atm_name)
2071 shell_list(start + i_rep)%atm_name = atm_name
2072 CALL section_vals_val_get(section, "CORE_CHARGE", i_rep_section=i_rep, r_val=ccharge)
2073 shell_list(start + i_rep)%shell%charge_core = ccharge
2074 CALL section_vals_val_get(section, "SHELL_CHARGE", i_rep_section=i_rep, r_val=scharge)
2075 shell_list(start + i_rep)%shell%charge_shell = scharge
2076 CALL section_vals_val_get(section, "MASS_FRACTION", i_rep_section=i_rep, r_val=mfrac)
2077 shell_list(start + i_rep)%shell%massfrac = mfrac
2078 CALL section_vals_val_get(section, "K2_SPRING", i_rep_section=i_rep, r_val=k)
2079 IF (k < 0.0_dp) THEN
2080 CALL cp_abort(__location__, &
2081 "An invalid value was specified for the force constant k2 of the core-shell "// &
2082 "spring potential")
2083 END IF
2084 shell_list(start + i_rep)%shell%k2_spring = k
2085 CALL section_vals_val_get(section, "K4_SPRING", i_rep_section=i_rep, r_val=k)
2086 IF (k < 0.0_dp) THEN
2087 CALL cp_abort(__location__, &
2088 "An invalid value was specified for the force constant k4 of the core-shell "// &
2089 "spring potential")
2090 END IF
2091 shell_list(start + i_rep)%shell%k4_spring = k
2092 CALL section_vals_val_get(section, "MAX_DISTANCE", i_rep_section=i_rep, r_val=maxdist)
2093 shell_list(start + i_rep)%shell%max_dist = maxdist
2094 CALL section_vals_val_get(section, "SHELL_CUTOFF", i_rep_section=i_rep, r_val=cutoff)
2095 shell_list(start + i_rep)%shell%shell_cutoff = cutoff
2096 END DO
2097
2098 END SUBROUTINE read_shell_section
2099
2100! **************************************************************************************************
2101!> \brief Reads the BONDS section
2102!> \param bond_kind ...
2103!> \param bond_a ...
2104!> \param bond_b ...
2105!> \param bond_k ...
2106!> \param bond_r0 ...
2107!> \param bond_cs ...
2108!> \param section ...
2109!> \param start ...
2110!> \author teo
2111! **************************************************************************************************
2112 SUBROUTINE read_bonds_section(bond_kind, bond_a, bond_b, bond_k, bond_r0, bond_cs, section, start)
2113 INTEGER, DIMENSION(:), POINTER :: bond_kind
2114 CHARACTER(LEN=default_string_length), &
2115 DIMENSION(:), POINTER :: bond_a, bond_b
2116 REAL(kind=dp), DIMENSION(:, :), POINTER :: bond_k
2117 REAL(kind=dp), DIMENSION(:), POINTER :: bond_r0, bond_cs
2118 TYPE(section_vals_type), POINTER :: section
2119 INTEGER, INTENT(IN) :: start
2120
2121 CHARACTER(LEN=default_string_length), &
2122 DIMENSION(:), POINTER :: atm_names
2123 INTEGER :: isec, k, n_items
2124 REAL(kind=dp), DIMENSION(:), POINTER :: kvals
2125
2126 NULLIFY (kvals, atm_names)
2127 CALL section_vals_get(section, n_repetition=n_items)
2128 DO isec = 1, n_items
2129 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=bond_kind(start + isec))
2130 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2131 bond_a(start + isec) = atm_names(1)
2132 bond_b(start + isec) = atm_names(2)
2133 CALL uppercase(bond_a(start + isec))
2134 CALL uppercase(bond_b(start + isec))
2135 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_vals=kvals)
2136 cpassert(SIZE(kvals) <= 3)
2137 bond_k(:, start + isec) = 0.0_dp
2138 DO k = 1, SIZE(kvals)
2139 bond_k(k, start + isec) = kvals(k)
2140 END DO
2141 CALL section_vals_val_get(section, "R0", i_rep_section=isec, r_val=bond_r0(start + isec))
2142 CALL section_vals_val_get(section, "CS", i_rep_section=isec, r_val=bond_cs(start + isec))
2143 END DO
2144 END SUBROUTINE read_bonds_section
2145
2146! **************************************************************************************************
2147!> \brief Reads the BENDS section
2148!> \param bend_kind ...
2149!> \param bend_a ...
2150!> \param bend_b ...
2151!> \param bend_c ...
2152!> \param bend_k ...
2153!> \param bend_theta0 ...
2154!> \param bend_cb ...
2155!> \param bend_r012 ...
2156!> \param bend_r032 ...
2157!> \param bend_kbs12 ...
2158!> \param bend_kbs32 ...
2159!> \param bend_kss ...
2160!> \param bend_legendre ...
2161!> \param section ...
2162!> \param start ...
2163!> \author teo
2164! **************************************************************************************************
2165 SUBROUTINE read_bends_section(bend_kind, bend_a, bend_b, bend_c, bend_k, bend_theta0, bend_cb, &
2166 bend_r012, bend_r032, bend_kbs12, bend_kbs32, bend_kss, bend_legendre, &
2167 section, start)
2168 INTEGER, DIMENSION(:), POINTER :: bend_kind
2169 CHARACTER(LEN=default_string_length), &
2170 DIMENSION(:), POINTER :: bend_a, bend_b, bend_c
2171 REAL(kind=dp), DIMENSION(:), POINTER :: bend_k, bend_theta0, bend_cb, bend_r012, &
2172 bend_r032, bend_kbs12, bend_kbs32, &
2173 bend_kss
2174 TYPE(legendre_data_type), DIMENSION(:), POINTER :: bend_legendre
2175 TYPE(section_vals_type), POINTER :: section
2176 INTEGER, INTENT(IN) :: start
2177
2178 CHARACTER(LEN=default_string_length), &
2179 DIMENSION(:), POINTER :: atm_names
2180 INTEGER :: isec, k, n_items, n_rep
2181 REAL(kind=dp), DIMENSION(:), POINTER :: kvals, r_values
2182
2183 NULLIFY (kvals, atm_names)
2184 CALL section_vals_get(section, n_repetition=n_items)
2185 bend_legendre%order = 0
2186 DO isec = 1, n_items
2187 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=bend_kind(start + isec))
2188 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2189 bend_a(start + isec) = atm_names(1)
2190 bend_b(start + isec) = atm_names(2)
2191 bend_c(start + isec) = atm_names(3)
2192 CALL uppercase(bend_a(start + isec))
2193 CALL uppercase(bend_b(start + isec))
2194 CALL uppercase(bend_c(start + isec))
2195 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_vals=kvals)
2196 cpassert(SIZE(kvals) == 1)
2197 bend_k(start + isec) = kvals(1)
2198 CALL section_vals_val_get(section, "THETA0", i_rep_section=isec, r_val=bend_theta0(start + isec))
2199 CALL section_vals_val_get(section, "CB", i_rep_section=isec, r_val=bend_cb(start + isec))
2200 CALL section_vals_val_get(section, "R012", i_rep_section=isec, r_val=bend_r012(start + isec))
2201 CALL section_vals_val_get(section, "R032", i_rep_section=isec, r_val=bend_r032(start + isec))
2202 CALL section_vals_val_get(section, "KBS12", i_rep_section=isec, r_val=bend_kbs12(start + isec))
2203 CALL section_vals_val_get(section, "KBS32", i_rep_section=isec, r_val=bend_kbs32(start + isec))
2204 CALL section_vals_val_get(section, "KSS", i_rep_section=isec, r_val=bend_kss(start + isec))
2205 ! get legendre based data
2206 CALL section_vals_val_get(section, "LEGENDRE", i_rep_section=isec, n_rep_val=n_rep)
2207 DO k = 1, n_rep
2208 CALL section_vals_val_get(section, "LEGENDRE", i_rep_val=k, r_vals=r_values, i_rep_section=isec)
2209 bend_legendre(start + isec)%order = SIZE(r_values)
2210 IF (ASSOCIATED(bend_legendre(start + isec)%coeffs)) THEN
2211 DEALLOCATE (bend_legendre(start + isec)%coeffs)
2212 END IF
2213 ALLOCATE (bend_legendre(start + isec)%coeffs(bend_legendre(start + isec)%order))
2214 bend_legendre(start + isec)%coeffs = r_values
2215 END DO
2216 END DO
2217 END SUBROUTINE read_bends_section
2218
2219! **************************************************************************************************
2220!> \brief ...
2221!> \param ub_kind ...
2222!> \param ub_a ...
2223!> \param ub_b ...
2224!> \param ub_c ...
2225!> \param ub_k ...
2226!> \param ub_r0 ...
2227!> \param section ...
2228!> \param start ...
2229! **************************************************************************************************
2230 SUBROUTINE read_ubs_section(ub_kind, ub_a, ub_b, ub_c, ub_k, ub_r0, section, start)
2231 INTEGER, DIMENSION(:), POINTER :: ub_kind
2232 CHARACTER(LEN=default_string_length), &
2233 DIMENSION(:), POINTER :: ub_a, ub_b, ub_c
2234 REAL(kind=dp), DIMENSION(:, :), POINTER :: ub_k
2235 REAL(kind=dp), DIMENSION(:), POINTER :: ub_r0
2236 TYPE(section_vals_type), POINTER :: section
2237 INTEGER, INTENT(IN) :: start
2238
2239 CHARACTER(LEN=default_string_length), &
2240 DIMENSION(:), POINTER :: atm_names
2241 INTEGER :: isec, k, n_items
2242 LOGICAL :: explicit
2243 REAL(kind=dp), DIMENSION(:), POINTER :: kvals
2244 TYPE(section_vals_type), POINTER :: subsection
2245
2246 NULLIFY (atm_names)
2247 CALL section_vals_get(section, n_repetition=n_items)
2248 DO isec = 1, n_items
2249 subsection => section_vals_get_subs_vals(section, "UB", i_rep_section=isec)
2250 CALL section_vals_get(subsection, explicit=explicit)
2251 IF (explicit) THEN
2252 CALL section_vals_val_get(subsection, "KIND", i_val=ub_kind(start + isec))
2253 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2254 ub_a(start + isec) = atm_names(1)
2255 ub_b(start + isec) = atm_names(2)
2256 ub_c(start + isec) = atm_names(3)
2257 CALL uppercase(ub_a(start + isec))
2258 CALL uppercase(ub_b(start + isec))
2259 CALL uppercase(ub_c(start + isec))
2260 CALL section_vals_val_get(subsection, "K", r_vals=kvals)
2261 cpassert(SIZE(kvals) <= 3)
2262 ub_k(:, start + isec) = 0.0_dp
2263 DO k = 1, SIZE(kvals)
2264 ub_k(k, start + isec) = kvals(k)
2265 END DO
2266 CALL section_vals_val_get(subsection, "R0", r_val=ub_r0(start + isec))
2267 END IF
2268 END DO
2269 END SUBROUTINE read_ubs_section
2270
2271! **************************************************************************************************
2272!> \brief Reads the TORSIONS section
2273!> \param torsion_kind ...
2274!> \param torsion_a ...
2275!> \param torsion_b ...
2276!> \param torsion_c ...
2277!> \param torsion_d ...
2278!> \param torsion_k ...
2279!> \param torsion_phi0 ...
2280!> \param torsion_m ...
2281!> \param section ...
2282!> \param start ...
2283!> \author teo
2284! **************************************************************************************************
2285 SUBROUTINE read_torsions_section(torsion_kind, torsion_a, torsion_b, torsion_c, torsion_d, torsion_k, &
2286 torsion_phi0, torsion_m, section, start)
2287 INTEGER, DIMENSION(:), POINTER :: torsion_kind
2288 CHARACTER(LEN=default_string_length), &
2289 DIMENSION(:), POINTER :: torsion_a, torsion_b, torsion_c, &
2290 torsion_d
2291 REAL(kind=dp), DIMENSION(:), POINTER :: torsion_k, torsion_phi0
2292 INTEGER, DIMENSION(:), POINTER :: torsion_m
2293 TYPE(section_vals_type), POINTER :: section
2294 INTEGER, INTENT(IN) :: start
2295
2296 CHARACTER(LEN=default_string_length), &
2297 DIMENSION(:), POINTER :: atm_names
2298 INTEGER :: isec, n_items
2299
2300 NULLIFY (atm_names)
2301 CALL section_vals_get(section, n_repetition=n_items)
2302 DO isec = 1, n_items
2303 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=torsion_kind(start + isec))
2304 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2305 torsion_a(start + isec) = atm_names(1)
2306 torsion_b(start + isec) = atm_names(2)
2307 torsion_c(start + isec) = atm_names(3)
2308 torsion_d(start + isec) = atm_names(4)
2309 CALL uppercase(torsion_a(start + isec))
2310 CALL uppercase(torsion_b(start + isec))
2311 CALL uppercase(torsion_c(start + isec))
2312 CALL uppercase(torsion_d(start + isec))
2313 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=torsion_k(start + isec))
2314 CALL section_vals_val_get(section, "PHI0", i_rep_section=isec, r_val=torsion_phi0(start + isec))
2315 CALL section_vals_val_get(section, "M", i_rep_section=isec, i_val=torsion_m(start + isec))
2316 ! Modify parameterisation for OPLS case
2317 IF (torsion_kind(start + isec) .EQ. do_ff_opls) THEN
2318 IF (torsion_phi0(start + isec) .NE. 0.0_dp) THEN
2319 CALL cp_warn(__location__, "PHI0 parameter was non-zero "// &
2320 "for an OPLS-type TORSION. It will be ignored.")
2321 END IF
2322 IF (modulo(torsion_m(start + isec), 2) .EQ. 0) THEN
2323 ! For even M, negate the cosine using a Pi phase factor
2324 torsion_phi0(start + isec) = pi
2325 END IF
2326 ! the K parameter appears as K/2 in the OPLS parameterisation
2327 torsion_k(start + isec) = torsion_k(start + isec)*0.5_dp
2328 END IF
2329 END DO
2330 END SUBROUTINE read_torsions_section
2331
2332! **************************************************************************************************
2333!> \brief Reads the IMPROPER section
2334!> \param impr_kind ...
2335!> \param impr_a ...
2336!> \param impr_b ...
2337!> \param impr_c ...
2338!> \param impr_d ...
2339!> \param impr_k ...
2340!> \param impr_phi0 ...
2341!> \param section ...
2342!> \param start ...
2343!> \author louis vanduyfhuys
2344! **************************************************************************************************
2345 SUBROUTINE read_improper_section(impr_kind, impr_a, impr_b, impr_c, impr_d, impr_k, &
2346 impr_phi0, section, start)
2347 INTEGER, DIMENSION(:), POINTER :: impr_kind
2348 CHARACTER(LEN=default_string_length), &
2349 DIMENSION(:), POINTER :: impr_a, impr_b, impr_c, impr_d
2350 REAL(kind=dp), DIMENSION(:), POINTER :: impr_k, impr_phi0
2351 TYPE(section_vals_type), POINTER :: section
2352 INTEGER, INTENT(IN) :: start
2353
2354 CHARACTER(LEN=default_string_length), &
2355 DIMENSION(:), POINTER :: atm_names
2356 INTEGER :: isec, n_items
2357
2358 NULLIFY (atm_names)
2359 CALL section_vals_get(section, n_repetition=n_items)
2360 DO isec = 1, n_items
2361 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=impr_kind(start + isec))
2362 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2363 impr_a(start + isec) = atm_names(1)
2364 impr_b(start + isec) = atm_names(2)
2365 impr_c(start + isec) = atm_names(3)
2366 impr_d(start + isec) = atm_names(4)
2367 CALL uppercase(impr_a(start + isec))
2368 CALL uppercase(impr_b(start + isec))
2369 CALL uppercase(impr_c(start + isec))
2370 CALL uppercase(impr_d(start + isec))
2371 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=impr_k(start + isec))
2372 CALL section_vals_val_get(section, "PHI0", i_rep_section=isec, r_val=impr_phi0(start + isec))
2373 END DO
2374 END SUBROUTINE read_improper_section
2375
2376! **************************************************************************************************
2377!> \brief Reads the OPBEND section
2378!> \param opbend_kind ...
2379!> \param opbend_a ...
2380!> \param opbend_b ...
2381!> \param opbend_c ...
2382!> \param opbend_d ...
2383!> \param opbend_k ...
2384!> \param opbend_phi0 ...
2385!> \param section ...
2386!> \param start ...
2387!> \author louis vanduyfhuys
2388! **************************************************************************************************
2389 SUBROUTINE read_opbend_section(opbend_kind, opbend_a, opbend_b, opbend_c, opbend_d, opbend_k, &
2390 opbend_phi0, section, start)
2391 INTEGER, DIMENSION(:), POINTER :: opbend_kind
2392 CHARACTER(LEN=default_string_length), &
2393 DIMENSION(:), POINTER :: opbend_a, opbend_b, opbend_c, opbend_d
2394 REAL(kind=dp), DIMENSION(:), POINTER :: opbend_k, opbend_phi0
2395 TYPE(section_vals_type), POINTER :: section
2396 INTEGER, INTENT(IN) :: start
2397
2398 CHARACTER(LEN=default_string_length), &
2399 DIMENSION(:), POINTER :: atm_names
2400 INTEGER :: isec, n_items
2401
2402 NULLIFY (atm_names)
2403 CALL section_vals_get(section, n_repetition=n_items)
2404 DO isec = 1, n_items
2405 CALL section_vals_val_get(section, "KIND", i_rep_section=isec, i_val=opbend_kind(start + isec))
2406 CALL section_vals_val_get(section, "ATOMS", i_rep_section=isec, c_vals=atm_names)
2407 opbend_a(start + isec) = atm_names(1)
2408 opbend_b(start + isec) = atm_names(2)
2409 opbend_c(start + isec) = atm_names(3)
2410 opbend_d(start + isec) = atm_names(4)
2411 CALL uppercase(opbend_a(start + isec))
2412 CALL uppercase(opbend_b(start + isec))
2413 CALL uppercase(opbend_c(start + isec))
2414 CALL uppercase(opbend_d(start + isec))
2415 CALL section_vals_val_get(section, "K", i_rep_section=isec, r_val=opbend_k(start + isec))
2416 CALL section_vals_val_get(section, "PHI0", i_rep_section=isec, r_val=opbend_phi0(start + isec))
2417 END DO
2418 END SUBROUTINE read_opbend_section
2419
2420! **************************************************************************************************
2421!> \brief Reads the force_field input section
2422!> \param ff_type ...
2423!> \param para_env ...
2424!> \param mm_section ...
2425!> \par History
2426!> JGH (30.11.2001) : moved determination of setup variables to
2427!> molecule_input
2428!> \author CJM
2429! **************************************************************************************************
2430 SUBROUTINE read_force_field_section(ff_type, para_env, mm_section)
2431 TYPE(force_field_type), INTENT(INOUT) :: ff_type
2432 TYPE(mp_para_env_type), POINTER :: para_env
2433 TYPE(section_vals_type), POINTER :: mm_section
2434
2435 TYPE(section_vals_type), POINTER :: ff_section
2436
2437 NULLIFY (ff_section)
2438 ff_section => section_vals_get_subs_vals(mm_section, "FORCEFIELD")
2439 CALL read_force_field_section1(ff_section, mm_section, ff_type, para_env)
2440 END SUBROUTINE read_force_field_section
2441
2442! **************************************************************************************************
2443!> \brief reads EAM potential from library
2444!> \param eam ...
2445!> \param para_env ...
2446!> \param mm_section ...
2447! **************************************************************************************************
2448 SUBROUTINE read_eam_data(eam, para_env, mm_section)
2449 TYPE(eam_pot_type), POINTER :: eam
2450 TYPE(mp_para_env_type), POINTER :: para_env
2451 TYPE(section_vals_type), POINTER :: mm_section
2452
2453 CHARACTER(len=*), PARAMETER :: routinen = 'read_eam_data'
2454
2455 INTEGER :: handle, i, iw
2456 TYPE(cp_logger_type), POINTER :: logger
2457 TYPE(cp_parser_type) :: parser
2458
2459 CALL timeset(routinen, handle)
2460 NULLIFY (logger)
2461 logger => cp_get_default_logger()
2462 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%FF_INFO", &
2463 extension=".mmLog")
2464 IF (iw > 0) WRITE (iw, *) "Reading EAM data from: ", trim(eam%eam_file_name)
2465 CALL parser_create(parser, trim(eam%eam_file_name), para_env=para_env)
2466
2467 CALL parser_get_next_line(parser, 1)
2468 IF (iw > 0) WRITE (iw, *) "Title: ", parser%input_line
2469
2470 CALL parser_get_next_line(parser, 2)
2471 READ (parser%input_line, *) eam%drar, eam%drhoar, eam%acutal, eam%npoints
2472 eam%drar = cp_unit_to_cp2k(eam%drar, "angstrom")
2473 eam%acutal = cp_unit_to_cp2k(eam%acutal, "angstrom")
2474 ! Relocating arrays with the right size
2475 CALL reallocate(eam%rho, 1, eam%npoints)
2476 CALL reallocate(eam%rhop, 1, eam%npoints)
2477 CALL reallocate(eam%rval, 1, eam%npoints)
2478 CALL reallocate(eam%rhoval, 1, eam%npoints)
2479 CALL reallocate(eam%phi, 1, eam%npoints)
2480 CALL reallocate(eam%phip, 1, eam%npoints)
2481 CALL reallocate(eam%frho, 1, eam%npoints)
2482 CALL reallocate(eam%frhop, 1, eam%npoints)
2483 ! Reading density and derivative of density (with respect to r)
2484 DO i = 1, eam%npoints
2485 CALL parser_get_next_line(parser, 1)
2486 READ (parser%input_line, *) eam%rho(i), eam%rhop(i)
2487 eam%rhop(i) = cp_unit_to_cp2k(eam%rhop(i), "angstrom^-1")
2488 eam%rval(i) = real(i - 1, kind=dp)*eam%drar
2489 eam%rhoval(i) = real(i - 1, kind=dp)*eam%drhoar
2490 END DO
2491 ! Reading pair potential PHI and its derivative (with respect to r)
2492 DO i = 1, eam%npoints
2493 CALL parser_get_next_line(parser, 1)
2494 READ (parser%input_line, *) eam%phi(i), eam%phip(i)
2495 eam%phi(i) = cp_unit_to_cp2k(eam%phi(i), "eV")
2496 eam%phip(i) = cp_unit_to_cp2k(eam%phip(i), "eV*angstrom^-1")
2497 END DO
2498 ! Reading embedded function and its derivative (with respect to density)
2499 DO i = 1, eam%npoints
2500 CALL parser_get_next_line(parser, 1)
2501 READ (parser%input_line, *) eam%frho(i), eam%frhop(i)
2502 eam%frho(i) = cp_unit_to_cp2k(eam%frho(i), "eV")
2503 eam%frhop(i) = cp_unit_to_cp2k(eam%frhop(i), "eV")
2504 END DO
2505
2506 IF (iw > 0) WRITE (iw, *) "Finished EAM data"
2507 CALL parser_release(parser)
2508 CALL cp_print_key_finished_output(iw, logger, mm_section, "PRINT%FF_INFO")
2509 CALL timestop(handle)
2510
2511 END SUBROUTINE read_eam_data
2512
2513! **************************************************************************************************
2514!> \brief reads NequIP potential from .pth file
2515!> \param nequip ...
2516!> \author Gabriele Tocci
2517! **************************************************************************************************
2518 SUBROUTINE read_nequip_data(nequip)
2519 TYPE(nequip_pot_type) :: nequip
2520
2521 CHARACTER(len=*), PARAMETER :: routinen = 'read_nequip_data'
2522 CHARACTER(LEN=1), PARAMETER :: delimiter = ' '
2523
2524 CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:) :: tokenized_string
2525 CHARACTER(LEN=default_path_length) :: allow_tf32_str, cutoff_str, &
2526 default_dtype, model_dtype, types_str
2527 INTEGER :: handle
2528 LOGICAL :: allow_tf32, found
2529
2530 CALL timeset(routinen, handle)
2531
2532 INQUIRE (file=nequip%nequip_file_name, exist=found)
2533 IF (.NOT. found) THEN
2534 CALL cp_abort(__location__, &
2535 "Nequip model file <"//trim(nequip%nequip_file_name)// &
2536 "> not found.")
2537 END IF
2538
2539 nequip%nequip_version = torch_model_read_metadata(nequip%nequip_file_name, "nequip_version")
2540 cutoff_str = torch_model_read_metadata(nequip%nequip_file_name, "r_max")
2541 types_str = torch_model_read_metadata(nequip%nequip_file_name, "type_names")
2542 CALL tokenize_string(trim(types_str), delimiter, tokenized_string)
2543
2544 IF (ALLOCATED(nequip%type_names_torch)) THEN
2545 DEALLOCATE (nequip%type_names_torch)
2546 END IF
2547 ALLOCATE (nequip%type_names_torch(SIZE(tokenized_string)))
2548
2549 nequip%type_names_torch(:) = tokenized_string(:)
2550
2551 READ (cutoff_str, *) nequip%rcutsq
2552 nequip%rcutsq = cp_unit_to_cp2k(nequip%rcutsq, nequip%unit_coords)
2553 nequip%rcutsq = nequip%rcutsq*nequip%rcutsq
2554 nequip%unit_coords_val = cp_unit_to_cp2k(nequip%unit_coords_val, nequip%unit_coords)
2555 nequip%unit_forces_val = cp_unit_to_cp2k(nequip%unit_forces_val, nequip%unit_forces)
2556 nequip%unit_energy_val = cp_unit_to_cp2k(nequip%unit_energy_val, nequip%unit_energy)
2557 nequip%unit_cell_val = cp_unit_to_cp2k(nequip%unit_cell_val, nequip%unit_cell)
2558
2559 default_dtype = torch_model_read_metadata(nequip%nequip_file_name, "default_dtype")
2560 model_dtype = torch_model_read_metadata(nequip%nequip_file_name, "model_dtype")
2561 IF (trim(default_dtype) == "float32" .AND. trim(model_dtype) == "float32") THEN
2562 nequip%do_nequip_sp = .true.
2563 ELSE IF (trim(default_dtype) == "float64" .AND. trim(model_dtype) == "float64") THEN
2564 nequip%do_nequip_sp = .false.
2565 ELSE
2566 CALL cp_abort(__location__, &
2567 "Both default_dtype and model_dtype should be either float32 or float64. Currently, default_dtype is <"// &
2568 trim(default_dtype)//"> and model_dtype is <"//trim(model_dtype)//">.")
2569 END IF
2570
2571 allow_tf32_str = torch_model_read_metadata(nequip%nequip_file_name, "allow_tf32")
2572 allow_tf32 = (trim(allow_tf32_str) == "1")
2573 IF (trim(allow_tf32_str) /= "1" .AND. trim(allow_tf32_str) /= "0") THEN
2574 CALL cp_abort(__location__, &
2575 "The value for allow_tf32 <"//trim(allow_tf32_str)// &
2576 "> is not supported. Check the .yaml and .pth files.")
2577 END IF
2578 CALL torch_allow_tf32(allow_tf32)
2579
2580 CALL timestop(handle)
2581 END SUBROUTINE read_nequip_data
2582
2583! **************************************************************************************************
2584!> \brief reads ALLEGRO potential from .pth file
2585!> \param allegro ...
2586!> \author Gabriele Tocci
2587! **************************************************************************************************
2588 SUBROUTINE read_allegro_data(allegro)
2589 TYPE(allegro_pot_type) :: allegro
2590
2591 CHARACTER(len=*), PARAMETER :: routinen = 'read_allegro_data'
2592 CHARACTER(LEN=1), PARAMETER :: delimiter = ' '
2593
2594 CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:) :: tokenized_string
2595 CHARACTER(LEN=default_path_length) :: allow_tf32_str, cutoff_str, &
2596 default_dtype, model_dtype, types_str
2597 INTEGER :: handle
2598 LOGICAL :: allow_tf32, found
2599
2600 CALL timeset(routinen, handle)
2601
2602 INQUIRE (file=allegro%allegro_file_name, exist=found)
2603 IF (.NOT. found) THEN
2604 CALL cp_abort(__location__, &
2605 "Allegro model file <"//trim(allegro%allegro_file_name)// &
2606 "> not found.")
2607 END IF
2608
2609 allegro%nequip_version = torch_model_read_metadata(allegro%allegro_file_name, "nequip_version")
2610 IF (allegro%nequip_version == "") THEN
2611 CALL cp_abort(__location__, &
2612 "Allegro model file <"//trim(allegro%allegro_file_name)// &
2613 "> has not been deployed; did you forget to run `nequip-deploy`?")
2614 END IF
2615 cutoff_str = torch_model_read_metadata(allegro%allegro_file_name, "r_max")
2616 types_str = torch_model_read_metadata(allegro%allegro_file_name, "type_names")
2617 CALL tokenize_string(trim(types_str), delimiter, tokenized_string)
2618
2619 IF (ALLOCATED(allegro%type_names_torch)) THEN
2620 DEALLOCATE (allegro%type_names_torch)
2621 END IF
2622 ALLOCATE (allegro%type_names_torch(SIZE(tokenized_string)))
2623 allegro%type_names_torch(:) = tokenized_string(:)
2624
2625 READ (cutoff_str, *) allegro%rcutsq
2626 allegro%rcutsq = cp_unit_to_cp2k(allegro%rcutsq, allegro%unit_coords)
2627 allegro%rcutsq = allegro%rcutsq*allegro%rcutsq
2628 allegro%unit_coords_val = cp_unit_to_cp2k(allegro%unit_coords_val, allegro%unit_coords)
2629 allegro%unit_forces_val = cp_unit_to_cp2k(allegro%unit_forces_val, allegro%unit_forces)
2630 allegro%unit_energy_val = cp_unit_to_cp2k(allegro%unit_energy_val, allegro%unit_energy)
2631 allegro%unit_cell_val = cp_unit_to_cp2k(allegro%unit_cell_val, allegro%unit_cell)
2632
2633 default_dtype = torch_model_read_metadata(allegro%allegro_file_name, "default_dtype")
2634 model_dtype = torch_model_read_metadata(allegro%allegro_file_name, "model_dtype")
2635 IF (trim(default_dtype) == "float32" .AND. trim(model_dtype) == "float32") THEN
2636 allegro%do_allegro_sp = .true.
2637 ELSE IF (trim(default_dtype) == "float64" .AND. trim(model_dtype) == "float64") THEN
2638 allegro%do_allegro_sp = .false.
2639 ELSE
2640 CALL cp_abort(__location__, &
2641 "Both default_dtype and model_dtype should be either float32 or float64. Currently, default_dtype is <"// &
2642 trim(default_dtype)//"> and model_dtype is <"//trim(model_dtype)//">.")
2643 END IF
2644
2645 allow_tf32_str = torch_model_read_metadata(allegro%allegro_file_name, "allow_tf32")
2646 allow_tf32 = (trim(allow_tf32_str) == "1")
2647 IF (trim(allow_tf32_str) /= "1" .AND. trim(allow_tf32_str) /= "0") THEN
2648 CALL cp_abort(__location__, &
2649 "The value for allow_tf32 <"//trim(allow_tf32_str)// &
2650 "> is not supported. Check the .yaml and .pth files.")
2651 END IF
2652 CALL torch_allow_tf32(allow_tf32)
2653
2654 CALL timestop(handle)
2655 END SUBROUTINE read_allegro_data
2656
2657! **************************************************************************************************
2658!> \brief returns tokenized string of kinds from .pth file
2659!> \param element ...
2660!> \param delimiter ...
2661!> \param tokenized_array ...
2662!> \author Maria Bilichenko
2663! **************************************************************************************************
2664 SUBROUTINE tokenize_string(element, delimiter, tokenized_array)
2665 CHARACTER(LEN=*), INTENT(IN) :: element
2666 CHARACTER(LEN=1), INTENT(IN) :: delimiter
2667 CHARACTER(LEN=100), ALLOCATABLE, DIMENSION(:), &
2668 INTENT(OUT) :: tokenized_array
2669
2670 CHARACTER(LEN=100) :: temp_kinds
2671 INTEGER :: end_pos, i, num_elements, start
2672 LOGICAL, ALLOCATABLE, DIMENSION(:) :: delim_positions
2673
2674 ! Find positions of delimiter within element
2675 ALLOCATE (delim_positions(len(element)))
2676 delim_positions = .false.
2677
2678 DO i = 1, len(element)
2679 IF (element(i:i) == delimiter) delim_positions(i) = .true.
2680 END DO
2681
2682 num_elements = count(delim_positions) + 1
2683
2684 ALLOCATE (tokenized_array(num_elements))
2685
2686 start = 1
2687 DO i = 1, num_elements
2688 IF (len(element) < 3 .AND. count(delim_positions) == 0) THEN ! if there is 1 kind only and it has one or two
2689 !characters (C or Cl) the end_pos will be the index of the last character (1 or 2)
2690 end_pos = len(element)
2691 ELSE ! else, the end_pos is determined by the index of the space - 1
2692 end_pos = find_end_pos(start, delim_positions)
2693 END IF
2694 temp_kinds = element(start:end_pos)
2695 IF (trim(temp_kinds) /= '') THEN
2696 tokenized_array(i) = temp_kinds
2697 END IF
2698 start = end_pos + 2
2699 END DO
2700 DEALLOCATE (delim_positions)
2701 END SUBROUTINE tokenize_string
2702
2703! **************************************************************************************************
2704!> \brief finds the position of the atom by the spacing
2705!> \param start ...
2706!> \param delim_positions ...
2707!> \return ...
2708!> \author Maria Bilichenko
2709! **************************************************************************************************
2710 INTEGER FUNCTION find_end_pos(start, delim_positions)
2711 INTEGER, INTENT(IN) :: start
2712 LOGICAL, DIMENSION(:), INTENT(IN) :: delim_positions
2713
2714 INTEGER :: end_pos, i
2715
2716 end_pos = start
2717 DO i = start, SIZE(delim_positions)
2718 IF (delim_positions(i)) THEN
2719 end_pos = i - 1
2720 EXIT
2721 END IF
2722 END DO
2723
2724 find_end_pos = end_pos
2725 END FUNCTION find_end_pos
2726
2727! **************************************************************************************************
2728!> \brief checks if all the ATOMS from *.inp file are available in *.pth file
2729!> \param cp2k_inp_atom_types ...
2730!> \param torch_atom_types ...
2731!> \author Maria Bilichenko
2732! **************************************************************************************************
2733 SUBROUTINE check_cp2k_atom_names_in_torch(cp2k_inp_atom_types, torch_atom_types)
2734 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: cp2k_inp_atom_types, torch_atom_types
2735
2736 INTEGER :: i, j
2737 LOGICAL :: found
2738
2739 DO i = 1, SIZE(cp2k_inp_atom_types)
2740 found = .false.
2741 DO j = 1, SIZE(torch_atom_types)
2742 IF (trim(cp2k_inp_atom_types(i)) == trim(torch_atom_types(j))) THEN
2743 found = .true.
2744 EXIT
2745 END IF
2746 END DO
2747 IF (.NOT. found) THEN
2748 CALL cp_abort(__location__, &
2749 "Atom "//trim(cp2k_inp_atom_types(i))// &
2750 " is defined in the CP2K input file but is missing in the torch model file")
2751 END IF
2752 END DO
2753 END SUBROUTINE check_cp2k_atom_names_in_torch
2754
2755! **************************************************************************************************
2756!> \brief reads TABPOT potential from file
2757!> \param tab ...
2758!> \param para_env ...
2759!> \param mm_section ...
2760!> \author Da Teng, Alex Mironenko
2761! **************************************************************************************************
2762 SUBROUTINE read_tabpot_data(tab, para_env, mm_section)
2763 TYPE(tab_pot_type), POINTER :: tab
2764 TYPE(mp_para_env_type), POINTER :: para_env
2765 TYPE(section_vals_type), POINTER :: mm_section
2766
2767 CHARACTER(len=*), PARAMETER :: routinen = 'read_tabpot_data'
2768
2769 CHARACTER :: d1, d2
2770 INTEGER :: d, handle, i, iw
2771 TYPE(cp_logger_type), POINTER :: logger
2772 TYPE(cp_parser_type) :: parser
2773
2774 CALL timeset(routinen, handle)
2775 NULLIFY (logger)
2776 logger => cp_get_default_logger()
2777 iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%FF_INFO", &
2778 extension=".mmLog")
2779 IF (iw > 0) WRITE (iw, *) "Reading TABPOT data from: ", trim(tab%tabpot_file_name)
2780 CALL parser_create(parser, trim(tab%tabpot_file_name), para_env=para_env)
2781 CALL parser_get_next_line(parser, 1)
2782 IF (iw > 0) WRITE (iw, *) "Title: ", parser%input_line
2783 CALL parser_get_next_line(parser, 1)
2784
2785 ! example format: N 1000 R 1.00 20.0
2786 ! Assume the data is evenly spaced
2787 READ (parser%input_line, *) d1, tab%npoints, d2, tab%dr, tab%rcut
2788
2789 ! Relocating arrays with the right size
2790 CALL reallocate(tab%r, 1, tab%npoints)
2791 CALL reallocate(tab%e, 1, tab%npoints)
2792 CALL reallocate(tab%f, 1, tab%npoints)
2793
2794 ! Reading r, e, f
2795 DO i = 1, tab%npoints
2796 CALL parser_get_next_line(parser, 1)
2797 READ (parser%input_line, *) d, tab%r(i), tab%e(i), tab%f(i)
2798 tab%r(i) = cp_unit_to_cp2k(tab%r(i), "angstrom")
2799 tab%e(i) = cp_unit_to_cp2k(tab%e(i), "kcalmol")
2800 tab%f(i) = cp_unit_to_cp2k(tab%f(i), "kcalmol*angstrom^-1")
2801 END DO
2802
2803 tab%dr = tab%r(2) - tab%r(1)
2804 tab%rcut = cp_unit_to_cp2k(tab%rcut, "angstrom")
2805
2806 IF (iw > 0) WRITE (iw, *) "Finished TABPOT data"
2807 CALL parser_release(parser)
2808 CALL cp_print_key_finished_output(iw, logger, mm_section, "PRINT%FF_INFO")
2809 CALL timestop(handle)
2810 END SUBROUTINE read_tabpot_data
2811END 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:70
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:518
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:1474
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:1150
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:1038
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:2431
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:1452
force_fields_input::read_wl_section
subroutine, public read_wl_section(nonbonded, section, start)
Reads the WILLIAMS section.
Definition force_fields_input.F:994
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:1928
force_fields_input::read_lj_section
subroutine, public read_lj_section(nonbonded, section, start)
Reads the LJ section.
Definition force_fields_input.F:951
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:1236
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::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::pair_potential_reallocate
subroutine, public pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, quip, 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:1136
pair_potential_types::quip_type
integer, parameter, public quip_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:92
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:93
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:94
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:1310
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:1229
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:763
pair_potential_types::allegro_pot_type
Definition pair_potential_types.F:215
pair_potential_types::eam_pot_type
Definition pair_potential_types.F:174
pair_potential_types::ft_pot_type
Definition pair_potential_types.F:143
pair_potential_types::ipbv_pot_type
Definition pair_potential_types.F:128
pair_potential_types::nequip_pot_type
Definition pair_potential_types.F:203
pair_potential_types::pair_potential_p_type
Definition pair_potential_types.F:423
pair_potential_types::tab_pot_type
Definition pair_potential_types.F:361
shell_potential_types::shell_p_type
Definition shell_potential_types.F:40