Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> cjm, Feb-20-2001 : added all the extended variables to
11 : !> system_type
12 : !> gt 23-09-2002 : major changes. Pointer part is allocated/deallocated
13 : !> and initialized here. Atomic coordinates can now be
14 : !> read also from &COORD section in the input file.
15 : !> If &COORD is not found, .dat file is read.
16 : !> If & coord is found and .NOT. 'INIT', parsing of the .dat
17 : !> is performed to get the proper coords/vel/eta variables
18 : !> CJM 31-7-03 : Major rewrite. No more atype
19 : ! **************************************************************************************************
20 : MODULE atoms_input
21 : USE atomic_kind_types, ONLY: atomic_kind_type,&
22 : get_atomic_kind
23 : USE cell_types, ONLY: cell_type,&
24 : pbc,&
25 : scaled_to_real
26 : USE cp_linked_list_input, ONLY: cp_sll_val_next,&
27 : cp_sll_val_type
28 : USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,&
29 : cp_to_string
30 : USE cp_parser_methods, ONLY: read_float_object
31 : USE cp_units, ONLY: cp_unit_to_cp2k
32 : USE input_section_types, ONLY: section_vals_get,&
33 : section_vals_get_subs_vals,&
34 : section_vals_list_get,&
35 : section_vals_remove_values,&
36 : section_vals_type,&
37 : section_vals_val_get
38 : USE input_val_types, ONLY: val_get,&
39 : val_type
40 : USE kinds, ONLY: default_string_length,&
41 : dp
42 : USE memory_utilities, ONLY: reallocate
43 : USE particle_types, ONLY: particle_type
44 : USE shell_potential_types, ONLY: shell_kind_type
45 : USE string_table, ONLY: id2str,&
46 : s2s,&
47 : str2id
48 : USE string_utilities, ONLY: uppercase
49 : USE topology_types, ONLY: atom_info_type,&
50 : topology_parameters_type
51 : #include "./base/base_uses.f90"
52 :
53 : IMPLICIT NONE
54 :
55 : PRIVATE
56 : PUBLIC :: read_atoms_input, read_shell_coord_input
57 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atoms_input'
58 :
59 : CONTAINS
60 :
61 : ! **************************************************************************************************
62 : !> \brief ...
63 : !> \param topology ...
64 : !> \param overwrite ...
65 : !> \param subsys_section ...
66 : !> \param save_mem ...
67 : !> \author CJM
68 : ! **************************************************************************************************
69 39401 : SUBROUTINE read_atoms_input(topology, overwrite, subsys_section, save_mem)
70 :
71 : TYPE(topology_parameters_type) :: topology
72 : LOGICAL, INTENT(IN), OPTIONAL :: overwrite
73 : TYPE(section_vals_type), POINTER :: subsys_section
74 : LOGICAL, INTENT(IN), OPTIONAL :: save_mem
75 :
76 : CHARACTER(len=*), PARAMETER :: routineN = 'read_atoms_input'
77 :
78 : CHARACTER(len=2*default_string_length) :: line_att
79 : CHARACTER(len=default_string_length) :: error_message, my_default_index, strtmp, &
80 : unit_str
81 : INTEGER :: default_id, end_c, handle, iatom, j, &
82 : natom, output_unit, start_c, wrd
83 : LOGICAL :: explicit, is_ok, my_overwrite, &
84 : my_save_mem, scaled_coordinates
85 : REAL(KIND=dp) :: r0(3), unit_conv
86 : TYPE(atom_info_type), POINTER :: atom_info
87 : TYPE(cell_type), POINTER :: cell
88 : TYPE(cp_sll_val_type), POINTER :: list
89 : TYPE(section_vals_type), POINTER :: coord_section
90 : TYPE(val_type), POINTER :: val
91 :
92 8926 : my_overwrite = .FALSE.
93 8926 : my_save_mem = .FALSE.
94 8926 : error_message = ""
95 8926 : output_unit = cp_logger_get_default_io_unit()
96 8926 : IF (PRESENT(overwrite)) my_overwrite = overwrite
97 8926 : IF (PRESENT(save_mem)) my_save_mem = save_mem
98 8926 : NULLIFY (coord_section)
99 8926 : coord_section => section_vals_get_subs_vals(subsys_section, "COORD")
100 8926 : CALL section_vals_get(coord_section, explicit=explicit)
101 8926 : IF (.NOT. explicit) RETURN
102 :
103 7183 : CALL timeset(routineN, handle)
104 : !-----------------------------------------------------------------------------
105 : !-----------------------------------------------------------------------------
106 : ! 1. get cell and topology%atom_info
107 : !-----------------------------------------------------------------------------
108 7183 : atom_info => topology%atom_info
109 7183 : cell => topology%cell_muc
110 7183 : CALL section_vals_val_get(coord_section, "UNIT", c_val=unit_str)
111 7183 : CALL section_vals_val_get(coord_section, "SCALED", l_val=scaled_coordinates)
112 7183 : unit_conv = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
113 :
114 : !-----------------------------------------------------------------------------
115 : !-----------------------------------------------------------------------------
116 : ! 2. Read in the coordinates from &COORD section in the input file
117 : !-----------------------------------------------------------------------------
118 : CALL section_vals_val_get(coord_section, "_DEFAULT_KEYWORD_", &
119 7183 : n_rep_val=natom)
120 7183 : topology%natoms = natom
121 7183 : IF (my_overwrite) THEN
122 126 : CPASSERT(SIZE(atom_info%r, 2) == natom)
123 : CALL cp_warn(__LOCATION__, &
124 : "Overwriting coordinates. Active coordinates read from &COORD section."// &
125 126 : " Active coordinates READ from &COORD section ")
126 126 : CALL section_vals_list_get(coord_section, "_DEFAULT_KEYWORD_", list=list)
127 22418 : DO iatom = 1, natom
128 22292 : is_ok = cp_sll_val_next(list, val)
129 22292 : CALL val_get(val, c_val=line_att)
130 : ! Read name and atomic coordinates
131 22292 : start_c = 1
132 111586 : DO wrd = 1, 4
133 314538 : DO j = start_c, LEN(line_att)
134 314538 : IF (line_att(j:j) /= ' ') THEN
135 : start_c = j
136 : EXIT
137 : END IF
138 : END DO
139 89168 : end_c = LEN(line_att) + 1
140 1659050 : DO j = start_c, LEN(line_att)
141 1659050 : IF (line_att(j:j) == ' ') THEN
142 : end_c = j
143 : EXIT
144 : END IF
145 : END DO
146 89168 : IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) &
147 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
148 89168 : IF (wrd == 1) THEN
149 22292 : atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1)))
150 : ELSE
151 66876 : READ (line_att(start_c:end_c - 1), *) atom_info%r(wrd - 1, iatom)
152 : END IF
153 111460 : start_c = end_c
154 : END DO
155 : END DO
156 : ELSE
157 : ! Element is assigned on the basis of the atm_name
158 7057 : topology%aa_element = .TRUE.
159 :
160 7057 : CALL reallocate(atom_info%id_molname, 1, natom)
161 7057 : CALL reallocate(atom_info%id_resname, 1, natom)
162 7057 : CALL reallocate(atom_info%resid, 1, natom)
163 7057 : CALL reallocate(atom_info%id_atmname, 1, natom)
164 7057 : CALL reallocate(atom_info%id_element, 1, natom)
165 7057 : CALL reallocate(atom_info%r, 1, 3, 1, natom)
166 7057 : CALL reallocate(atom_info%atm_mass, 1, natom)
167 7057 : CALL reallocate(atom_info%atm_charge, 1, natom)
168 :
169 7057 : CALL section_vals_list_get(coord_section, "_DEFAULT_KEYWORD_", list=list)
170 206795 : DO iatom = 1, natom
171 : ! we use only the first default_string_length characters of each line
172 199738 : is_ok = cp_sll_val_next(list, val)
173 199738 : CALL val_get(val, c_val=line_att)
174 199738 : default_id = str2id(s2s(""))
175 199738 : atom_info%id_molname(iatom) = default_id
176 199738 : atom_info%id_resname(iatom) = default_id
177 199738 : atom_info%resid(iatom) = 1
178 199738 : atom_info%id_atmname(iatom) = default_id
179 199738 : atom_info%id_element(iatom) = default_id
180 199738 : topology%molname_generated = .TRUE.
181 : ! Read name and atomic coordinates
182 199738 : start_c = 1
183 934788 : DO wrd = 1, 6
184 3363999 : DO j = start_c, LEN(line_att)
185 3363999 : IF (line_att(j:j) /= ' ') THEN
186 : start_c = j
187 : EXIT
188 : END IF
189 : END DO
190 928608 : end_c = LEN(line_att) + 1
191 8161077 : DO j = start_c, LEN(line_att)
192 8161077 : IF (line_att(j:j) == ' ') THEN
193 : end_c = j
194 : EXIT
195 : END IF
196 : END DO
197 928608 : IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) &
198 : CALL cp_abort(__LOCATION__, &
199 : "Incorrectly formatted input line for atom "// &
200 : TRIM(ADJUSTL(cp_to_string(iatom)))// &
201 : " found in COORD section. Input line: <"// &
202 0 : TRIM(line_att)//"> ")
203 199738 : SELECT CASE (wrd)
204 : CASE (1)
205 199738 : atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1)))
206 : CASE (2:4)
207 : CALL read_float_object(line_att(start_c:end_c - 1), &
208 599214 : atom_info%r(wrd - 1, iatom), error_message)
209 599214 : IF (LEN_TRIM(error_message) /= 0) &
210 : CALL cp_abort(__LOCATION__, &
211 : "Incorrectly formatted input line for atom "// &
212 : TRIM(ADJUSTL(cp_to_string(iatom)))// &
213 : " found in COORD section. "//TRIM(error_message)// &
214 0 : " Input line: <"//TRIM(line_att)//"> ")
215 : CASE (5)
216 101928 : READ (line_att(start_c:end_c - 1), *) strtmp
217 101928 : atom_info%id_molname(iatom) = str2id(strtmp)
218 101928 : atom_info%id_resname(iatom) = atom_info%id_molname(iatom)
219 101928 : topology%molname_generated = .FALSE.
220 : CASE (6)
221 27728 : READ (line_att(start_c:end_c - 1), *) strtmp
222 956336 : atom_info%id_resname(iatom) = str2id(strtmp)
223 : END SELECT
224 928608 : start_c = end_c
225 934788 : IF (start_c > LEN_TRIM(line_att)) EXIT
226 : END DO
227 199738 : IF (topology%molname_generated) THEN
228 : ! Use defaults, if no molname was specified
229 97810 : WRITE (my_default_index, '(I0)') iatom
230 97810 : atom_info%id_molname(iatom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(iatom)))//TRIM(my_default_index)))
231 97810 : atom_info%id_resname(iatom) = atom_info%id_molname(iatom)
232 : END IF
233 199738 : atom_info%id_element(iatom) = atom_info%id_atmname(iatom)
234 199738 : atom_info%atm_mass(iatom) = 0.0_dp
235 206795 : atom_info%atm_charge(iatom) = -HUGE(0.0_dp)
236 : END DO
237 : END IF
238 : !-----------------------------------------------------------------------------
239 : !-----------------------------------------------------------------------------
240 : ! 3. Convert coordinates into internal cp2k coordinates
241 : !-----------------------------------------------------------------------------
242 229213 : DO iatom = 1, natom
243 229213 : IF (scaled_coordinates) THEN
244 111464 : r0 = atom_info%r(:, iatom)
245 27866 : CALL scaled_to_real(atom_info%r(:, iatom), r0, cell)
246 : ELSE
247 776656 : atom_info%r(:, iatom) = atom_info%r(:, iatom)*unit_conv
248 : END IF
249 : END DO
250 7183 : IF (my_save_mem) CALL section_vals_remove_values(coord_section)
251 :
252 7183 : CALL timestop(handle)
253 : END SUBROUTINE read_atoms_input
254 :
255 : ! **************************************************************************************************
256 : !> \brief ...
257 : !> \param particle_set ...
258 : !> \param shell_particle_set ...
259 : !> \param cell ...
260 : !> \param subsys_section ...
261 : !> \param core_particle_set ...
262 : !> \param save_mem ...
263 : !> \author MI
264 : ! **************************************************************************************************
265 242 : SUBROUTINE read_shell_coord_input(particle_set, shell_particle_set, cell, &
266 : subsys_section, core_particle_set, save_mem)
267 :
268 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set
269 : TYPE(cell_type), POINTER :: cell
270 : TYPE(section_vals_type), POINTER :: subsys_section
271 : TYPE(particle_type), DIMENSION(:), OPTIONAL, &
272 : POINTER :: core_particle_set
273 : LOGICAL, INTENT(IN), OPTIONAL :: save_mem
274 :
275 : CHARACTER(len=*), PARAMETER :: routineN = 'read_shell_coord_input'
276 :
277 : CHARACTER(len=2*default_string_length) :: line_att
278 : CHARACTER(len=default_string_length) :: name_kind, unit_str
279 : CHARACTER(len=default_string_length), &
280 242 : ALLOCATABLE, DIMENSION(:) :: at_name, at_name_c
281 : INTEGER :: end_c, handle, ishell, j, nshell, &
282 : output_unit, sh_index, start_c, wrd
283 242 : INTEGER, ALLOCATABLE, DIMENSION(:) :: at_index, at_index_c
284 : LOGICAL :: core_scaled_coordinates, explicit, &
285 : is_ok, is_shell, my_save_mem, &
286 : shell_scaled_coordinates
287 : REAL(KIND=dp) :: dab, mass_com, rab(3), unit_conv_core, &
288 : unit_conv_shell
289 242 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: r, rc
290 : TYPE(atomic_kind_type), POINTER :: atomic_kind
291 : TYPE(cp_sll_val_type), POINTER :: list
292 : TYPE(section_vals_type), POINTER :: core_coord_section, shell_coord_section
293 : TYPE(shell_kind_type), POINTER :: shell
294 : TYPE(val_type), POINTER :: val
295 :
296 242 : my_save_mem = .FALSE.
297 242 : NULLIFY (atomic_kind, list, shell_coord_section, shell, val)
298 242 : output_unit = cp_logger_get_default_io_unit()
299 :
300 242 : IF (PRESENT(save_mem)) my_save_mem = save_mem
301 242 : NULLIFY (shell_coord_section, core_coord_section)
302 242 : shell_coord_section => section_vals_get_subs_vals(subsys_section, "SHELL_COORD")
303 242 : CALL section_vals_get(shell_coord_section, explicit=explicit)
304 242 : IF (.NOT. explicit) RETURN
305 :
306 44 : CALL timeset(routineN, handle)
307 44 : CPASSERT(ASSOCIATED(particle_set))
308 : !-----------------------------------------------------------------------------
309 : !-----------------------------------------------------------------------------
310 : ! 2. Read in the coordinates from &SHELL_COORD section in the input file
311 : !-----------------------------------------------------------------------------
312 44 : CALL section_vals_val_get(shell_coord_section, "UNIT", c_val=unit_str)
313 44 : CALL section_vals_val_get(shell_coord_section, "SCALED", l_val=shell_scaled_coordinates)
314 44 : unit_conv_shell = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
315 : CALL section_vals_val_get(shell_coord_section, "_DEFAULT_KEYWORD_", &
316 44 : n_rep_val=nshell)
317 :
318 44 : IF (ASSOCIATED(shell_particle_set)) THEN
319 44 : CPASSERT((SIZE(shell_particle_set, 1) == nshell))
320 308 : ALLOCATE (r(3, nshell), at_name(nshell), at_index(nshell))
321 : CALL cp_warn(__LOCATION__, &
322 : "Overwriting shell coordinates. "// &
323 44 : "Active coordinates READ from &SHELL_COORD section. ")
324 44 : CALL section_vals_list_get(shell_coord_section, "_DEFAULT_KEYWORD_", list=list)
325 4284 : DO ishell = 1, nshell
326 : ! we use only the first default_string_length characters of each line
327 4240 : is_ok = cp_sll_val_next(list, val)
328 4240 : CALL val_get(val, c_val=line_att)
329 4240 : start_c = 1
330 25484 : DO wrd = 1, 5
331 50558 : DO j = start_c, LEN(line_att)
332 50558 : IF (line_att(j:j) /= ' ') THEN
333 : start_c = j
334 : EXIT
335 : END IF
336 : END DO
337 21200 : end_c = LEN(line_att) + 1
338 327022 : DO j = start_c, LEN(line_att)
339 327022 : IF (line_att(j:j) == ' ') THEN
340 : end_c = j
341 : EXIT
342 : END IF
343 : END DO
344 21200 : IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) &
345 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
346 21200 : IF (wrd == 1) THEN
347 4240 : at_name(ishell) = line_att(start_c:end_c - 1)
348 4240 : CALL uppercase(at_name(ishell))
349 16960 : ELSE IF (wrd == 5) THEN
350 4240 : READ (line_att(start_c:end_c - 1), *) at_index(ishell)
351 : ELSE
352 12720 : READ (line_att(start_c:end_c - 1), *) r(wrd - 1, ishell)
353 : END IF
354 25440 : start_c = end_c
355 : END DO
356 : END DO
357 :
358 44 : IF (PRESENT(core_particle_set)) THEN
359 44 : CPASSERT(ASSOCIATED(core_particle_set))
360 44 : core_coord_section => section_vals_get_subs_vals(subsys_section, "CORE_COORD")
361 44 : CALL section_vals_get(core_coord_section, explicit=explicit)
362 44 : IF (explicit) THEN
363 44 : CALL section_vals_val_get(core_coord_section, "UNIT", c_val=unit_str)
364 44 : CALL section_vals_val_get(core_coord_section, "SCALED", l_val=core_scaled_coordinates)
365 44 : unit_conv_core = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
366 : CALL section_vals_val_get(core_coord_section, "_DEFAULT_KEYWORD_", &
367 44 : n_rep_val=nshell)
368 :
369 44 : CPASSERT((SIZE(core_particle_set, 1) == nshell))
370 308 : ALLOCATE (rc(3, nshell), at_name_c(nshell), at_index_c(nshell))
371 : CALL cp_warn(__LOCATION__, &
372 : "Overwriting cores coordinates. "// &
373 44 : "Active coordinates READ from &CORE_COORD section. ")
374 44 : CALL section_vals_list_get(core_coord_section, "_DEFAULT_KEYWORD_", list=list)
375 4284 : DO ishell = 1, nshell
376 : ! we use only the first default_string_length characters of each line
377 4240 : is_ok = cp_sll_val_next(list, val)
378 4240 : CALL val_get(val, c_val=line_att)
379 4240 : start_c = 1
380 25484 : DO wrd = 1, 5
381 50548 : DO j = start_c, LEN(line_att)
382 50548 : IF (line_att(j:j) /= ' ') THEN
383 : start_c = j
384 : EXIT
385 : END IF
386 : END DO
387 21200 : end_c = LEN(line_att) + 1
388 326746 : DO j = start_c, LEN(line_att)
389 326746 : IF (line_att(j:j) == ' ') THEN
390 : end_c = j
391 : EXIT
392 : END IF
393 : END DO
394 21200 : IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) &
395 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
396 21200 : IF (wrd == 1) THEN
397 4240 : at_name_c(ishell) = line_att(start_c:end_c - 1)
398 4240 : CALL uppercase(at_name_c(ishell))
399 16960 : ELSE IF (wrd == 5) THEN
400 4240 : READ (line_att(start_c:end_c - 1), *) at_index_c(ishell)
401 : ELSE
402 12720 : READ (line_att(start_c:end_c - 1), *) rc(wrd - 1, ishell)
403 : END IF
404 25440 : start_c = end_c
405 : END DO
406 : END DO
407 132 : IF (my_save_mem) CALL section_vals_remove_values(core_coord_section)
408 : END IF ! explicit
409 : END IF ! core_particle_set
410 :
411 : !-----------------------------------------------------------------------------
412 : ! 3. Check corrispondence and convert coordinates into internal cp2k coordinates
413 : !-----------------------------------------------------------------------------
414 4284 : DO ishell = 1, nshell
415 4240 : atomic_kind => particle_set(at_index(ishell))%atomic_kind
416 : CALL get_atomic_kind(atomic_kind=atomic_kind, &
417 4240 : name=name_kind, shell_active=is_shell, mass=mass_com, shell=shell)
418 4240 : CALL uppercase(name_kind)
419 8524 : IF ((TRIM(at_name(ishell)) == TRIM(name_kind)) .AND. is_shell) THEN
420 4240 : sh_index = particle_set(at_index(ishell))%shell_index
421 4240 : IF (shell_scaled_coordinates) THEN
422 0 : CALL scaled_to_real(r(:, ishell), shell_particle_set(sh_index)%r(:), cell)
423 : ELSE
424 16960 : shell_particle_set(sh_index)%r(:) = r(:, ishell)*unit_conv_shell
425 : END IF
426 4240 : shell_particle_set(sh_index)%atom_index = at_index(ishell)
427 :
428 4240 : IF (PRESENT(core_particle_set) .AND. .NOT. explicit) THEN
429 : core_particle_set(sh_index)%r(1) = (mass_com*particle_set(at_index(ishell))%r(1) - &
430 0 : shell%mass_shell*shell_particle_set(sh_index)%r(1))/shell%mass_core
431 : core_particle_set(sh_index)%r(2) = (mass_com*particle_set(at_index(ishell))%r(2) - &
432 0 : shell%mass_shell*shell_particle_set(sh_index)%r(2))/shell%mass_core
433 : core_particle_set(sh_index)%r(3) = (mass_com*particle_set(at_index(ishell))%r(3) - &
434 0 : shell%mass_shell*shell_particle_set(sh_index)%r(3))/shell%mass_core
435 0 : core_particle_set(sh_index)%atom_index = at_index(ishell)
436 0 : rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell)
437 4240 : ELSE IF (explicit) THEN
438 4240 : IF (core_scaled_coordinates) THEN
439 0 : CALL scaled_to_real(rc(:, ishell), core_particle_set(sh_index)%r(:), cell)
440 : ELSE
441 16960 : core_particle_set(sh_index)%r(:) = rc(:, ishell)*unit_conv_core
442 : END IF
443 4240 : core_particle_set(sh_index)%atom_index = at_index_c(ishell)
444 4240 : rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell)
445 4240 : CPASSERT(TRIM(at_name(ishell)) == TRIM(at_name_c(ishell)))
446 4240 : CPASSERT(at_index(ishell) == at_index_c(ishell))
447 : ELSE
448 0 : rab = pbc(shell_particle_set(sh_index)%r, particle_set(at_index(ishell))%r, cell)
449 : END IF
450 :
451 4240 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
452 4240 : IF (shell%max_dist > 0.0_dp .AND. shell%max_dist < dab) THEN
453 0 : IF (output_unit > 0) THEN
454 0 : WRITE (output_unit, *) "WARNING : shell and core for atom ", at_index(ishell), " seem to be too distant."
455 : END IF
456 : END IF
457 :
458 : ELSE
459 0 : CPABORT("shell coordinate assigned to the wrong atom. check the shell indexes in the input")
460 : END IF
461 : END DO
462 44 : DEALLOCATE (r, at_index, at_name)
463 44 : DEALLOCATE (rc, at_index_c, at_name_c)
464 :
465 : END IF
466 :
467 44 : IF (my_save_mem) CALL section_vals_remove_values(shell_coord_section)
468 :
469 44 : CALL timestop(handle)
470 :
471 : END SUBROUTINE read_shell_coord_input
472 :
473 : END MODULE atoms_input
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