Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> 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_transform_input_cartesian,&
24 : cell_type,&
25 : pbc,&
26 : scaled_to_real
27 : USE cp_linked_list_input, ONLY: cp_sll_val_next,&
28 : cp_sll_val_type
29 : USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,&
30 : cp_to_string
31 : USE cp_parser_methods, ONLY: read_float_object
32 : USE cp_units, ONLY: cp_unit_to_cp2k
33 : USE input_section_types, ONLY: section_vals_get,&
34 : section_vals_get_subs_vals,&
35 : section_vals_list_get,&
36 : section_vals_remove_values,&
37 : section_vals_type,&
38 : section_vals_val_get
39 : USE input_val_types, ONLY: val_get,&
40 : val_type
41 : USE kinds, ONLY: default_string_length,&
42 : dp
43 : USE memory_utilities, ONLY: reallocate
44 : USE particle_types, ONLY: particle_type
45 : USE shell_potential_types, ONLY: shell_kind_type
46 : USE string_table, ONLY: id2str,&
47 : s2s,&
48 : str2id
49 : USE string_utilities, ONLY: uppercase
50 : USE topology_types, ONLY: atom_info_type,&
51 : topology_parameters_type
52 : #include "./base/base_uses.f90"
53 :
54 : IMPLICIT NONE
55 :
56 : PRIVATE
57 : PUBLIC :: read_atoms_input, read_shell_coord_input
58 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atoms_input'
59 :
60 : CONTAINS
61 :
62 : ! **************************************************************************************************
63 : !> \brief ...
64 : !> \param topology ...
65 : !> \param overwrite ...
66 : !> \param subsys_section ...
67 : !> \param save_mem ...
68 : !> \author CJM
69 : ! **************************************************************************************************
70 47859 : SUBROUTINE read_atoms_input(topology, overwrite, subsys_section, save_mem)
71 :
72 : TYPE(topology_parameters_type) :: topology
73 : LOGICAL, INTENT(IN), OPTIONAL :: overwrite
74 : TYPE(section_vals_type), POINTER :: subsys_section
75 : LOGICAL, INTENT(IN), OPTIONAL :: save_mem
76 :
77 : CHARACTER(len=*), PARAMETER :: routineN = 'read_atoms_input'
78 :
79 : CHARACTER(len=2*default_string_length) :: line_att
80 : CHARACTER(len=default_string_length) :: error_message, my_default_index, strtmp, &
81 : unit_str
82 : INTEGER :: default_id, end_c, handle, iatom, j, &
83 : natom, output_unit, start_c, wrd
84 : LOGICAL :: explicit, is_ok, my_overwrite, &
85 : my_save_mem, scaled_coordinates
86 : REAL(KIND=dp) :: r0(3), unit_conv
87 : TYPE(atom_info_type), POINTER :: atom_info
88 : TYPE(cell_type), POINTER :: cell
89 : TYPE(cp_sll_val_type), POINTER :: list
90 : TYPE(section_vals_type), POINTER :: coord_section
91 : TYPE(val_type), POINTER :: val
92 :
93 10668 : my_overwrite = .FALSE.
94 10668 : my_save_mem = .FALSE.
95 10668 : error_message = ""
96 10668 : output_unit = cp_logger_get_default_io_unit()
97 10668 : IF (PRESENT(overwrite)) my_overwrite = overwrite
98 10668 : IF (PRESENT(save_mem)) my_save_mem = save_mem
99 10668 : NULLIFY (coord_section)
100 10668 : coord_section => section_vals_get_subs_vals(subsys_section, "COORD")
101 10668 : CALL section_vals_get(coord_section, explicit=explicit)
102 10668 : IF (.NOT. explicit) RETURN
103 :
104 8841 : CALL timeset(routineN, handle)
105 : !-----------------------------------------------------------------------------
106 : !-----------------------------------------------------------------------------
107 : ! 1. get cell and topology%atom_info
108 : !-----------------------------------------------------------------------------
109 8841 : atom_info => topology%atom_info
110 8841 : cell => topology%cell_muc
111 8841 : CALL section_vals_val_get(coord_section, "UNIT", c_val=unit_str)
112 8841 : CALL section_vals_val_get(coord_section, "SCALED", l_val=scaled_coordinates)
113 8841 : unit_conv = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
114 :
115 : !-----------------------------------------------------------------------------
116 : !-----------------------------------------------------------------------------
117 : ! 2. Read in the coordinates from &COORD section in the input file
118 : !-----------------------------------------------------------------------------
119 : CALL section_vals_val_get(coord_section, "_DEFAULT_KEYWORD_", &
120 8841 : n_rep_val=natom)
121 8841 : topology%natoms = natom
122 8841 : IF (my_overwrite) THEN
123 82 : CPASSERT(SIZE(atom_info%r, 2) == natom)
124 : CALL cp_warn(__LOCATION__, &
125 : "Overwriting coordinates. Active coordinates read from &COORD section."// &
126 82 : " Active coordinates READ from &COORD section ")
127 82 : CALL section_vals_list_get(coord_section, "_DEFAULT_KEYWORD_", list=list)
128 7114 : DO iatom = 1, natom
129 7032 : is_ok = cp_sll_val_next(list, val)
130 7032 : CALL val_get(val, c_val=line_att)
131 : ! Read name and atomic coordinates
132 7032 : start_c = 1
133 35242 : DO wrd = 1, 4
134 78238 : DO j = start_c, LEN(line_att)
135 78238 : IF (line_att(j:j) /= ' ') THEN
136 : start_c = j
137 : EXIT
138 : END IF
139 : END DO
140 28128 : end_c = LEN(line_att) + 1
141 506702 : DO j = start_c, LEN(line_att)
142 506702 : IF (line_att(j:j) == ' ') THEN
143 : end_c = j
144 : EXIT
145 : END IF
146 : END DO
147 28128 : IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) &
148 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
149 28128 : IF (wrd == 1) THEN
150 7032 : atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1)))
151 : ELSE
152 21096 : READ (line_att(start_c:end_c - 1), *) atom_info%r(wrd - 1, iatom)
153 : END IF
154 35160 : start_c = end_c
155 : END DO
156 : END DO
157 : ELSE
158 : ! Element is assigned on the basis of the atm_name
159 8759 : topology%aa_element = .TRUE.
160 :
161 8759 : CALL reallocate(atom_info%id_molname, 1, natom)
162 8759 : CALL reallocate(atom_info%id_resname, 1, natom)
163 8759 : CALL reallocate(atom_info%resid, 1, natom)
164 8759 : CALL reallocate(atom_info%id_atmname, 1, natom)
165 8759 : CALL reallocate(atom_info%id_element, 1, natom)
166 8759 : CALL reallocate(atom_info%r, 1, 3, 1, natom)
167 8759 : CALL reallocate(atom_info%atm_mass, 1, natom)
168 8759 : CALL reallocate(atom_info%atm_charge, 1, natom)
169 :
170 8759 : CALL section_vals_list_get(coord_section, "_DEFAULT_KEYWORD_", list=list)
171 228971 : DO iatom = 1, natom
172 : ! we use only the first default_string_length characters of each line
173 220212 : is_ok = cp_sll_val_next(list, val)
174 220212 : CALL val_get(val, c_val=line_att)
175 220212 : default_id = str2id(s2s(""))
176 220212 : atom_info%id_molname(iatom) = default_id
177 220212 : atom_info%id_resname(iatom) = default_id
178 220212 : atom_info%resid(iatom) = 1
179 220212 : atom_info%id_atmname(iatom) = default_id
180 220212 : atom_info%id_element(iatom) = default_id
181 220212 : topology%molname_generated = .TRUE.
182 : ! Read name and atomic coordinates
183 220212 : start_c = 1
184 1045304 : DO wrd = 1, 6
185 3755041 : DO j = start_c, LEN(line_att)
186 3755041 : IF (line_att(j:j) /= ' ') THEN
187 : start_c = j
188 : EXIT
189 : END IF
190 : END DO
191 1039124 : end_c = LEN(line_att) + 1
192 9608297 : DO j = start_c, LEN(line_att)
193 9608297 : IF (line_att(j:j) == ' ') THEN
194 : end_c = j
195 : EXIT
196 : END IF
197 : END DO
198 1039124 : IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) &
199 : CALL cp_abort(__LOCATION__, &
200 : "Incorrectly formatted input line for atom "// &
201 : TRIM(ADJUSTL(cp_to_string(iatom)))// &
202 : " found in COORD section. Input line: <"// &
203 0 : TRIM(line_att)//"> ")
204 220212 : SELECT CASE (wrd)
205 : CASE (1)
206 220212 : atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1)))
207 : CASE (2:4)
208 : CALL read_float_object(line_att(start_c:end_c - 1), &
209 660636 : atom_info%r(wrd - 1, iatom), error_message)
210 660636 : IF (LEN_TRIM(error_message) /= 0) &
211 : CALL cp_abort(__LOCATION__, &
212 : "Incorrectly formatted input line for atom "// &
213 : TRIM(ADJUSTL(cp_to_string(iatom)))// &
214 : " found in COORD section. "//TRIM(error_message)// &
215 0 : " Input line: <"//TRIM(line_att)//"> ")
216 : CASE (5)
217 116428 : READ (line_att(start_c:end_c - 1), *) strtmp
218 116428 : atom_info%id_molname(iatom) = str2id(strtmp)
219 116428 : atom_info%id_resname(iatom) = atom_info%id_molname(iatom)
220 116428 : topology%molname_generated = .FALSE.
221 : CASE (6)
222 41848 : READ (line_att(start_c:end_c - 1), *) strtmp
223 1080972 : atom_info%id_resname(iatom) = str2id(strtmp)
224 : END SELECT
225 1039124 : start_c = end_c
226 1045304 : IF (start_c > LEN_TRIM(line_att)) EXIT
227 : END DO
228 220212 : IF (topology%molname_generated) THEN
229 : ! Use defaults, if no molname was specified
230 103784 : WRITE (my_default_index, '(I0)') iatom
231 103784 : atom_info%id_molname(iatom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(iatom)))//TRIM(my_default_index)))
232 103784 : atom_info%id_resname(iatom) = atom_info%id_molname(iatom)
233 : END IF
234 220212 : atom_info%id_element(iatom) = atom_info%id_atmname(iatom)
235 220212 : atom_info%atm_mass(iatom) = 0.0_dp
236 228971 : atom_info%atm_charge(iatom) = -HUGE(0.0_dp)
237 : END DO
238 : END IF
239 : !-----------------------------------------------------------------------------
240 : !-----------------------------------------------------------------------------
241 : ! 3. Convert coordinates into internal cp2k coordinates
242 : !-----------------------------------------------------------------------------
243 236085 : DO iatom = 1, natom
244 236085 : IF (scaled_coordinates) THEN
245 116304 : r0 = atom_info%r(:, iatom)
246 29076 : CALL scaled_to_real(atom_info%r(:, iatom), r0, cell)
247 : ELSE
248 792672 : atom_info%r(:, iatom) = atom_info%r(:, iatom)*unit_conv
249 198168 : CALL cell_transform_input_cartesian(cell, atom_info%r(:, iatom))
250 : END IF
251 : END DO
252 8841 : IF (my_save_mem) CALL section_vals_remove_values(coord_section)
253 :
254 8841 : CALL timestop(handle)
255 : END SUBROUTINE read_atoms_input
256 :
257 : ! **************************************************************************************************
258 : !> \brief ...
259 : !> \param particle_set ...
260 : !> \param shell_particle_set ...
261 : !> \param cell ...
262 : !> \param subsys_section ...
263 : !> \param core_particle_set ...
264 : !> \param save_mem ...
265 : !> \author MI
266 : ! **************************************************************************************************
267 236 : SUBROUTINE read_shell_coord_input(particle_set, shell_particle_set, cell, &
268 : subsys_section, core_particle_set, save_mem)
269 :
270 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set
271 : TYPE(cell_type), POINTER :: cell
272 : TYPE(section_vals_type), POINTER :: subsys_section
273 : TYPE(particle_type), DIMENSION(:), OPTIONAL, &
274 : POINTER :: core_particle_set
275 : LOGICAL, INTENT(IN), OPTIONAL :: save_mem
276 :
277 : CHARACTER(len=*), PARAMETER :: routineN = 'read_shell_coord_input'
278 :
279 : CHARACTER(len=2*default_string_length) :: line_att
280 : CHARACTER(len=default_string_length) :: name_kind, unit_str
281 : CHARACTER(len=default_string_length), &
282 236 : ALLOCATABLE, DIMENSION(:) :: at_name, at_name_c
283 : INTEGER :: end_c, handle, ishell, j, nshell, &
284 : output_unit, sh_index, start_c, wrd
285 236 : INTEGER, ALLOCATABLE, DIMENSION(:) :: at_index, at_index_c
286 : LOGICAL :: core_scaled_coordinates, explicit, &
287 : is_ok, is_shell, my_save_mem, &
288 : shell_scaled_coordinates
289 : REAL(KIND=dp) :: dab, mass_com, rab(3), unit_conv_core, &
290 : unit_conv_shell
291 236 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: r, rc
292 : TYPE(atomic_kind_type), POINTER :: atomic_kind
293 : TYPE(cp_sll_val_type), POINTER :: list
294 : TYPE(section_vals_type), POINTER :: core_coord_section, shell_coord_section
295 : TYPE(shell_kind_type), POINTER :: shell
296 : TYPE(val_type), POINTER :: val
297 :
298 236 : my_save_mem = .FALSE.
299 236 : NULLIFY (atomic_kind, list, shell_coord_section, shell, val)
300 236 : output_unit = cp_logger_get_default_io_unit()
301 :
302 236 : IF (PRESENT(save_mem)) my_save_mem = save_mem
303 236 : NULLIFY (shell_coord_section, core_coord_section)
304 236 : shell_coord_section => section_vals_get_subs_vals(subsys_section, "SHELL_COORD")
305 236 : CALL section_vals_get(shell_coord_section, explicit=explicit)
306 236 : IF (.NOT. explicit) RETURN
307 :
308 44 : CALL timeset(routineN, handle)
309 44 : CPASSERT(ASSOCIATED(particle_set))
310 : !-----------------------------------------------------------------------------
311 : !-----------------------------------------------------------------------------
312 : ! 2. Read in the coordinates from &SHELL_COORD section in the input file
313 : !-----------------------------------------------------------------------------
314 44 : CALL section_vals_val_get(shell_coord_section, "UNIT", c_val=unit_str)
315 44 : CALL section_vals_val_get(shell_coord_section, "SCALED", l_val=shell_scaled_coordinates)
316 44 : unit_conv_shell = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
317 : CALL section_vals_val_get(shell_coord_section, "_DEFAULT_KEYWORD_", &
318 44 : n_rep_val=nshell)
319 :
320 44 : IF (ASSOCIATED(shell_particle_set)) THEN
321 44 : CPASSERT((SIZE(shell_particle_set, 1) == nshell))
322 308 : ALLOCATE (r(3, nshell), at_name(nshell), at_index(nshell))
323 : CALL cp_warn(__LOCATION__, &
324 : "Overwriting shell coordinates. "// &
325 44 : "Active coordinates READ from &SHELL_COORD section. ")
326 44 : CALL section_vals_list_get(shell_coord_section, "_DEFAULT_KEYWORD_", list=list)
327 4284 : DO ishell = 1, nshell
328 : ! we use only the first default_string_length characters of each line
329 4240 : is_ok = cp_sll_val_next(list, val)
330 4240 : CALL val_get(val, c_val=line_att)
331 4240 : start_c = 1
332 25484 : DO wrd = 1, 5
333 50558 : DO j = start_c, LEN(line_att)
334 50558 : IF (line_att(j:j) /= ' ') THEN
335 : start_c = j
336 : EXIT
337 : END IF
338 : END DO
339 21200 : end_c = LEN(line_att) + 1
340 327022 : DO j = start_c, LEN(line_att)
341 327022 : IF (line_att(j:j) == ' ') THEN
342 : end_c = j
343 : EXIT
344 : END IF
345 : END DO
346 21200 : IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) &
347 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
348 21200 : IF (wrd == 1) THEN
349 4240 : at_name(ishell) = line_att(start_c:end_c - 1)
350 4240 : CALL uppercase(at_name(ishell))
351 16960 : ELSE IF (wrd == 5) THEN
352 4240 : READ (line_att(start_c:end_c - 1), *) at_index(ishell)
353 : ELSE
354 12720 : READ (line_att(start_c:end_c - 1), *) r(wrd - 1, ishell)
355 : END IF
356 25440 : start_c = end_c
357 : END DO
358 : END DO
359 :
360 44 : IF (PRESENT(core_particle_set)) THEN
361 44 : CPASSERT(ASSOCIATED(core_particle_set))
362 44 : core_coord_section => section_vals_get_subs_vals(subsys_section, "CORE_COORD")
363 44 : CALL section_vals_get(core_coord_section, explicit=explicit)
364 44 : IF (explicit) THEN
365 44 : CALL section_vals_val_get(core_coord_section, "UNIT", c_val=unit_str)
366 44 : CALL section_vals_val_get(core_coord_section, "SCALED", l_val=core_scaled_coordinates)
367 44 : unit_conv_core = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
368 : CALL section_vals_val_get(core_coord_section, "_DEFAULT_KEYWORD_", &
369 44 : n_rep_val=nshell)
370 :
371 44 : CPASSERT((SIZE(core_particle_set, 1) == nshell))
372 308 : ALLOCATE (rc(3, nshell), at_name_c(nshell), at_index_c(nshell))
373 : CALL cp_warn(__LOCATION__, &
374 : "Overwriting cores coordinates. "// &
375 44 : "Active coordinates READ from &CORE_COORD section. ")
376 44 : CALL section_vals_list_get(core_coord_section, "_DEFAULT_KEYWORD_", list=list)
377 4284 : DO ishell = 1, nshell
378 : ! we use only the first default_string_length characters of each line
379 4240 : is_ok = cp_sll_val_next(list, val)
380 4240 : CALL val_get(val, c_val=line_att)
381 4240 : start_c = 1
382 25484 : DO wrd = 1, 5
383 50548 : DO j = start_c, LEN(line_att)
384 50548 : IF (line_att(j:j) /= ' ') THEN
385 : start_c = j
386 : EXIT
387 : END IF
388 : END DO
389 21200 : end_c = LEN(line_att) + 1
390 326746 : DO j = start_c, LEN(line_att)
391 326746 : IF (line_att(j:j) == ' ') THEN
392 : end_c = j
393 : EXIT
394 : END IF
395 : END DO
396 21200 : IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) &
397 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
398 21200 : IF (wrd == 1) THEN
399 4240 : at_name_c(ishell) = line_att(start_c:end_c - 1)
400 4240 : CALL uppercase(at_name_c(ishell))
401 16960 : ELSE IF (wrd == 5) THEN
402 4240 : READ (line_att(start_c:end_c - 1), *) at_index_c(ishell)
403 : ELSE
404 12720 : READ (line_att(start_c:end_c - 1), *) rc(wrd - 1, ishell)
405 : END IF
406 25440 : start_c = end_c
407 : END DO
408 : END DO
409 132 : IF (my_save_mem) CALL section_vals_remove_values(core_coord_section)
410 : END IF ! explicit
411 : END IF ! core_particle_set
412 :
413 : !-----------------------------------------------------------------------------
414 : ! 3. Check corrispondence and convert coordinates into internal cp2k coordinates
415 : !-----------------------------------------------------------------------------
416 4284 : DO ishell = 1, nshell
417 4240 : atomic_kind => particle_set(at_index(ishell))%atomic_kind
418 : CALL get_atomic_kind(atomic_kind=atomic_kind, &
419 4240 : name=name_kind, shell_active=is_shell, mass=mass_com, shell=shell)
420 4240 : CALL uppercase(name_kind)
421 8524 : IF ((TRIM(at_name(ishell)) == TRIM(name_kind)) .AND. is_shell) THEN
422 4240 : sh_index = particle_set(at_index(ishell))%shell_index
423 4240 : IF (shell_scaled_coordinates) THEN
424 0 : CALL scaled_to_real(shell_particle_set(sh_index)%r(:), r(:, ishell), cell)
425 : ELSE
426 16960 : shell_particle_set(sh_index)%r(:) = r(:, ishell)*unit_conv_shell
427 4240 : CALL cell_transform_input_cartesian(cell, shell_particle_set(sh_index)%r(:))
428 : END IF
429 4240 : shell_particle_set(sh_index)%atom_index = at_index(ishell)
430 :
431 4240 : IF (PRESENT(core_particle_set) .AND. .NOT. explicit) THEN
432 : core_particle_set(sh_index)%r(1) = (mass_com*particle_set(at_index(ishell))%r(1) - &
433 0 : shell%mass_shell*shell_particle_set(sh_index)%r(1))/shell%mass_core
434 : core_particle_set(sh_index)%r(2) = (mass_com*particle_set(at_index(ishell))%r(2) - &
435 0 : shell%mass_shell*shell_particle_set(sh_index)%r(2))/shell%mass_core
436 : core_particle_set(sh_index)%r(3) = (mass_com*particle_set(at_index(ishell))%r(3) - &
437 0 : shell%mass_shell*shell_particle_set(sh_index)%r(3))/shell%mass_core
438 0 : core_particle_set(sh_index)%atom_index = at_index(ishell)
439 0 : rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell)
440 4240 : ELSE IF (explicit) THEN
441 4240 : IF (core_scaled_coordinates) THEN
442 0 : CALL scaled_to_real(core_particle_set(sh_index)%r(:), rc(:, ishell), cell)
443 : ELSE
444 16960 : core_particle_set(sh_index)%r(:) = rc(:, ishell)*unit_conv_core
445 4240 : CALL cell_transform_input_cartesian(cell, core_particle_set(sh_index)%r(:))
446 : END IF
447 4240 : core_particle_set(sh_index)%atom_index = at_index_c(ishell)
448 4240 : rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell)
449 4240 : CPASSERT(TRIM(at_name(ishell)) == TRIM(at_name_c(ishell)))
450 4240 : CPASSERT(at_index(ishell) == at_index_c(ishell))
451 : ELSE
452 0 : rab = pbc(shell_particle_set(sh_index)%r, particle_set(at_index(ishell))%r, cell)
453 : END IF
454 :
455 4240 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
456 4240 : IF (shell%max_dist > 0.0_dp .AND. shell%max_dist < dab) THEN
457 0 : IF (output_unit > 0) THEN
458 0 : WRITE (output_unit, *) "WARNING : shell and core for atom ", at_index(ishell), " seem to be too distant."
459 : END IF
460 : END IF
461 :
462 : ELSE
463 0 : CPABORT("shell coordinate assigned to the wrong atom. check the shell indexes in the input")
464 : END IF
465 : END DO
466 44 : DEALLOCATE (r, at_index, at_name)
467 44 : DEALLOCATE (rc, at_index_c, at_name_c)
468 :
469 : END IF
470 :
471 44 : IF (my_save_mem) CALL section_vals_remove_values(shell_coord_section)
472 :
473 44 : CALL timestop(handle)
474 :
475 : END SUBROUTINE read_shell_coord_input
476 :
477 : END MODULE atoms_input
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