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 48955 : 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 10892 : my_overwrite = .FALSE.
94 10892 : my_save_mem = .FALSE.
95 10892 : error_message = ""
96 10892 : output_unit = cp_logger_get_default_io_unit()
97 10892 : IF (PRESENT(overwrite)) my_overwrite = overwrite
98 10892 : IF (PRESENT(save_mem)) my_save_mem = save_mem
99 10892 : NULLIFY (coord_section)
100 10892 : coord_section => section_vals_get_subs_vals(subsys_section, "COORD")
101 10892 : CALL section_vals_get(coord_section, explicit=explicit)
102 10892 : IF (.NOT. explicit) RETURN
103 :
104 9057 : CALL timeset(routineN, handle)
105 : !-----------------------------------------------------------------------------
106 : !-----------------------------------------------------------------------------
107 : ! 1. get cell and topology%atom_info
108 : !-----------------------------------------------------------------------------
109 9057 : atom_info => topology%atom_info
110 9057 : cell => topology%cell_muc
111 9057 : CALL section_vals_val_get(coord_section, "UNIT", c_val=unit_str)
112 9057 : CALL section_vals_val_get(coord_section, "SCALED", l_val=scaled_coordinates)
113 9057 : 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 9057 : n_rep_val=natom)
121 9057 : topology%natoms = natom
122 9057 : 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) THEN
148 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
149 : END IF
150 28128 : IF (wrd == 1) THEN
151 7032 : atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1)))
152 : ELSE
153 21096 : READ (line_att(start_c:end_c - 1), *) atom_info%r(wrd - 1, iatom)
154 : END IF
155 35160 : start_c = end_c
156 : END DO
157 : END DO
158 : ELSE
159 : ! Element is assigned on the basis of the atm_name
160 8975 : topology%aa_element = .TRUE.
161 :
162 8975 : CALL reallocate(atom_info%id_molname, 1, natom)
163 8975 : CALL reallocate(atom_info%id_resname, 1, natom)
164 8975 : CALL reallocate(atom_info%resid, 1, natom)
165 8975 : CALL reallocate(atom_info%id_atmname, 1, natom)
166 8975 : CALL reallocate(atom_info%id_element, 1, natom)
167 8975 : CALL reallocate(atom_info%r, 1, 3, 1, natom)
168 8975 : CALL reallocate(atom_info%atm_mass, 1, natom)
169 8975 : CALL reallocate(atom_info%atm_charge, 1, natom)
170 :
171 8975 : CALL section_vals_list_get(coord_section, "_DEFAULT_KEYWORD_", list=list)
172 230303 : DO iatom = 1, natom
173 : ! we use only the first default_string_length characters of each line
174 221328 : is_ok = cp_sll_val_next(list, val)
175 221328 : CALL val_get(val, c_val=line_att)
176 221328 : default_id = str2id(s2s(""))
177 221328 : atom_info%id_molname(iatom) = default_id
178 221328 : atom_info%id_resname(iatom) = default_id
179 221328 : atom_info%resid(iatom) = 1
180 221328 : atom_info%id_atmname(iatom) = default_id
181 221328 : atom_info%id_element(iatom) = default_id
182 221328 : topology%molname_generated = .TRUE.
183 : ! Read name and atomic coordinates
184 221328 : start_c = 1
185 1049880 : DO wrd = 1, 6
186 3770911 : DO j = start_c, LEN(line_att)
187 3770911 : IF (line_att(j:j) /= ' ') THEN
188 : start_c = j
189 : EXIT
190 : END IF
191 : END DO
192 1043700 : end_c = LEN(line_att) + 1
193 9650543 : DO j = start_c, LEN(line_att)
194 9650543 : IF (line_att(j:j) == ' ') THEN
195 : end_c = j
196 : EXIT
197 : END IF
198 : END DO
199 1043700 : IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) THEN
200 : CALL cp_abort(__LOCATION__, &
201 : "Incorrectly formatted input line for atom "// &
202 : TRIM(ADJUSTL(cp_to_string(iatom)))// &
203 : " found in COORD section. Input line: <"// &
204 0 : TRIM(line_att)//"> ")
205 : END IF
206 221328 : SELECT CASE (wrd)
207 : CASE (1)
208 221328 : atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1)))
209 : CASE (2:4)
210 : CALL read_float_object(line_att(start_c:end_c - 1), &
211 663984 : atom_info%r(wrd - 1, iatom), error_message)
212 663984 : IF (LEN_TRIM(error_message) /= 0) THEN
213 : CALL cp_abort(__LOCATION__, &
214 : "Incorrectly formatted input line for atom "// &
215 : TRIM(ADJUSTL(cp_to_string(iatom)))// &
216 : " found in COORD section. "//TRIM(error_message)// &
217 0 : " Input line: <"//TRIM(line_att)//"> ")
218 : END IF
219 : CASE (5)
220 116512 : READ (line_att(start_c:end_c - 1), *) strtmp
221 116512 : atom_info%id_molname(iatom) = str2id(strtmp)
222 116512 : atom_info%id_resname(iatom) = atom_info%id_molname(iatom)
223 116512 : topology%molname_generated = .FALSE.
224 : CASE (6)
225 41876 : READ (line_att(start_c:end_c - 1), *) strtmp
226 1085576 : atom_info%id_resname(iatom) = str2id(strtmp)
227 : END SELECT
228 1043700 : start_c = end_c
229 1049880 : IF (start_c > LEN_TRIM(line_att)) EXIT
230 : END DO
231 221328 : IF (topology%molname_generated) THEN
232 : ! Use defaults, if no molname was specified
233 104816 : WRITE (my_default_index, '(I0)') iatom
234 104816 : atom_info%id_molname(iatom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(iatom)))//TRIM(my_default_index)))
235 104816 : atom_info%id_resname(iatom) = atom_info%id_molname(iatom)
236 : END IF
237 221328 : atom_info%id_element(iatom) = atom_info%id_atmname(iatom)
238 221328 : atom_info%atm_mass(iatom) = 0.0_dp
239 230303 : atom_info%atm_charge(iatom) = -HUGE(0.0_dp)
240 : END DO
241 : END IF
242 : !-----------------------------------------------------------------------------
243 : !-----------------------------------------------------------------------------
244 : ! 3. Convert coordinates into internal cp2k coordinates
245 : !-----------------------------------------------------------------------------
246 237417 : DO iatom = 1, natom
247 237417 : IF (scaled_coordinates) THEN
248 117128 : r0 = atom_info%r(:, iatom)
249 29282 : CALL scaled_to_real(atom_info%r(:, iatom), r0, cell)
250 : ELSE
251 796312 : atom_info%r(:, iatom) = atom_info%r(:, iatom)*unit_conv
252 199078 : CALL cell_transform_input_cartesian(cell, atom_info%r(:, iatom))
253 : END IF
254 : END DO
255 9057 : IF (my_save_mem) CALL section_vals_remove_values(coord_section)
256 :
257 9057 : CALL timestop(handle)
258 : END SUBROUTINE read_atoms_input
259 :
260 : ! **************************************************************************************************
261 : !> \brief ...
262 : !> \param particle_set ...
263 : !> \param shell_particle_set ...
264 : !> \param cell ...
265 : !> \param subsys_section ...
266 : !> \param core_particle_set ...
267 : !> \param save_mem ...
268 : !> \author MI
269 : ! **************************************************************************************************
270 236 : SUBROUTINE read_shell_coord_input(particle_set, shell_particle_set, cell, &
271 : subsys_section, core_particle_set, save_mem)
272 :
273 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set
274 : TYPE(cell_type), POINTER :: cell
275 : TYPE(section_vals_type), POINTER :: subsys_section
276 : TYPE(particle_type), DIMENSION(:), OPTIONAL, &
277 : POINTER :: core_particle_set
278 : LOGICAL, INTENT(IN), OPTIONAL :: save_mem
279 :
280 : CHARACTER(len=*), PARAMETER :: routineN = 'read_shell_coord_input'
281 :
282 : CHARACTER(len=2*default_string_length) :: line_att
283 : CHARACTER(len=default_string_length) :: name_kind, unit_str
284 : CHARACTER(len=default_string_length), &
285 236 : ALLOCATABLE, DIMENSION(:) :: at_name, at_name_c
286 : INTEGER :: end_c, handle, ishell, j, nshell, &
287 : output_unit, sh_index, start_c, wrd
288 236 : INTEGER, ALLOCATABLE, DIMENSION(:) :: at_index, at_index_c
289 : LOGICAL :: core_scaled_coordinates, explicit, &
290 : is_ok, is_shell, my_save_mem, &
291 : shell_scaled_coordinates
292 : REAL(KIND=dp) :: dab, mass_com, rab(3), unit_conv_core, &
293 : unit_conv_shell
294 236 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: r, rc
295 : TYPE(atomic_kind_type), POINTER :: atomic_kind
296 : TYPE(cp_sll_val_type), POINTER :: list
297 : TYPE(section_vals_type), POINTER :: core_coord_section, shell_coord_section
298 : TYPE(shell_kind_type), POINTER :: shell
299 : TYPE(val_type), POINTER :: val
300 :
301 236 : my_save_mem = .FALSE.
302 236 : NULLIFY (atomic_kind, list, shell_coord_section, shell, val)
303 236 : output_unit = cp_logger_get_default_io_unit()
304 :
305 236 : IF (PRESENT(save_mem)) my_save_mem = save_mem
306 236 : NULLIFY (shell_coord_section, core_coord_section)
307 236 : shell_coord_section => section_vals_get_subs_vals(subsys_section, "SHELL_COORD")
308 236 : CALL section_vals_get(shell_coord_section, explicit=explicit)
309 236 : IF (.NOT. explicit) RETURN
310 :
311 44 : CALL timeset(routineN, handle)
312 44 : CPASSERT(ASSOCIATED(particle_set))
313 : !-----------------------------------------------------------------------------
314 : !-----------------------------------------------------------------------------
315 : ! 2. Read in the coordinates from &SHELL_COORD section in the input file
316 : !-----------------------------------------------------------------------------
317 44 : CALL section_vals_val_get(shell_coord_section, "UNIT", c_val=unit_str)
318 44 : CALL section_vals_val_get(shell_coord_section, "SCALED", l_val=shell_scaled_coordinates)
319 44 : unit_conv_shell = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
320 : CALL section_vals_val_get(shell_coord_section, "_DEFAULT_KEYWORD_", &
321 44 : n_rep_val=nshell)
322 :
323 44 : IF (ASSOCIATED(shell_particle_set)) THEN
324 44 : CPASSERT((SIZE(shell_particle_set, 1) == nshell))
325 308 : ALLOCATE (r(3, nshell), at_name(nshell), at_index(nshell))
326 : CALL cp_warn(__LOCATION__, &
327 : "Overwriting shell coordinates. "// &
328 44 : "Active coordinates READ from &SHELL_COORD section. ")
329 44 : CALL section_vals_list_get(shell_coord_section, "_DEFAULT_KEYWORD_", list=list)
330 4284 : DO ishell = 1, nshell
331 : ! we use only the first default_string_length characters of each line
332 4240 : is_ok = cp_sll_val_next(list, val)
333 4240 : CALL val_get(val, c_val=line_att)
334 4240 : start_c = 1
335 25484 : DO wrd = 1, 5
336 50558 : DO j = start_c, LEN(line_att)
337 50558 : IF (line_att(j:j) /= ' ') THEN
338 : start_c = j
339 : EXIT
340 : END IF
341 : END DO
342 21200 : end_c = LEN(line_att) + 1
343 327022 : DO j = start_c, LEN(line_att)
344 327022 : IF (line_att(j:j) == ' ') THEN
345 : end_c = j
346 : EXIT
347 : END IF
348 : END DO
349 21200 : IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) THEN
350 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
351 : END IF
352 21200 : IF (wrd == 1) THEN
353 4240 : at_name(ishell) = line_att(start_c:end_c - 1)
354 4240 : CALL uppercase(at_name(ishell))
355 16960 : ELSE IF (wrd == 5) THEN
356 4240 : READ (line_att(start_c:end_c - 1), *) at_index(ishell)
357 : ELSE
358 12720 : READ (line_att(start_c:end_c - 1), *) r(wrd - 1, ishell)
359 : END IF
360 25440 : start_c = end_c
361 : END DO
362 : END DO
363 :
364 44 : IF (PRESENT(core_particle_set)) THEN
365 44 : CPASSERT(ASSOCIATED(core_particle_set))
366 44 : core_coord_section => section_vals_get_subs_vals(subsys_section, "CORE_COORD")
367 44 : CALL section_vals_get(core_coord_section, explicit=explicit)
368 44 : IF (explicit) THEN
369 44 : CALL section_vals_val_get(core_coord_section, "UNIT", c_val=unit_str)
370 44 : CALL section_vals_val_get(core_coord_section, "SCALED", l_val=core_scaled_coordinates)
371 44 : unit_conv_core = cp_unit_to_cp2k(1.0_dp, TRIM(unit_str))
372 : CALL section_vals_val_get(core_coord_section, "_DEFAULT_KEYWORD_", &
373 44 : n_rep_val=nshell)
374 :
375 44 : CPASSERT((SIZE(core_particle_set, 1) == nshell))
376 308 : ALLOCATE (rc(3, nshell), at_name_c(nshell), at_index_c(nshell))
377 : CALL cp_warn(__LOCATION__, &
378 : "Overwriting cores coordinates. "// &
379 44 : "Active coordinates READ from &CORE_COORD section. ")
380 44 : CALL section_vals_list_get(core_coord_section, "_DEFAULT_KEYWORD_", list=list)
381 4284 : DO ishell = 1, nshell
382 : ! we use only the first default_string_length characters of each line
383 4240 : is_ok = cp_sll_val_next(list, val)
384 4240 : CALL val_get(val, c_val=line_att)
385 4240 : start_c = 1
386 25484 : DO wrd = 1, 5
387 50548 : DO j = start_c, LEN(line_att)
388 50548 : IF (line_att(j:j) /= ' ') THEN
389 : start_c = j
390 : EXIT
391 : END IF
392 : END DO
393 21200 : end_c = LEN(line_att) + 1
394 326746 : DO j = start_c, LEN(line_att)
395 326746 : IF (line_att(j:j) == ' ') THEN
396 : end_c = j
397 : EXIT
398 : END IF
399 : END DO
400 21200 : IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) THEN
401 0 : CPABORT("incorrectly formatted line in coord section'"//line_att//"'")
402 : END IF
403 21200 : IF (wrd == 1) THEN
404 4240 : at_name_c(ishell) = line_att(start_c:end_c - 1)
405 4240 : CALL uppercase(at_name_c(ishell))
406 16960 : ELSE IF (wrd == 5) THEN
407 4240 : READ (line_att(start_c:end_c - 1), *) at_index_c(ishell)
408 : ELSE
409 12720 : READ (line_att(start_c:end_c - 1), *) rc(wrd - 1, ishell)
410 : END IF
411 25440 : start_c = end_c
412 : END DO
413 : END DO
414 132 : IF (my_save_mem) CALL section_vals_remove_values(core_coord_section)
415 : END IF ! explicit
416 : END IF ! core_particle_set
417 :
418 : !-----------------------------------------------------------------------------
419 : ! 3. Check corrispondence and convert coordinates into internal cp2k coordinates
420 : !-----------------------------------------------------------------------------
421 4284 : DO ishell = 1, nshell
422 4240 : atomic_kind => particle_set(at_index(ishell))%atomic_kind
423 : CALL get_atomic_kind(atomic_kind=atomic_kind, &
424 4240 : name=name_kind, shell_active=is_shell, mass=mass_com, shell=shell)
425 4240 : CALL uppercase(name_kind)
426 8524 : IF ((TRIM(at_name(ishell)) == TRIM(name_kind)) .AND. is_shell) THEN
427 4240 : sh_index = particle_set(at_index(ishell))%shell_index
428 4240 : IF (shell_scaled_coordinates) THEN
429 0 : CALL scaled_to_real(shell_particle_set(sh_index)%r(:), r(:, ishell), cell)
430 : ELSE
431 16960 : shell_particle_set(sh_index)%r(:) = r(:, ishell)*unit_conv_shell
432 4240 : CALL cell_transform_input_cartesian(cell, shell_particle_set(sh_index)%r(:))
433 : END IF
434 4240 : shell_particle_set(sh_index)%atom_index = at_index(ishell)
435 :
436 4240 : IF (PRESENT(core_particle_set) .AND. .NOT. explicit) THEN
437 : core_particle_set(sh_index)%r(1) = (mass_com*particle_set(at_index(ishell))%r(1) - &
438 0 : shell%mass_shell*shell_particle_set(sh_index)%r(1))/shell%mass_core
439 : core_particle_set(sh_index)%r(2) = (mass_com*particle_set(at_index(ishell))%r(2) - &
440 0 : shell%mass_shell*shell_particle_set(sh_index)%r(2))/shell%mass_core
441 : core_particle_set(sh_index)%r(3) = (mass_com*particle_set(at_index(ishell))%r(3) - &
442 0 : shell%mass_shell*shell_particle_set(sh_index)%r(3))/shell%mass_core
443 0 : core_particle_set(sh_index)%atom_index = at_index(ishell)
444 0 : rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell)
445 4240 : ELSE IF (explicit) THEN
446 4240 : IF (core_scaled_coordinates) THEN
447 0 : CALL scaled_to_real(core_particle_set(sh_index)%r(:), rc(:, ishell), cell)
448 : ELSE
449 16960 : core_particle_set(sh_index)%r(:) = rc(:, ishell)*unit_conv_core
450 4240 : CALL cell_transform_input_cartesian(cell, core_particle_set(sh_index)%r(:))
451 : END IF
452 4240 : core_particle_set(sh_index)%atom_index = at_index_c(ishell)
453 4240 : rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell)
454 4240 : CPASSERT(TRIM(at_name(ishell)) == TRIM(at_name_c(ishell)))
455 4240 : CPASSERT(at_index(ishell) == at_index_c(ishell))
456 : ELSE
457 0 : rab = pbc(shell_particle_set(sh_index)%r, particle_set(at_index(ishell))%r, cell)
458 : END IF
459 :
460 4240 : dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3))
461 4240 : IF (shell%max_dist > 0.0_dp .AND. shell%max_dist < dab) THEN
462 0 : IF (output_unit > 0) THEN
463 0 : WRITE (output_unit, *) "WARNING : shell and core for atom ", at_index(ishell), " seem to be too distant."
464 : END IF
465 : END IF
466 :
467 : ELSE
468 0 : CPABORT("shell coordinate assigned to the wrong atom. check the shell indexes in the input")
469 : END IF
470 : END DO
471 44 : DEALLOCATE (r, at_index, at_name)
472 44 : DEALLOCATE (rc, at_index_c, at_name_c)
473 :
474 : END IF
475 :
476 44 : IF (my_save_mem) CALL section_vals_remove_values(shell_coord_section)
477 :
478 44 : CALL timestop(handle)
479 :
480 : END SUBROUTINE read_shell_coord_input
481 :
482 : END MODULE atoms_input
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