Line data Source code
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 : !> \brief Define the data structure for the molecule information.
10 : !> \par History
11 : !> JGH (22.05.2004) add last_atom information
12 : !> Teodoro Laino [tlaino] 12.2008 - Preparing for VIRTUAL SITE constraints
13 : !> (patch by Marcel Baer)
14 : !> \author MK (29.08.2003)
15 : ! **************************************************************************************************
16 : MODULE molecule_types
17 :
18 : USE colvar_types, ONLY: colvar_counters,&
19 : colvar_release,&
20 : colvar_type
21 : USE kinds, ONLY: dp
22 : USE molecule_kind_types, ONLY: colvar_constraint_type,&
23 : fixd_constraint_type,&
24 : g3x3_constraint_type,&
25 : g4x6_constraint_type,&
26 : get_molecule_kind,&
27 : molecule_kind_type,&
28 : vsite_constraint_type
29 : #include "../base/base_uses.f90"
30 :
31 : IMPLICIT NONE
32 :
33 : PRIVATE
34 :
35 : ! *** Global parameters (in this module) ***
36 :
37 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'molecule_types'
38 :
39 : ! *** Data types ***
40 : ! **************************************************************************************************
41 : TYPE local_colvar_constraint_type
42 : LOGICAL :: init = .FALSE.
43 : TYPE(colvar_type), POINTER :: colvar => NULL()
44 : TYPE(colvar_type), POINTER :: colvar_old => NULL()
45 : REAL(KIND=dp) :: lambda = 0.0_dp, sigma = 0.0_dp
46 : END TYPE local_colvar_constraint_type
47 :
48 : ! **************************************************************************************************
49 : TYPE local_g3x3_constraint_type
50 : LOGICAL :: init = .FALSE.
51 : REAL(KIND=dp) :: scale = 0.0_dp, scale_old = 0.0_dp, &
52 : imass1 = 0.0_dp, imass2 = 0.0_dp, imass3 = 0.0_dp
53 : REAL(KIND=dp), DIMENSION(3) :: fa = 0.0_dp, fb = 0.0_dp, fc = 0.0_dp, &
54 : f_roll1 = 0.0_dp, f_roll2 = 0.0_dp, f_roll3 = 0.0_dp, &
55 : ra_old = 0.0_dp, rb_old = 0.0_dp, rc_old = 0.0_dp, &
56 : va = 0.0_dp, vb = 0.0_dp, vc = 0.0_dp, &
57 : lambda = 0.0_dp, del_lambda = 0.0_dp, lambda_old = 0.0_dp, &
58 : r0_12 = 0.0_dp, r0_13 = 0.0_dp, r0_23 = 0.0_dp
59 : REAL(KIND=dp), DIMENSION(3, 3) :: amat = 0.0_dp
60 : END TYPE local_g3x3_constraint_type
61 :
62 : ! **************************************************************************************************
63 : TYPE local_g4x6_constraint_type
64 : LOGICAL :: init = .FALSE.
65 : REAL(KIND=dp) :: scale = 0.0_dp, scale_old = 0.0_dp, imass1 = 0.0_dp, &
66 : imass2 = 0.0_dp, imass3 = 0.0_dp, imass4 = 0.0_dp
67 : REAL(KIND=dp), DIMENSION(3) :: fa = 0.0_dp, fb = 0.0_dp, fc = 0.0_dp, fd = 0.0_dp, fe = 0.0_dp, ff = 0.0_dp, &
68 : f_roll1 = 0.0_dp, f_roll2 = 0.0_dp, f_roll3 = 0.0_dp, &
69 : f_roll4 = 0.0_dp, f_roll5 = 0.0_dp, f_roll6 = 0.0_dp, &
70 : ra_old = 0.0_dp, rb_old = 0.0_dp, rc_old = 0.0_dp, &
71 : rd_old = 0.0_dp, re_old = 0.0_dp, rf_old = 0.0_dp, &
72 : va = 0.0_dp, vb = 0.0_dp, vc = 0.0_dp, vd = 0.0_dp, ve = 0.0_dp, vf = 0.0_dp, &
73 : r0_12 = 0.0_dp, r0_13 = 0.0_dp, r0_14 = 0.0_dp, &
74 : r0_23 = 0.0_dp, r0_24 = 0.0_dp, r0_34 = 0.0_dp
75 : REAL(KIND=dp), DIMENSION(6) :: lambda = 0.0_dp, del_lambda = 0.0_dp, lambda_old = 0.0_dp
76 : REAL(KIND=dp), DIMENSION(6, 6) :: amat = 0.0_dp
77 : END TYPE local_g4x6_constraint_type
78 :
79 : ! **************************************************************************************************
80 : TYPE local_states_type
81 : INTEGER, DIMENSION(:), POINTER :: states => NULL() ! indices of Kohn-Sham states for molecule
82 : INTEGER :: nstates = 0 ! Kohn-Sham states for molecule
83 : END TYPE local_states_type
84 :
85 : ! **************************************************************************************************
86 : TYPE local_constraint_type
87 : TYPE(local_colvar_constraint_type), DIMENSION(:), POINTER :: lcolv => NULL()
88 : TYPE(local_g3x3_constraint_type), DIMENSION(:), POINTER :: lg3x3 => NULL()
89 : TYPE(local_g4x6_constraint_type), DIMENSION(:), POINTER :: lg4x6 => NULL()
90 : END TYPE local_constraint_type
91 :
92 : ! **************************************************************************************************
93 : TYPE global_constraint_type
94 : TYPE(colvar_counters) :: ncolv = colvar_counters()
95 : INTEGER :: ntot = 0, nrestraint = 0
96 : INTEGER :: ng3x3 = 0, ng3x3_restraint = 0
97 : INTEGER :: ng4x6 = 0, ng4x6_restraint = 0
98 : INTEGER :: nvsite = 0, nvsite_restraint = 0
99 : TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list => NULL()
100 : TYPE(colvar_constraint_type), DIMENSION(:), POINTER :: colv_list => NULL()
101 : TYPE(g3x3_constraint_type), DIMENSION(:), POINTER :: g3x3_list => NULL()
102 : TYPE(g4x6_constraint_type), DIMENSION(:), POINTER :: g4x6_list => NULL()
103 : TYPE(vsite_constraint_type), DIMENSION(:), POINTER :: vsite_list => NULL()
104 : TYPE(local_colvar_constraint_type), DIMENSION(:), POINTER :: lcolv => NULL()
105 : TYPE(local_g3x3_constraint_type), DIMENSION(:), POINTER :: lg3x3 => NULL()
106 : TYPE(local_g4x6_constraint_type), DIMENSION(:), POINTER :: lg4x6 => NULL()
107 : END TYPE global_constraint_type
108 :
109 : ! **************************************************************************************************
110 : TYPE molecule_type
111 : TYPE(molecule_kind_type), POINTER :: molecule_kind => NULL() ! pointer to molecule kind information
112 : TYPE(local_states_type), DIMENSION(:), POINTER :: lmi => NULL() ! local (spin)-states information
113 : TYPE(local_constraint_type), POINTER :: lci => NULL() ! local molecule constraint info
114 : INTEGER :: first_atom = 0 ! global index of first atom in molecule
115 : INTEGER :: last_atom = 0 ! global index of last atom in molecule
116 : INTEGER :: first_shell = 0 ! global index of first shell atom in molecule
117 : INTEGER :: last_shell = 0 ! global index of last shell atom in molecule
118 : END TYPE molecule_type
119 :
120 : ! *** Public data types ***
121 :
122 : PUBLIC :: local_colvar_constraint_type, &
123 : local_g3x3_constraint_type, &
124 : local_g4x6_constraint_type, &
125 : local_constraint_type, &
126 : local_states_type, &
127 : global_constraint_type, &
128 : molecule_type
129 :
130 : ! *** Public subroutines ***
131 :
132 : PUBLIC :: deallocate_global_constraint, &
133 : allocate_molecule_set, &
134 : deallocate_molecule_set, &
135 : get_molecule, &
136 : set_molecule, &
137 : set_molecule_set, &
138 : molecule_of_atom, &
139 : get_molecule_set_info
140 :
141 : CONTAINS
142 :
143 : ! **************************************************************************************************
144 : !> \brief Deallocate a global constraint.
145 : !> \param gci ...
146 : !> \par History
147 : !> 07.2003 created [fawzi]
148 : !> 01.2014 moved from cp_subsys_release() into separate routine.
149 : !> \author Ole Schuett
150 : ! **************************************************************************************************
151 10230 : SUBROUTINE deallocate_global_constraint(gci)
152 : TYPE(global_constraint_type), POINTER :: gci
153 :
154 : INTEGER :: i
155 :
156 10230 : IF (ASSOCIATED(gci)) THEN
157 : ! List of constraints
158 9692 : IF (ASSOCIATED(gci%colv_list)) THEN
159 110 : DO i = 1, SIZE(gci%colv_list)
160 110 : DEALLOCATE (gci%colv_list(i)%i_atoms)
161 : END DO
162 44 : DEALLOCATE (gci%colv_list)
163 : END IF
164 :
165 9692 : IF (ASSOCIATED(gci%g3x3_list)) &
166 4 : DEALLOCATE (gci%g3x3_list)
167 :
168 9692 : IF (ASSOCIATED(gci%g4x6_list)) &
169 4 : DEALLOCATE (gci%g4x6_list)
170 :
171 : ! Local information
172 9692 : IF (ASSOCIATED(gci%lcolv)) THEN
173 110 : DO i = 1, SIZE(gci%lcolv)
174 66 : CALL colvar_release(gci%lcolv(i)%colvar)
175 110 : CALL colvar_release(gci%lcolv(i)%colvar_old)
176 : END DO
177 44 : DEALLOCATE (gci%lcolv)
178 : END IF
179 :
180 9692 : IF (ASSOCIATED(gci%lg3x3)) &
181 4 : DEALLOCATE (gci%lg3x3)
182 :
183 9692 : IF (ASSOCIATED(gci%lg4x6)) &
184 4 : DEALLOCATE (gci%lg4x6)
185 :
186 9692 : IF (ASSOCIATED(gci%fixd_list)) &
187 2 : DEALLOCATE (gci%fixd_list)
188 :
189 9692 : DEALLOCATE (gci)
190 : END IF
191 10230 : END SUBROUTINE deallocate_global_constraint
192 :
193 : ! **************************************************************************************************
194 : !> \brief Allocate a molecule set.
195 : !> \param molecule_set ...
196 : !> \param nmolecule ...
197 : !> \date 29.08.2003
198 : !> \author MK
199 : !> \version 1.0
200 : ! **************************************************************************************************
201 10230 : SUBROUTINE allocate_molecule_set(molecule_set, nmolecule)
202 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
203 : INTEGER, INTENT(IN) :: nmolecule
204 :
205 10230 : IF (ASSOCIATED(molecule_set)) CALL deallocate_molecule_set(molecule_set)
206 :
207 335062 : ALLOCATE (molecule_set(nmolecule))
208 :
209 10230 : END SUBROUTINE allocate_molecule_set
210 :
211 : ! **************************************************************************************************
212 : !> \brief Deallocate a molecule set.
213 : !> \param molecule_set ...
214 : !> \date 29.08.2003
215 : !> \author MK
216 : !> \version 1.0
217 : ! **************************************************************************************************
218 10230 : SUBROUTINE deallocate_molecule_set(molecule_set)
219 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
220 :
221 : INTEGER :: imolecule, j
222 :
223 10230 : IF (ASSOCIATED(molecule_set)) THEN
224 :
225 314602 : DO imolecule = 1, SIZE(molecule_set)
226 304372 : IF (ASSOCIATED(molecule_set(imolecule)%lmi)) THEN
227 49 : DO j = 1, SIZE(molecule_set(imolecule)%lmi)
228 49 : IF (ASSOCIATED(molecule_set(imolecule)%lmi(j)%states)) THEN
229 28 : DEALLOCATE (molecule_set(imolecule)%lmi(j)%states)
230 : END IF
231 : END DO
232 21 : DEALLOCATE (molecule_set(imolecule)%lmi)
233 : END IF
234 314602 : IF (ASSOCIATED(molecule_set(imolecule)%lci)) THEN
235 43692 : IF (ASSOCIATED(molecule_set(imolecule)%lci%lcolv)) THEN
236 4336 : DO j = 1, SIZE(molecule_set(imolecule)%lci%lcolv)
237 2228 : CALL colvar_release(molecule_set(imolecule)%lci%lcolv(j)%colvar)
238 4336 : CALL colvar_release(molecule_set(imolecule)%lci%lcolv(j)%colvar_old)
239 : END DO
240 2108 : DEALLOCATE (molecule_set(imolecule)%lci%lcolv)
241 : END IF
242 43692 : IF (ASSOCIATED(molecule_set(imolecule)%lci%lg3x3)) THEN
243 36354 : DEALLOCATE (molecule_set(imolecule)%lci%lg3x3)
244 : END IF
245 43692 : IF (ASSOCIATED(molecule_set(imolecule)%lci%lg4x6)) THEN
246 650 : DEALLOCATE (molecule_set(imolecule)%lci%lg4x6)
247 : END IF
248 43692 : DEALLOCATE (molecule_set(imolecule)%lci)
249 : END IF
250 : END DO
251 10230 : DEALLOCATE (molecule_set)
252 :
253 : END IF
254 10230 : NULLIFY (molecule_set)
255 :
256 10230 : END SUBROUTINE deallocate_molecule_set
257 :
258 : ! **************************************************************************************************
259 : !> \brief Get components from a molecule data set.
260 : !> \param molecule ...
261 : !> \param molecule_kind ...
262 : !> \param lmi ...
263 : !> \param lci ...
264 : !> \param lg3x3 ...
265 : !> \param lg4x6 ...
266 : !> \param lcolv ...
267 : !> \param first_atom ...
268 : !> \param last_atom ...
269 : !> \param first_shell ...
270 : !> \param last_shell ...
271 : !> \date 29.08.2003
272 : !> \author MK
273 : !> \version 1.0
274 : ! **************************************************************************************************
275 8857709 : SUBROUTINE get_molecule(molecule, molecule_kind, lmi, lci, lg3x3, lg4x6, lcolv, &
276 : first_atom, last_atom, first_shell, last_shell)
277 :
278 : TYPE(molecule_type), INTENT(IN) :: molecule
279 : TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind
280 : TYPE(local_states_type), DIMENSION(:), OPTIONAL, &
281 : POINTER :: lmi
282 : TYPE(local_constraint_type), OPTIONAL, POINTER :: lci
283 : TYPE(local_g3x3_constraint_type), OPTIONAL, &
284 : POINTER :: lg3x3(:)
285 : TYPE(local_g4x6_constraint_type), OPTIONAL, &
286 : POINTER :: lg4x6(:)
287 : TYPE(local_colvar_constraint_type), DIMENSION(:), &
288 : OPTIONAL, POINTER :: lcolv
289 : INTEGER, OPTIONAL :: first_atom, last_atom, first_shell, &
290 : last_shell
291 :
292 8857709 : IF (PRESENT(first_atom)) first_atom = molecule%first_atom
293 8857709 : IF (PRESENT(last_atom)) last_atom = molecule%last_atom
294 8857709 : IF (PRESENT(first_shell)) first_shell = molecule%first_shell
295 8857709 : IF (PRESENT(last_shell)) last_shell = molecule%last_shell
296 8857709 : IF (PRESENT(molecule_kind)) molecule_kind => molecule%molecule_kind
297 8857709 : IF (PRESENT(lmi)) lmi => molecule%lmi
298 8857709 : IF (PRESENT(lci)) lci => molecule%lci
299 8857709 : IF (PRESENT(lcolv)) THEN
300 928471 : IF (ASSOCIATED(molecule%lci)) THEN
301 928471 : lcolv => molecule%lci%lcolv
302 : ELSE
303 0 : CPABORT("The pointer lci is not associated")
304 : END IF
305 : END IF
306 8857709 : IF (PRESENT(lg3x3)) THEN
307 1530904 : IF (ASSOCIATED(molecule%lci)) THEN
308 1530904 : lg3x3 => molecule%lci%lg3x3
309 : ELSE
310 0 : CPABORT("The pointer lci is not associated")
311 : END IF
312 : END IF
313 8857709 : IF (PRESENT(lg4x6)) THEN
314 885788 : IF (ASSOCIATED(molecule%lci)) THEN
315 885788 : lg4x6 => molecule%lci%lg4x6
316 : ELSE
317 0 : CPABORT("The pointer lci is not associated")
318 : END IF
319 : END IF
320 :
321 8857709 : END SUBROUTINE get_molecule
322 :
323 : ! **************************************************************************************************
324 : !> \brief Set a molecule data set.
325 : !> \param molecule ...
326 : !> \param molecule_kind ...
327 : !> \param lmi ...
328 : !> \param lci ...
329 : !> \param lcolv ...
330 : !> \param lg3x3 ...
331 : !> \param lg4x6 ...
332 : !> \date 29.08.2003
333 : !> \author MK
334 : !> \version 1.0
335 : ! **************************************************************************************************
336 948516 : SUBROUTINE set_molecule(molecule, molecule_kind, lmi, lci, lcolv, lg3x3, lg4x6)
337 : TYPE(molecule_type), INTENT(INOUT) :: molecule
338 : TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind
339 : TYPE(local_states_type), DIMENSION(:), OPTIONAL, &
340 : POINTER :: lmi
341 : TYPE(local_constraint_type), OPTIONAL, POINTER :: lci
342 : TYPE(local_colvar_constraint_type), DIMENSION(:), &
343 : OPTIONAL, POINTER :: lcolv
344 : TYPE(local_g3x3_constraint_type), OPTIONAL, &
345 : POINTER :: lg3x3(:)
346 : TYPE(local_g4x6_constraint_type), OPTIONAL, &
347 : POINTER :: lg4x6(:)
348 :
349 948516 : IF (PRESENT(molecule_kind)) molecule%molecule_kind => molecule_kind
350 948516 : IF (PRESENT(lmi)) molecule%lmi => lmi
351 948516 : IF (PRESENT(lci)) molecule%lci => lci
352 948516 : IF (PRESENT(lcolv)) THEN
353 2108 : IF (ASSOCIATED(molecule%lci)) THEN
354 2108 : molecule%lci%lcolv => lcolv
355 : ELSE
356 0 : CPABORT("The pointer lci is not associated")
357 : END IF
358 : END IF
359 948516 : IF (PRESENT(lg3x3)) THEN
360 36354 : IF (ASSOCIATED(molecule%lci)) THEN
361 36354 : molecule%lci%lg3x3 => lg3x3
362 : ELSE
363 0 : CPABORT("The pointer lci is not associated")
364 : END IF
365 : END IF
366 948516 : IF (PRESENT(lg4x6)) THEN
367 650 : IF (ASSOCIATED(molecule%lci)) THEN
368 650 : molecule%lci%lg4x6 => lg4x6
369 : ELSE
370 0 : CPABORT("The pointer lci is not associated")
371 : END IF
372 : END IF
373 :
374 948516 : END SUBROUTINE set_molecule
375 :
376 : ! **************************************************************************************************
377 : !> \brief Set a molecule data set.
378 : !> \param molecule_set ...
379 : !> \param first_atom ...
380 : !> \param last_atom ...
381 : !> \date 29.08.2003
382 : !> \author MK
383 : !> \version 1.0
384 : ! **************************************************************************************************
385 10230 : SUBROUTINE set_molecule_set(molecule_set, first_atom, last_atom)
386 : TYPE(molecule_type), DIMENSION(:), INTENT(INOUT) :: molecule_set
387 : INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: first_atom, last_atom
388 :
389 : INTEGER :: imolecule
390 :
391 10230 : IF (PRESENT(first_atom)) THEN
392 10230 : IF (SIZE(first_atom) /= SIZE(molecule_set)) THEN
393 : CALL cp_abort(__LOCATION__, &
394 : "The sizes of first_atom and molecule_set "// &
395 0 : "are different")
396 : END IF
397 :
398 314602 : DO imolecule = 1, SIZE(molecule_set)
399 314602 : molecule_set(imolecule)%first_atom = first_atom(imolecule)
400 : END DO
401 : END IF
402 :
403 10230 : IF (PRESENT(last_atom)) THEN
404 10230 : IF (SIZE(last_atom) /= SIZE(molecule_set)) THEN
405 : CALL cp_abort(__LOCATION__, &
406 : "The sizes of last_atom and molecule_set "// &
407 0 : "are different")
408 : END IF
409 :
410 314602 : DO imolecule = 1, SIZE(molecule_set)
411 314602 : molecule_set(imolecule)%last_atom = last_atom(imolecule)
412 : END DO
413 : END IF
414 :
415 10230 : END SUBROUTINE set_molecule_set
416 :
417 : ! **************************************************************************************************
418 : !> \brief finds for each atom the molecule it belongs to
419 : !> \param molecule_set ...
420 : !> \param atom_to_mol ...
421 : ! **************************************************************************************************
422 458 : SUBROUTINE molecule_of_atom(molecule_set, atom_to_mol)
423 : TYPE(molecule_type), DIMENSION(:), INTENT(IN) :: molecule_set
424 : INTEGER, DIMENSION(:), INTENT(OUT) :: atom_to_mol
425 :
426 : INTEGER :: first_atom, iatom, imol, last_atom
427 :
428 3090 : DO imol = 1, SIZE(molecule_set)
429 2632 : CALL get_molecule(molecule=molecule_set(imol), first_atom=first_atom, last_atom=last_atom)
430 9038 : DO iatom = first_atom, last_atom
431 8580 : atom_to_mol(iatom) = imol
432 : END DO ! iatom
433 : END DO ! imol
434 :
435 458 : END SUBROUTINE molecule_of_atom
436 :
437 : ! **************************************************************************************************
438 : !> \brief returns information about molecules in the set.
439 : !> \param molecule_set ...
440 : !> \param atom_to_mol ...
441 : !> \param mol_to_first_atom ...
442 : !> \param mol_to_last_atom ...
443 : !> \param mol_to_nelectrons ...
444 : !> \param mol_to_nbasis ...
445 : !> \param mol_to_charge ...
446 : !> \param mol_to_multiplicity ...
447 : !> \par History
448 : !> 2011.06 created [Rustam Z Khaliullin]
449 : !> \author Rustam Z Khaliullin
450 : ! **************************************************************************************************
451 726 : SUBROUTINE get_molecule_set_info(molecule_set, atom_to_mol, mol_to_first_atom, &
452 726 : mol_to_last_atom, mol_to_nelectrons, mol_to_nbasis, mol_to_charge, &
453 242 : mol_to_multiplicity)
454 :
455 : TYPE(molecule_type), DIMENSION(:), INTENT(IN) :: molecule_set
456 : INTEGER, DIMENSION(:), INTENT(OUT), OPTIONAL :: atom_to_mol, mol_to_first_atom, &
457 : mol_to_last_atom, mol_to_nelectrons, mol_to_nbasis, mol_to_charge, mol_to_multiplicity
458 :
459 : INTEGER :: first_atom, iatom, imol, last_atom, &
460 : nbasis, nelec
461 : REAL(KIND=dp) :: charge
462 : TYPE(molecule_kind_type), POINTER :: imol_kind
463 :
464 1894 : DO imol = 1, SIZE(molecule_set)
465 :
466 : CALL get_molecule(molecule=molecule_set(imol), molecule_kind=imol_kind, &
467 1652 : first_atom=first_atom, last_atom=last_atom)
468 :
469 1652 : IF (PRESENT(mol_to_nelectrons)) THEN
470 810 : CALL get_molecule_kind(imol_kind, nelectron=nelec)
471 810 : mol_to_nelectrons(imol) = nelec
472 : END IF
473 :
474 1652 : IF (PRESENT(mol_to_multiplicity)) THEN
475 : ! RZK-warning: At the moment we can only get the total number
476 : ! of electrons (alpha+beta) and we do not have a way to get the multiplicity of mols.
477 : ! Therefore, the best we can do is to assume the singlet state for even number of electrons
478 : ! and doublet state for odd number of electrons (assume ne_alpha > ne_beta).
479 : ! The best way to implement a correct multiplicity subroutine in the future is to get
480 : ! the number of alpha and beta e- for each atom from init_atom_electronic_state. This way (as opposed to
481 : ! reading the multiplicities from file) the number of occupied and virtual orbitals
482 : ! will be consistent with atomic guess. A guess with broken symmetry will be easy to
483 : ! implement as well.
484 842 : CALL get_molecule_kind(imol_kind, nelectron=nelec)
485 842 : IF (MOD(nelec, 2) .EQ. 0) THEN
486 838 : mol_to_multiplicity(imol) = 1
487 : ELSE
488 4 : mol_to_multiplicity(imol) = 2
489 : END IF
490 : END IF
491 :
492 1652 : IF (PRESENT(mol_to_charge)) THEN
493 842 : CALL get_molecule_kind(imol_kind, charge=charge)
494 842 : mol_to_charge(imol) = NINT(charge)
495 : END IF
496 :
497 1652 : IF (PRESENT(mol_to_nbasis)) THEN
498 810 : CALL get_molecule_kind(imol_kind, nsgf=nbasis)
499 810 : mol_to_nbasis(imol) = nbasis
500 : END IF
501 :
502 1652 : IF (PRESENT(mol_to_first_atom)) THEN
503 1652 : mol_to_first_atom(imol) = first_atom
504 : END IF
505 :
506 1652 : IF (PRESENT(mol_to_last_atom)) THEN
507 1652 : mol_to_last_atom(imol) = last_atom
508 : END IF
509 :
510 1894 : IF (PRESENT(atom_to_mol)) THEN
511 2766 : DO iatom = first_atom, last_atom
512 2766 : atom_to_mol(iatom) = imol
513 : END DO ! iatom
514 : END IF
515 :
516 : END DO ! imol
517 :
518 242 : END SUBROUTINE get_molecule_set_info
519 :
520 0 : END MODULE molecule_types
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