Searched refs:batch_atoms (Results 1 – 1 of 1) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_tdp_atom.F | 866 INTEGER, DIMENSION(:), POINTER :: all_ri_atoms, batch_atoms local
888 NULLIFY (o3c, tvec, particle_set, para_env, all_ri_atoms, overlap, batch_atoms)
980 ALLOCATE (batch_atoms(nat_batch))
981 batch_atoms(:) = xas_atom_env%excited_atoms(bo(1):bo(2))
984 IF (.NOT. ANY(batch_atoms == xas_atom_env%exat_neighbors(iex)%array(inb))) THEN
985 CALL reallocate(batch_atoms, 1, nat_batch + 1)
986 batch_atoms(nat_batch + 1) = xas_atom_env%exat_neighbors(iex)%array(inb)
996 qs_env, excited_atoms=batch_atoms)
1005 qs_env, excited_atoms=batch_atoms, ext_dist2d=opt_dist2d)
1118 DEALLOCATE (batch_atoms, o3c)
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