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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_release (atomic_halo) |
| | Releases an fb_atomic_halo object. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_nullify (atomic_halo) |
| | Nullifies a fb_atomic_halo object, note that it does not release the original object. This procedure is used to nullify the pointer contained in the object which is used to associate to the actual object content. More...
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| logical function, public | qs_fb_atomic_halo_types::fb_atomic_halo_has_data (atomic_halo) |
| | Checks if a fb_atomic_halo object is associated with an actual data content or not. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_create (atomic_halo) |
| | Creates and initialises an empty fb_atomic_halo object. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_init (atomic_halo) |
| | Initialises an fb_atomic_halo object, and makes it empty. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_get (atomic_halo, owner_atom, owner_id_in_halo, natoms, nelectrons, halo_atoms, sorted, cost) |
| | Gets attributes from a fb_atomic_halo object, one should only access the data content in a fb_atomic_halo outside this module via this procedure. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_set (atomic_halo, owner_atom, owner_id_in_halo, natoms, nelectrons, halo_atoms, sorted, cost) |
| | Sets attributes in a fb_atomic_halo object, one should only set the data content in a fb_atomic_halo from outside this module via this procedure. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_sort (atomic_halo) |
| | Sort the list of atomic indices in the halo in ascending order. The atomic_halo must not be empty. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_atom_global2halo (atomic_halo, iatom_global, iatom_halo, found) |
| | Given a global atomic index, convert it to its index in a given atomic halo, if found. The atomic_halo object must already have been sorted. More...
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| integer function, public | qs_fb_atomic_halo_types::fb_atomic_halo_nelectrons_estimate_z (atomic_halo, particle_set) |
| | Estimates the total number of electrons in a halo using atomic numbers. More...
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| real(kind=dp) function, public | qs_fb_atomic_halo_types::fb_atomic_halo_cost (atomic_halo, particle_set, qs_kind_set) |
| | Estimates the computational cost with respect to the filter matrix calculation associated to an atomic halo. Given the bottle neck of the filter matrix generation will be the diagoanlisation of the atomic matrices (each consists of atoms in an atomic halo), the cost can be estimated by counting the total number of contracted gaussians in the halo. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_build_halo_atoms (owner_atom, particle_set, cell, pair_radii, halo_atoms, nhalo_atoms, owner_id_in_halo) |
| | Builds halo atoms for a given (owner) atom. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_release (atomic_halos) |
| | Releases an fb_atomic_halo_list object. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_nullify (atomic_halos) |
| | Nullifies a fb_atomic_halo_list object, note that it does not release the original object. This procedure is used to nullify the pointer contained in the object which is used to associate to the actual object content. More...
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| logical function, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_has_data (atomic_halos) |
| | Checks if a fb_atomic_halo_list object is associated with an actual data content or not. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_associate (a, b) |
| | Associates one fb_atomic_halo_list object to another. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_create (atomic_halos) |
| | Creates and initialises an empty fb_atomic_halo_list object. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_get (atomic_halos, nhalos, max_nhalos, halos) |
| | Gets attributes from an fb_atomic_halo_list object, one should only access the data content in a fb_atomic_halo_list outside this module via this procedure. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_set (atomic_halos, nhalos, max_nhalos, halos) |
| | Sets attributes from an fb_atomic_halo_list object, one should only set the data content in a fb_atomic_halo_list outside this module via this procedure. More...
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| subroutine, public | qs_fb_atomic_halo_types::fb_atomic_halo_list_write_info (atomic_halos, para_env, scf_section) |
| | Writes out the atomic halo list summary, no detailed neighbour lists, just average, min and max number of halo atoms in the halo list. More...
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| pure subroutine, public | qs_fb_atomic_halo_types::fb_build_pair_radii (rcut, nkinds, pair_radii) |
| | Builds the required pair_radii array required for building the halo atoms from a given set of cut off radii. More...
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1.9.1