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subroutine, public | hirshfeld_methods::write_hirshfeld_charges (charges, hirshfeld_env, particle_set, qs_kind_set, unit_nr) |
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subroutine, public | hirshfeld_methods::save_hirshfeld_charges (charges, particle_set, qs_kind_set, qs_env) |
| saves the Hirshfeld charges to the results structure More...
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subroutine, public | hirshfeld_methods::create_shape_function (hirshfeld_env, qs_kind_set, atomic_kind_set, radius, radii_list) |
| creates kind specific shape functions for Hirshfeld charges More...
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subroutine, public | hirshfeld_methods::comp_hirshfeld_charges (qs_env, hirshfeld_env, charges) |
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subroutine, public | hirshfeld_methods::comp_hirshfeld_i_charges (qs_env, hirshfeld_env, charges, ounit) |
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