Go to the source code of this file.
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module | qs_interactions |
| Calculate the interaction radii for the operator matrix calculation.
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subroutine, public | qs_interactions::init_interaction_radii (qs_control, qs_kind_set) |
| Initialize all the atomic kind radii for a given threshold value. More...
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subroutine, public | qs_interactions::init_interaction_radii_orb_basis (orb_basis_set, eps_pgf_orb, eps_pgf_short) |
| ... More...
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subroutine, public | qs_interactions::init_se_nlradius (se_control, atomic_kind_set, qs_kind_set, subsys_section) |
| ... More...
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subroutine, public | qs_interactions::write_core_charge_radii (atomic_kind_set, qs_kind_set, subsys_section) |
| Write the radii of the core charge distributions to the output unit. More...
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subroutine, public | qs_interactions::write_pgf_orb_radii (basis, atomic_kind_set, qs_kind_set, subsys_section) |
| Write the orbital basis function radii to the output unit. More...
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subroutine, public | qs_interactions::write_ppl_radii (atomic_kind_set, qs_kind_set, subsys_section) |
| Write the radii of the exponential functions of the Goedecker pseudopotential (GTH, local part) to the logical unit number "output_unit". More...
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subroutine, public | qs_interactions::write_ppnl_radii (atomic_kind_set, qs_kind_set, subsys_section) |
| Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to the logical unit number "output_unit". More...
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subroutine, public | qs_interactions::write_paw_radii (atomic_kind_set, qs_kind_set, subsys_section) |
| Write the radii of the one center projector. More...
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