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subroutine, public | atom_operators::atom_int_setup (integrals, basis, potential, eri_coulomb, eri_exchange, all_nu) |
| Set up atomic integrals.
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subroutine, public | atom_operators::atom_ppint_setup (integrals, basis, potential) |
| ...
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subroutine, public | atom_operators::atom_relint_setup (integrals, basis, reltyp, zcore, alpha) |
| ...
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subroutine, public | atom_operators::atom_basis_projection_overlap (ovlap, basis_a, basis_b) |
| Calculate overlap matrix between two atomic basis sets.
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subroutine, public | atom_operators::atom_int_release (integrals) |
| Release memory allocated for atomic integrals (valence electrons).
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subroutine, public | atom_operators::atom_ppint_release (integrals) |
| Release memory allocated for atomic integrals (core electrons).
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subroutine, public | atom_operators::atom_relint_release (integrals) |
| Release memory allocated for atomic integrals (relativistic effects).
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subroutine, public | atom_operators::calculate_model_potential (modpot, grid, zcore) |
| Calculate model potential. It is useful to guess atomic orbitals.
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