build_pyscf_molecule(R, Z[, charge, spin, ...])
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- param R
ion positions, shape [Nx3]
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build_pyscf_molecule_from_physical_config(...)
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calculate_molecular_orbital_cusp_params(...)
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eval_atomic_orbitals(el_ion_diff, ...[, ...])
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- param el_ion_diff
shape [N_batch x n_el x N_ion x 3]
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eval_gaussian_orbital(el_ion_diff, ...)
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Evaluate a single orbital on multiple points in space r. |
evaluate_molecular_orbitals(el_ion_diff, ...)
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get_baseline_solution(physical_config, ...)
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get_envelope_exponents_from_atomic_orbitals(...)
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Calculate an initial guess for the envelope parameters using a baseline calculation. |
get_hartree_fock_solution(physical_config, ...)
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get_orbital_type(atomic_orbital)
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get_p_orbital_indices_per_atom(atomic_orbitals)
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split_results_into_spins(hf)
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