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deeperwin
deeperwin.checkpoints
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deeperwin.orbitals
deeperwin.orbitals.build_pyscf_molecule
deeperwin.orbitals.build_pyscf_molecule_from_physical_config
deeperwin.orbitals.calculate_molecular_orbital_cusp_params
deeperwin.orbitals.eval_atomic_orbitals
deeperwin.orbitals.eval_gaussian_orbital
deeperwin.orbitals.evaluate_molecular_orbitals
deeperwin.orbitals.get_baseline_solution
deeperwin.orbitals.get_envelope_exponents_from_atomic_orbitals
deeperwin.orbitals.get_hartree_fock_solution
deeperwin.orbitals.get_orbital_type
deeperwin.orbitals.get_p_orbital_indices_per_atom
deeperwin.orbitals.split_results_into_spins
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deeperwin.process_molecules_shared
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deeperwin.orbitals.evaluate_molecular_orbitals
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deeperwin.orbitals.evaluate_molecular_orbitals
deeperwin.orbitals.
evaluate_molecular_orbitals
(
el_ion_diff
,
el_ion_dist
,
atomic_orbitals
,
mo_coeff
,
ao_cusp_params
=
None
,
mo_cusp_params
=
None
)
[source]