deeperwin
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deeperwin
deeperwin.checkpoints
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deeperwin.evaluation
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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
deeperwin.process_molecule
deeperwin.process_molecules_shared
deeperwin.run_tools
deeperwin.utils
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deeperwin.orbitals.get_hartree_fock_solution
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deeperwin.orbitals.get_hartree_fock_solution
deeperwin.orbitals.
get_hartree_fock_solution
(
physical_config
:
deeperwin.configuration.PhysicalConfig
,
basis_set
)
[source]