LICENSE
README.md
pyproject.toml
pyxdh/__init__.py
pyxdh.egg-info/PKG-INFO
pyxdh.egg-info/SOURCES.txt
pyxdh.egg-info/dependency_links.txt
pyxdh.egg-info/requires.txt
pyxdh.egg-info/top_level.txt
pyxdh/DerivOnce/__init__.py
pyxdh/DerivOnce/deriv_once_df.py
pyxdh/DerivOnce/deriv_once_r.py
pyxdh/DerivOnce/deriv_once_u.py
pyxdh/DerivOnce/dipole_r.py
pyxdh/DerivOnce/dipole_u.py
pyxdh/DerivOnce/grad_r.py
pyxdh/DerivOnce/grad_rdf.py
pyxdh/DerivOnce/grad_u.py
pyxdh/DerivTwice/__init__.py
pyxdh/DerivTwice/deriv_twice_r.py
pyxdh/DerivTwice/deriv_twice_u.py
pyxdh/DerivTwice/dipderiv_r.py
pyxdh/DerivTwice/hess_r.py
pyxdh/DerivTwice/hess_u.py
pyxdh/DerivTwice/polar_r.py
pyxdh/DerivTwice/polar_u.py
pyxdh/Test/test_dipderiv_r.py
pyxdh/Test/test_dipole_r.py
pyxdh/Test/test_dipole_u.py
pyxdh/Test/test_grad_r.py
pyxdh/Test/test_grad_rdf.py
pyxdh/Test/test_grad_u.py
pyxdh/Test/test_hess_r.py
pyxdh/Test/test_hess_u.py
pyxdh/Test/test_polar_r.py
pyxdh/Test/test_polar_u.py
pyxdh/Test/test_util_deriv_numerical.py
pyxdh/Test/test_util_grid.py
pyxdh/Utilities/__init__.py
pyxdh/Utilities/cached_property.py
pyxdh/Utilities/deriv_numerical.py
pyxdh/Utilities/formchk_interface.py
pyxdh/Utilities/grid_helper.py
pyxdh/Utilities/grid_iterator.py
pyxdh/Utilities/test_molecules.py
pyxdh/Utilities/timing.py
pyxdh/Validation/gaussian/CH3-B2PLYP-freq.fchk
pyxdh/Validation/gaussian/CH3-B3LYP-freq.fchk
pyxdh/Validation/gaussian/CH3-HF-freq.fchk
pyxdh/Validation/gaussian/CH3-MP2-freq.fchk
pyxdh/Validation/gaussian/CH3-XYG3-force.fchk
pyxdh/Validation/gaussian/CH3-XYGJOS-force.fchk
pyxdh/Validation/gaussian/H2O2-B2PLYP-freq.fchk
pyxdh/Validation/gaussian/H2O2-B3LYP-freq.fchk
pyxdh/Validation/gaussian/H2O2-HF-freq.fchk
pyxdh/Validation/gaussian/H2O2-MP2-freq.fchk
pyxdh/Validation/gaussian/H2O2-XYG3-force.fchk
pyxdh/Validation/gaussian/H2O2-XYGJOS-force.fchk
pyxdh/Validation/gaussian/NH3-B2PLYP-freq.fchk
pyxdh/Validation/gaussian/NH3-B3LYP-freq.fchk
pyxdh/Validation/gaussian/NH3-HF-freq.fchk
pyxdh/Validation/gaussian/NH3-MP2-freq.fchk
pyxdh/Validation/gaussian/NH3-XYG3-freq.fchk
pyxdh/Validation/gaussian/NH3-XYGJOS-freq.fchk
pyxdh/Validation/numerical_deriv/CH3-HFB3LYP-grad.dat
pyxdh/Validation/numerical_deriv/CH3-HFB3LYP-grad.py
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-dip.dat
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-dip.py
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-grad.dat
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-grad.py
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-hess.dat
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-hess.py
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-pol.dat
pyxdh/Validation/numerical_deriv/NH3-HFB3LYP-pol.py
pyxdh/Validation/numerical_deriv/df_mp2_grad_mp2.dat
pyxdh/Validation/numerical_deriv/df_mp2_grad_mp2.py
pyxdh/Validation/numerical_deriv/mp2_hessian_b2plyp.dat
pyxdh/Validation/numerical_deriv/mp2_hessian_b2plyp.py
pyxdh/Validation/numerical_deriv/ncdft_derivonce_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_derivonce_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/ncdft_derivonce_uhf_ub3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_derivonce_uhf_ub3lyp.py
pyxdh/Validation/numerical_deriv/ncdft_dipderiv_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_dipderiv_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/ncdft_hessian_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_hessian_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/ncdft_polarizability_hf_b3lyp.dat
pyxdh/Validation/numerical_deriv/ncdft_polarizability_hf_b3lyp.py
pyxdh/Validation/numerical_deriv/xdh_dipderiv_xyg3.dat
pyxdh/Validation/numerical_deriv/xdh_dipderiv_xyg3.py
pyxdh/Validation/numerical_deriv/xdh_hessian_xyg3.dat
pyxdh/Validation/numerical_deriv/xdh_hessian_xyg3.py
pyxdh/Validation/numerical_deriv/xdh_polarizability_xyg3.dat
pyxdh/Validation/numerical_deriv/xdh_polarizability_xyg3.py