├── .cardboardlint.yml ├── .gitattributes ├── .gitignore ├── .travis.yml ├── AUTHORS ├── LICENSE ├── README.md ├── acknowledgements.txt ├── docs ├── Makefile ├── _static │ └── wfns_favicon.ico ├── _templates │ └── autosummary │ │ ├── attribute.rst │ │ ├── base.rst │ │ ├── class.rst │ │ ├── function.rst │ │ ├── method.rst │ │ └── module.rst ├── conf.py ├── example_ap1rog.rst ├── example_det_ratio.rst ├── example_index.rst ├── example_keras_network.rst ├── example_mps.rst ├── example_template.rst ├── example_tetret.rst ├── hamiltonian.rst ├── index.rst ├── installation.rst ├── objective.rst ├── overview.rst ├── script_make_script.rst ├── script_run_calc.rst ├── solver.rst ├── tech_api.rst ├── tutorial_calc_code.rst ├── tutorial_calc_scripts.rst ├── tutorial_index.rst └── wavefunction.rst ├── setup.py ├── tests ├── data_h2.xyz ├── data_h2_hf_631gdp.fchk ├── data_h2_hf_631gdp_cimatrix.npy ├── data_h2_hf_631gdp_civec.npy ├── data_h2_hf_631gdp_oneint.npy ├── data_h2_hf_631gdp_twoint.npy ├── data_h2_hf_sto6g.fchk ├── data_h2_hf_sto6g_oneint.npy ├── data_h2_hf_sto6g_twoint.npy ├── data_h2_uhf_sto6g.fchk ├── data_h4_square_hf_sto6g.fchk ├── data_h4_square_hf_sto6g_oneint.npy ├── data_h4_square_hf_sto6g_twoint.npy ├── data_li2.xyz ├── data_lih.xyz ├── data_lih_hf_631g.fchk ├── data_lih_hf_631g_cimatrix.npy ├── data_lih_hf_631g_civec.npy ├── data_lih_hf_631g_oneint.npy ├── data_lih_hf_631g_twoint.npy ├── data_lih_hf_sto6g.fchk ├── data_lih_hf_sto6g_cimatrix.npy ├── data_lih_hf_sto6g_civec.npy ├── data_lih_hf_sto6g_oneint.npy ├── data_lih_hf_sto6g_twoint.npy ├── test_backend_graphs.py ├── test_backend_math_tools.py ├── test_backend_sd_list.py ├── test_backend_slater.py ├── test_ham_base.py ├── test_ham_density.py ├── test_ham_generalized_base.py ├── test_ham_generalized_chemical.py ├── test_ham_restricted_chemical.py ├── test_ham_senzero.py ├── test_ham_unrestricted_base.py ├── test_ham_unrestricted_chemical.py ├── test_network_keras_network.py ├── test_objective_base.py ├── test_objective_constraints_norm.py ├── test_objective_schrodinger_base.py ├── test_objective_schrodinger_least_squares.py ├── test_objective_schrodinger_onesided_energy.py ├── test_objective_schrodinger_system_nonlinear.py ├── test_objective_schrodinger_twosided_energy.py ├── test_param.py ├── test_solver_ci.py ├── test_solver_equation.py ├── test_solver_system.py ├── test_wfn_base.py ├── test_wfn_ci_base.py ├── test_wfn_ci_ci_pairs.py ├── test_wfn_ci_cisd.py ├── test_wfn_ci_doci.py ├── test_wfn_ci_fci.py ├── test_wfn_composite_base_one.py ├── test_wfn_composite_jacobi.py ├── test_wfn_composite_lincomb.py ├── test_wfn_composite_nonorth.py ├── test_wfn_geminal_ap1rog.py ├── test_wfn_geminal_apg.py ├── test_wfn_geminal_apig.py ├── test_wfn_geminal_apr2g.py ├── test_wfn_geminal_apsetg.py ├── test_wfn_geminal_base.py ├── test_wfn_geminal_rank2_approx.py ├── test_wfn_network_mps.py ├── test_wrapper_python_wrapper.py └── utils.py ├── tools ├── __init__.py ├── appveyor │ └── run_with_env.cmd ├── conda.recipe │ └── meta.yaml ├── flake8 ├── flake8_tests ├── pre-commit ├── pylintrc └── pylintrc_tests ├── tox.ini └── wfns ├── __init__.py ├── backend ├── __init__.py ├── graphs.py ├── math_tools.py ├── sd_list.py └── slater.py ├── ham ├── __init__.py ├── base.py ├── density.py ├── density_test.py ├── generalized_base.py ├── generalized_chemical.py ├── restricted_chemical.py ├── senzero.py ├── unrestricted_base.py └── unrestricted_chemical.py ├── objective ├── __init__.py ├── base.py ├── constraints │ ├── __init__.py │ └── norm.py └── schrodinger │ ├── __init__.py │ ├── base.py │ ├── least_squares.py │ ├── onesided_energy.py │ ├── system_nonlinear.py │ └── twosided_energy.py ├── param.py ├── scripts ├── make_script.py ├── run_calc.py └── utils.py ├── solver ├── __init__.py ├── ci.py ├── equation.py ├── system.py └── wrappers.py ├── wfn ├── __init__.py ├── base.py ├── ci │ ├── __init__.py │ ├── base.py │ ├── ci_pairs.py │ ├── cisd.py │ ├── doci.py │ └── fci.py ├── composite │ ├── __init__.py │ ├── base_one.py │ ├── jacobi.py │ ├── lincomb.py │ └── nonorth.py ├── geminal │ ├── __init__.py │ ├── ap1rog.py │ ├── apg.py │ ├── apig.py │ ├── apr2g.py │ ├── apsetg.py │ ├── base.py │ └── rank2_approx.py ├── network │ ├── __init__.py │ ├── keras_network.py │ └── mps.py └── quasiparticle │ ├── __init__.py │ ├── base.py │ ├── det_ratio.py │ ├── test │ ├── test_base.py │ ├── test_det_ratio.py │ └── test_tetret.py │ └── tetret.py └── wrapper ├── __init__.py ├── horton_gaussian_fchk.py ├── horton_hartreefock.py ├── pyscf_generate_fci_matrix.py ├── pyscf_hartreefock.py └── python_wrapper.py /.cardboardlint.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/theochem/fanpy/HEAD/.cardboardlint.yml -------------------------------------------------------------------------------- /.gitattributes: -------------------------------------------------------------------------------- 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