├── .github └── workflows │ ├── CompatHelper.yml │ ├── Documentation.yml │ ├── TagBot.yml │ └── ci.yml ├── .gitignore ├── .travis.yml ├── LICENSE ├── Manifest.toml ├── Project.toml ├── README.md ├── docs ├── Manifest.toml ├── Project.toml ├── make.jl ├── mkdocs.yml └── src │ ├── cmf.md │ ├── fci.md │ ├── index.md │ ├── installation_instructions.md │ ├── library │ ├── BST.md │ ├── CMFs.md │ ├── ClusteredStates.md │ ├── ClusteredTerms.md │ ├── FermiCG.md │ ├── Internals.md │ ├── PyscfFunctions.md │ ├── States.md │ ├── StringCI.md │ ├── TPSCI.md │ ├── Utils.md │ ├── function_index.md │ ├── outline.md │ └── public.md │ ├── logo1.gvdesign │ └── logo1.png ├── examples ├── PAH18-1.ipynb ├── benzene-10mer.ipynb ├── cepa.jl ├── cmf_h6.jl ├── cr_freedman_def2-svp-2-uhf.ipynb ├── cr_freedman_def2-svp-2.ipynb ├── cr_qubit_scf.ipynb ├── davidson.jl ├── fci_h6.jl ├── fe2s2 ├── fe2s2.ipynb ├── test_bst_pt2.ipynb └── tetracene_dimer │ ├── Cact.molden │ ├── Cact12_pseudo_can.molden │ ├── Cfrags.npy │ ├── cis_sa_density_mat18.npy │ ├── cmf.jl │ ├── cmf.jl.out │ ├── data_cmf_TD_12.jld2 │ ├── density_mat18.npy │ ├── dimer.xyz │ ├── fock_mat18.npy │ ├── integrals_h0_12.npy │ ├── integrals_h1_12.npy │ ├── integrals_h2_12.npy │ ├── mo_coeffs_act_12.npy │ ├── mo_coeffs_doc_12.npy │ ├── nat_orb_active.out │ ├── nat_orb_active_space.py │ ├── orbitalpartitioning.py │ ├── overlap_mat18.npy │ ├── rhf.ipynb │ ├── rhf.out │ ├── rhf.py │ ├── rhf_mo_coeffs18.npy │ ├── spt_bs.jl │ ├── spt_bs.out │ ├── spt_direct.jl │ ├── spt_direct.out │ ├── tpsci.jl │ ├── tpsci.out │ └── xyz.npy ├── src ├── FermiCG.jl ├── Indexing.jl ├── SymDenseMats.jl ├── Tools.jl ├── Utils.jl ├── bst.jl ├── bst_helpers.jl ├── build_local_quantities.jl ├── dense_inner.jl ├── dense_outer.jl ├── hosvd.jl ├── python │ ├── data │ │ ├── ints_0b.npy │ │ ├── ints_1b.npy │ │ ├── ints_2b.npy │ │ └── problem.json │ ├── generate_integrals.py │ ├── pyscf_helper.py │ ├── requirements.txt │ └── test_pytest.py ├── tpsci.jl ├── tpsci_helpers.jl ├── tpsci_inner.jl ├── tpsci_matvec_thread.jl ├── tpsci_outer.jl ├── tpsci_pt1_wavefunction.jl ├── tpsci_pt2_energy.jl ├── tucker_build_dense_H_term.jl ├── tucker_contract_dense_H_with_state.jl ├── tucker_form_sigma_block_expand.jl ├── tucker_inner.jl ├── tucker_outer.jl ├── tucker_pt.jl ├── type_AbstractState.jl ├── type_BSTstate.jl ├── type_BSstate.jl ├── type_ClusterBasis.jl ├── type_ClusterConfig.jl ├── type_ClusterOps.jl ├── type_ClusterSubspace.jl ├── type_ClusteredOperator.jl ├── type_ClusteredTerm.jl ├── type_FockConfig.jl ├── type_OperatorConfig.jl ├── type_SparseIndex.jl ├── type_TPSCIstate.jl ├── type_TransferConfig.jl └── type_TuckerConfig.jl └── test ├── _testdata_cmf_cr2_19.jld2 ├── _testdata_cmf_h12.jld2 ├── _testdata_cmf_h12_32bit.jld2 ├── _testdata_cmf_h12_64bit.jld2 ├── _testdata_cmf_h8.jld2 ├── _testdata_cmf_h9.jld2 ├── _testdata_cmf_he4.jld2 ├── _testdata_hf_h6.jld2 ├── c18.jl ├── data_h4 ├── ints_0b.npy ├── ints_1b.npy ├── ints_2b.npy └── problem.json ├── 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