├── .gitignore ├── LICENSE ├── NOTICE ├── README.md ├── examples └── dmet │ ├── 01-dmet-1D-Hubbard │ ├── 01-dmet-1D-Hubbard.py │ └── clean.sh │ ├── 02-dmet-hchain │ ├── 02-dmet-hchain.py │ └── clean.sh │ ├── 03-dmet-nio-afm │ ├── NiO-AFM-417 │ └── nio_afm.py │ ├── 04-dmet-nio-fm │ ├── NiO-AFM-417 │ └── nio_fm.py │ └── clean.sh ├── libdmet ├── __init__.py ├── basis_transform │ ├── __init__.py │ ├── eri_transform.py │ ├── eri_transform_mpi.py │ ├── make_basis.py │ └── test │ │ ├── clean.sh │ │ ├── t_eri_transform_gdf_mpi.py │ │ ├── t_eri_transform_gso_mpi.py │ │ ├── test_convert_eri_to_gdf.py │ │ ├── test_eri_transform_aft.py │ │ ├── test_eri_transform_fft.py │ │ ├── test_eri_transform_gdf.py │ │ ├── test_eri_transform_gso.py │ │ ├── test_eri_transform_mdf.py │ │ ├── test_eri_transform_uhf.py │ │ ├── test_make_basis.py │ │ ├── test_martin_basis.py │ │ └── test_transform_gdf.py ├── dmet │ ├── HubPhSymm.py │ ├── Hubbard.py │ ├── HubbardBCS.py │ ├── HubbardGSO.py │ ├── __init__.py │ ├── abinitio.py │ ├── abinitioBCS.py │ ├── quad_fit.py │ └── test │ │ ├── clean.sh │ │ └── test_quad_fit.py ├── integral │ ├── __init__.py │ ├── full_integral_emb_casci.py │ ├── gen_full_integral_emb_casci.py │ ├── gen_integral_emb_casci.py │ ├── gen_integral_emb_casci_save_mem.py │ ├── gen_integral_localize.py │ ├── gen_integral_localize_qp.py │ ├── gen_integral_nonlocal_emb.py │ ├── integral_emb_casci.py │ ├── integral_emb_casci_save_mem.py │ ├── integral_localize.py │ ├── integral_localize_qp.py │ └── integral_nonlocal_emb.py ├── lo │ ├── __init__.py │ ├── clean.sh │ ├── edmiston.py │ ├── iao.py │ ├── ibo.py │ ├── lowdin.py │ ├── proj_wannier.py │ ├── pywannier90.py │ ├── scdm.py │ └── test │ │ ├── HBCO.pos │ │ ├── cc-pvdz │ │ ├── ccpvdz-atom-iao │ │ ├── ccpvdz-atom-iao-core │ │ ├── ccpvdz-atom-iao-val │ │ ├── clean.sh │ │ ├── t_proj_wannier.py │ │ ├── t_wannier.py │ │ ├── test_dft_lo_mol.py │ │ ├── test_edmiston.py │ │ ├── test_iao.py │ │ ├── test_lowdin.py │ │ └── test_scdm.py ├── routine │ ├── __init__.py │ ├── bcs.py │ ├── bcs_helper.py │ ├── diis.py │ ├── fit.py │ ├── fit_helper.py │ ├── ftsystem.py │ ├── kgks.py │ ├── krkspu.py │ ├── krkspu_ksymm.py │ ├── kukspu.py │ ├── kukspu_ksymm.py │ ├── localizer.py │ ├── mfd.py │ ├── mfd_mpi.py │ ├── pbc_helper.py │ ├── pdft_helper.py │ ├── qsgw_dc.py │ ├── slater.py │ ├── slater_helper.py │ ├── spinless.py │ ├── spinless_helper.py │ ├── test │ │ ├── CCO-ghost.pos │ │ ├── CCO.pos │ │ ├── clean.sh │ │ ├── rdm1_lo │ │ ├── test_bath_eig.py │ │ ├── test_fit.py │ │ ├── test_ft_system.py │ │ ├── test_localizer.py │ │ ├── test_mfd_mpi.py │ │ ├── test_mfd_scf.py │ │ ├── test_pbc_helper.py │ │ ├── test_scaled_hf.py │ │ ├── test_slater.py │ │ ├── test_spinless.py │ │ ├── test_vca.py │ │ └── test_vcor.py │ └── vcor.py ├── settings.py ├── solver │ ├── __init__.py │ ├── afqmc.py │ ├── bcs_dmrgci.py │ ├── bcs_dmrgscf.py │ ├── block.py │ ├── casscf.py │ ├── cc.py │ ├── ccd.py │ ├── dmrgci.py │ ├── dqmc.py │ ├── fci.py │ ├── gcasci.py │ ├── gccd.py │ ├── gccd_intermediates.py │ ├── gccd_lambda.py │ ├── gccd_rdm.py │ ├── gccsd_ite.py │ ├── gmc1step.py │ ├── gmc2step.py │ ├── gmc_ao2mo.py │ ├── gmp2.py │ ├── gso_dmrgci.py │ ├── gtccsd.py │ ├── impurity_solver.py │ ├── lgccd.py │ ├── lgccsd.py │ ├── mp.py │ ├── mpicc.py │ ├── mpicc_main.py │ ├── scf.py │ ├── scf_mu.py │ ├── scf_solver.py │ ├── settings.py │ ├── settings.py.example │ ├── shci.py │ ├── test │ │ ├── clean.sh │ │ ├── onepdm.0.0 │ │ ├── onepdm.0.0.bin │ │ ├── test_block.py │ │ ├── test_cc.py │ │ ├── test_dmrgci.py │ │ ├── test_gmp2.py │ │ ├── test_gsodmrgci.py │ │ ├── test_gtccsd.py │ │ ├── test_mp.py │ │ ├── test_mpicc.py │ │ ├── test_scf.py │ │ ├── test_scf_solver.py │ │ ├── test_ucasscf.py │ │ ├── twopdm.0.0 │ │ └── twopdm.0.0.bin │ ├── uccd.py │ ├── uccsd_ite.py │ ├── uccsd_rdm.py │ ├── umc1step.py │ ├── umc2step.py │ ├── umc_ao2mo.py │ └── utccsd.py ├── system │ ├── __init__.py │ ├── analyze.py │ ├── fourier.py │ ├── hamiltonian.py │ ├── integral.py │ ├── lattice.py │ ├── molecule.py │ └── test │ │ ├── .test_hamiltonian.py.swp │ │ ├── DMETDUMP │ │ ├── HUBDUMP │ │ ├── clean.sh │ │ ├── test_fourier.py │ │ ├── test_hamiltonian.py │ │ ├── test_integral.py │ │ ├── test_lattice.py │ │ └── test_super_exchange.py ├── test │ ├── block.cmd │ ├── clean.sh │ ├── rdm1_imp_ref0 │ ├── test_1H_imp.py │ ├── test_E1_from_glob.py │ ├── test_bcc_solver.py │ ├── test_cc_solver.py │ ├── test_csc.py │ ├── test_det.py │ ├── test_dft+dmet.py │ ├── test_fit_active_space.py │ ├── test_gso_hchain_int_bath.py │ ├── test_gso_hchain_int_bath_uhf.py │ ├── test_gso_hchain_int_bath_uks.py │ ├── test_half_imp.py │ ├── test_hub1d_ib.py │ ├── test_hub1d_nib.py │ ├── test_hub2d_ib.py │ ├── test_hub2d_nib.py │ ├── test_hub2dbcs_nib.py │ ├── test_idem_fit.py │ ├── test_imp_idx.py │ ├── test_mfd.py │ ├── test_mfd_fft.py │ ├── test_mfd_uhf.py │ ├── test_non_int_bath.py │ ├── test_non_int_bath_uhf.py │ ├── test_pdmet.py │ ├── test_self_consistency.py │ ├── test_spinless_model.py │ ├── test_spinless_mol.py │ ├── test_spinless_nib.py │ ├── test_ucc_solver.py │ └── test_vcor_nonlocal.py └── utils │ ├── __init__.py │ ├── cholesky.py │ ├── cubegen.py │ ├── dca_transform.py │ ├── extrapolate_M.py │ ├── get_order_param.py │ ├── iotools.py │ ├── lattice_plot.py │ ├── logger.py │ ├── misc.py │ ├── plot.py │ └── test │ ├── CuO2_2x2 │ ├── CuO2_PM │ ├── GRho_3band │ ├── HBCO.pos │ ├── clean.sh │ ├── rho_3band │ ├── test_cholesky.py │ ├── test_dca.py │ ├── test_get_order_param.py │ ├── test_iotools.py │ ├── test_lattice_plot.py │ ├── test_logger.py │ ├── test_misc.py │ └── test_plot.py ├── libdmet_solid └── __init__.py └── pyproject.toml /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/gkclab/libdmet_preview/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: 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