afqmctools package

Subpackages

• afqmctools.analysis package
  • Submodules
  • afqmctools.analysis.average module
    • analyse_ekt()
    • average_atom_correlations()
    • average_diag_two_rdm()
    • average_gen_fock()
    • average_observable()
    • average_on_top_pdm()
    • average_one_rdm()
    • average_pair_correlation()
    • average_realspace_correlations()
    • average_spinspin()
    • average_two_rdm()
    • estimate_error_eig()
    • gen_sample_matrix()
    • get_noons()
    • regularised_ortho()
    • solve_gen_eig()
    • spectral_function()
  • afqmctools.analysis.common module
    • batched()
    • batched_np_array()
    • get_bp_taus()
    • get_metadata()
    • reblock()
  • afqmctools.analysis.extraction module
    • extract_data()
    • extract_observable()
    • get_estimator_len()
  • afqmctools.analysis.new_rdm module
    • extract_qmc_dm()
    • extract_rdm_single()
    • get_metadata()
    • get_one_rdm_av()
    • get_qmc_dm_trace()
    • get_rdm_len()
  • afqmctools.analysis.rdm module
    • average_afqmc_rdm()
    • check_1rdm_convergence()
    • get_afqmc_rdm_samples()
    • get_natural_orbs()
    • plot_1rdm_convergence()
    • plot_rdm_diagonal()
    • resample()
  • afqmctools.analysis.transform module
    • check_integer()
    • eval_hubbard_from_diag_two_rdm_factory()
    • eval_one_body_obs_factory()
    • eval_two_body_obs_factory()
    • hermitize_factory()
    • upper_triangle_factory()
  • Module contents
• afqmctools.hamiltonian package
  • Subpackages
    • afqmctools.hamiltonian.model package
      • Submodules
      • afqmctools.hamiltonian.model.builder module
      • afqmctools.hamiltonian.model.director module
      • afqmctools.hamiltonian.model.ham_class module
      • Module contents
  • Submodules
  • afqmctools.hamiltonian.converter module
    • check_sym()
    • fcidump_header()
    • fmt_integral()
    • get_kpoint_chol()
    • get_kpoint_chol_coqui()
    • h1_spat2spin()
    • h2_spat2spin()
    • read_cholesky_kpoint()
    • read_cholesky_kpoint_coqui()
    • read_common_input()
    • read_dense()
    • read_fcidump()
    • read_fcidump_header()
    • read_hamil_type()
    • read_hamiltonian()
    • read_model()
    • write_fcidump()
    • write_fcidump_kpoint()
  • afqmctools.hamiltonian.io module
    • to_sparse()
    • write_dense()
    • write_to_hdf5()
  • afqmctools.hamiltonian.kpoint module
  • afqmctools.hamiltonian.mol module
    • chunked_cholesky()
    • core_contribution_cholesky()
    • freeze_core()
    • gab()
    • generate_hamiltonian()
    • local_energy_generic_cholesky()
    • process_generic_hamiltonian()
    • transform_cholesky()
    • write_hamil_mol()
    • write_hamiltonian_generic()
  • afqmctools.hamiltonian.supercell module
  • Module contents
• afqmctools.inputs package
  • Submodules
  • afqmctools.inputs.energy module
    • calculate_hf_energy()
    • local_energy_mol()
  • afqmctools.inputs.from_autohf module
  • afqmctools.inputs.from_hdf module
    • default_inputs()
    • get_estimator_settings()
    • read_info()
    • write_json()
  • afqmctools.inputs.from_pyscf module
  • Module contents
• afqmctools.observables package
  • Submodules
  • afqmctools.observables.generic module
    • observable_1body()
  • afqmctools.observables.greens module
    • greens_1body()
    • sd_overlap()
  • afqmctools.observables.rhonk module
    • calc_nofk()
    • calc_rhor()
    • calc_rhor_from_r()
    • calc_rhor_old()
    • charge_density()
    • cubic_pos()
    • dm_in_basis()
    • get_gvecs()
    • get_rvecs()
    • load_dict()
    • open_read()
    • open_write()
    • read_dm()
    • read_gaussian_cube()
    • read_group()
    • save_dict()
    • save_vec()
    • write_dict()
    • write_gaussian_cube()
    • write_gaussian_cube_text()
  • afqmctools.observables.spin module
    • Routines
    • local_spin()
    • spin_spin()
    • spin_squared()
    • spin_z()
  • Module contents
• afqmctools.systems package
  • Submodules
  • afqmctools.systems.lattice module
    • Boundary
      • Boundary.is_allowed()
      • Boundary.is_image()
      • Boundary.is_valid()
      • Boundary.is_valid_image()
    • CustomLattice
    • HoneycombLattice
      • HoneycombLattice.ROTATION_ANGLES
      • HoneycombLattice.ROTATION_GROUP
      • HoneycombLattice.pi
    • KagomeLattice
      • KagomeLattice.ROTATION_ANGLES
      • KagomeLattice.ROTATION_GROUP
      • KagomeLattice.pi
    • Lattice
      • Lattice.ROTATION_GROUP
      • Lattice.add_site()
      • Lattice.build()
      • Lattice.get_kvecs()
      • Lattice.get_nth_direct_neighbors()
      • Lattice.get_nth_image_neighbors()
      • Lattice.get_nth_neighbors()
      • Lattice.get_planewaves()
      • Lattice.get_positions()
      • Lattice.get_sites()
      • Lattice.is_image()
      • Lattice.metric()
      • Lattice.remove_distances()
    • LatticeSite
      • LatticeSite.coord
      • LatticeSite.index
      • LatticeSite.position
    • NeighborPair
      • NeighborPair.i
      • NeighborPair.j
      • NeighborPair.phase
      • NeighborPair.r_relative
    • OpenBoundary
      • OpenBoundary.is_allowed()
      • OpenBoundary.is_valid()
    • PBCBoundary
      • PBCBoundary.is_allowed()
      • PBCBoundary.is_valid()
    • SquareLattice
      • SquareLattice.ROTATION_ANGLES
      • SquareLattice.ROTATION_GROUP
      • SquareLattice.get_directed_pairs()
    • TriangularLattice
      • TriangularLattice.ROTATION_ANGLES
      • TriangularLattice.ROTATION_GROUP
      • TriangularLattice.pi
    • euclid_nd()
    • get_directed_pairs()
    • get_lattice()
    • valid_L()
  • Module contents
• afqmctools.utils package
  • Submodules
  • afqmctools.utils.aimbes_utils module
    • AIMBESHamiltonian
      • AIMBESHamiltonian.BARE
      • AIMBESHamiltonian.CRPA
      • AIMBESHamiltonian.FROZEN_CORE
    • TRIQS_HDF5_File
      • TRIQS_HDF5_File.band_window
      • TRIQS_HDF5_File.kpts
      • TRIQS_HDF5_File.name
      • TRIQS_HDF5_File.proj_mat
      • TRIQS_HDF5_File.wan_centres
    • aimb_1body_2_afqmc()
    • aimb_2body_2_afqmc()
    • check_aimbes_energy()
    • get_aimbes_2body()
    • get_aimbes_hamil_enum()
    • read_aimbes_Hamiltonian()
    • read_aimbes_dm()
    • read_bare_hamiltonian()
    • read_coqui_orbitals()
    • read_crpa_hamiltonian()
    • read_frozen_core_hamiltonian()
    • read_triqs_hdf5()
    • write_downfolding_orbitals()
  • afqmctools.utils.chemistry module
    • Routine Listings
    • atomic_num_to_symbol()
    • atomic_symbol_to_num()
  • afqmctools.utils.gto_basis_utils module
    • default_basis_map()
    • double_basis_map()
    • extend_gto()
    • extend_gto_id()
  • afqmctools.utils.io module
    • add_dataset()
    • add_group()
    • dump_dict()
    • format_fixed_width_floats()
    • format_fixed_width_strings()
    • from_complex()
    • get_hamiltonian_spin_symm()
    • h5_as_dict()
    • read_input_params()
    • read_nmo()
    • read_one_body()
    • to_complex()
    • write_csr()
    • write_model_hamiltonian()
    • write_model_params()
    • write_pair_correlators()
  • afqmctools.utils.linalg module
    • get_ortho_ao()
    • get_ortho_ao_mol()
    • modified_cholesky_direct()
  • afqmctools.utils.matrix module
    • force_herm()
    • is_hermitian()
  • afqmctools.utils.misc module
    • dotdict
    • get_git_hash()
  • afqmctools.utils.optimizable_basis_set module
    • BasisBlock
      • BasisBlock.basis_str()
    • EvenTemperedBasisBlock
      • EvenTemperedBasisBlock.basis_str()
    • OptimizableBasisSet
      • OptimizableBasisSet.add()
      • OptimizableBasisSet.basis_str()
      • OptimizableBasisSet.extended_basis()
      • OptimizableBasisSet.print_all_to_file()
      • OptimizableBasisSet.print_all_to_stdout()
      • OptimizableBasisSet.print_to_file()
      • OptimizableBasisSet.print_to_stdout()
    • default_basis_set()
  • afqmctools.utils.parallel module
    • bisect()
    • fair_share()
  • afqmctools.utils.pyscf_utils module
  • afqmctools.utils.qe_tools module
  • afqmctools.utils.qe_utils module
    • cubic_pos()
    • get_qe_realspace_grid()
    • get_rvecs()
    • read_orbitals()
    • read_qe_density()
    • read_qe_metadata()
    • shift_m()
  • afqmctools.utils.slater_types module
    • MultiSlater
    • NonorthMSD
    • ParticleHoleMSD
    • SlaterDeterminant
  • afqmctools.utils.types module
    • SpinSymm
      • SpinSymm.CLOSED
      • SpinSymm.COLLINEAR
      • SpinSymm.FULLYPOLARIZED
      • SpinSymm.NONCOLLINEAR
    • get_spin_symm_enum()
  • afqmctools.utils.visualize module
    • plot_lattice()
    • plot_site()
  • Module contents
• afqmctools.wavefunction package
  • Submodules
  • afqmctools.wavefunction.common module
    • check_orthonormality()
    • check_slater_matrix_orthonormality()
    • modified_gram_schmidt()
    • write_nomsd()
    • write_nomsd_ghf()
    • write_nomsd_single()
    • write_phmsd()
    • write_wfn()
  • afqmctools.wavefunction.converter module
    • convert_string()
    • orbs_from_dset()
    • read_dice_ascii_wavefunction()
    • read_dice_h5_wavefunction()
    • read_nomsd_hdf5()
    • read_phmsd_hdf5()
    • read_wavefunction()
    • read_with_check()
  • afqmctools.wavefunction.free_electron module
    • free_electron()
  • afqmctools.wavefunction.model module
    • make_free_elec()
    • write_free_electron_wfn()
  • afqmctools.wavefunction.mol module
    • generate_wavefunction()
    • write_cas_wfn()
    • write_wfn_mol()
  • afqmctools.wavefunction.pbc module
    • create_wavefunction()
    • determine_occupancies()
    • generate_orbitals()
    • print_eigenvalues()
    • rediag_fock()
    • reoccupy()
    • slater_gto2mo()
    • write_wfn_pbc()
    • write_wfn_pbc_old()
  • Module contents

Module contents

afqmctools.dev(self, message, *args, **kwargs)