Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | R | S | T | U | V | W A add() (afqmctools.utils.optimizable_basis_set.OptimizableBasisSet method) add_dataset() (in module afqmctools.utils.io) add_group() (in module afqmctools.utils.io) add_site() (afqmctools.systems.lattice.Lattice method) afm_pinning() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) afqmctools module afqmctools.analysis module afqmctools.analysis.average module afqmctools.analysis.common module afqmctools.analysis.extraction module afqmctools.analysis.new_rdm module afqmctools.analysis.rdm module afqmctools.analysis.transform module afqmctools.hamiltonian module afqmctools.hamiltonian.converter module afqmctools.hamiltonian.io module afqmctools.hamiltonian.model module afqmctools.hamiltonian.model.builder module afqmctools.hamiltonian.model.director module afqmctools.hamiltonian.model.ham_class module afqmctools.hamiltonian.mol module afqmctools.inputs module afqmctools.inputs.energy module afqmctools.inputs.from_hdf module afqmctools.observables module afqmctools.observables.generic module afqmctools.observables.greens module afqmctools.observables.rhonk module afqmctools.observables.spin module afqmctools.systems module afqmctools.systems.lattice module afqmctools.utils module afqmctools.utils.aimbes_utils module afqmctools.utils.chemistry module afqmctools.utils.gto_basis_utils module afqmctools.utils.io module afqmctools.utils.linalg module afqmctools.utils.matrix module afqmctools.utils.misc module afqmctools.utils.optimizable_basis_set module afqmctools.utils.parallel module afqmctools.utils.qe_utils module afqmctools.utils.slater_types module afqmctools.utils.types module afqmctools.utils.visualize module afqmctools.wavefunction module afqmctools.wavefunction.common module afqmctools.wavefunction.converter module afqmctools.wavefunction.free_electron module afqmctools.wavefunction.model module afqmctools.wavefunction.mol module afqmctools.wavefunction.pbc module aimb_1body_2_afqmc() (in module afqmctools.utils.aimbes_utils) aimb_2body_2_afqmc() (in module afqmctools.utils.aimbes_utils) AIMBESHamiltonian (class in afqmctools.utils.aimbes_utils) analyse_ekt() (in module afqmctools.analysis.average) atomic_num_to_symbol() (in module afqmctools.utils.chemistry) atomic_symbol_to_num() (in module afqmctools.utils.chemistry) average_afqmc_rdm() (in module afqmctools.analysis.rdm) average_atom_correlations() (in module afqmctools.analysis.average) average_diag_two_rdm() (in module afqmctools.analysis.average) average_gen_fock() (in module afqmctools.analysis.average) average_observable() (in module afqmctools.analysis.average) average_on_top_pdm() (in module afqmctools.analysis.average) average_one_rdm() (in module afqmctools.analysis.average) average_pair_correlation() (in module afqmctools.analysis.average) average_realspace_correlations() (in module afqmctools.analysis.average) average_spinspin() (in module afqmctools.analysis.average) average_two_rdm() (in module afqmctools.analysis.average) B band_window (afqmctools.utils.aimbes_utils.TRIQS_HDF5_File attribute) BARE (afqmctools.utils.aimbes_utils.AIMBESHamiltonian attribute) basis_str() (afqmctools.utils.optimizable_basis_set.BasisBlock method) (afqmctools.utils.optimizable_basis_set.EvenTemperedBasisBlock method) (afqmctools.utils.optimizable_basis_set.OptimizableBasisSet method) BasisBlock (class in afqmctools.utils.optimizable_basis_set) batched() (in module afqmctools.analysis.common) batched_np_array() (in module afqmctools.analysis.common) bind_builder() (afqmctools.hamiltonian.model.director.HamiltonianDirector method) bisect() (in module afqmctools.utils.parallel) Boundary (class in afqmctools.systems.lattice) build() (afqmctools.hamiltonian.model.director.HamiltonianDirector method) (afqmctools.systems.lattice.Lattice method) C calc_nofk() (in module afqmctools.observables.rhonk) calc_rhor() (in module afqmctools.observables.rhonk) calc_rhor_from_r() (in module afqmctools.observables.rhonk) calc_rhor_old() (in module afqmctools.observables.rhonk) calculate_hf_energy() (in module afqmctools.inputs.energy) charge_density() (in module afqmctools.observables.rhonk) charge_pinning() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) check_1rdm_convergence() (in module afqmctools.analysis.rdm) check_aimbes_energy() (in module afqmctools.utils.aimbes_utils) check_integer() (in module afqmctools.analysis.transform) check_orthonormality() (in module afqmctools.wavefunction.common) check_slater_matrix_orthonormality() (in module afqmctools.wavefunction.common) check_sym() (in module afqmctools.hamiltonian.converter) chunked_cholesky() (in module afqmctools.hamiltonian.mol) CLOSED (afqmctools.utils.types.SpinSymm attribute) COLLINEAR (afqmctools.utils.types.SpinSymm attribute) convert_string() (in module afqmctools.wavefunction.converter) coord (afqmctools.systems.lattice.LatticeSite attribute) core_contribution_cholesky() (in module afqmctools.hamiltonian.mol) create_wavefunction() (in module afqmctools.wavefunction.pbc) CRPA (afqmctools.utils.aimbes_utils.AIMBESHamiltonian attribute) cubic_pos() (in module afqmctools.observables.rhonk) (in module afqmctools.utils.qe_utils) custom_one_body() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) CustomLattice (class in afqmctools.systems.lattice) D default_basis_map() (in module afqmctools.utils.gto_basis_utils) default_basis_set() (in module afqmctools.utils.optimizable_basis_set) default_inputs() (in module afqmctools.inputs.from_hdf) determine_occupancies() (in module afqmctools.wavefunction.pbc) dev() (in module afqmctools) dm_in_basis() (in module afqmctools.observables.rhonk) dotdict (class in afqmctools.utils.misc) double_basis_map() (in module afqmctools.utils.gto_basis_utils) dump_dict() (in module afqmctools.utils.io) E edge_pinning() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) estimate_error_eig() (in module afqmctools.analysis.average) euclid_nd() (in module afqmctools.systems.lattice) eval_hubbard_from_diag_two_rdm_factory() (in module afqmctools.analysis.transform) eval_one_body_obs_factory() (in module afqmctools.analysis.transform) eval_two_body_obs_factory() (in module afqmctools.analysis.transform) EvenTemperedBasisBlock (class in afqmctools.utils.optimizable_basis_set) extend_gto() (in module afqmctools.utils.gto_basis_utils) extend_gto_id() (in module afqmctools.utils.gto_basis_utils) extended_basis() (afqmctools.utils.optimizable_basis_set.OptimizableBasisSet method) extract_data() (in module afqmctools.analysis.extraction) extract_observable() (in module afqmctools.analysis.extraction) extract_qmc_dm() (in module afqmctools.analysis.new_rdm) extract_rdm_single() (in module afqmctools.analysis.new_rdm) F fair_share() (in module afqmctools.utils.parallel) fcidump_header() (in module afqmctools.hamiltonian.converter) finalize() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) fm_pinning() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) fmt_integral() (in module afqmctools.hamiltonian.converter) force_herm() (in module afqmctools.utils.matrix) format_fixed_width_floats() (in module afqmctools.utils.io) format_fixed_width_strings() (in module afqmctools.utils.io) free_electron() (in module afqmctools.wavefunction.free_electron) freeze_core() (in module afqmctools.hamiltonian.mol) from_complex() (in module afqmctools.utils.io) FROZEN_CORE (afqmctools.utils.aimbes_utils.AIMBESHamiltonian attribute) FULLYPOLARIZED (afqmctools.utils.types.SpinSymm attribute) G gab() (in module afqmctools.hamiltonian.mol) gen_sample_matrix() (in module afqmctools.analysis.average) generate_hamiltonian() (in module afqmctools.hamiltonian.mol) generate_orbitals() (in module afqmctools.wavefunction.pbc) generate_wavefunction() (in module afqmctools.wavefunction.mol) get() (afqmctools.hamiltonian.model.ham_class.Hamiltonian method) get_afqmc_rdm_samples() (in module afqmctools.analysis.rdm) get_aimbes_2body() (in module afqmctools.utils.aimbes_utils) get_aimbes_hamil_enum() (in module afqmctools.utils.aimbes_utils) get_bp_taus() (in module afqmctools.analysis.common) get_directed_pairs() (afqmctools.systems.lattice.SquareLattice method) (in module afqmctools.systems.lattice) get_estimator_len() (in module afqmctools.analysis.extraction) get_estimator_settings() (in module afqmctools.inputs.from_hdf) get_git_hash() (in module afqmctools.utils.misc) get_gvecs() (in module afqmctools.observables.rhonk) get_hamiltonian_spin_symm() (in module afqmctools.utils.io) get_heisenberg() (afqmctools.hamiltonian.model.ham_class.Hamiltonian method) get_J() (afqmctools.hamiltonian.model.ham_class.Hamiltonian method) get_kpoint_chol() (in module afqmctools.hamiltonian.converter) get_kpoint_chol_coqui() (in module afqmctools.hamiltonian.converter) get_kvecs() (afqmctools.systems.lattice.Lattice method) get_lattice() (in module afqmctools.systems.lattice) get_metadata() (in module afqmctools.analysis.common) (in module afqmctools.analysis.new_rdm) get_natural_orbs() (in module afqmctools.analysis.rdm) get_noons() (in module afqmctools.analysis.average) get_nth_direct_neighbors() (afqmctools.systems.lattice.Lattice method) get_nth_image_neighbors() (afqmctools.systems.lattice.Lattice method) get_nth_neighbors() (afqmctools.systems.lattice.Lattice method) get_one_body() (afqmctools.hamiltonian.model.ham_class.Hamiltonian method) get_one_rdm_av() (in module afqmctools.analysis.new_rdm) get_ortho_ao() (in module afqmctools.utils.linalg) get_ortho_ao_mol() (in module afqmctools.utils.linalg) get_planewaves() (afqmctools.systems.lattice.Lattice method) get_positions() (afqmctools.systems.lattice.Lattice method) get_qe_realspace_grid() (in module afqmctools.utils.qe_utils) get_qmc_dm_trace() (in module afqmctools.analysis.new_rdm) get_rdm_len() (in module afqmctools.analysis.new_rdm) get_rvecs() (in module afqmctools.observables.rhonk) (in module afqmctools.utils.qe_utils) get_sites() (afqmctools.systems.lattice.Lattice method) get_spin_symm_enum() (in module afqmctools.utils.types) get_U() (afqmctools.hamiltonian.model.ham_class.Hamiltonian method) greens_1body() (in module afqmctools.observables.greens) H h1_spat2spin() (in module afqmctools.hamiltonian.converter) h2_spat2spin() (in module afqmctools.hamiltonian.converter) h5_as_dict() (in module afqmctools.utils.io) hamiltonian (afqmctools.hamiltonian.model.builder.HamiltonianBuilder attribute) Hamiltonian (class in afqmctools.hamiltonian.model.ham_class) HamiltonianBuilder (class in afqmctools.hamiltonian.model.builder) HamiltonianComponent (class in afqmctools.hamiltonian.model.ham_class) HamiltonianDirector (class in afqmctools.hamiltonian.model.director) heisenberg_J() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) hermitize_factory() (in module afqmctools.analysis.transform) HoneycombLattice (class in afqmctools.systems.lattice) hubbard_Jij() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) hubbard_U1_density_density() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) hubbard_U2_spin_spin() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) I i (afqmctools.systems.lattice.NeighborPair attribute) index (afqmctools.systems.lattice.LatticeSite attribute) InputFileDirector (in module afqmctools.hamiltonian.model.director) is_allowed() (afqmctools.systems.lattice.Boundary method) (afqmctools.systems.lattice.OpenBoundary method) (afqmctools.systems.lattice.PBCBoundary method) is_hermitian() (in module afqmctools.utils.matrix) is_image() (afqmctools.systems.lattice.Boundary method) (afqmctools.systems.lattice.Lattice method) is_valid() (afqmctools.systems.lattice.Boundary method) (afqmctools.systems.lattice.OpenBoundary method) (afqmctools.systems.lattice.PBCBoundary method) is_valid_image() (afqmctools.systems.lattice.Boundary method) iterate_nth_order() (in module afqmctools.hamiltonian.model.builder) J j (afqmctools.systems.lattice.NeighborPair attribute) K KagomeLattice (class in afqmctools.systems.lattice) keys() (afqmctools.hamiltonian.model.ham_class.Hamiltonian method) kpts (afqmctools.utils.aimbes_utils.TRIQS_HDF5_File attribute) L lattice (afqmctools.hamiltonian.model.builder.HamiltonianBuilder attribute) Lattice (class in afqmctools.systems.lattice) LatticeSite (class in afqmctools.systems.lattice) load_dict() (in module afqmctools.observables.rhonk) local_energy_generic_cholesky() (in module afqmctools.hamiltonian.mol) local_energy_mol() (in module afqmctools.inputs.energy) local_spin() (in module afqmctools.observables.spin) M make_free_elec() (in module afqmctools.wavefunction.model) metric() (afqmctools.systems.lattice.Lattice method) modified_cholesky_direct() (in module afqmctools.utils.linalg) modified_gram_schmidt() (in module afqmctools.wavefunction.common) module afqmctools afqmctools.analysis afqmctools.analysis.average afqmctools.analysis.common afqmctools.analysis.extraction afqmctools.analysis.new_rdm afqmctools.analysis.rdm afqmctools.analysis.transform afqmctools.hamiltonian afqmctools.hamiltonian.converter afqmctools.hamiltonian.io afqmctools.hamiltonian.model afqmctools.hamiltonian.model.builder afqmctools.hamiltonian.model.director afqmctools.hamiltonian.model.ham_class afqmctools.hamiltonian.mol afqmctools.inputs afqmctools.inputs.energy afqmctools.inputs.from_hdf afqmctools.observables afqmctools.observables.generic afqmctools.observables.greens afqmctools.observables.rhonk afqmctools.observables.spin afqmctools.systems afqmctools.systems.lattice afqmctools.utils afqmctools.utils.aimbes_utils afqmctools.utils.chemistry afqmctools.utils.gto_basis_utils afqmctools.utils.io afqmctools.utils.linalg afqmctools.utils.matrix afqmctools.utils.misc afqmctools.utils.optimizable_basis_set afqmctools.utils.parallel afqmctools.utils.qe_utils afqmctools.utils.slater_types afqmctools.utils.types afqmctools.utils.visualize afqmctools.wavefunction afqmctools.wavefunction.common afqmctools.wavefunction.converter afqmctools.wavefunction.free_electron afqmctools.wavefunction.model afqmctools.wavefunction.mol afqmctools.wavefunction.pbc MultiSlater (class in afqmctools.utils.slater_types) N name (afqmctools.utils.aimbes_utils.TRIQS_HDF5_File attribute) nbands (afqmctools.hamiltonian.model.ham_class.Hamiltonian property) NeighborPair (class in afqmctools.systems.lattice) NONCOLLINEAR (afqmctools.utils.types.SpinSymm attribute) NonorthMSD (class in afqmctools.utils.slater_types) nth_neighbor_hopping() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) nth_order_hubbard_Vij() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) O observable_1body() (in module afqmctools.observables.generic) onebody_onsite() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) onsite_hubbard() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) open_read() (in module afqmctools.observables.rhonk) open_write() (in module afqmctools.observables.rhonk) OpenBoundary (class in afqmctools.systems.lattice) OptimizableBasisSet (class in afqmctools.utils.optimizable_basis_set) orbs_from_dset() (in module afqmctools.wavefunction.converter) P ParticleHoleMSD (class in afqmctools.utils.slater_types) PBCBoundary (class in afqmctools.systems.lattice) phase (afqmctools.systems.lattice.NeighborPair attribute) pi (afqmctools.systems.lattice.HoneycombLattice attribute) (afqmctools.systems.lattice.KagomeLattice attribute) (afqmctools.systems.lattice.TriangularLattice attribute) plot_1rdm_convergence() (in module afqmctools.analysis.rdm) plot_lattice() (in module afqmctools.utils.visualize) plot_rdm_diagonal() (in module afqmctools.analysis.rdm) plot_site() (in module afqmctools.utils.visualize) position (afqmctools.systems.lattice.LatticeSite attribute) print_all_to_file() (afqmctools.utils.optimizable_basis_set.OptimizableBasisSet method) print_all_to_stdout() (afqmctools.utils.optimizable_basis_set.OptimizableBasisSet method) print_components() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) print_eigenvalues() (in module afqmctools.wavefunction.pbc) print_to_file() (afqmctools.utils.optimizable_basis_set.OptimizableBasisSet method) print_to_stdout() (afqmctools.utils.optimizable_basis_set.OptimizableBasisSet method) process_generic_hamiltonian() (in module afqmctools.hamiltonian.mol) proj_mat (afqmctools.utils.aimbes_utils.TRIQS_HDF5_File attribute) R r_relative (afqmctools.systems.lattice.NeighborPair attribute) rashba_soc() (afqmctools.hamiltonian.model.builder.HamiltonianBuilder method) read_aimbes_dm() (in module afqmctools.utils.aimbes_utils) read_aimbes_Hamiltonian() (in module afqmctools.utils.aimbes_utils) read_bare_hamiltonian() (in module afqmctools.utils.aimbes_utils) read_cholesky_kpoint() (in module afqmctools.hamiltonian.converter) read_cholesky_kpoint_coqui() (in module afqmctools.hamiltonian.converter) read_common_input() (in module afqmctools.hamiltonian.converter) read_coqui_orbitals() (in module afqmctools.utils.aimbes_utils) read_crpa_hamiltonian() (in module afqmctools.utils.aimbes_utils) read_dense() (in module afqmctools.hamiltonian.converter) read_dice_ascii_wavefunction() (in module afqmctools.wavefunction.converter) read_dice_h5_wavefunction() (in module afqmctools.wavefunction.converter) read_dm() (in module afqmctools.observables.rhonk) read_fcidump() (in module afqmctools.hamiltonian.converter) read_fcidump_header() (in module afqmctools.hamiltonian.converter) read_frozen_core_hamiltonian() (in module afqmctools.utils.aimbes_utils) read_gaussian_cube() (in module afqmctools.observables.rhonk) read_group() (in module afqmctools.observables.rhonk) read_hamil_type() (in module afqmctools.hamiltonian.converter) read_hamiltonian() (in module afqmctools.hamiltonian.converter) read_info() (in module afqmctools.inputs.from_hdf) read_input_params() (in module afqmctools.utils.io) read_model() (in module afqmctools.hamiltonian.converter) read_nmo() (in module afqmctools.utils.io) read_nomsd_hdf5() (in module afqmctools.wavefunction.converter) read_one_body() (in module afqmctools.utils.io) read_orbitals() (in module afqmctools.utils.qe_utils) read_phmsd_hdf5() (in module afqmctools.wavefunction.converter) read_qe_density() (in module afqmctools.utils.qe_utils) read_qe_metadata() (in module afqmctools.utils.qe_utils) read_triqs_hdf5() (in module afqmctools.utils.aimbes_utils) read_wavefunction() (in module afqmctools.wavefunction.converter) read_with_check() (in module afqmctools.wavefunction.converter) reblock() (in module afqmctools.analysis.common) recount_components() (afqmctools.hamiltonian.model.ham_class.Hamiltonian method) rediag_fock() (in module afqmctools.wavefunction.pbc) regularised_ortho() (in module afqmctools.analysis.average) release_builder() (afqmctools.hamiltonian.model.director.HamiltonianDirector method) remove_distances() (afqmctools.systems.lattice.Lattice method) reoccupy() (in module afqmctools.wavefunction.pbc) resample() (in module afqmctools.analysis.rdm) ROTATION_ANGLES (afqmctools.systems.lattice.HoneycombLattice attribute) (afqmctools.systems.lattice.KagomeLattice attribute) (afqmctools.systems.lattice.SquareLattice attribute) (afqmctools.systems.lattice.TriangularLattice attribute) ROTATION_GROUP (afqmctools.systems.lattice.HoneycombLattice attribute) (afqmctools.systems.lattice.KagomeLattice attribute) (afqmctools.systems.lattice.Lattice attribute) (afqmctools.systems.lattice.SquareLattice attribute) (afqmctools.systems.lattice.TriangularLattice attribute) S save_dict() (in module afqmctools.observables.rhonk) save_vec() (in module afqmctools.observables.rhonk) sd_overlap() (in module afqmctools.observables.greens) shape (afqmctools.hamiltonian.model.ham_class.HamiltonianComponent property) shift_m() (in module afqmctools.utils.qe_utils) skip_empty_params() (in module afqmctools.hamiltonian.model.builder) slater_gto2mo() (in module afqmctools.wavefunction.pbc) SlaterDeterminant (class in afqmctools.utils.slater_types) solve_gen_eig() (in module afqmctools.analysis.average) spectral_function() (in module afqmctools.analysis.average) spin_spin() (in module afqmctools.observables.spin) spin_squared() (in module afqmctools.observables.spin) spin_symm (afqmctools.hamiltonian.model.ham_class.Hamiltonian property) spin_z() (in module afqmctools.observables.spin) SpinSymm (class in afqmctools.utils.types) SquareLattice (class in afqmctools.systems.lattice) T to_complex() (in module afqmctools.utils.io) to_sparse() (in module afqmctools.hamiltonian.io) toarray() (afqmctools.hamiltonian.model.ham_class.HamiltonianComponent method) transform_cholesky() (in module afqmctools.hamiltonian.mol) TriangularLattice (class in afqmctools.systems.lattice) TRIQS_HDF5_File (class in afqmctools.utils.aimbes_utils) U upper_triangle_factory() (in module afqmctools.analysis.transform) V valid_L() (in module afqmctools.systems.lattice) W wan_centres (afqmctools.utils.aimbes_utils.TRIQS_HDF5_File attribute) write_cas_wfn() (in module afqmctools.wavefunction.mol) write_csr() (in module afqmctools.utils.io) write_dense() (in module afqmctools.hamiltonian.io) write_dict() (in module afqmctools.observables.rhonk) write_downfolding_orbitals() (in module afqmctools.utils.aimbes_utils) write_fcidump() (in module afqmctools.hamiltonian.converter) write_fcidump_kpoint() (in module afqmctools.hamiltonian.converter) write_free_electron_wfn() (in module afqmctools.wavefunction.model) write_gaussian_cube() (in module afqmctools.observables.rhonk) write_gaussian_cube_text() (in module afqmctools.observables.rhonk) write_hamil_mol() (in module afqmctools.hamiltonian.mol) write_hamiltonian_generic() (in module afqmctools.hamiltonian.mol) write_json() (in module afqmctools.inputs.from_hdf) write_model_hamiltonian() (in module afqmctools.utils.io) write_model_params() (in module afqmctools.utils.io) write_nomsd() (in module afqmctools.wavefunction.common) write_nomsd_ghf() (in module afqmctools.wavefunction.common) write_nomsd_single() (in module afqmctools.wavefunction.common) write_pair_correlators() (in module afqmctools.utils.io) write_phmsd() (in module afqmctools.wavefunction.common) write_to_hdf5() (in module afqmctools.hamiltonian.io) write_wfn() (in module afqmctools.wavefunction.common) write_wfn_mol() (in module afqmctools.wavefunction.mol) write_wfn_pbc() (in module afqmctools.wavefunction.pbc) write_wfn_pbc_old() (in module afqmctools.wavefunction.pbc)
