Index

A

accumulate_ghf() (pauxy.estimators.itcf.ITCF method) accumulate_uhf() (pauxy.estimators.itcf.ITCF method)

add_field_config() (pauxy.walkers.handler.Walkers method) AFQMC (class in pauxy.qmc.afqmc) analysed_energies() (in module pauxy.analysis.correlation)

B

back_propagate() (in module pauxy.propagation.hubbard) back_propagate_generic() (in module pauxy.propagation.generic) back_propagate_generic_bmat() (in module pauxy.propagation.generic) back_propagate_ghf() (in module pauxy.propagation.hubbard)

back_propagate_single() (in module pauxy.propagation.hubbard) back_propagate_single_ghf() (in module pauxy.propagation.hubbard) back_propagation (pauxy.estimators.handler.Estimators attribute) BackPropagation (class in pauxy.estimators.back_propagation)

C

calc_itcf (pauxy.estimators.handler.Estimators attribute) calc_otrial() (pauxy.walkers.multi_ghf.MultiGHFWalker method) (pauxy.walkers.single_det.SingleDetWalker method) calculate_energy() (pauxy.trial_wavefunction.free_electron.FreeElectron method) (pauxy.trial_wavefunction.hartree_fock.HartreeFock method) (pauxy.trial_wavefunction.uhf.UHF method) calculate_overlap_ratio_multi_det() (in module pauxy.propagation.hubbard) calculate_overlap_ratio_multi_ghf() (in module pauxy.propagation.hubbard) calculate_overlap_ratio_single_det() (in module pauxy.propagation.hubbard) calculate_spgf_stable() (pauxy.estimators.itcf.ITCF method) calculate_spgf_unstable() (pauxy.estimators.itcf.ITCF method) chol_vecs (pauxy.systems.generic.Generic attribute) comb() (pauxy.walkers.handler.Walkers method) construct_force_bias() (pauxy.propagation.hubbard.HubbardContinuous method) construct_force_bias_fast() (pauxy.propagation.generic.GenericContinuous method) construct_force_bias_multi_det() (pauxy.propagation.generic.GenericContinuous method) construct_force_bias_slow() (pauxy.propagation.generic.GenericContinuous method) construct_h1e_mod() (pauxy.systems.generic.Generic method) (pauxy.systems.hubbard.Hubbard method) construct_integral_tensors_cplx() (pauxy.systems.generic.Generic method)

construct_integral_tensors_real() (pauxy.systems.generic.Generic method) construct_mean_field_shift() (pauxy.propagation.generic.GenericContinuous method) (pauxy.propagation.hubbard.HubbardContinuous method) construct_mean_field_shift_multi_det() (pauxy.propagation.generic.GenericContinuous method) construct_one_body_propagator() (pauxy.propagation.generic.GenericContinuous method) (pauxy.propagation.hubbard.HubbardContinuous method) construct_propagator_matrix() (in module pauxy.propagation.hubbard) construct_propagator_matrix_generic() (in module pauxy.propagation.generic) construct_propagator_matrix_ghf() (in module pauxy.propagation.hubbard) construct_VHS() (pauxy.propagation.hubbard.HubbardContinuous method) construct_VHS_fast() (pauxy.propagation.generic.GenericContinuous method) construct_VHS_slow() (pauxy.propagation.generic.GenericContinuous method) convert_from_reduced_unit() (in module pauxy.qmc.options) convolve() (in module pauxy.estimators.utils) copy_bp_wfn() (pauxy.walkers.handler.Walkers method) copy_historic_wfn() (pauxy.walkers.handler.Walkers method) copy_init_wfn() (pauxy.walkers.handler.Walkers method) correlation_function() (in module pauxy.analysis.correlation) cplx (pauxy.qmc.afqmc.AFQMC attribute) (pauxy.qmc.options.QMCOpts attribute) cplx_chol (pauxy.systems.generic.Generic attribute)

D

decode_basis() (in module pauxy.systems.hubbard) density() (pauxy.trial_wavefunction.uhf.UHF method) determine_dtype() (pauxy.qmc.afqmc.AFQMC method) diagonalise_mean_field() (pauxy.trial_wavefunction.uhf.UHF method)

diagonalise_sorted() (in module pauxy.utils.linalg) dotdict (class in pauxy.utils.misc) dump_metadata() (pauxy.estimators.handler.Estimators method) dump_qmcpack_trial_wfn() (in module pauxy.utils.io)

E

ecore (pauxy.systems.generic.Generic attribute) eigs (pauxy.trial_wavefunction.uhf.UHF attribute) ek() (in module pauxy.systems.hubbard) emin (pauxy.trial_wavefunction.uhf.UHF attribute) encode_basis() (in module pauxy.systems.hubbard) energy() (pauxy.trial_wavefunction.multi_determinant.MultiDeterminant method) eproj() (in module pauxy.estimators.mixed) estimates (pauxy.estimators.back_propagation.BackPropagation attribute) (pauxy.estimators.handler.Estimators attribute) (pauxy.estimators.mixed.Mixed attribute)

Estimators (class in pauxy.estimators.handler) estimators (pauxy.qmc.afqmc.AFQMC attribute) exponentiate_matrix() (in module pauxy.utils.linalg) extract_bp_estimates() (in module pauxy.analysis.extraction) extract_data() (in module pauxy.analysis.extraction) extract_mixed_estimates() (in module pauxy.analysis.extraction) extract_rdm() (in module pauxy.analysis.extraction) extract_test_data_hdf5() (in module pauxy.analysis.extraction)

F

fcidump() (pauxy.systems.hubbard.Hubbard method) fcidump_header() (in module pauxy.utils.io) fft_wavefunction() (in module pauxy.utils.fft) finalise() (pauxy.qmc.afqmc.AFQMC method) find_uhf_wfn() (pauxy.trial_wavefunction.uhf.UHF method) format_fixed_width_floats() (in module pauxy.utils.io)

format_fixed_width_strings() (in module pauxy.utils.io) FreeElectron (class in pauxy.trial_wavefunction.free_electron) from_ascii() (pauxy.trial_wavefunction.multi_determinant.MultiDeterminant method) from_qmcpack_complex() (in module pauxy.utils.io) from_qmcpack_dense() (in module pauxy.utils.io) from_qmcpack_sparse() (in module pauxy.utils.io)

G

G (pauxy.estimators.back_propagation.BackPropagation attribute) (pauxy.estimators.mixed.Mixed attribute) gamma (pauxy.systems.hubbard.Hubbard attribute) Generic (class in pauxy.systems.generic) GenericContinuous (class in pauxy.propagation.generic) get_buffer() (pauxy.walkers.single_det.SingleDetWalker method) get_discrete_propagator() (in module pauxy.propagation.utils) get_driver() (in module pauxy.qmc.calc) get_energy() (pauxy.qmc.afqmc.AFQMC method) get_estimator_enum() (in module pauxy.estimators.mixed) get_from_dict() (in module pauxy.utils.misc) get_git_revision_hash() (in module pauxy.utils.misc) get_input_value() (in module pauxy.utils.io) get_metadata() (in module pauxy.analysis.extraction) get_numeric_names() (in module pauxy.utils.misc)

get_one_rdm() (pauxy.qmc.afqmc.AFQMC method) get_ortho_ao_mod() (in module pauxy.utils.linalg) get_orthoAO() (in module pauxy.utils.linalg) get_param() (in module pauxy.analysis.extraction) get_propagator_driver() (in module pauxy.propagation.utils) get_shift() (pauxy.estimators.mixed.Mixed method) get_strip() (in module pauxy.systems.hubbard) get_sys_param() (in module pauxy.analysis.extraction) get_system() (in module pauxy.systems.utils) get_trial_wavefunction() (in module pauxy.trial_wavefunction.utils) get_write_buffer() (pauxy.walkers.handler.Walkers method) global_estimates (pauxy.estimators.back_propagation.BackPropagation attribute) (pauxy.estimators.mixed.Mixed attribute) greens_function() (pauxy.walkers.multi_ghf.MultiGHFWalker method) (pauxy.walkers.single_det.SingleDetWalker method)

H

H1 (pauxy.systems.generic.Generic attribute) h1e_mod (pauxy.systems.generic.Generic attribute) H5EstimatorHelper (class in pauxy.estimators.utils) h5f (pauxy.estimators.handler.Estimators attribute) HartreeFock (class in pauxy.trial_wavefunction.hartree_fock) header (pauxy.estimators.back_propagation.BackPropagation attribute) (pauxy.estimators.itcf.ITCF attribute) (pauxy.estimators.mixed.Mixed attribute)

hijkl() (pauxy.systems.generic.Generic method) HirschSpin (class in pauxy.propagation.hubbard) Hubbard (class in pauxy.systems.hubbard) HubbardContinuous (class in pauxy.propagation.hubbard)

I

ifft_wavefunction() (in module pauxy.utils.fft) increment() (pauxy.estimators.utils.H5EstimatorHelper method) increment_file_number() (pauxy.estimators.handler.Estimators method) increment_tau_ghf_stable() (pauxy.estimators.itcf.ITCF method) increment_tau_ghf_unstable() (pauxy.estimators.itcf.ITCF method) increment_tau_uhf_stable() (pauxy.estimators.itcf.ITCF method) increment_tau_uhf_unstable() (pauxy.estimators.itcf.ITCF method) index (pauxy.estimators.utils.H5EstimatorHelper attribute) init_communicator() (in module pauxy.qmc.calc)

initial_greens_function_ghf() (pauxy.estimators.itcf.ITCF method) initial_greens_function_uhf() (pauxy.estimators.itcf.ITCF method) initialise() (pauxy.trial_wavefunction.uhf.UHF method) inverse_overlap() (pauxy.walkers.multi_ghf.MultiGHFWalker method) (pauxy.walkers.single_det.SingleDetWalker method) is_class() (in module pauxy.utils.misc) is_h5file() (in module pauxy.utils.misc) ITCF (class in pauxy.estimators.itcf) iut_fac (pauxy.qmc.options.QMCOpts attribute)

K

key (pauxy.estimators.itcf.ITCF attribute) (pauxy.estimators.mixed.Mixed attribute) kinetic() (in module pauxy.systems.hubbard) kinetic_ghf() (in module pauxy.propagation.operations) kinetic_importance_sampling() (pauxy.propagation.hubbard.HirschSpin method)

kinetic_kspace() (in module pauxy.propagation.hubbard) kinetic_pinning() (in module pauxy.systems.hubbard) kinetic_pinning_alt() (in module pauxy.systems.hubbard) kinetic_real() (in module pauxy.propagation.operations) kpoints() (in module pauxy.systems.hubbard) kspace_unit (pauxy.estimators.itcf.ITCF attribute)

L

local_energy() (in module pauxy.estimators.mixed) (pauxy.walkers.multi_ghf.MultiGHFWalker method) (pauxy.walkers.single_det.SingleDetWalker method)

local_energy_bound (pauxy.qmc.options.QMCOpts attribute) local_energy_bound() (in module pauxy.propagation.operations) local_energy_multi_det() (in module pauxy.estimators.mixed)

M

mean_local_energy (pauxy.qmc.options.QMCOpts attribute) merge_dicts() (in module pauxy.utils.misc) mf_nsq (pauxy.qmc.options.QMCOpts attribute) mf_shift (pauxy.qmc.options.QMCOpts attribute) mix_density() (pauxy.trial_wavefunction.uhf.UHF method)

Mixed (class in pauxy.estimators.mixed) modified_cholesky() (in module pauxy.utils.linalg) molecular_orbitals_rhf() (in module pauxy.utils.linalg) molecular_orbitals_uhf() (in module pauxy.utils.linalg) MultiDeterminant (class in pauxy.trial_wavefunction.multi_determinant) MultiGHFWalker (class in pauxy.walkers.multi_ghf)

N

names (pauxy.estimators.mixed.Mixed attribute) nbasis (pauxy.systems.hubbard.Hubbard attribute) nbp (pauxy.estimators.handler.Estimators attribute) nchol (pauxy.systems.generic.Generic attribute) ndown (pauxy.systems.hubbard.Hubbard attribute) ne (pauxy.systems.hubbard.Hubbard attribute) nfields (pauxy.systems.generic.Generic attribute) nmax (pauxy.estimators.back_propagation.BackPropagation attribute) (pauxy.estimators.itcf.ITCF attribute)

nmeasure (pauxy.estimators.mixed.Mixed attribute) nprocs (pauxy.qmc.afqmc.AFQMC attribute) nprop_tot (pauxy.estimators.handler.Estimators attribute) nreg (pauxy.estimators.back_propagation.BackPropagation attribute) (pauxy.estimators.mixed.Mixed attribute) nup (pauxy.systems.hubbard.Hubbard attribute) nx (pauxy.systems.hubbard.Hubbard attribute) ny (pauxy.systems.hubbard.Hubbard attribute)

O

orbs_from_dset() (in module pauxy.utils.io) orthogonalise() (pauxy.walkers.handler.Walkers method)

output (pauxy.estimators.back_propagation.BackPropagation attribute) (pauxy.estimators.mixed.Mixed attribute), [1] overlap() (in module pauxy.utils.linalg)

P

pair_branch() (pauxy.walkers.handler.Walkers method) pauxy.analysis (module) pauxy.analysis.correlation (module) pauxy.analysis.extraction (module) pauxy.estimators (module) pauxy.estimators.back_propagation (module) pauxy.estimators.handler (module) pauxy.estimators.itcf (module) pauxy.estimators.mixed (module) pauxy.estimators.utils (module) pauxy.propagation (module) pauxy.propagation.generic (module) pauxy.propagation.hubbard (module) pauxy.propagation.operations (module) pauxy.propagation.utils (module) pauxy.qmc (module) pauxy.qmc.afqmc (module) pauxy.qmc.calc (module) pauxy.qmc.options (module) pauxy.systems (module) pauxy.systems.generic (module) pauxy.systems.hubbard (module) pauxy.systems.utils (module) pauxy.trial_wavefunction (module) pauxy.trial_wavefunction.free_electron (module) pauxy.trial_wavefunction.hartree_fock (module) pauxy.trial_wavefunction.multi_determinant (module) pauxy.trial_wavefunction.uhf (module)

pauxy.trial_wavefunction.utils (module) pauxy.utils (module) pauxy.utils.fft (module) pauxy.utils.io (module) pauxy.utils.linalg (module) pauxy.utils.misc (module) pauxy.walkers (module) pauxy.walkers.handler (module) pauxy.walkers.multi_ghf (module) pauxy.walkers.single_det (module) pop_control() (pauxy.walkers.handler.Walkers method) print_header() (pauxy.estimators.mixed.Mixed method) print_key() (pauxy.estimators.mixed.Mixed method) print_section_header() (in module pauxy.utils.misc) print_step() (pauxy.estimators.back_propagation.BackPropagation method) (pauxy.estimators.handler.Estimators method) (pauxy.estimators.itcf.ITCF method) (pauxy.estimators.mixed.Mixed method) print_sys_info() (in module pauxy.utils.misc) projected_energy() (pauxy.estimators.mixed.Mixed method) propagate_potential_auxf() (in module pauxy.propagation.operations) propagate_single() (in module pauxy.propagation.operations) propagate_walker_constrained() (pauxy.propagation.hubbard.HirschSpin method) propagate_walker_free() (pauxy.propagation.hubbard.HirschSpin method) propagators (pauxy.qmc.afqmc.AFQMC attribute) psi (pauxy.qmc.afqmc.AFQMC attribute) (pauxy.trial_wavefunction.uhf.UHF attribute) push() (pauxy.estimators.utils.H5EstimatorHelper method)

Q

qmc (pauxy.qmc.afqmc.AFQMC attribute)

QMCOpts (class in pauxy.qmc.options) qmcpack_wfn_namelist() (in module pauxy.utils.io)

R

random_starting_point() (pauxy.trial_wavefunction.uhf.UHF method) rank (pauxy.qmc.afqmc.AFQMC attribute) rdm (pauxy.estimators.back_propagation.BackPropagation attribute) rdm_output (pauxy.estimators.back_propagation.BackPropagation attribute) read_fortran_complex_numbers() (in module pauxy.utils.io) read_input() (in module pauxy.qmc.calc) read_integrals() (pauxy.systems.generic.Generic method) read_phfmol() (in module pauxy.utils.io) read_qmcpack_nomsd_hdf5() (in module pauxy.utils.io) read_qmcpack_phmsd_hdf5() (in module pauxy.utils.io) read_qmcpack_wfn() (in module pauxy.utils.io) read_qmcpack_wfn_hdf() (in module pauxy.utils.io) read_walkers() (pauxy.walkers.handler.Walkers method)

recompute_greens_function() (pauxy.walkers.handler.Walkers method) regularise_matrix_inverse() (in module pauxy.utils.linalg) reortho() (in module pauxy.utils.linalg) (pauxy.walkers.multi_ghf.MultiGHFWalker method) (pauxy.walkers.single_det.SingleDetWalker method) reortho_excite() (pauxy.walkers.single_det.SingleDetWalker method) reset() (pauxy.estimators.handler.Estimators method) (pauxy.estimators.utils.H5EstimatorHelper method) (pauxy.walkers.handler.Walkers method) root (pauxy.qmc.afqmc.AFQMC attribute) rotated_greens_function() (pauxy.walkers.single_det.SingleDetWalker method) rspace_unit (pauxy.estimators.itcf.ITCF attribute) run() (pauxy.qmc.afqmc.AFQMC method)

S

scipy_fftconvolve() (in module pauxy.estimators.utils) seed (pauxy.qmc.afqmc.AFQMC attribute) self_consistant() (pauxy.trial_wavefunction.uhf.UHF method) serialise() (in module pauxy.utils.misc) set_buffer() (pauxy.walkers.single_det.SingleDetWalker method) set_info() (in module pauxy.analysis.extraction) set_rng_seed() (in module pauxy.qmc.calc) set_total_weight() (pauxy.walkers.handler.Walkers method) set_walker_from_buffer() (pauxy.walkers.handler.Walkers method) setup_calculation() (in module pauxy.qmc.calc) setup_output() (pauxy.estimators.back_propagation.BackPropagation method) (pauxy.estimators.mixed.Mixed method)

setup_parallel() (in module pauxy.qmc.calc) setup_timers() (pauxy.qmc.afqmc.AFQMC method) sha1 (pauxy.qmc.afqmc.AFQMC attribute) sherman_morrison() (in module pauxy.utils.linalg) SingleDetWalker (class in pauxy.walkers.single_det) sparse_cutoff (pauxy.systems.generic.Generic attribute) spgf (pauxy.estimators.itcf.ITCF attribute) spgf_global (pauxy.estimators.itcf.ITCF attribute) store (pauxy.estimators.utils.H5EstimatorHelper attribute) system (pauxy.qmc.afqmc.AFQMC attribute)

T

T (pauxy.systems.hubbard.Hubbard attribute) t (pauxy.systems.hubbard.Hubbard attribute) to_file() (pauxy.estimators.itcf.ITCF method) to_json() (in module pauxy.utils.io) to_qmcpack_ascii() (pauxy.trial_wavefunction.multi_determinant.MultiDeterminant method)

to_qmcpack_complex() (in module pauxy.utils.io) to_qmcpack_index() (in module pauxy.utils.io) to_sparse() (in module pauxy.utils.io) transform_matrix() (in module pauxy.systems.hubbard) trial (pauxy.qmc.afqmc.AFQMC attribute) two_body() (pauxy.propagation.hubbard.HirschSpin method)

U

U (pauxy.systems.hubbard.Hubbard attribute) UHF (class in pauxy.trial_wavefunction.uhf) unit_test() (in module pauxy.utils.misc) update() (pauxy.estimators.handler.Estimators method) (pauxy.estimators.itcf.ITCF method) (pauxy.estimators.mixed.Mixed method) update_ghf() (pauxy.estimators.back_propagation.BackPropagation method) update_greens_function_ghf() (pauxy.propagation.hubbard.HirschSpin method)

update_greens_function_uhf() (pauxy.propagation.hubbard.HirschSpin method) update_inverse_overlap() (pauxy.walkers.multi_ghf.MultiGHFWalker method) (pauxy.walkers.single_det.SingleDetWalker method) update_overlap() (pauxy.walkers.multi_ghf.MultiGHFWalker method) (pauxy.walkers.single_det.SingleDetWalker method) update_stack() (in module pauxy.utils.misc) update_uhf() (pauxy.estimators.back_propagation.BackPropagation method) ut_fac (pauxy.qmc.options.QMCOpts attribute) uuid (pauxy.qmc.afqmc.AFQMC attribute)

V

variational_energy() (in module pauxy.estimators.mixed) variational_energy_multi_det() (in module pauxy.estimators.mixed)

variational_energy_ortho_det() (in module pauxy.estimators.mixed) variational_energy_single_det() (in module pauxy.estimators.mixed)

W

Walkers (class in pauxy.walkers.handler) write_input() (in module pauxy.utils.io) write_integrals() (pauxy.systems.generic.Generic method) write_nomsd() (in module pauxy.utils.io) write_nomsd_single() (in module pauxy.utils.io)

write_phfmol_wavefunction() (in module pauxy.utils.io) write_phmsd() (in module pauxy.utils.io) write_qmcpack_dense() (in module pauxy.utils.io) write_qmcpack_sparse() (in module pauxy.utils.io) write_qmcpack_wfn() (in module pauxy.utils.io) write_walkers() (pauxy.walkers.handler.Walkers method)

Z

zero() (pauxy.estimators.back_propagation.BackPropagation method) (pauxy.estimators.itcf.ITCF method) (pauxy.estimators.mixed.Mixed method)