Index

C

convert_from_reduced_unit() (in module ipie.qmc.options)

cplx (ipie.qmc.options.QMCOpts attribute)

D

determine_wavefunction_type() (in module ipie.utils.io)

diagonalise_sorted() (in module ipie.utils.linalg) dotdict (class in ipie.utils.misc)

E

exponentiate_matrix() (in module ipie.utils.linalg) extract_bp_estimates() (in module ipie.analysis.extraction) extract_data() (in module ipie.analysis.extraction) extract_data_from_textfile() (in module ipie.analysis.extraction) extract_data_sets() (in module ipie.analysis.extraction)

extract_hdf5_data() (in module ipie.analysis.extraction) extract_mixed_estimates() (in module ipie.analysis.extraction) extract_observable() (in module ipie.analysis.extraction) extract_rdm() (in module ipie.analysis.extraction) extract_test_data_hdf5() (in module ipie.analysis.extraction)

F

fcidump_header() (in module ipie.utils.io) fft_wavefunction() (in module ipie.legacy.utils.fft) format_fixed_width_cmplx() (in module ipie.utils.io) format_fixed_width_floats() (in module ipie.utils.io)

format_fixed_width_strings() (in module ipie.utils.io) from_qmcpack_complex() (in module ipie.utils.io) from_qmcpack_dense() (in module ipie.utils.io) from_qmcpack_sparse() (in module ipie.utils.io)

G

gab_mod() (in module ipie.estimators.utils) gab_spin() (in module ipie.estimators.utils) Generic (class in ipie.systems.generic) get_from_dict() (in module ipie.utils.misc) get_git_info() (in module ipie.utils.misc) get_input_value() (in module ipie.utils.io) get_metadata() (in module ipie.analysis.extraction)

get_node_mem() (in module ipie.utils.misc) get_numeric_names() (in module ipie.utils.misc) get_ortho_ao_mod() (in module ipie.utils.linalg) get_orthoAO() (in module ipie.utils.linalg) get_param() (in module ipie.analysis.extraction) get_sys_param() (in module ipie.analysis.extraction) get_system() (in module ipie.systems.utils)

H

H5EstimatorHelper (class in ipie.estimators.utils)

I

ifft_wavefunction() (in module ipie.legacy.utils.fft) increment() (ipie.estimators.utils.H5EstimatorHelper method) index (ipie.estimators.utils.H5EstimatorHelper attribute) ipie.analysis module ipie.analysis.extraction module ipie.estimators module ipie.estimators.utils module ipie.legacy.utils.fft module ipie.propagation module ipie.propagation.operations module ipie.qmc module ipie.qmc.options module

ipie.systems module ipie.systems.generic module ipie.systems.utils module ipie.trial_wavefunction module ipie.utils module ipie.utils.io module ipie.utils.linalg module ipie.utils.misc module is_class() (in module ipie.utils.misc) is_cupy() (in module ipie.utils.misc) is_h5file() (in module ipie.utils.misc) iut_fac (ipie.qmc.options.QMCOpts attribute)

K

kinetic_real() (in module ipie.propagation.operations)

kinetic_spin_real_batch() (in module ipie.propagation.operations)

L

local_energy_bound (ipie.qmc.options.QMCOpts attribute)

M

mean_local_energy (ipie.qmc.options.QMCOpts attribute) merge_dicts() (in module ipie.utils.misc) mf_nsq (ipie.qmc.options.QMCOpts attribute) mf_shift (ipie.qmc.options.QMCOpts attribute) minor_mask() (in module ipie.utils.linalg) minor_mask4() (in module ipie.utils.linalg) modified_cholesky() (in module ipie.utils.linalg) module ipie.analysis ipie.analysis.extraction ipie.estimators ipie.estimators.utils ipie.legacy.utils.fft ipie.propagation ipie.propagation.operations ipie.qmc ipie.qmc.options ipie.systems ipie.systems.generic ipie.systems.utils ipie.trial_wavefunction ipie.utils ipie.utils.io ipie.utils.linalg ipie.utils.misc

molecular_orbitals_rhf() (in module ipie.utils.linalg) molecular_orbitals_uhf() (in module ipie.utils.linalg)

N

ndown (ipie.systems.generic.Generic attribute) ne (ipie.systems.generic.Generic attribute)

nelec (ipie.systems.generic.Generic attribute) nup (ipie.systems.generic.Generic attribute)

O

orbs_from_dset() (in module ipie.utils.io)

overlap() (in module ipie.utils.linalg)

P

print_env_info() (in module ipie.utils.misc) print_section_header() (in module ipie.utils.misc)

push() (ipie.estimators.utils.H5EstimatorHelper method) push_to_chunk() (ipie.estimators.utils.H5EstimatorHelper method)

Q

QMCOpts (class in ipie.qmc.options)

R

read_fortran_complex_numbers() (in module ipie.utils.io) read_hamiltonian() (in module ipie.utils.io) read_noci_wavefunction() (in module ipie.utils.io) read_particle_hole_wavefunction() (in module ipie.utils.io) read_qmcpack_nomsd_hdf5() (in module ipie.utils.io) read_qmcpack_phmsd_hdf5() (in module ipie.utils.io)

read_qmcpack_wfn() (in module ipie.utils.io) read_qmcpack_wfn_hdf() (in module ipie.utils.io) read_single_det_wavefunction() (in module ipie.utils.io) read_wavefunction() (in module ipie.utils.io) regularise_matrix_inverse() (in module ipie.utils.linalg) reortho() (in module ipie.utils.linalg) reset() (ipie.estimators.utils.H5EstimatorHelper method)

S

serialise() (in module ipie.utils.misc) set_info() (in module ipie.analysis.extraction)

sherman_morrison() (in module ipie.utils.linalg) store (ipie.estimators.utils.H5EstimatorHelper attribute)

T

timeit() (in module ipie.utils.misc) to_json() (in module ipie.utils.io)

to_numpy() (in module ipie.utils.misc) to_qmcpack_complex() (in module ipie.utils.io) to_sparse() (in module ipie.utils.io)

U

update_stack() (in module ipie.utils.misc)

ut_fac (ipie.qmc.options.QMCOpts attribute)

W

write_hamiltonian() (in module ipie.utils.io) write_json_input_file() (in module ipie.utils.io) write_noci_wavefunction() (in module ipie.utils.io) write_nomsd() (in module ipie.utils.io) write_nomsd_single() (in module ipie.utils.io) write_particle_hole_wavefunction() (in module ipie.utils.io)

write_phmsd() (in module ipie.utils.io) write_qmcpack_dense() (in module ipie.utils.io) write_qmcpack_sparse() (in module ipie.utils.io) write_qmcpack_wfn() (in module ipie.utils.io) write_single_det_wavefunction() (in module ipie.utils.io) write_wavefunction() (in module ipie.utils.io)