Index

_

__init__() (pydmqmc.utils.ParallelHelper method)

A

allocate_reduce_buffers() (pydmqmc.utils.ParallelHelper method) allreduce_sum() (pydmqmc.utils.ParallelHelper method)

Analytic (class in pydmqmc.methods) AsymmetricBlochDMQMC (class in pydmqmc.methods)

B

bitarray_to_integer() (in module pydmqmc.utils) bitarrays (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property)

broadcast() (pydmqmc.utils.ParallelHelper method) bufshape (pydmqmc.utils.ParallelHelper property) bufsize (pydmqmc.utils.ParallelHelper property)

C

comm (pydmqmc.utils.ParallelHelper property)

concate_bitarrays_to_label() (in module pydmqmc.utils)

D

density_matrix (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.SymmetricBlochDMQMC property) DensityMatrixQMC (class in pydmqmc.methods)

do_report() (pydmqmc.methods.AsymmetricBlochDMQMC method) (pydmqmc.methods.DensityMatrixQMC method) (pydmqmc.methods.InteractionPictureDMQMC method) (pydmqmc.methods.Iterative method) (pydmqmc.methods.SymmetricBlochDMQMC method)

E

eigenvalues (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) energies (pydmqmc.methods.FullConfigurationInteraction property) energy_expectation() (in module pydmqmc.report) energy_numerator() (in module pydmqmc.report)

enroll() (pydmqmc.report_registry method) euler() (in module pydmqmc.utils) excitation_matrix (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) extract_bitarrays_from_label() (in module pydmqmc.utils)

F

final_beta (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.SymmetricBlochDMQMC property)

FullConfigurationInteraction (class in pydmqmc.methods) functions (pydmqmc.report_registry attribute)

G

generate_determinant_bitarrays() (pydmqmc.systems.Integral method) (pydmqmc.systems.MatrixHamiltonian method) (pydmqmc.systems.System method) generate_excitation_matrix() (pydmqmc.systems.Integral method) (pydmqmc.systems.MatrixHamiltonian method) (pydmqmc.systems.System method) generate_hamiltonian() (pydmqmc.systems.Integral method) generate_ijab_symmetries_array() (in module pydmqmc.utils) generate_renorm_excitation() (pydmqmc.systems.Integral method) get_bitarray_integers() (pydmqmc.systems.Integral method) (pydmqmc.systems.MatrixHamiltonian method) (pydmqmc.systems.System method)

get_double_perm() (in module pydmqmc.utils) get_ex_info() (in module pydmqmc.utils) get_iocc() (in module pydmqmc.utils) get_nex() (in module pydmqmc.utils) get_occ() (in module pydmqmc.utils) get_requirements() (pydmqmc.report_registry method) get_rng_seed() (pydmqmc.utils.ParallelHelper method) get_single_perm() (in module pydmqmc.utils) get_virtual_orbitals() (pydmqmc.systems.Integral method) (pydmqmc.systems.MatrixHamiltonian method) (pydmqmc.systems.System method) ground_state_pg (pydmqmc.systems.Integral property)

H

h0e (pydmqmc.systems.Integral property) h1e (pydmqmc.systems.Integral property) h2e (pydmqmc.systems.Integral property)

hamiltonian (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property)

I

imax (pydmqmc.utils.ParallelHelper property) imin (pydmqmc.utils.ParallelHelper property) input_file (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) integer_to_bitarray() (in module pydmqmc.utils) Integral (class in pydmqmc.systems) InteractionPictureDMQMC (class in pydmqmc.methods) is_complex (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property)

is_reporter (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property) is_root (pydmqmc.utils.ParallelHelper property) Iterative (class in pydmqmc.methods)

K

keys() (pydmqmc.report_registry method)

L

list_requirements() (pydmqmc.report_registry method)

M

MatrixHamiltonian (class in pydmqmc.systems) max_symmetry (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property)

Method (class in pydmqmc.methods)

N

n_alpha (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) n_beta (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) n_determinants (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property)

n_electrons (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) n_orbitals (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) n_virtual (pydmqmc.systems.Integral property)

O

orb_sym() (in module pydmqmc.utils) orbital_pg_symmetry (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property)

orbitals (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property)

P

parallel (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property) (pydmqmc.utils.ParallelHelper property) parallel_euler() (in module pydmqmc.utils) parallel_is_parent (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property) parallel_rank (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property) parallel_rk4() (in module pydmqmc.utils) parallel_size (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property)

ParallelHelper (class in pydmqmc.utils) parse_method() (pydmqmc.methods.AsymmetricBlochDMQMC method) (pydmqmc.methods.DensityMatrixQMC method) (pydmqmc.methods.InteractionPictureDMQMC method) (pydmqmc.methods.Iterative method) (pydmqmc.methods.SymmetricBlochDMQMC method) pg_mask (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) pg_sym_conj() (in module pydmqmc.utils) pg_sym_cross_prod() (in module pydmqmc.utils) print() (pydmqmc.utils.ParallelHelper method) print_eigenvalues() (pydmqmc.systems.Integral method) print_report() (pydmqmc.systems.Integral method) print_symmetry_table() (pydmqmc.systems.Integral method) prob_double (pydmqmc.systems.Integral property) prob_single (pydmqmc.systems.Integral property)

R

ran_calculation (pydmqmc.methods.Analytic property) (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.FullConfigurationInteraction property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.Method property) (pydmqmc.methods.SymmetricBlochDMQMC property) random_bitarray_symspace() (pydmqmc.systems.Integral method) rank (pydmqmc.utils.ParallelHelper property) ref_determinant (pydmqmc.systems.Integral property) ref_energy (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) report (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property) report_registry (in module pydmqmc) report_requirements (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property)

report_values (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.SymmetricBlochDMQMC property) requirements (pydmqmc.report_registry attribute) reset_rng() (pydmqmc.methods.AsymmetricBlochDMQMC method) (pydmqmc.methods.DensityMatrixQMC method) (pydmqmc.methods.InteractionPictureDMQMC method) (pydmqmc.methods.Iterative method) (pydmqmc.methods.SymmetricBlochDMQMC method) rk4() (in module pydmqmc.utils) root (pydmqmc.utils.ParallelHelper property) run() (pydmqmc.methods.Analytic method) (pydmqmc.methods.AsymmetricBlochDMQMC method) (pydmqmc.methods.DensityMatrixQMC method) (pydmqmc.methods.FullConfigurationInteraction method) (pydmqmc.methods.InteractionPictureDMQMC method) (pydmqmc.methods.Iterative method) (pydmqmc.methods.Method method) (pydmqmc.methods.SymmetricBlochDMQMC method)

S

safe_noncollective() (pydmqmc.utils.ParallelHelper method) save_array() (in module pydmqmc.utils) save_data() (pydmqmc.methods.AsymmetricBlochDMQMC method) (pydmqmc.methods.DensityMatrixQMC method) (pydmqmc.methods.FullConfigurationInteraction method) (pydmqmc.methods.InteractionPictureDMQMC method) (pydmqmc.methods.Iterative method) (pydmqmc.methods.SymmetricBlochDMQMC method) save_report() (in module pydmqmc.utils) sc0() (in module pydmqmc.utils) sc1() (in module pydmqmc.utils) sc2() (in module pydmqmc.utils) setup() (pydmqmc.methods.AsymmetricBlochDMQMC method) (pydmqmc.methods.DensityMatrixQMC method) (pydmqmc.methods.InteractionPictureDMQMC method) (pydmqmc.methods.Iterative method) (pydmqmc.methods.SymmetricBlochDMQMC method)

size (pydmqmc.utils.ParallelHelper property) spin_polarization (pydmqmc.systems.Integral property) spin_polarizations (pydmqmc.systems.Integral property) (pydmqmc.systems.MatrixHamiltonian property) (pydmqmc.systems.System property) SymmetricBlochDMQMC (class in pydmqmc.methods) symmetry (pydmqmc.systems.Integral property) System (class in pydmqmc.systems) system (pydmqmc.methods.Analytic property) (pydmqmc.methods.AsymmetricBlochDMQMC property) (pydmqmc.methods.DensityMatrixQMC property) (pydmqmc.methods.FullConfigurationInteraction property) (pydmqmc.methods.InteractionPictureDMQMC property) (pydmqmc.methods.Iterative property) (pydmqmc.methods.Method property) (pydmqmc.methods.SymmetricBlochDMQMC property)

T

trace() (in module pydmqmc.report)

U

unrestricted_HF (pydmqmc.systems.Integral property)

V

von_neumann_expectation() (in module pydmqmc.report)

von_neumann_numerator() (in module pydmqmc.report)

W

wavefunctions (pydmqmc.methods.FullConfigurationInteraction property)

Z

zero_hamiltonian() (pydmqmc.systems.Integral method) (pydmqmc.systems.MatrixHamiltonian method) (pydmqmc.systems.System method)