Index

A

accumulate_position_grad() (jqmc.determinant.Geminal_data method) (jqmc.hamiltonians.Hamiltonian_data method) (jqmc.jastrow_factor.Jastrow_data method) (jqmc.wavefunction.Wavefunction_data method) alat (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) ang_moms (jqmc.coulomb_potential.Coulomb_potential_data attribute) angular_momentums (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute) ansatz_type (class in jqmc.jqmc_tool) ao (jqmc.jqmc_tool.orbital_type attribute) ao_full (jqmc.jqmc_tool.orbital_type attribute)

ao_large (jqmc.jqmc_tool.orbital_type attribute) ao_medium (jqmc.jqmc_tool.orbital_type attribute) ao_small (jqmc.jqmc_tool.orbital_type attribute) AOs_cart_data (class in jqmc.atomic_orbital) aos_data (jqmc.molecular_orbital.MOs_data attribute) AOs_sphe_data (class in jqmc.atomic_orbital) apply_block_update() (jqmc.determinant.Geminal_data method) (jqmc.jastrow_factor.Jastrow_data method) apply_block_updates() (jqmc.wavefunction.Wavefunction_data method) apply_diff_mask() (in module jqmc.diff_mask) apply_update() (jqmc.wavefunction.VariationalParameterBlock method) atomic_labels (jqmc.structure.Structure_data attribute) atomic_numbers (jqmc.structure.Structure_data attribute)

B

bare_w_L (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property)

C

cell (jqmc.structure.Structure_data property) coefficients (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute) (jqmc.coulomb_potential.Coulomb_potential_data attribute) collect_param_grads() (jqmc.determinant.Geminal_data method) (jqmc.jastrow_factor.Jastrow_data method) (jqmc.wavefunction.Wavefunction_data method) comput_param_deriv (jqmc.jqmc_mcmc.MCMC property) comput_position_deriv (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) compute_AOs() (in module jqmc.atomic_orbital) compute_AOs_grad() (in module jqmc.atomic_orbital) compute_AOs_laplacian() (in module jqmc.atomic_orbital) compute_AS_regularization_factor() (in module jqmc.determinant) compute_AS_regularization_factor_fast_update() (in module jqmc.determinant) compute_bare_coulomb_potential() (in module jqmc.coulomb_potential) compute_bare_coulomb_potential_el_el() (in module jqmc.coulomb_potential) compute_bare_coulomb_potential_el_ion() (in module jqmc.coulomb_potential) compute_bare_coulomb_potential_el_ion_element_wise() (in module jqmc.coulomb_potential) compute_bare_coulomb_potential_ion_ion() (in module jqmc.coulomb_potential) compute_coulomb_potential() (in module jqmc.coulomb_potential) compute_det_geminal_all_elements() (in module jqmc.determinant) compute_discretized_bare_coulomb_potential_el_ion_element_wise() (in module jqmc.coulomb_potential) compute_discretized_kinetic_energy() (in module jqmc.wavefunction) compute_discretized_kinetic_energy_fast_update() (in module jqmc.wavefunction) compute_ecp_coulomb_potential() (in module jqmc.coulomb_potential) compute_ecp_local_parts_all_pairs() (in module jqmc.coulomb_potential) compute_ecp_non_local_part_all_pairs_jax_weights_grid_points() (in module jqmc.coulomb_potential) compute_ecp_non_local_parts_all_pairs() (in module jqmc.coulomb_potential) compute_ecp_non_local_parts_nearest_neighbors() (in module jqmc.coulomb_potential) compute_ecp_non_local_parts_nearest_neighbors_fast_update() (in module jqmc.coulomb_potential) compute_geminal_all_elements() (in module jqmc.determinant) compute_geminal_dn_one_column_elements() (in module jqmc.determinant)

compute_geminal_up_one_row_elements() (in module jqmc.determinant) compute_grads_and_laplacian_Jastrow_one_body() (in module jqmc.jastrow_factor) compute_grads_and_laplacian_Jastrow_part() (in module jqmc.jastrow_factor) compute_grads_and_laplacian_Jastrow_three_body() (in module jqmc.jastrow_factor) compute_grads_and_laplacian_Jastrow_two_body() (in module jqmc.jastrow_factor) compute_grads_and_laplacian_ln_Det() (in module jqmc.determinant) compute_grads_and_laplacian_ln_Det_fast() (in module jqmc.determinant) compute_Jastrow_one_body() (in module jqmc.jastrow_factor) compute_Jastrow_part() (in module jqmc.jastrow_factor) compute_Jastrow_three_body() (in module jqmc.jastrow_factor) compute_Jastrow_two_body() (in module jqmc.jastrow_factor) compute_kinetic_energy() (in module jqmc.wavefunction) compute_kinetic_energy_all_elements() (in module jqmc.wavefunction) compute_kinetic_energy_all_elements_fast_update() (in module jqmc.wavefunction) compute_local_energy() (in module jqmc.hamiltonians) compute_MOs() (in module jqmc.molecular_orbital) compute_MOs_grad() (in module jqmc.molecular_orbital) compute_MOs_laplacian() (in module jqmc.molecular_orbital) compute_orb_api (jqmc.determinant.Geminal_data property) (jqmc.jastrow_factor.Jastrow_three_body_data property) compute_orb_grad_api (jqmc.determinant.Geminal_data property) compute_orb_laplacian_api (jqmc.determinant.Geminal_data property) compute_quantum_force() (in module jqmc.wavefunction) compute_ratio_determinant_part() (in module jqmc.determinant) compute_ratio_Jastrow_part() (in module jqmc.jastrow_factor) convert_from_MOs_to_AOs() (jqmc.determinant.Geminal_data class method) coords (jqmc.diff_mask.DiffMask attribute) core_electrons (jqmc.jastrow_factor.Jastrow_one_body_data attribute) Coulomb_potential_data (class in jqmc.coulomb_potential) coulomb_potential_data (jqmc.hamiltonians.Hamiltonian_data attribute) cutoff (jqmc.jastrow_factor.Jastrow_NN_data attribute) (jqmc.jastrow_factor.NNJastrow attribute) (jqmc.jastrow_factor.NNJastrow.PhysNetRadialLayer attribute)

D

de_L_dR (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) de_L_dr_dn (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) de_L_dr_up (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) DiffMask (class in jqmc.diff_mask) dln_Psi_dc (jqmc.jqmc_mcmc.MCMC property) dln_Psi_dR (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property)

dln_Psi_dr_dn (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) dln_Psi_dr_up (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) domega_dr_dn (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) domega_dr_up (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property)

E

e_L (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) (jqmc.jqmc_mcmc.MCMC property) e_L2 (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) (jqmc.jqmc_mcmc.MCMC property) ecp_flag (jqmc.coulomb_potential.Coulomb_potential_data attribute) element_symbols (jqmc.structure.Structure_data attribute)

evaluate_determinant() (in module jqmc.wavefunction) evaluate_jastrow() (in module jqmc.wavefunction) evaluate_ln_wavefunction() (in module jqmc.wavefunction) evaluate_swct_domega() (in module jqmc.swct) evaluate_swct_omega() (in module jqmc.swct) evaluate_wavefunction() (in module jqmc.wavefunction) exponents (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute) (jqmc.coulomb_potential.Coulomb_potential_data attribute)

F

flat_shape (jqmc.jastrow_factor.Jastrow_NN_data attribute)

flatten_fn (jqmc.jastrow_factor.Jastrow_NN_data property) flatten_param_grads() (jqmc.wavefunction.Wavefunction_data method)

G

Geminal_data (class in jqmc.determinant) geminal_data (jqmc.wavefunction.Wavefunction_data attribute) get_aF() (jqmc.jqmc_gfmc.GFMC_n method) (jqmc.jqmc_mcmc.MCMC method) get_dln_WF() (jqmc.jqmc_mcmc.MCMC method) get_E() (jqmc.jqmc_gfmc.GFMC_n method) (jqmc.jqmc_gfmc.GFMC_t method) (jqmc.jqmc_mcmc.MCMC method)

get_gF() (jqmc.jqmc_mcmc.MCMC method) get_variational_blocks() (jqmc.wavefunction.Wavefunction_data method) GFMC_n (class in jqmc.jqmc_gfmc) GFMC_t (class in jqmc.jqmc_gfmc)

H

hamiltonian_convert_wavefunction() (in module jqmc.jqmc_tool) Hamiltonian_data (class in jqmc.hamiltonians) hamiltonian_data (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) (jqmc.jqmc_mcmc.MCMC property)

hamiltonian_show_info() (in module jqmc.jqmc_tool) hamiltonian_to_xyz() (in module jqmc.jqmc_tool) hidden_dim (jqmc.jastrow_factor.Jastrow_NN_data attribute) (jqmc.jastrow_factor.NNJastrow attribute) (jqmc.jastrow_factor.NNJastrow.PauliNetBlock attribute)

I

init_from_structure() (jqmc.jastrow_factor.Jastrow_NN_data class method) init_jastrow_one_body_data() (jqmc.jastrow_factor.Jastrow_one_body_data class method)

init_jastrow_three_body_data() (jqmc.jastrow_factor.Jastrow_three_body_data class method) init_jastrow_two_body_data() (jqmc.jastrow_factor.Jastrow_two_body_data class method)

J

j_matrix (jqmc.jastrow_factor.Jastrow_three_body_data attribute) jagp (jqmc.jqmc_tool.ansatz_type attribute) jastrow_1b_param (jqmc.jastrow_factor.Jastrow_one_body_data attribute) jastrow_2b_param (jqmc.jastrow_factor.Jastrow_two_body_data attribute) Jastrow_data (class in jqmc.jastrow_factor) jastrow_data (jqmc.wavefunction.Wavefunction_data attribute) Jastrow_NN_data (class in jqmc.jastrow_factor) jastrow_nn_data (jqmc.jastrow_factor.Jastrow_data attribute) Jastrow_one_body_data (class in jqmc.jastrow_factor) jastrow_one_body_data (jqmc.jastrow_factor.Jastrow_data attribute) Jastrow_three_body_data (class in jqmc.jastrow_factor) jastrow_three_body_data (jqmc.jastrow_factor.Jastrow_data attribute) Jastrow_two_body_data (class in jqmc.jastrow_factor) jastrow_two_body_data (jqmc.jastrow_factor.Jastrow_data attribute) jqmc module jqmc.atomic_orbital module jqmc.coulomb_potential module jqmc.determinant module jqmc.diff_mask module jqmc.function_collections module jqmc.hamiltonians module

jqmc.header_footer module jqmc.jastrow_factor module jqmc.jqmc_cli module jqmc.jqmc_gfmc module jqmc.jqmc_mcmc module jqmc.jqmc_miscs module jqmc.jqmc_tool module jqmc.jqmc_utility module jqmc.molecular_orbital module jqmc.setting module jqmc.structure module jqmc.swct module jqmc.trexio_wrapper module jqmc.wavefunction module jsd (jqmc.jqmc_tool.ansatz_type attribute)

L

lambda_matrix (jqmc.determinant.Geminal_data attribute) lattice_vec_a (jqmc.structure.Structure_data property) lattice_vec_b (jqmc.structure.Structure_data property) lattice_vec_c (jqmc.structure.Structure_data property)

load_from_hdf5() (jqmc.hamiltonians.Hamiltonian_data static method) lrdmc_chk_fix() (in module jqmc.jqmc_tool) lrdmc_compute_energy() (in module jqmc.jqmc_tool) lrdmc_extrapolate_energy() (in module jqmc.jqmc_tool) lrdmc_generate_input() (in module jqmc.jqmc_tool)

M

magnetic_quantum_numbers (jqmc.atomic_orbital.AOs_sphe_data attribute) max_ang_mom_plus_1 (jqmc.coulomb_potential.Coulomb_potential_data attribute) MCMC (class in jqmc.jqmc_mcmc) mcmc_chk_fix() (in module jqmc.jqmc_tool) mcmc_compute_energy() (in module jqmc.jqmc_tool) mcmc_counter (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) (jqmc.jqmc_mcmc.MCMC property) mcmc_generate_input() (in module jqmc.jqmc_tool) mo (jqmc.jqmc_tool.orbital_type attribute) mo_coefficients (jqmc.molecular_orbital.MOs_data attribute) module jqmc jqmc.atomic_orbital jqmc.coulomb_potential jqmc.determinant jqmc.diff_mask jqmc.function_collections jqmc.hamiltonians jqmc.header_footer jqmc.jastrow_factor jqmc.jqmc_cli jqmc.jqmc_gfmc jqmc.jqmc_mcmc jqmc.jqmc_miscs jqmc.jqmc_tool jqmc.jqmc_utility jqmc.molecular_orbital jqmc.setting jqmc.structure jqmc.swct jqmc.trexio_wrapper jqmc.wavefunction

MOs_data (class in jqmc.molecular_orbital)

N

name (jqmc.jastrow_factor.NNJastrow attribute) (jqmc.jastrow_factor.NNJastrow.PauliNetBlock attribute) (jqmc.jastrow_factor.NNJastrow.PhysNetRadialLayer attribute) (jqmc.jastrow_factor.NNJastrow.TwoLayerMLP attribute) (jqmc.wavefunction.VariationalParameterBlock attribute) natom (jqmc.structure.Structure_data property) nn_def (jqmc.jastrow_factor.Jastrow_NN_data attribute) NNJastrow (class in jqmc.jastrow_factor) NNJastrow.PauliNetBlock (class in jqmc.jastrow_factor) NNJastrow.PhysNetRadialLayer (class in jqmc.jastrow_factor) NNJastrow.TwoLayerMLP (class in jqmc.jastrow_factor) none (jqmc.jqmc_tool.orbital_type attribute) norm_vec_a (jqmc.structure.Structure_data property) norm_vec_b (jqmc.structure.Structure_data property) norm_vec_c (jqmc.structure.Structure_data property) ntyp (jqmc.structure.Structure_data property) nucleus_index (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute) (jqmc.coulomb_potential.Coulomb_potential_data attribute) num_ao (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute)

num_ao_prim (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute) num_ecps (jqmc.coulomb_potential.Coulomb_potential_data attribute) num_electron_dn (jqmc.determinant.Geminal_data attribute) num_electron_up (jqmc.determinant.Geminal_data attribute) num_gfmc_collect_steps (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) num_layers (jqmc.jastrow_factor.Jastrow_NN_data attribute) (jqmc.jastrow_factor.NNJastrow attribute) num_mo (jqmc.molecular_orbital.MOs_data attribute) num_params (jqmc.jastrow_factor.Jastrow_NN_data attribute) num_rbf (jqmc.jastrow_factor.Jastrow_NN_data attribute) (jqmc.jastrow_factor.NNJastrow attribute) (jqmc.jastrow_factor.NNJastrow.PhysNetRadialLayer attribute) num_species (jqmc.jastrow_factor.Jastrow_NN_data attribute) (jqmc.jastrow_factor.NNJastrow attribute) num_walkers (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) (jqmc.jqmc_mcmc.MCMC property)

O

omega_dn (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) omega_up (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_mcmc.MCMC property) orb_data (jqmc.jastrow_factor.Jastrow_three_body_data attribute) orb_data_dn_spin (jqmc.determinant.Geminal_data attribute) orb_data_up_spin (jqmc.determinant.Geminal_data attribute)

orb_num (jqmc.jastrow_factor.Jastrow_three_body_data property) orb_num_dn (jqmc.determinant.Geminal_data property) orb_num_up (jqmc.determinant.Geminal_data property) orbital_indices (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute) orbital_type (class in jqmc.jqmc_tool) out_dim (jqmc.jastrow_factor.NNJastrow.TwoLayerMLP attribute)

P

params (jqmc.diff_mask.DiffMask attribute) (jqmc.jastrow_factor.Jastrow_NN_data attribute) parent (jqmc.jastrow_factor.NNJastrow attribute) (jqmc.jastrow_factor.NNJastrow.PauliNetBlock attribute) (jqmc.jastrow_factor.NNJastrow.PhysNetRadialLayer attribute) (jqmc.jastrow_factor.NNJastrow.TwoLayerMLP attribute)

pbc_flag (jqmc.structure.Structure_data attribute) polynominal_order_x (jqmc.atomic_orbital.AOs_cart_data attribute) polynominal_order_y (jqmc.atomic_orbital.AOs_cart_data attribute) polynominal_order_z (jqmc.atomic_orbital.AOs_cart_data attribute) positions (jqmc.structure.Structure_data attribute) powers (jqmc.coulomb_potential.Coulomb_potential_data attribute)

R

read_trexio_file() (in module jqmc.trexio_wrapper) recip_cell (jqmc.structure.Structure_data property) recip_vec_a (jqmc.structure.Structure_data property) recip_vec_b (jqmc.structure.Structure_data property) recip_vec_c (jqmc.structure.Structure_data property) replace() (jqmc.atomic_orbital.AOs_cart_data method) (jqmc.atomic_orbital.AOs_sphe_data method) (jqmc.coulomb_potential.Coulomb_potential_data method) (jqmc.determinant.Geminal_data method) (jqmc.hamiltonians.Hamiltonian_data method) (jqmc.jastrow_factor.Jastrow_data method) (jqmc.jastrow_factor.Jastrow_NN_data method) (jqmc.jastrow_factor.Jastrow_one_body_data method) (jqmc.jastrow_factor.Jastrow_three_body_data method) (jqmc.jastrow_factor.Jastrow_two_body_data method) (jqmc.molecular_orbital.MOs_data method) (jqmc.structure.Structure_data method) (jqmc.swct.SWCT_data method) (jqmc.wavefunction.VariationalParameterBlock method) (jqmc.wavefunction.Wavefunction_data method)

run() (jqmc.jqmc_gfmc.GFMC_n method) (jqmc.jqmc_gfmc.GFMC_t method) (jqmc.jqmc_mcmc.MCMC method) run_optimize() (jqmc.jqmc_mcmc.MCMC method)

S

sanity_check() (jqmc.atomic_orbital.AOs_cart_data method) (jqmc.atomic_orbital.AOs_sphe_data method) (jqmc.coulomb_potential.Coulomb_potential_data method) (jqmc.determinant.Geminal_data method) (jqmc.hamiltonians.Hamiltonian_data method) (jqmc.jastrow_factor.Jastrow_data method) (jqmc.jastrow_factor.Jastrow_one_body_data method) (jqmc.jastrow_factor.Jastrow_three_body_data method) (jqmc.jastrow_factor.Jastrow_two_body_data method) (jqmc.molecular_orbital.MOs_data method) (jqmc.structure.Structure_data method) (jqmc.swct.SWCT_data method) (jqmc.wavefunction.Wavefunction_data method) save_to_hdf5() (jqmc.hamiltonians.Hamiltonian_data method) scope (jqmc.jastrow_factor.NNJastrow attribute) (jqmc.jastrow_factor.NNJastrow.PauliNetBlock attribute) (jqmc.jastrow_factor.NNJastrow.PhysNetRadialLayer attribute) (jqmc.jastrow_factor.NNJastrow.TwoLayerMLP attribute)

setup() (jqmc.jastrow_factor.NNJastrow method) (jqmc.jastrow_factor.NNJastrow.PauliNetBlock method) shape (jqmc.wavefunction.VariationalParameterBlock attribute) shapes (jqmc.jastrow_factor.Jastrow_NN_data attribute) size (jqmc.wavefunction.VariationalParameterBlock attribute) species_lookup (jqmc.jastrow_factor.Jastrow_NN_data attribute) (jqmc.jastrow_factor.NNJastrow attribute) species_values (jqmc.jastrow_factor.Jastrow_NN_data attribute) structure (jqmc.swct.SWCT_data attribute) Structure_data (class in jqmc.structure) structure_data (jqmc.atomic_orbital.AOs_cart_data attribute) (jqmc.atomic_orbital.AOs_sphe_data attribute) (jqmc.coulomb_potential.Coulomb_potential_data attribute) (jqmc.hamiltonians.Hamiltonian_data attribute) (jqmc.jastrow_factor.Jastrow_NN_data attribute) (jqmc.jastrow_factor.Jastrow_one_body_data attribute) (jqmc.molecular_orbital.MOs_data property) SWCT_data (class in jqmc.swct)

T

treedef (jqmc.jastrow_factor.Jastrow_NN_data attribute) trexio_convert_to() (in module jqmc.jqmc_tool)

trexio_show_detail() (in module jqmc.jqmc_tool) trexio_show_info() (in module jqmc.jqmc_tool)

U

unflatten_fn (jqmc.jastrow_factor.Jastrow_NN_data property)

update() (jqmc.diff_mask.DiffMask method)

V

values (jqmc.wavefunction.VariationalParameterBlock attribute) VariationalParameterBlock (class in jqmc.wavefunction) vec_a (jqmc.structure.Structure_data attribute) vec_b (jqmc.structure.Structure_data attribute)

vec_c (jqmc.structure.Structure_data attribute) vmc_analyze_output() (in module jqmc.jqmc_tool) vmc_chk_fix() (in module jqmc.jqmc_tool) vmc_generate_input() (in module jqmc.jqmc_tool)

W

w_L (jqmc.jqmc_gfmc.GFMC_n property) (jqmc.jqmc_gfmc.GFMC_t property) (jqmc.jqmc_mcmc.MCMC property) Wavefunction_data (class in jqmc.wavefunction)

wavefunction_data (jqmc.hamiltonians.Hamiltonian_data attribute) width (jqmc.jastrow_factor.NNJastrow.TwoLayerMLP attribute) with_diff_mask() (jqmc.wavefunction.Wavefunction_data method) with_param_grad_mask() (jqmc.wavefunction.Wavefunction_data method)

Z

z_cores (jqmc.coulomb_potential.Coulomb_potential_data attribute)