Index

_

_accum_issue_stage() (in module pytc.xtc) _all_electron_move() (in module pytc.vmc.moves) _ansatz() (in module pytc.vmc.test.test_optimizer_mask) _as_fp64_host() (in module pytc.df.thc) _as_fp64_jax() (in module pytc.df.thc) _assemble_sharded_from_local_pytrees() (in module pytc.vmc.sharding) _assemble_terms() (in module pytc.solver.isdf_xtc_ccsd) _blocked_round() (in module pytc.df.pivots) _build_slater_and_inv() (in module pytc.ansatz.det) _cache_d_on_device() (in module pytc.tc) _cartesian_gto() (in module pytc.ansatz.gto) _cgroup_memory_available_bytes() (in module pytc.solver.isdf_xtc_ccsd) _ChemistsERIs (class in pytc.solver.xtc_ccsd) _choose_tc_kernel_strategy() (in module pytc.tc) _chunk_selector() (in module pytc.xtc) _combine_multi_dets() (in module pytc.ansatz.sj) _compiled_k12_memory() (in module pytc.solver.isdf_xtc_ccsd) _compiled_memory_from_executable() (in module pytc.solver.isdf_xtc_ccsd) _compiled_partial_x_memory() (in module pytc.solver.isdf_xtc_ccsd) _compute_2b_shard() (in module pytc.tc) _compute_large_blocks() (in module pytc.solver.xtc_ccsd) _compute_medium_blocks_tiled() (in module pytc.solver.xtc_ccsd) _compute_vvvv_block_ao2mo() (in module pytc.solver.xtc_ccsd) _compute_vvvv_block_df() (in module pytc.solver.xtc_ccsd) _contract_full_thc_t2_impl() (in module pytc.solver.isdf_xtc_ccsd) _contract_partial_x() (in module pytc.solver.isdf_xtc_ccsd) _contract_tucker_x() (in module pytc.solver.isdf_xtc_ccsd) _contract_tucker_x_residual() (in module pytc.xtc) _contract_vvvv_t2() (in module pytc.solver.jax_xtc_ccsd) (in module pytc.solver.xtc_ccsd) _contract_x_t2_pipelined() (in module pytc.solver.isdf_xtc_ccsd) _convert_x_dataset() (in module pytc.df.thc) _dense_full() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) _dense_reference_terms() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) _dense_x() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) _distribute_electrons_by_pairing() (in module pytc.vmc.mcmc_utils) _diverse_local_pivots() (in module pytc.df.pivots) _dtype_itemsize() (in module pytc.solver.isdf_xtc_ccsd) _einsum_strings() (in module pytc.ansatz.det) _energy() (in module pytc.solver.xtc_ccsd) _estimate_delta_u_contraction_bytes() (in module pytc.xtc) _estimate_delta_u_direct_tile_bytes() (in module pytc.xtc) _eval_shell_group() (in module pytc.ansatz.gto_spherical) _evict_isdf_device_cache_for_id() (in module pytc.tc) _fake_xtc_obj() (in module pytc.solver.test.test_isdf_xtc_ccsd) _FakeDetAnsatz (class in pytc.vmc.test.test_mcmc_utils) _FakeISDF (class in pytc.test.test_xtc_delta_u_chunking) _FakeJax (class in pytc.test.test_xla_compilation_cache) _FakeTuckerBuild (class in pytc.test.test_xtc_tucker_x) _FakeTuckerRuntime (class in pytc.test.test_xtc_tucker_x) _FakeXTC (class in pytc.test.test_vvvv_paneling) _get_safe_batch_size() (in module pytc.legacy.kmat) _get_slice() (in module pytc.solver.xtc_ccsd) _get_tucker_x_factors() (in module pytc.xtc) _h_chain() (in module pytc.test.test_fno) _init_df_eris() (in module pytc.solver.xtc_ccsd) _isdf() (in module pytc.test.test_fixed_pivots) _jaxpr_output_shapes() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) _load_element() (in module pytc.vmc.mcmc_utils) _make_arrays() (in module pytc.test.test_fixed_pivots)

_make_xtc_eris() (in module pytc.solver.xtc_ccsd) _measure_free_device_bytes() (in module pytc.solver.isdf_xtc_ccsd) _measure_free_host_bytes() (in module pytc.solver.isdf_xtc_ccsd) _MockSJ (class in pytc.vmc.test.test_jastrow_terms_finite_diff) _nested_jaxprs() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) _normalize_panel_layout() (in module pytc.tc) _one_electron_move() (in module pytc.vmc.moves) _pack_vvL() (in module pytc.test.test_vvvv_paneling) _pad_axis() (in module pytc.kmat) (in module pytc.tc) _panel_blk_overrides() (in module pytc.tc) _parallel_over_i() (in module pytc.legacy.xtc) _params() (in module pytc.vmc.test.test_optimizer_mask) _pipelined_x_panel_size() (in module pytc.solver.isdf_xtc_ccsd) _pivoted_cholesky_grad() (in module pytc.df.isdf) _pivoted_cholesky_phi() (in module pytc.df.isdf) _process_G_i() (in module pytc.legacy.xtc) _process_ovvv_block() (in module pytc.solver.xtc_ccsd) _process_ovvv_block_prefetched() (in module pytc.solver.xtc_ccsd) _process_vovv_block() (in module pytc.solver.xtc_ccsd) _process_vovv_block_prefetched() (in module pytc.solver.xtc_ccsd) _process_Zbar_i() (in module pytc.legacy.xtc) _profile_call() (in module pytc.solver.isdf_xtc_ccsd) _random_inputs() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) _read_x_rank_panel() (in module pytc.solver.isdf_xtc_ccsd) _read_x_rank_panel_major() (in module pytc.solver.isdf_xtc_ccsd) _read_X_slice() (in module pytc.xtc) _record_vvvv_write_receipt() (in module pytc.solver.xtc_ccsd) _reference_kernel_process_ovvv_block() (in module pytc.test.test_kernel_process_ovvv_block) _relative_l2() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) (in module pytc.solver.test.test_kmat_tile_parity) _run_tiled_block_pipeline() (in module pytc.solver.xtc_ccsd) _safe_norm_np() (in module pytc.jastrow.rexp) _save_element() (in module pytc.vmc.mcmc_utils) _sequential_round() (in module pytc.df.pivots) _should_force_host_accumulators() (in module pytc.solver.jax_xtc_ccsd) _slice_along_first_axis() (in module pytc.vmc.sharding) _slice_key() (in module pytc.xtc) _split_spin() (in module pytc.ansatz.det) _stream_l_panels() (in module pytc.kmat) _stream_partial_x() (in module pytc.solver.isdf_xtc_ccsd) _stream_partial_x_pipelined() (in module pytc.solver.isdf_xtc_ccsd) _tile_t2() (in module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) _TiledBlockSpec (class in pytc.solver.xtc_ccsd) _tiny_mf() (in module pytc.test.test_cache_state) _transpose_panel_layout() (in module pytc.tc) _tucker_x_normal_order_intermediates() (in module pytc.xtc) _TuckerXFactors (class in pytc.solver.isdf_xtc_ccsd) _update_amps() (in module pytc.solver.jax_xtc_ccsd) (in module pytc.solver.xtc_ccsd) _validate_full_thc() (in module pytc.solver.isdf_xtc_ccsd) _validate_t2() (in module pytc.solver.isdf_xtc_ccsd) _validate_term_factors() (in module pytc.solver.isdf_xtc_ccsd) _validate_tucker_x() (in module pytc.solver.isdf_xtc_ccsd) _validate_x() (in module pytc.solver.isdf_xtc_ccsd) _validate_x_factors() (in module pytc.solver.isdf_xtc_ccsd) _validate_x_stream() (in module pytc.solver.isdf_xtc_ccsd) _x_backing_layout() (in module pytc.solver.isdf_xtc_ccsd) _x_backing_panel_source() (in module pytc.solver.isdf_xtc_ccsd) _x_host_panel_source() (in module pytc.solver.isdf_xtc_ccsd) _x_source_stamp() (in module pytc.df.thc)

A

adaptive_burn_in() (in module pytc.vmc.sampling) add_rank_major() (in module pytc.df.thc) alias_bytes (pytc.solver.isdf_xtc_ccsd.CompiledXLAMemory attribute) analyze_energies() (in module pytc.vmc.mcmc_utils) analyze_optimization_history() (in module pytc.vmc.blocking) angular_momentum_xyz() (in module pytc.ansatz.gto)

ao2mo() (pytc.solver.xtc_ccsd.RCCSD method) apply_gradient_mask() (in module pytc.vmc.optimizer) argument_bytes (pytc.solver.isdf_xtc_ccsd.CompiledXLAMemory attribute) assert_gradient_symmetry() (pytc.jastrow.test.test_nn.TestNeuralBase method) atom_charges (pytc.vmc.test.test_mcmc_utils._FakeDetAnsatz attribute) atom_coords (pytc.vmc.test.test_mcmc_utils._FakeDetAnsatz attribute)

B

BHTerm (class in pytc.jastrow.bh) block_analysis() (in module pytc.vmc.blocking)

build_chain_system() (in module pytc.jastrow.test.test_bha_benchmark) burn_in() (in module pytc.vmc.sampling) burn_in_with_importance() (in module pytc.vmc.sampling)

C

c (pytc.jastrow.bh.BHTerm attribute) (pytc.jastrow.dtn.DTNTermEE attribute) (pytc.jastrow.dtn.DTNTermEEN attribute) (pytc.jastrow.dtn.DTNTermEN attribute) calc_K1() (in module pytc.kmat) (in module pytc.legacy.kmat) calc_K1_isdf() (in module pytc.legacy.kmat) calc_K1_kernel() (in module pytc.kmat) calc_K2() (in module pytc.legacy.kmat) calc_K2_isdf() (in module pytc.legacy.kmat) calc_K3() (in module pytc.kmat) (in module pytc.legacy.kmat) calc_K3_isdf() (in module pytc.legacy.kmat) calc_K3_kernel() (in module pytc.kmat) calc_kmat_kernels_from_aux() (in module pytc.kmat) calc_kmat_kernels_from_aux_streamed() (in module pytc.kmat) calc_L() (in module pytc.legacy.lmat) (in module pytc.lmat) calc_L_symmetric() (in module pytc.legacy.lmat) (in module pytc.lmat) calc_v_vector() (in module pytc.legacy.lmat) calculate_norm() (in module pytc.legacy.df) ccsd() (pytc.solver.xtc_ccsd.RCCSD method) CHILD (pytc.test.test_df.TestISDFMultiDeviceSharding attribute) close() (pytc.solver.xtc_ccsd._ChemistsERIs method) compiled_full_thc_memory() (in module pytc.solver.isdf_xtc_ccsd) compiled_partial_x_left_memory() (in module pytc.solver.isdf_xtc_ccsd) compiled_partial_x_right_memory() (in module pytc.solver.isdf_xtc_ccsd) compiled_xla_alias_bytes (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) compiled_xla_argument_bytes (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) compiled_xla_output_bytes (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) compiled_xla_temporary_bytes (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) compiled_xla_total_bytes (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) CompiledXLAMemory (class in pytc.solver.isdf_xtc_ccsd) compute_2b_tile() (in module pytc.xtc)

compute_det_ratio_from_row() (in module pytc.ansatz.det) compute_jastrow_log_value() (in module pytc.ansatz.sj) compute_jastrow_terms() (in module pytc.vmc.hamiltonian) compute_new_row() (in module pytc.ansatz.det) compute_potential_matrix() (in module pytc.vmc.hamiltonian) compute_quantum_force() (in module pytc.ansatz.sj) compute_single_walker_energy() (in module pytc.vmc.hamiltonian) contract_full_thc_pair_swapped_t2() (in module pytc.solver.isdf_xtc_ccsd) contract_full_thc_t2() (in module pytc.solver.isdf_xtc_ccsd) contract_K1_antisym_pq_isdf_streaming() (in module pytc.kmat) contract_K1_isdf() (in module pytc.kmat) contract_K1_isdf_streaming() (in module pytc.kmat) contract_K1_minus_K2_isdf() (in module pytc.kmat) contract_K1_minus_K2_isdf_streaming() (in module pytc.kmat) contract_K3_isdf() (in module pytc.kmat) contract_K3_isdf_jit() (in module pytc.kmat) contract_K3_isdf_streaming() (in module pytc.kmat) contract_terms_t2() (in module pytc.solver.isdf_xtc_ccsd) contract_terms_t2_auto() (in module pytc.solver.isdf_xtc_ccsd) contract_terms_t2_tucker() (in module pytc.solver.isdf_xtc_ccsd) contract_terms_t2_xstream() (in module pytc.solver.isdf_xtc_ccsd) contract_tucker_x_left_t2() (in module pytc.solver.isdf_xtc_ccsd) contract_tucker_x_right_t2() (in module pytc.solver.isdf_xtc_ccsd) contract_x_left_t2() (in module pytc.solver.isdf_xtc_ccsd) contract_x_left_t2_pipelined() (in module pytc.solver.isdf_xtc_ccsd) contract_x_left_t2_streamed() (in module pytc.solver.isdf_xtc_ccsd) contract_x_right_t2() (in module pytc.solver.isdf_xtc_ccsd) contract_x_right_t2_pipelined() (in module pytc.solver.isdf_xtc_ccsd) contract_x_right_t2_streamed() (in module pytc.solver.isdf_xtc_ccsd) convert_store_to_rank_major() (in module pytc.df.thc) convert_x_to_rank_major() (in module pytc.df.thc) create_gradient_mask() (in module pytc.vmc.optimizer) create_mesh() (in module pytc.vmc.sharding) create_optimizer() (in module pytc.vmc.optimizer) create_test_walker() (in module pytc.ansatz.test.test_sj) (in module pytc.jastrow.test.test_ncusp)

D

DEBUG_INDENT (pytc.LevelIndentFormatter attribute) density_fit() (pytc.solver.xtc_ccsd.RCCSD method) detect_equilibration_cma() (in module pytc.vmc.blocking) df_fn (pytc.solver.xtc_ccsd._TiledBlockSpec attribute)

df_left_fit_right (pytc.df.thc.ScalableDirectSandwichesJax attribute) df_sandwiches_jax() (in module pytc.df.thc) DTNTermEE (class in pytc.jastrow.dtn) DTNTermEEN (class in pytc.jastrow.dtn) DTNTermEN (class in pytc.jastrow.dtn)

E

e_tot (pytc.solver.xtc_ccsd.RCCSD property) EENMLP (class in pytc.jastrow.nn) eig() (pytc.scf.TCSCF method) energy() (pytc.solver.jax_xtc_ccsd.RCCSD method) (pytc.solver.xtc_ccsd.RCCSD method) energy_tot() (pytc.solver.xtc_ccsd.RCCSD method) EPS_SERIES (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalNearCoalescence attribute) eris_reference_energy() (in module pytc.solver.xtc_ccsd) eval_ao() (in module pytc.ansatz.gto) eval_ao_spherical() (in module pytc.ansatz.gto_spherical) eval_det_grad() (in module pytc.ansatz.det) eval_det_laplacian() (in module pytc.ansatz.det) eval_det_matrix() (in module pytc.ansatz.det) eval_det_value() (in module pytc.ansatz.det) eval_det_value_and_grad() (in module pytc.ansatz.det)

eval_gto() (in module pytc.ansatz.gto) eval_gto_all() (in module pytc.ansatz.gto) eval_gto_grad() (in module pytc.ansatz.gto) eval_gto_lap() (in module pytc.ansatz.gto) eval_gto_spherical() (in module pytc.ansatz.gto_spherical) eval_gto_value_and_grad() (in module pytc.ansatz.gto) eval_local_energy() (in module pytc.vmc.hamiltonian) eval_single_electron_ao() (in module pytc.ansatz.det) eval_sj() (in module pytc.ansatz.sj) eval_sj_quantum_force() (in module pytc.ansatz.sj) evaluate_ref_var() (in module pytc.vmc.optimization) exact (pytc.df.thc.ScalableDirectSandwichesJax attribute) exact_df_panelled() (in module pytc.df.thc) extract_vv_df_factor() (in module pytc.df.thc) extras (pytc.fno.FNOResult attribute)

F

FactorDirectProfile (class in pytc.solver.isdf_xtc_ccsd) factorized_aux_panel (pytc.solver.isdf_xtc_ccsd.RCCSD attribute) factorized_rank_panel (pytc.solver.isdf_xtc_ccsd.RCCSD attribute) factorized_rcond (pytc.solver.isdf_xtc_ccsd.RCCSD attribute) factorized_virtual_panel (pytc.solver.isdf_xtc_ccsd.RCCSD attribute) FactorizedDispatchSurfaceTest (class in pytc.solver.test.test_isdf_xtc_ccsd) FactorizedStateExecutionTest (class in pytc.solver.test.test_isdf_xtc_ccsd) features (pytc.jastrow.nn.EENMLP attribute) (pytc.jastrow.nn.JastrowDense attribute) (pytc.jastrow.nn.MLP attribute)

fit_left_df_right (pytc.df.thc.ScalableDirectSandwichesJax attribute) fit_lsthc_jax() (in module pytc.df.thc) FNOResult (class in pytc.fno) format() (pytc.LevelIndentFormatter method) FrozenJastrow (class in pytc.vmc.test.test_optimizer_mask) full_thc (pytc.df.thc.ScalableDirectSandwichesJax attribute) full_thc_panelled() (in module pytc.df.thc) full_thc_schedule_intermediate_estimate_bytes() (in module pytc.solver.isdf_xtc_ccsd)

G

GaugeReuseTest (class in pytc.solver.test.test_isdf_gauge_reuse) gen_ee_terms() (in module pytc.jastrow.dtn) gen_een_terms() (in module pytc.jastrow.dtn) gen_en_terms() (in module pytc.jastrow.dtn) get_1b() (pytc.legacy.xtc.XTC method) get_2b() (pytc.legacy.tc.TC method) (pytc.legacy.xtc.XTC method) (pytc.test.test_vvvv_paneling._FakeXTC method) get_3b() (pytc.legacy.tc.TC method) get_atom_molecule() (in module pytc.jastrow.test.test_bh) (in module pytc.jastrow.test.test_dtn) get_be_ccpvdz() (in module pytc.legacy.test.test_df) (in module pytc.legacy.test.test_kmat) (in module pytc.legacy.test.test_xtc) (in module pytc.test.test_xtc) get_be_ccpvtz() (in module pytc.legacy.jastrow.test.test_sm) get_const() (pytc.legacy.xtc.XTC method) get_delta_h() (pytc.legacy.xtc.XTC method) get_delta_U() (pytc.legacy.xtc.XTC method) get_dependency_versions() (in module pytc.log) get_device_info() (in module pytc.log) get_e_hf() (pytc.solver.xtc_ccsd.RCCSD method) get_eri() (in module pytc.tc_helper) get_git_commit() (in module pytc.log)

get_grad() (pytc.scf.TCSCF method) get_h2_molecule() (in module pytc.jastrow.test.test_bh) (in module pytc.jastrow.test.test_bha) (in module pytc.jastrow.test.test_dtn) (in module pytc.jastrow.test.test_nn) get_h2_sto3g() (in module pytc.legacy.test.test_lmat) (in module pytc.legacy.test.test_tc) get_h2o_molecule() (in module pytc.jastrow.test.test_bha) (in module pytc.jastrow.test.test_nn) get_h2o_sto6g() (in module pytc.test.test_xtc_block) get_hcore() (in module pytc.tc_helper) (pytc.scf.TCSCF method) get_lih_molecule() (in module pytc.jastrow.test.test_bha) get_pytc_version() (in module pytc.log) get_replicated_sharding() (in module pytc.vmc.sharding) get_veff() (pytc.scf.TCSCF method) get_vmap_fn() (in module pytc.vmc.sharding) get_walker_sharding() (in module pytc.vmc.sharding) grad() (in module pytc.ansatz.det) (pytc.legacy.jastrow.Jastrow method) (pytc.legacy.jastrow.test.test_jastrow.SimpleTestJastrow method) (pytc.legacy.test.test_lmat.SimpleJastrow method) grad_columns() (in module pytc.df.pivots) grad_diagonal() (in module pytc.df.pivots)

I

init() (pytc.vmc.optimizer.NewtonOptimizer method) init_electron_configs() (in module pytc.vmc.mcmc_utils) initialize_walker_state() (in module pytc.vmc.walker) initialize_walkers() (in module pytc.vmc.walker) initialize_walkers_sharded() (in module pytc.vmc.sharding) invalidate_X_cache() (in module pytc.xtc) is_een_first_layer (pytc.jastrow.nn.JastrowDense attribute)

is_multi_gpu() (in module pytc.vmc.sharding) isdf() (pytc.legacy.tc.TC method) (pytc.scf.TCSCF method) isdf_decompose() (in module pytc.df.isdf) isdf_decompose_cholesky() (in module pytc.legacy.df) isdf_decompose_multi() (in module pytc.legacy.df) issue_stage_stats_scope() (in module pytc.xtc)

J

Jastrow (class in pytc.legacy.jastrow)

JastrowDense (class in pytc.jastrow.nn)

K

k (pytc.jastrow.dtn.DTNTermEN attribute)

kept_mask (pytc.fno.FNOResult attribute), [1] KmatTileParityTest (class in pytc.solver.test.test_kmat_tile_parity)

L

l (pytc.jastrow.dtn.DTNTermEEN attribute) laplacian() (in module pytc.ansatz.det) LevelIndentFormatter (class in pytc)

load_eris_from_h5() (in module pytc.solver.test.test_jax_xtc_ccsd) load_optimization_history() (in module pytc.vmc.mcmc_utils) load_walkers() (in module pytc.vmc.mcmc_utils) log_startup_info() (in module pytc.log)

M

m (pytc.jastrow.bh.BHTerm attribute) (pytc.jastrow.dtn.DTNTermEEN attribute) make_bh_ansatz() (in module pytc.jastrow.test.test_bha_benchmark) make_energy_loss() (in module pytc.vmc.loss) make_eris() (pytc.legacy.xtc.XTC method) make_fno_mo_coeff() (in module pytc.fno) make_h_chain() (in module pytc.jastrow.test.test_bha_benchmark) (in module pytc.test.test_isdf_scf) (in module pytc.vmc.test.test_enhancement) make_mcmc_step() (in module pytc.vmc.metropolis) make_mcmc_step_importance() (in module pytc.vmc.metropolis) make_opt_update_step() (in module pytc.vmc.optimization) make_second_order_training_step() (in module pytc.vmc.optimization) make_test_system() (in module pytc.vmc.test.test_enhancement) make_training_step() (in module pytc.vmc.optimization) make_variance_loss() (in module pytc.vmc.loss) materializes_v4 (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) matrix() (in module pytc.ansatz.det) metropolis_hastings() (in module pytc.vmc.metropolis) metropolis_hastings_importance_sampling() (in module pytc.vmc.metropolis) mf (pytc.fno.FNOResult attribute), [1] MLP (class in pytc.jastrow.nn) mo_coeff (pytc.fno.FNOResult attribute), [1] mo_energy (pytc.fno.FNOResult attribute), [1] mo_occ (pytc.fno.FNOResult attribute), [1] module pytc pytc.ansatz pytc.ansatz.det pytc.ansatz.gto pytc.ansatz.gto_spherical pytc.ansatz.sj pytc.ansatz.test pytc.ansatz.test.test_det pytc.ansatz.test.test_gto pytc.ansatz.test.test_sj pytc.df pytc.df.isdf pytc.df.pivots pytc.df.thc pytc.fno pytc.jastrow pytc.jastrow.bh pytc.jastrow.bha pytc.jastrow.composite pytc.jastrow.dtn pytc.jastrow.jastrow pytc.jastrow.ncusp pytc.jastrow.nn pytc.jastrow.poly pytc.jastrow.rexp pytc.jastrow.test pytc.jastrow.test.test_bh pytc.jastrow.test.test_bha pytc.jastrow.test.test_bha_benchmark pytc.jastrow.test.test_composite pytc.jastrow.test.test_dtn pytc.jastrow.test.test_ncusp pytc.jastrow.test.test_nn pytc.jastrow.test.test_poly pytc.kmat pytc.legacy pytc.legacy.df pytc.legacy.jastrow pytc.legacy.jastrow.rexp pytc.legacy.jastrow.sm17 pytc.legacy.jastrow.sm7 pytc.legacy.jastrow.test pytc.legacy.jastrow.test.test_jastrow pytc.legacy.jastrow.test.test_sm pytc.legacy.kmat pytc.legacy.lmat pytc.legacy.tc pytc.legacy.test pytc.legacy.test.test_df pytc.legacy.test.test_kmat pytc.legacy.test.test_lmat pytc.legacy.test.test_tc pytc.legacy.test.test_xtc pytc.legacy.xtc pytc.lmat pytc.log pytc.scf pytc.solver pytc.solver.isdf_xtc_ccsd pytc.solver.jax_xtc_ccsd pytc.solver.test pytc.solver.test.test_df_xtc_ccsd pytc.solver.test.test_isdf_gauge_reuse pytc.solver.test.test_isdf_xtc_ccsd pytc.solver.test.test_isdf_xtc_ccsd_factor_direct pytc.solver.test.test_jax_xtc_ccsd pytc.solver.test.test_kmat_tile_parity pytc.solver.test.test_xtc_ccsd pytc.solver.test.test_xtc_ccsd_large_blocks pytc.solver.xtc_ccsd pytc.tc pytc.tc_helper pytc.test pytc.test.test_async_hdf5_writer pytc.test.test_cache_state pytc.test.test_df pytc.test.test_fixed_pivots pytc.test.test_fno pytc.test.test_fno_end_to_end pytc.test.test_isdf_ranges pytc.test.test_isdf_scf pytc.test.test_kernel_process_ovvv_block pytc.test.test_kmat pytc.test.test_panel_blk_override pytc.test.test_scf pytc.test.test_tc pytc.test.test_tc_block pytc.test.test_vvvv_paneling pytc.test.test_xla_compilation_cache pytc.test.test_xtc pytc.test.test_xtc_block pytc.test.test_xtc_delta_u_chunking pytc.test.test_xtc_isdf pytc.test.test_xtc_tucker_x pytc.vmc pytc.vmc.blocking pytc.vmc.hamiltonian pytc.vmc.loss pytc.vmc.mcmc_utils pytc.vmc.metropolis pytc.vmc.moves pytc.vmc.optimization pytc.vmc.optimizer pytc.vmc.sampling pytc.vmc.sharding pytc.vmc.test pytc.vmc.test.test_adaptive_burn_in pytc.vmc.test.test_enhancement pytc.vmc.test.test_ham pytc.vmc.test.test_jastrow_terms_finite_diff pytc.vmc.test.test_loss pytc.vmc.test.test_mcmc_utils pytc.vmc.test.test_optimizer_mask pytc.vmc.test.test_vmc pytc.vmc.walker pytc.xtc

N

n (pytc.jastrow.bh.BHTerm attribute) (pytc.jastrow.dtn.DTNTermEEN attribute) n_alpha (pytc.vmc.test.test_mcmc_utils._FakeDetAnsatz attribute) n_devices() (in module pytc.vmc.sharding) n_electrons (pytc.vmc.test.test_mcmc_utils._FakeDetAnsatz attribute) n_keep (pytc.fno.FNOResult attribute), [1] name (pytc.solver.xtc_ccsd._TiledBlockSpec attribute) (pytc.vmc.test.test_optimizer_mask.TrainableJastrow attribute)

NewtonOptimizer (class in pytc.vmc.optimizer) no_occ (pytc.fno.FNOResult attribute), [1] nocc (pytc.fno.FNOResult attribute), [1] num_nuclei (pytc.jastrow.nn.EENMLP attribute) (pytc.jastrow.nn.JastrowDense attribute) numerical_gradient_params() (in module pytc.jastrow.test.test_poly) numerical_gradient_r1() (in module pytc.jastrow.test.test_poly) nvir_full (pytc.fno.FNOResult attribute), [1]

O

o (pytc.jastrow.bh.BHTerm attribute) (pytc.jastrow.dtn.DTNTermEE attribute) occupied_pair_batch_size (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute)

optimize() (in module pytc.vmc.optimization) optimize_ref_var() (in module pytc.vmc.optimization) output_bytes (pytc.solver.isdf_xtc_ccsd.CompiledXLAMemory attribute)

P

pad_n_walkers() (in module pytc.vmc.sharding) pad_walker() (in module pytc.vmc.sharding) panel_layout (pytc.solver.xtc_ccsd._TiledBlockSpec attribute) partial_thc_crosses_panelled() (in module pytc.df.thc) partial_x_schedule_intermediate_estimate_bytes() (in module pytc.solver.isdf_xtc_ccsd) phi_columns() (in module pytc.df.pivots) phi_diagonal() (in module pytc.df.pivots) pivoted_cholesky() (in module pytc.legacy.df) pivoted_cholesky_streaming() (in module pytc.df.pivots) PreloadSuppressionTest (class in pytc.solver.test.test_isdf_xtc_ccsd) prepare_normal_equations_solver() (in module pytc.df.isdf) prepare_sampling_results() (in module pytc.vmc.mcmc_utils) profile_isdf_factor_direct_terms_t2() (in module pytc.solver.isdf_xtc_ccsd) pytc module pytc.ansatz module pytc.ansatz.det module pytc.ansatz.gto module pytc.ansatz.gto_spherical module pytc.ansatz.sj module pytc.ansatz.test module pytc.ansatz.test.test_det module pytc.ansatz.test.test_gto module pytc.ansatz.test.test_sj module pytc.df module pytc.df.isdf module pytc.df.pivots module pytc.df.thc module pytc.fno module pytc.jastrow module pytc.jastrow.bh module pytc.jastrow.bha module pytc.jastrow.composite module pytc.jastrow.dtn module pytc.jastrow.jastrow module pytc.jastrow.ncusp module pytc.jastrow.nn module pytc.jastrow.poly module pytc.jastrow.rexp module pytc.jastrow.test module pytc.jastrow.test.test_bh module pytc.jastrow.test.test_bha module pytc.jastrow.test.test_bha_benchmark module pytc.jastrow.test.test_composite module pytc.jastrow.test.test_dtn module pytc.jastrow.test.test_ncusp module pytc.jastrow.test.test_nn module pytc.jastrow.test.test_poly module pytc.kmat module pytc.legacy module pytc.legacy.df module pytc.legacy.jastrow module pytc.legacy.jastrow.rexp module pytc.legacy.jastrow.sm17 module pytc.legacy.jastrow.sm7 module pytc.legacy.jastrow.test module pytc.legacy.jastrow.test.test_jastrow module pytc.legacy.jastrow.test.test_sm module pytc.legacy.kmat module pytc.legacy.lmat module pytc.legacy.tc module pytc.legacy.test module pytc.legacy.test.test_df module pytc.legacy.test.test_kmat module pytc.legacy.test.test_lmat module pytc.legacy.test.test_tc module pytc.legacy.test.test_xtc module pytc.legacy.xtc module pytc.lmat module

pytc.log module pytc.scf module pytc.solver module pytc.solver.isdf_xtc_ccsd module pytc.solver.jax_xtc_ccsd module pytc.solver.test module pytc.solver.test.test_df_xtc_ccsd module pytc.solver.test.test_isdf_gauge_reuse module pytc.solver.test.test_isdf_xtc_ccsd module pytc.solver.test.test_isdf_xtc_ccsd_factor_direct module pytc.solver.test.test_jax_xtc_ccsd module pytc.solver.test.test_kmat_tile_parity module pytc.solver.test.test_xtc_ccsd module pytc.solver.test.test_xtc_ccsd_large_blocks module pytc.solver.xtc_ccsd module pytc.tc module pytc.tc_helper module pytc.test module pytc.test.test_async_hdf5_writer module pytc.test.test_cache_state module pytc.test.test_df module pytc.test.test_fixed_pivots module pytc.test.test_fno module pytc.test.test_fno_end_to_end module pytc.test.test_isdf_ranges module pytc.test.test_isdf_scf module pytc.test.test_kernel_process_ovvv_block module pytc.test.test_kmat module pytc.test.test_panel_blk_override module pytc.test.test_scf module pytc.test.test_tc module pytc.test.test_tc_block module pytc.test.test_vvvv_paneling module pytc.test.test_xla_compilation_cache module pytc.test.test_xtc module pytc.test.test_xtc_block module pytc.test.test_xtc_delta_u_chunking module pytc.test.test_xtc_isdf module pytc.test.test_xtc_tucker_x module pytc.vmc module pytc.vmc.blocking module pytc.vmc.hamiltonian module pytc.vmc.loss module pytc.vmc.mcmc_utils module pytc.vmc.metropolis module pytc.vmc.moves module pytc.vmc.optimization module pytc.vmc.optimizer module pytc.vmc.sampling module pytc.vmc.sharding module pytc.vmc.test module pytc.vmc.test.test_adaptive_burn_in module pytc.vmc.test.test_enhancement module pytc.vmc.test.test_ham module pytc.vmc.test.test_jastrow_terms_finite_diff module pytc.vmc.test.test_loss module pytc.vmc.test.test_mcmc_utils module pytc.vmc.test.test_optimizer_mask module pytc.vmc.test.test_vmc module pytc.vmc.walker module pytc.xtc module

R

ranges_fn (pytc.solver.xtc_ccsd._TiledBlockSpec attribute) rank1_update_one_electron() (in module pytc.ansatz.det) rank_panel_size (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) RCCSD (class in pytc.solver.isdf_xtc_ccsd) (class in pytc.solver.jax_xtc_ccsd) (class in pytc.solver.xtc_ccsd) real_spherical_harmonics_all() (in module pytc.ansatz.gto_spherical) reconstruct_rho() (in module pytc.legacy.df) replicate() (in module pytc.vmc.sharding)

report_progress() (in module pytc.vmc.mcmc_utils) require_float64() (in module pytc.df.thc) resample_walkers() (in module pytc.vmc.mcmc_utils) resolve_vvvv_disk_block_size() (in module pytc.solver.xtc_ccsd) REXP (class in pytc.legacy.jastrow.rexp) (class in pytc.legacy.test.test_tc) robust (pytc.df.thc.ScalableDirectSandwichesJax attribute) run_benchmark() (in module pytc.test.test_isdf_scf) run_hf_energy_test() (pytc.vmc.test.test_vmc.TestHartreeFockEnergy method) run_optimization_test() (pytc.vmc.test.test_vmc.TestJastrowOptimization method)

S

sample() (in module pytc.vmc.sampling) save_eris_to_h5() (in module pytc.solver.test.test_jax_xtc_ccsd) save_optimization_history() (in module pytc.vmc.mcmc_utils) save_walkers() (in module pytc.vmc.mcmc_utils) ScalableDirectSandwichesJax (class in pytc.df.thc) schedule_intermediate_estimate_bytes (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute) setUp() (pytc.ansatz.test.test_gto.TestGTO method) (pytc.ansatz.test.test_sj.TestAnsatzH2 method) (pytc.ansatz.test.test_sj.TestLocalEnergyWithWalker method) (pytc.ansatz.test.test_sj.TestMultiDetEvaluation method) (pytc.jastrow.test.test_bh.TestBoysHandy method) (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) (pytc.jastrow.test.test_bha.TestBoysHandyAnalytical method) (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiType method) (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiTypeLiH method) (pytc.jastrow.test.test_bha_benchmark.TestBoysHandyBenchmark method) (pytc.jastrow.test.test_composite.TestCompositeJastrow method) (pytc.jastrow.test.test_dtn.TestDTN method) (pytc.jastrow.test.test_ncusp.TestNuclearCuspFiniteDiff method) (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) (pytc.jastrow.test.test_nn.TestCompositeNeural method) (pytc.jastrow.test.test_nn.TestNeuralBase method) (pytc.jastrow.test.test_nn.TestNeuralEE method) (pytc.jastrow.test.test_nn.TestNeuralEEN method) (pytc.jastrow.test.test_nn.TestNeuralEN method) (pytc.jastrow.test.test_poly.TestSimpleJastrowJAX method) (pytc.legacy.jastrow.test.test_jastrow.TestSM7Specific method) (pytc.solver.test.test_df_xtc_ccsd.TestXTCCCSD_DF method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectRandomFP64 method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestStreamedXParity method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTuckerXFactorDirect method) (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) (pytc.solver.test.test_jax_xtc_ccsd.TestXTCCCSD method) (pytc.solver.test.test_xtc_ccsd.TestXTCCCSD method) (pytc.test.test_cache_state.TestCacheStateRoundTrip method) (pytc.test.test_cache_state.TestCheckMoCoeffMatches method) (pytc.test.test_df.TestISDFReconstruction method) (pytc.test.test_fno.TestMakeFNOMoCoeff method) (pytc.test.test_fno_end_to_end.TestFNOEndToEnd method) (pytc.test.test_isdf_ranges.TestISDFRanges method) (pytc.test.test_kmat.TestKmat method) (pytc.test.test_kmat.TestStreamingContractionParity method) (pytc.test.test_scf.TestTCSCF method) (pytc.test.test_tc.TestTC method) (pytc.test.test_tc_block.TestTCBlock method) (pytc.test.test_vvvv_paneling.TestComputeMediumBlocksTiled method) (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) (pytc.test.test_vvvv_paneling.TestVVVVPaneling method) (pytc.test.test_xla_compilation_cache.TestXlaCompilationCache method) (pytc.test.test_xtc_isdf.TestISDF method) (pytc.test.test_xtc_tucker_x.TestTuckerXAlgebra method) (pytc.test.test_xtc_tucker_x.TestTuckerXSolverViews method) (pytc.vmc.test.test_enhancement.TestJacobianSubsampling method) (pytc.vmc.test.test_enhancement.TestNewtonMergedGradient method) (pytc.vmc.test.test_enhancement.TestOptimizeRefVar method) (pytc.vmc.test.test_enhancement.TestPsiCaching method) (pytc.vmc.test.test_enhancement.TestShermanMorrison method) (pytc.vmc.test.test_ham.TestHamiltonian method) (pytc.vmc.test.test_ham.TestHamiltonianGrad method) (pytc.vmc.test.test_ham.TestMemoryUsage method) (pytc.vmc.test.test_jastrow_terms_finite_diff.TestComputeJastrowTermsFiniteDiff method) (pytc.vmc.test.test_vmc.TestWalkerDataclass method)

setup_logging() (in module pytc) setUpClass() (pytc.ansatz.test.test_det.TestSlaterDet class method) (pytc.legacy.jastrow.test.test_jastrow.TestJastrow class method) (pytc.legacy.jastrow.test.test_jastrow.TestSM7 class method) (pytc.legacy.test.test_df.TestDF class method) (pytc.legacy.test.test_kmat.TestISDF class method) (pytc.legacy.test.test_kmat.TestKmat class method) (pytc.legacy.test.test_lmat.TestLmat class method) (pytc.legacy.test.test_tc.TestTC class method) (pytc.legacy.test.test_xtc.TestXTC class method) (pytc.solver.test.test_isdf_gauge_reuse.GaugeReuseTest class method) (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest class method) (pytc.solver.test.test_isdf_xtc_ccsd.PreloadSuppressionTest class method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectPhysicalH10 class method) (pytc.solver.test.test_kmat_tile_parity.KmatTileParityTest class method) (pytc.solver.test.test_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks class method) (pytc.test.test_kmat.TestKmatFromAuxParity class method) (pytc.test.test_xtc.TestXTC class method) (pytc.test.test_xtc_block.TestXTCBlock class method) (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn class method) (pytc.vmc.test.test_optimizer_mask.TestPublicOptimizeFrozenParams class method) shard_map_wrap() (in module pytc.vmc.sharding) shard_vmap() (in module pytc.vmc.sharding) shard_walker() (in module pytc.vmc.sharding) sharded_batched_vmap() (in module pytc.vmc.sharding) SimpleJastrow (class in pytc.legacy.test.test_lmat) SimpleTestJastrow (class in pytc.legacy.jastrow.test.test_jastrow) SM17 (class in pytc.legacy.jastrow.sm17) SM7 (class in pytc.legacy.jastrow.sm7) sm7_coeffs_to_bh_terms() (in module pytc.jastrow.test.test_bh) solve_least_squares() (in module pytc.legacy.df) step() (pytc.vmc.optimizer.NewtonOptimizer method)

T

TC (class in pytc.legacy.tc) TCSCF (class in pytc.scf) tearDown() (pytc.solver.test.test_df_xtc_ccsd.TestXTCCCSD_DF method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout method) (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) (pytc.solver.test.test_jax_xtc_ccsd.TestXTCCCSD method) (pytc.solver.test.test_xtc_ccsd.TestXTCCCSD method) (pytc.test.test_cache_state.TestCacheStateRoundTrip method) (pytc.test.test_cache_state.TestCheckMoCoeffMatches method) (pytc.test.test_panel_blk_override.TestFixedRbsCacheKey method) (pytc.test.test_panel_blk_override.TestPanelBlkOverrides method) tearDownClass() (pytc.solver.test.test_isdf_gauge_reuse.GaugeReuseTest class method) (pytc.solver.test.test_isdf_xtc_ccsd.PreloadSuppressionTest class method) (pytc.solver.test.test_kmat_tile_parity.KmatTileParityTest class method) (pytc.solver.test.test_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks class method) temporary_bytes (pytc.solver.isdf_xtc_ccsd.CompiledXLAMemory attribute) test_acceptance_target_zero_rejected() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_accuracy() (in module pytc.legacy.df) test_all_devices_present() (pytc.test.test_vvvv_paneling.TestBroadcastToDevices method) test_all_electron_move_mask() (pytc.vmc.test.test_vmc.TestWalkerDataclass method) test_analytic_poly_values() (pytc.vmc.test.test_jastrow_terms_finite_diff.TestComputeJastrowTermsFiniteDiff method) test_antisymmetry() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) test_auto_defaults_to_estimated_square_tiles() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_auto_tiers_rank_major_match_innermost() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout method) test_aux_recovery_is_the_public_default() (pytc.test.test_kmat.TestKmatFromAuxParity method) test_backpressure_blocks_when_queue_full() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_bad_gpu_max_memory_mb_ignored() (pytc.test.test_panel_blk_override.TestPanelBlkOverrides method) test_bad_panel_blk_ignored() (pytc.test.test_panel_blk_override.TestPanelBlkOverrides method) test_basis_evaluation() (pytc.legacy.test.test_tc.TestTC method) (pytc.test.test_tc.TestTC method) (pytc.test.test_xtc.TestXTC method) test_basis_mismatch_returns_mf_unchanged() (pytc.test.test_cache_state.TestSyncRejectsWrongBasis method) test_batch_consistency() (pytc.jastrow.test.test_poly.TestSimpleJastrowJAX method) test_batch_evaluation() (pytc.jastrow.test.test_poly.TestSimpleJastrowJAX method) test_batch_size_handling() (pytc.test.test_kmat.TestKmat method) test_batched_accumulators_match_full_jacobian_stats() (pytc.vmc.test.test_enhancement.TestNewtonMergedGradient method) test_batched_energy_loss() (in module pytc.vmc.test.test_loss) test_batched_newton_step_matches_unbatched() (pytc.vmc.test.test_enhancement.TestNewtonMergedGradient method) test_batched_newton_step_with_jacobian_sampling_is_finite() (pytc.vmc.test.test_enhancement.TestNewtonMergedGradient method) test_batched_one_electron_moves() (pytc.ansatz.test.test_det.TestSlaterDet method) test_be() (pytc.vmc.test.test_vmc.TestJastrowOptimization method) test_be_atom() (pytc.vmc.test.test_vmc.TestHartreeFockEnergy method) test_be_ccpvdz() (pytc.vmc.test.test_enhancement.TestOptimizeRefVar method) test_be_function_evaluation() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_be_function_evaluation_multiple_points() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_be_gradient_r1() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_be_gradient_r1_multiple_points() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_be_hf_energy() (pytc.vmc.test.test_ham.TestHamiltonian method) test_be_sto3g() (pytc.vmc.test.test_enhancement.TestOptimizeRefVar method) test_benzene_grad_performance() (pytc.vmc.test.test_ham.TestHamiltonianGrad method) test_block_of_one() (pytc.test.test_kernel_process_ovvv_block.TestKernelProcessOvvvBlock method) test_both_set() (pytc.test.test_panel_blk_override.TestPanelBlkOverrides method) test_boundary_conditions() (pytc.ansatz.test.test_det.TestSlaterDet method) test_burn_in_honours_adapt_step_size_false() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_bytes_kwarg_is_stripped_before_calling_fn() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_cache_populated_by_det() (pytc.vmc.test.test_enhancement.TestPsiCaching method) test_cache_populated_by_eval_sj() (pytc.vmc.test.test_enhancement.TestPsiCaching method) test_calc_v_vector() (pytc.legacy.test.test_lmat.TestLmat method) test_cgroup_missing_returns_none() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_cgroup_v1_parsing() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_cgroup_v2_parsing() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_cgroup_v2_unlimited_falls_through_to_none() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_chunked_contract_matches_direct_without_full_x_slice() (pytc.test.test_xtc_delta_u_chunking.TestDeltaUChunking method) test_combined_loss() (in module pytc.vmc.test.test_loss) test_complete_term_map_matches_reconstructed_x_reference() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTuckerXFactorDirect method) test_composite_compute() (pytc.jastrow.test.test_nn.TestCompositeNeural method) test_compute() (pytc.jastrow.test.test_nn.TestNeuralEN method) test_compute_function() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_compute_jastrow_terms_shape() (pytc.vmc.test.test_ham.TestHamiltonian method) test_compute_jastrow_terms_speedup() (pytc.jastrow.test.test_bha_benchmark.TestBoysHandyBenchmark method) test_compute_jastrow_terms_zero_params() (pytc.vmc.test.test_ham.TestHamiltonian method) test_compute_matches_lih() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiTypeLiH method) test_compute_matches_multi_type() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiType method) test_compute_matches_reference() (pytc.jastrow.test.test_bha.TestBoysHandyAnalytical method) test_compute_potential_matrix_shape() (pytc.vmc.test.test_ham.TestHamiltonian method) test_compute_single_walker_energy() (pytc.vmc.test.test_ham.TestHamiltonian method) test_compute_values() (pytc.jastrow.test.test_composite.TestCompositeJastrow method) test_compute_vvvv_block_df_matches_dense_reference() (pytc.test.test_vvvv_paneling.TestVVVVPaneling method) test_context_manager_drains_on_clean_exit() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_context_manager_joins_thread_on_exception() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_cpu_uses_measured_host_available_memory() (pytc.test.test_panel_blk_override.TestDeviceMemoryBudget method) test_cusp_condition() (pytc.legacy.jastrow.test.test_jastrow.TestJastrow method) test_cusp_correction() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_cusp_exactly_half() (pytc.jastrow.test.test_dtn.TestDTNCuspPreservation method) test_cusp_preserved_after_optimize_ref_var() (pytc.jastrow.test.test_dtn.TestDTNCuspPreservation method) test_decay_to_zero() (pytc.jastrow.test.test_dtn.TestDTN method) test_default_unset_is_none() (pytc.test.test_panel_blk_override.TestPanelBlkOverrides method) test_delta_h() (pytc.test.test_xtc.TestXTC method) test_delta_U() (pytc.test.test_xtc.TestXTC method) test_delta_U_isdf_convergence() (pytc.legacy.test.test_xtc.TestXTC method) test_density_fit_method() (pytc.solver.test.test_df_xtc_ccsd.TestXTCCCSD_DF method) test_det_ratio_matches_full_recomputation() (pytc.vmc.test.test_enhancement.TestShermanMorrison method) test_determinant_value() (pytc.ansatz.test.test_det.TestSlaterDet method) test_device_stats_fallback_keys() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_df_rccsd_energy() (pytc.solver.test.test_df_xtc_ccsd.TestXTCCCSD_DF method) test_direct_tile_factor_view_matches_dense_x() (pytc.test.test_xtc_tucker_x.TestTuckerXSolverViews method) test_dispatcher_xstream_matches_full_dispatcher() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestStreamedXParity method) test_drain_blocks_until_empty() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_electron_cusp() (pytc.jastrow.test.test_bh.TestBoysHandy method) test_electron_cusp_h2o() (pytc.jastrow.test.test_bh.TestBoysHandy method) test_electron_electron_cusp() (pytc.legacy.jastrow.test.test_jastrow.TestSM7Specific method) test_electron_electron_scaling() (pytc.legacy.jastrow.test.test_jastrow.TestSM7Specific method) test_electron_symmetry() (pytc.jastrow.test.test_bh.TestBoysHandy method) (pytc.jastrow.test.test_dtn.TestDTN method) test_empty_devices() (pytc.test.test_vvvv_paneling.TestBroadcastToDevices method) test_empty_frozen_params_does_not_create_mask() (pytc.vmc.test.test_optimizer_mask.TestGradientMask method) test_energy_loss() (in module pytc.vmc.test.test_loss) test_env_change_repeat_capped_calls_hit_cache() (pytc.test.test_panel_blk_override.TestFixedRbsCacheKey method) test_env_change_same_process_invalidates_stale_rbs() (pytc.test.test_panel_blk_override.TestFixedRbsCacheKey method) test_environment_cache_dir_is_created_and_configured() (pytc.test.test_xla_compilation_cache.TestXlaCompilationCache method) test_epsilon_defaults_match() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalNearCoalescence method) test_equal_overrides_win() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_error_does_not_block_subsequent_submits() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_error_latched_and_reraised_on_next_submit() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_errors() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_eval_local_energy() (pytc.vmc.test.test_ham.TestHamiltonian method) test_eval_mo_against_numpy_spline() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_eval_shape() (pytc.legacy.jastrow.test.test_jastrow.TestJastrow method) (pytc.legacy.jastrow.test.test_jastrow.TestSM7 method) test_eval_symmetry() (pytc.legacy.jastrow.test.test_jastrow.TestJastrow method) (pytc.legacy.jastrow.test.test_jastrow.TestSM7 method) test_every_term_and_pair_swapped_term_matches_dense_tile_path() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectRandomFP64 method) test_excitation_det_value() (pytc.ansatz.test.test_det.TestSlaterDet method) test_explicit_cache_dir_overrides_environment() (pytc.test.test_xla_compilation_cache.TestXlaCompilationCache method) test_extra_component_raises() (pytc.vmc.test.test_ham.TestJastrowTermsCompositeLengthMismatch method) test_extra_tile_bytes_fn_forwarded_by_resolve() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_extra_tile_bytes_fn_reduces_blksize() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_factor_direct_residual_matches_dense_x() (pytc.test.test_xtc_tucker_x.TestTuckerXAlgebra method) test_falls_back_to_kernel_on_basis_mismatch() (pytc.test.test_cache_state.TestPrepareMfFallsBackOnRejectedSync method) test_fd_grad_and_lap_r1_lih() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiTypeLiH method) test_fd_grad_and_lap_r1_multi_type() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiType method) test_final_residual_has_rccsd_pair_symmetry() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectRandomFP64 method) test_find_max_blksize_basic() (pytc.test.test_vvvv_paneling.TestTileMemory method) test_find_max_blksize_nothing_fits() (pytc.test.test_vvvv_paneling.TestTileMemory method) test_find_max_blksize_with_host_constraint() (pytc.test.test_vvvv_paneling.TestTileMemory method) test_fingerprint_encodes_shape_sum_norm() (pytc.test.test_cache_state.TestFingerprint method) test_first_call_runs_kernel_second_call_syncs() (pytc.test.test_cache_state.TestPrepareMf method) test_first_complete_interval_uses_all_interval_samples() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_first_from_xtc_writes_mo_coeff() (pytc.test.test_cache_state.TestISDFXTCAutoSavesMoCoeff method) test_fixed_pivots_phi_piv_bit_identical() (pytc.test.test_fixed_pivots.TestFixedPivots method) test_fixed_pivots_reproduces_native_pivots() (pytc.test.test_fixed_pivots.TestFixedPivots method) test_fixed_pivots_shapes_and_finiteness() (pytc.test.test_fixed_pivots.TestFixedPivots method) test_fixed_pivots_validation_duplicates_raise() (pytc.test.test_fixed_pivots.TestFixedPivots method) test_fixed_pivots_validation_non_1d_raises() (pytc.test.test_fixed_pivots.TestFixedPivots method) test_fixed_pivots_validation_out_of_range_raises() (pytc.test.test_fixed_pivots.TestFixedPivots method) test_fixed_pivots_xi_agrees_to_double_precision() (pytc.test.test_fixed_pivots.TestFixedPivots method) test_flexible_input() (pytc.legacy.jastrow.test.test_jastrow.TestJastrow method) test_forced_tier2_host_resident_matches_full_lift() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_forced_tier2_matches_tier3() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_forced_tier3_stream_matches_full_lift() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_forced_tier_skips_host_probe() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_forced_tiles_match_default() (pytc.solver.test.test_kmat_tile_parity.KmatTileParityTest method) test_forced_two_local_devices_drive_jax_vvvv_scheduler() (pytc.test.test_vvvv_paneling.TestSolverRoundRobin method) test_free_bytes_uses_reported_limit_and_usage() (pytc.test.test_panel_blk_override.TestDeviceMemoryBudget method) test_free_host_capped_by_cgroup() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_freezes_only_selected_jastrow() (pytc.vmc.test.test_optimizer_mask.TestGradientMask method) test_from_pyscf_grid_chunk_size_validation() (pytc.test.test_tc.TestTC method) test_from_pyscf_grid_chunking_matches_unchunked() (pytc.test.test_tc.TestTC method) test_full_rank_factor_only_view_matches_dense_x() (pytc.test.test_xtc_tucker_x.TestRealFactorOnlyH2 method) test_full_rank_streamed_basis_and_core_recover_x() (pytc.test.test_xtc_tucker_x.TestStreamedTuckerBuild method) test_full_vs_block_oooo() (pytc.test.test_tc_block.TestTCBlock method) (pytc.test.test_xtc_block.TestXTCBlock method) test_full_vs_block_oovv() (pytc.test.test_tc_block.TestTCBlock method) (pytc.test.test_xtc_block.TestXTCBlock method) test_full_vs_subsample_gradient_structure() (pytc.vmc.test.test_enhancement.TestJacobianSubsampling method) test_fused_sketch_matches_materialized_x() (pytc.test.test_xtc_tucker_x.TestRealFactorOnlyH2 method) test_fused_sketch_shard_matches_dense_panel_projection() (pytc.test.test_xtc_tucker_x.TestStreamedTuckerBuild method) test_gauss_newton_exact_gradient_matches_original() (pytc.vmc.test.test_enhancement.TestNewtonMergedGradient method) test_generic_delta_u_and_normal_order_factor_views_match_dense_x() (pytc.test.test_xtc_tucker_x.TestTuckerXSolverViews method) test_get_2b_against_numpy() (pytc.test.test_tc.TestTC method) test_get_2b_convergence() (pytc.test.test_xtc_isdf.TestISDF method) test_get_eri_without_incore_cache() (pytc.test.test_tc.TestTC method) test_get_mf_dm() (pytc.legacy.test.test_xtc.TestXTC method) test_gpu_max_memory_mb_change_produces_distinct_cache_entry() (pytc.test.test_panel_blk_override.TestFixedRbsCacheKey method) test_gpu_max_memory_mb_set() (pytc.test.test_panel_blk_override.TestPanelBlkOverrides method) test_grad_and_laplacian_match_lih() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiTypeLiH method) test_grad_and_laplacian_match_multi_type() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiType method) test_grad_and_laplacian_match_reference() (pytc.jastrow.test.test_bha.TestBoysHandyAnalytical method) test_grad_antisymmetry() (pytc.legacy.jastrow.test.test_jastrow.TestJastrow method) test_grad_finite_diff() (pytc.vmc.test.test_jastrow_terms_finite_diff.TestComputeJastrowTermsFiniteDiff method) test_grad_near_hydrogen() (pytc.jastrow.test.test_ncusp.TestNuclearCuspFiniteDiff method) test_grad_near_oxygen() (pytc.jastrow.test.test_ncusp.TestNuclearCuspFiniteDiff method) test_grad_r2_matches_multi_type() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiType method) test_grad_r2_matches_reference() (pytc.jastrow.test.test_bha.TestBoysHandyAnalytical method) test_grad_shape() (pytc.legacy.jastrow.test.test_jastrow.TestJastrow method) (pytc.legacy.jastrow.test.test_jastrow.TestSM7 method) test_gradient_computation() (pytc.jastrow.test.test_bh.TestBoysHandy method) (pytc.jastrow.test.test_dtn.TestDTN method) test_gradient_vs_finite_diff() (pytc.jastrow.test.test_dtn.TestDTN method) test_gradients_and_laplacians() (pytc.jastrow.test.test_composite.TestCompositeJastrow method) test_grid_initialization() (pytc.legacy.test.test_tc.TestTC method) (pytc.test.test_tc.TestTC method) (pytc.test.test_xtc.TestXTC method) test_h10_current_isdf_factors_and_current_tile_path() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectPhysicalH10 method) test_h2_kernels_recover_from_laux_and_haux() (pytc.test.test_kmat.TestKmatFromAuxParity method) test_h2_sto3g() (pytc.ansatz.test.test_gto.TestGTO method) (pytc.vmc.test.test_enhancement.TestOptimizeRefVar method) test_h2_streamed_aux_recovery_matches_direct_from_hdf5() (pytc.test.test_kmat.TestKmatFromAuxParity method) test_h2o() (pytc.vmc.test.test_ham.TestJastrowTermsPolymorphicDispatch method) test_h2o_dz() (pytc.ansatz.test.test_gto.TestGTO method) test_h2o_dz_spherical() (pytc.ansatz.test.test_gto.TestGTO method) test_h2o_gradients() (pytc.jastrow.test.test_nn.TestNeuralEEN method) test_h2o_sto3g() (pytc.vmc.test.test_enhancement.TestOptimizeRefVar method) test_h2o_symmetry() (pytc.jastrow.test.test_nn.TestNeuralEEN method) test_has_state_false_when_missing() (pytc.test.test_cache_state.TestCacheStateRoundTrip method) test_hcore() (pytc.test.test_scf.TestTCSCF method) test_he_function_evaluation() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_he_function_evaluation_multiple_points() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_he_gradient_r1() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_he_gradient_r1_multiple_points() (pytc.jastrow.test.test_bh.TestBoysHandyVsSM7 method) test_hermitian_limit() (pytc.solver.test.test_jax_xtc_ccsd.TestXTCCCSD method) (pytc.solver.test.test_xtc_ccsd.TestXTCCCSD method) test_hits_hard_cap_without_hanging() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_hook_executes_streamed_contraction() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_hook_executes_tucker_factor_direct_contraction() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_hook_owned_by_subclass() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedDispatchSurfaceTest method) test_hook_refuses_materialized_vvvv() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_init() (pytc.jastrow.test.test_bh.TestBoysHandy method) (pytc.jastrow.test.test_dtn.TestDTN method) (pytc.test.test_scf.TestTCSCF method) test_init_electron_configs() (pytc.vmc.test.test_vmc.TestElectronInitialization method) test_init_restricted() (pytc.ansatz.test.test_det.TestSlaterDet method) test_init_unrestricted() (pytc.ansatz.test.test_det.TestSlaterDet method) test_init_with_excitation() (pytc.ansatz.test.test_det.TestSlaterDet method) test_init_with_nelec() (pytc.ansatz.test.test_det.TestSlaterDet method) test_initialize_walkers() (pytc.vmc.test.test_vmc.TestWalkerDataclass method) test_invalid_excitation() (pytc.ansatz.test.test_det.TestSlaterDet method) test_invalid_layout_raises() (pytc.test.test_vvvv_paneling.TestTrimPanel method) test_invalid_max_pending_rejected() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_inverse_matches_full_recomputation() (pytc.vmc.test.test_enhancement.TestShermanMorrison method) test_isdf_ccsd_convergence() (pytc.legacy.test.test_xtc.TestXTC method) test_isdf_convergence() (pytc.legacy.test.test_kmat.TestISDF method) test_isdf_delta_U_accuracy() (pytc.test.test_xtc_isdf.TestISDF method) test_isdf_kmat_accuracy() (pytc.test.test_xtc_isdf.TestISDF method) test_isdf_n_factor_dispatches_to_factor_only_builder() (pytc.test.test_xtc_tucker_x.TestRealFactorOnlyH2 method) test_isdf_tc_get_2b_ranges() (pytc.test.test_isdf_ranges.TestISDFRanges method) test_isdf_tile_peak_bytes_formula() (pytc.test.test_vvvv_paneling.TestTileMemory method) test_isdf_tile_peak_bytes_include_d() (pytc.test.test_vvvv_paneling.TestTileMemory method) test_isdf_tile_peak_bytes_zero_nfused() (pytc.test.test_vvvv_paneling.TestTileMemory method) test_isdf_xtc_get_2b_ranges() (pytc.test.test_isdf_ranges.TestISDFRanges method) test_isdf_xtc_get_delta_U_ranges() (pytc.test.test_isdf_ranges.TestISDFRanges method) test_jastrow_parameter_sensitivity() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) test_jastrow_partial_update_matches_full() (pytc.vmc.test.test_enhancement.TestShermanMorrison method) test_jastrow_terms() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) test_jastrow_terms_analytical() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) test_jax_contract_vvvv_t2_matches_dense_reference() (pytc.test.test_vvvv_paneling.TestVVVVPaneling method) test_job_cgroup_discovered_via_proc_self_cgroup() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_K1_against_numpy_all_sizes() (pytc.test.test_kmat.TestKmat method) test_K1_antisym_pq_matches_legacy_transpose() (pytc.test.test_kmat.TestStreamingContractionParity method) test_K1_isdf_streaming_host_matches_jit() (pytc.test.test_kmat.TestStreamingContractionParity method) test_k1_k2_symmetry() (pytc.legacy.test.test_kmat.TestKmat method) test_K1_minus_K2_resident_fast_path_matches_jit() (pytc.test.test_kmat.TestStreamingContractionParity method) test_K1_minus_K2_streaming_device_matches_jit() (pytc.test.test_kmat.TestStreamingContractionParity method) test_K1_minus_K2_streaming_host_matches_jit() (pytc.test.test_kmat.TestStreamingContractionParity method) test_K1_shapes() (pytc.test.test_kmat.TestKmat method) test_k2_k3_symmetry() (pytc.legacy.test.test_kmat.TestKmat method) test_K3_against_numpy_all_sizes() (pytc.test.test_kmat.TestKmat method) test_K3_shapes() (pytc.test.test_kmat.TestKmat method) test_K3_streaming_host_matches_jit() (pytc.test.test_kmat.TestStreamingContractionParity method) test_k_shapes() (pytc.legacy.test.test_kmat.TestKmat method) test_kept_virtuals_semicanonical() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_kernel() (pytc.test.test_scf.TestTCSCF method) test_l_matrix_shape() (pytc.legacy.test.test_lmat.TestLmat method) test_l_matrix_symmetry() (pytc.legacy.test.test_lmat.TestLmat method) test_lap_finite_diff() (pytc.vmc.test.test_jastrow_terms_finite_diff.TestComputeJastrowTermsFiniteDiff method) test_lap_near_hydrogen() (pytc.jastrow.test.test_ncusp.TestNuclearCuspFiniteDiff method) test_lap_near_oxygen() (pytc.jastrow.test.test_ncusp.TestNuclearCuspFiniteDiff method) test_laplacian() (pytc.ansatz.test.test_det.TestSlaterDet method) test_laplacian_vs_finite_diff() (pytc.jastrow.test.test_dtn.TestDTN method) test_laplacian_with_walker() (pytc.ansatz.test.test_det.TestSlaterDet method) test_large_block_build_uses_expected_panel_layouts() (pytc.solver.test.test_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks method) test_large_block_datasets_are_chunked() (pytc.solver.test.test_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks method) test_large_randomized() (pytc.test.test_kernel_process_ovvv_block.TestKernelProcessOvvvBlock method) test_layout_attribute_wins_over_ambiguous_shape() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout method) test_layout_detection() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout method) test_left_and_right_match_reconstructed_x_reference() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTuckerXFactorDirect method) test_left_and_right_streamed_match_full_block() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestStreamedXParity method) test_legacy_kernels_block_auto_save() (pytc.test.test_cache_state.TestLegacyCacheNotOverwritten method) test_lih() (pytc.vmc.test.test_ham.TestJastrowTermsPolymorphicDispatch method) (pytc.vmc.test.test_vmc.TestHartreeFockEnergy method) test_lih_sto3g() (pytc.vmc.test.test_enhancement.TestOptimizeRefVar method) test_lion_weight_decay_cannot_move_frozen_parameters() (pytc.vmc.test.test_optimizer_mask.TestGradientMask method) test_local_energy_along_axis() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_local_energy_with_walker() (pytc.ansatz.test.test_sj.TestLocalEnergyWithWalker method) test_log_gradients() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_log_summary_noop_before_any_job() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_malformed_tucker_x_does_not_fall_back_to_valid_dense_x() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_mask_preserves_tuple_parameter_structure() (pytc.vmc.test.test_optimizer_mask.TestGradientMask method) test_match_returns_true() (pytc.test.test_cache_state.TestCheckMoCoeffMatches method) test_matched_mo_coeff_passes() (pytc.test.test_cache_state.TestFromXtcFailsOnMismatchedMoCoeff method) test_matrix_shape() (pytc.ansatz.test.test_det.TestSlaterDet method) test_mcmc_rank1_cache_consistency_det() (pytc.vmc.test.test_enhancement.TestShermanMorrison method) test_mcmc_rank1_cache_consistency_sj() (pytc.vmc.test.test_enhancement.TestShermanMorrison method) test_memory_scaling() (pytc.vmc.test.test_ham.TestMemoryUsage method) test_metropolis_hastings_resets_mask() (pytc.vmc.test.test_vmc.TestWalkerDataclass method) test_mf_copy_preserves_eri_cache() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_mismatched_mo_coeff_raises() (pytc.test.test_cache_state.TestFromXtcFailsOnMismatchedMoCoeff method) test_mismatched_overrides_raise() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_missing_kernel_fails_closed_naming_key() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_missing_memory_limit_fails_instead_of_assuming_space() (pytc.test.test_panel_blk_override.TestDeviceMemoryBudget method) test_missing_psutil_does_not_break_dispatch() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method)

test_mo_coeff_handling() (pytc.test.test_tc.TestTC method) test_mo_coeff_only_is_not_usable() (pytc.test.test_cache_state.TestCacheHasMfStateRequiresMoOcc method) test_mo_sums_debug() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_mo_values_symmetry() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_most_restrictive_ancestor_wins() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_multi_accuracy() (in module pytc.legacy.df) test_multi_atom_type() (pytc.jastrow.test.test_dtn.TestDTN method) test_multi_decomposition() (pytc.legacy.test.test_df.TestDF method) test_multi_det_cancellation() (pytc.ansatz.test.test_sj.TestMultiDetEvaluation method) test_multi_det_two_identical() (pytc.ansatz.test.test_sj.TestMultiDetEvaluation method) test_multi_det_value_matches_manual() (pytc.ansatz.test.test_sj.TestMultiDetEvaluation method) test_multi_det_walker_cache() (pytc.ansatz.test.test_sj.TestMultiDetEvaluation method) test_multi_gpu_hdf5_both_forces_host() (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) test_multi_gpu_in_ram_forces_host() (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) test_multi_tile_matches_reference() (pytc.test.test_vvvv_paneling.TestComputeMediumBlocksTiled method) test_multi_type_always_generic() (pytc.jastrow.test.test_bha.TestBoysHandyRoutingGuard method) test_multi_type_explicit_bha_construction() (pytc.jastrow.test.test_bha.TestBoysHandyRoutingGuard method) test_multidevice_parity() (pytc.test.test_df.TestISDFMultiDeviceSharding method) test_n_keep_truncates_and_shapes() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_newton_optimizer_step_matches() (pytc.vmc.test.test_enhancement.TestNewtonMergedGradient method) test_newton_rejects_frozen_params_before_setup() (pytc.vmc.test.test_optimizer_mask.TestGradientMask method) test_nhccsd() (pytc.legacy.test.test_xtc.TestXTC method) (pytc.test.test_xtc.TestXTC method) test_no_adaptation_before_first_complete_interval() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_no_trim_needed() (pytc.test.test_vvvv_paneling.TestTrimPanel method) test_no_truncation_spans_full_space() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_nocc_equals_nvir() (pytc.test.test_kernel_process_ovvv_block.TestKernelProcessOvvvBlock method) test_none_device_returns_original() (pytc.test.test_vvvv_paneling.TestBroadcastToDevices method) test_nonorthogonal_basis_is_rejected() (pytc.test.test_xtc_tucker_x.TestStreamedTuckerBuild method) test_nonpositive_chunk_and_max_steps_rejected() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_nonzero_inside_cutoff() (pytc.jastrow.test.test_dtn.TestDTN method) test_normal_order_intermediates_match_dense_x() (pytc.test.test_xtc_tucker_x.TestTuckerXAlgebra method) test_nuclear_decay() (pytc.jastrow.test.test_bh.TestBoysHandy method) test_numerical_gradient() (pytc.ansatz.test.test_det.TestSlaterDet method) (pytc.legacy.jastrow.test.test_jastrow.TestJastrow method) (pytc.legacy.jastrow.test.test_jastrow.TestSM7 method) test_numpy_materialised_once() (pytc.test.test_vvvv_paneling.TestBroadcastToDevices method) test_occ_threshold_matches_n_keep() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_occupations_descending() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_odd_nvir_panel_blk_matches_reference() (pytc.test.test_vvvv_paneling.TestComputeMediumBlocksTiled method) test_one_body() (pytc.test.test_xtc.TestXTC method) test_one_electron_move_mask() (pytc.vmc.test.test_vmc.TestWalkerDataclass method) test_one_electron_move_uses_cache() (pytc.vmc.test.test_enhancement.TestPsiCaching method) test_oooo_has_pq_rs_symmetry() (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) test_oooo_matches_einsum() (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) test_ooov_matches_einsum() (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) test_optax_step_keeps_frozen_parameters_unchanged() (pytc.vmc.test.test_optimizer_mask.TestGradientMask method) test_optimize_ref_var_h_chain_runs_with_batched_newton() (pytc.vmc.test.test_enhancement.TestBatchedNewtonIntegration method) test_orthonormal_in_overlap_metric() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_out_of_core_kmat_mode_is_persisted() (pytc.test.test_kmat.TestKmatFromAuxParity method) test_oversized_step_never_zeros_step_size() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_ovoo_matches_einsum() (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) test_ovvv_matches_public_reference() (pytc.solver.test.test_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks method) test_padded_direct_tile_factor_view_matches_dense_x() (pytc.test.test_xtc_tucker_x.TestTuckerXSolverViews method) test_pair_grid_matches_reference_h2o() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalPairGrid method) test_pair_grid_matches_reference_lih() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalPairGrid method) test_pair_grid_matches_reference_single_type() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalPairGrid method) test_panel_blk_set() (pytc.test.test_panel_blk_override.TestPanelBlkOverrides method) test_panel_reader_major_pads_and_bounds() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout method) test_panel_reader_pads_and_bounds() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestStreamedXParity method) test_parallel_det_speedup() (pytc.ansatz.test.test_det.TestSlaterDet method) test_param_gradient() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) (pytc.jastrow.test.test_poly.TestSimpleJastrowJAX method) test_param_gradients() (pytc.jastrow.test.test_composite.TestCompositeJastrow method) test_param_gradients_near_coalescence_h2o() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalNearCoalescence method) test_param_initialization() (pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow method) test_parameter_gradient_nan_check() (pytc.jastrow.test.test_bha.TestBoysHandyAnalytical method) (pytc.jastrow.test.test_dtn.TestDTN method) test_parameter_handling() (pytc.jastrow.test.test_bh.TestBoysHandy method) (pytc.jastrow.test.test_dtn.TestDTN method) test_parent_has_no_hook_attribute() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedDispatchSurfaceTest method) test_partial_block() (pytc.test.test_kernel_process_ovvv_block.TestKernelProcessOvvvBlock method) test_partial_override_keeps_other_axis_auto() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_pipelined_reraises_non_oom_jax_error() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_pipelined_retries_at_half_panel_on_device_oom() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_pipelined_retries_when_oom_surfaces_at_execution() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_pipelined_wrappers_bitwise_match_streamed_at_same_panel_width() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_position_gradient() (pytc.jastrow.test.test_poly.TestSimpleJastrowJAX method) test_potential_matrix_values() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) (pytc.vmc.test.test_ham.TestHamiltonian method) test_pr_layout_genuine_oom_raises_with_layout_in_message() (pytc.test.test_xtc_delta_u_chunking.TestDeltaUAutoshrinkGuard method) test_pr_trims_axes_0_and_2() (pytc.test.test_vvvv_paneling.TestTrimPanel method) test_pregate_skips_evaluation_when_acceptance_out_of_band() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_preserves_submit_order() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_production_scale_does_not_return_oom_blk() (pytc.test.test_vvvv_paneling.TestV3OPanelSizing method) test_profile_records_per_term_wall_and_compiled_memory_accounting() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectRandomFP64 method) test_profiles_use_the_actual_compiled_full_and_x_executables() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectRandomFP64 method) test_ps_trims_axes_0_and_3() (pytc.test.test_vvvv_paneling.TestTrimPanel method) test_public_optimize_keeps_frozen_factor_fixed() (pytc.vmc.test.test_optimizer_mask.TestPublicOptimizeFrozenParams method) test_pytc_solver_blk_caps_auto() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_pytc_solver_blk_caps_explicit_override() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_pytc_solver_blk_caps_v3o() (pytc.test.test_vvvv_paneling.TestV3OPanelSizing method) test_pytc_solver_blk_does_not_raise_auto() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing method) test_qr_layout_guard_does_not_raise_when_padded_axes_fit() (pytc.test.test_xtc_delta_u_chunking.TestDeltaUAutoshrinkGuard method) test_qr_trims_axes_1_and_2() (pytc.test.test_vvvv_paneling.TestTrimPanel method) test_ranges_custom() (pytc.test.test_tc_block.TestTCBlock method) (pytc.test.test_xtc_block.TestXTCBlock method) test_rank1_be_larger_system() (pytc.vmc.test.test_enhancement.TestShermanMorrison method) test_rank_convergence() (pytc.legacy.test.test_df.TestDF method) test_rccsd_energy() (pytc.solver.test.test_jax_xtc_ccsd.TestXTCCCSD method) (pytc.solver.test.test_xtc_ccsd.TestXTCCCSD method) test_rdm_transform_uses_overlap_metric() (pytc.test.test_fno.TestMakeFNOMoCoeff method) test_real_device_uses_device_put() (pytc.test.test_vvvv_paneling.TestBroadcastToDevices method) test_reconstruction_convergence() (pytc.test.test_df.TestISDFReconstruction method) test_reconstruction_shapes() (pytc.legacy.test.test_df.TestDF method) test_relative_cache_dir_is_rejected() (pytc.test.test_xla_compilation_cache.TestXlaCompilationCache method) test_repeated_same_env_calls_hit_cache() (pytc.test.test_panel_blk_override.TestFixedRbsCacheKey method) test_resample_walkers_upsamples_and_jitters() (pytc.vmc.test.test_mcmc_utils.TestMCMCUtils method) test_resident_d_not_double_counted_in_shrink_guard() (pytc.test.test_xtc_delta_u_chunking.TestDeltaUAutoshrinkGuard method) test_returns_view_not_copy() (pytc.test.test_vvvv_paneling.TestTrimPanel method) test_round_robin_pipeline_cycles_devices() (pytc.test.test_vvvv_paneling.TestSolverRoundRobin method) test_rtol_is_zero_effectively() (pytc.test.test_cache_state.TestCheckMoCoeffAtolTightens method) test_save_load_optimization_history() (pytc.vmc.test.test_mcmc_utils.TestMCMCUtils method) test_save_load_walkers() (pytc.vmc.test.test_mcmc_utils.TestMCMCUtils method) test_save_then_has_state_true() (pytc.test.test_cache_state.TestCacheStateRoundTrip method) test_sequential_one_electron_moves() (pytc.ansatz.test.test_det.TestSlaterDet method) test_shape_mismatch_detected() (pytc.test.test_cache_state.TestCheckMoCoeffMatches method) test_shapes() (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) test_sign_flip_detected() (pytc.test.test_cache_state.TestCheckMoCoeffMatches method) test_single_gpu_both_hdf5_forces_host() (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) test_single_gpu_hdf5_ovvv_forces_host() (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) test_single_gpu_hdf5_vovv_forces_host() (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) test_single_gpu_in_ram_keeps_gpu_accumulators() (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) test_single_point_evaluation() (pytc.jastrow.test.test_poly.TestSimpleJastrowJAX method) test_single_point_gradient() (pytc.test.test_kmat.TestKmat method) test_single_tile_matches_reference() (pytc.test.test_vvvv_paneling.TestComputeMediumBlocksTiled method) test_single_type_always_generic() (pytc.jastrow.test.test_bha.TestBoysHandyRoutingGuard method) test_single_type_explicit_bha_construction() (pytc.jastrow.test.test_bha.TestBoysHandyRoutingGuard method) test_slater_grad_lap_match_full() (pytc.vmc.test.test_enhancement.TestShermanMorrison method) test_sm17() (pytc.legacy.jastrow.test.test_sm.TestSM method) test_sm7() (pytc.legacy.jastrow.test.test_sm.TestSM method) test_small_system_gets_large_blk() (pytc.test.test_vvvv_paneling.TestV3OPanelSizing method) test_source_free_builder_cache_never_writes_dense_x() (pytc.test.test_xtc_tucker_x.TestRealFactorOnlyH2 method) test_source_free_full_rank_factor_view_matches_dense_x() (pytc.test.test_xtc_tucker_x.TestRealFactorOnlyH2 method) test_square_block() (pytc.test.test_kernel_process_ovvv_block.TestKernelProcessOvvvBlock method) test_staged_jaxprs_never_create_a_virtual_four_index_tile() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectRandomFP64 method) test_staged_x_kernels_never_create_a_virtual_four_index_tile() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTuckerXFactorDirect method) test_state_accepts_factor_only_tucker_x() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_state_builds_and_caches() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_state_prefers_rank_major_x_rm_when_present() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_state_prefers_tucker_x_when_both_stores_are_valid() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest method) test_stats_bytes_zero_when_hint_omitted() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_stats_tracks_busy_time_bytes_and_saturation() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_step_size_adapts_between_chunks_on_chunk_mean() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_streamed_rank_major_matches_innermost_bitwise() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout method) test_streamed_reads_hdf5_backing() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestStreamedXParity method) test_subclass_inherits_jax_solver() (pytc.solver.test.test_isdf_xtc_ccsd.FactorizedDispatchSurfaceTest method) test_subclass_suppresses_preload_parent_keeps_it() (pytc.solver.test.test_isdf_xtc_ccsd.PreloadSuppressionTest method) test_submit_after_close_raises() (pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer method) test_subsample_optimization_converges() (pytc.vmc.test.test_enhancement.TestJacobianSubsampling method) test_symmetry() (pytc.jastrow.test.test_nn.TestNeuralEE method) test_sync_noop_when_missing() (pytc.test.test_cache_state.TestCacheStateRoundTrip method) test_sync_round_trip_is_bit_exact() (pytc.test.test_cache_state.TestCacheStateRoundTrip method) test_synced_flipped_gauge_passes_and_adopts_cache() (pytc.solver.test.test_isdf_gauge_reuse.GaugeReuseTest method) test_tensor_decomposition() (pytc.legacy.test.test_df.TestDF method) test_terminates_early_when_stable() (pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn method) test_truncated_runs_and_all_virtual_matches_full() (pytc.test.test_fno_end_to_end.TestFNOEndToEnd method) test_two_body() (pytc.test.test_xtc.TestXTC method) test_two_body_terms() (pytc.legacy.test.test_tc.TestTC method) (pytc.test.test_tc.TestTC method) test_unknown_device_stats_refuse_tier1() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_unknown_frozen_parameter_is_rejected() (pytc.vmc.test.test_optimizer_mask.TestGradientMask method) test_unknown_host_and_device_select_tier3() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto method) test_unset_cache_dir_never_queries_home_or_configures_jax() (pytc.test.test_xla_compilation_cache.TestXlaCompilationCache method) test_unsynced_flipped_gauge_is_refused() (pytc.solver.test.test_isdf_gauge_reuse.GaugeReuseTest method) test_update_mechanism() (pytc.ansatz.test.test_det.TestSlaterDet method) test_v1_sentinel_treated_as_unlimited() (pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement method) test_v_vector_shape() (pytc.legacy.test.test_lmat.TestLmat method) test_value_sign_change() (pytc.ansatz.test.test_det.TestSlaterDet method) test_values_opposite_spin_pair_h2o() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalNearCoalescence method) test_values_same_spin_pair_h2o() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalNearCoalescence method) test_variance_loss() (in module pytc.vmc.test.test_loss) test_veff() (pytc.test.test_scf.TestTCSCF method) test_vooo_is_ovoo_transposed() (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) test_vooo_matches_einsum() (pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas method) test_vovv_matches_public_reference() (pytc.solver.test.test_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks method) test_walker_immutability() (pytc.vmc.test.test_vmc.TestWalkerDataclass method) test_walker_initialization() (pytc.vmc.test.test_vmc.TestWalkerDataclass method) test_water_dimer() (pytc.vmc.test.test_ham.TestJastrowTermsPolymorphicDispatch method) test_wavefunction_evaluation() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) test_zero_devices_treated_as_single_device() (pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators method) test_zero_jastrow_for_single_electron() (pytc.vmc.test.test_jastrow_terms_finite_diff.TestComputeJastrowTermsFiniteDiff method) test_zero_jastrow_is_identity() (pytc.vmc.test.test_vmc.TestJastrowFunctions method) TestAdaptiveBurnIn (class in pytc.vmc.test.test_adaptive_burn_in) TestAnsatzH2 (class in pytc.ansatz.test.test_sj) TestAsyncHDF5Writer (class in pytc.test.test_async_hdf5_writer) TestBatchedNewtonIntegration (class in pytc.vmc.test.test_enhancement) TestBoysHandy (class in pytc.jastrow.test.test_bh) TestBoysHandyAnalytical (class in pytc.jastrow.test.test_bha) TestBoysHandyAnalyticalMultiType (class in pytc.jastrow.test.test_bha) TestBoysHandyAnalyticalMultiTypeLiH (class in pytc.jastrow.test.test_bha) TestBoysHandyAnalyticalNearCoalescence (class in pytc.jastrow.test.test_bha) TestBoysHandyAnalyticalPairGrid (class in pytc.jastrow.test.test_bha) TestBoysHandyBenchmark (class in pytc.jastrow.test.test_bha_benchmark) TestBoysHandyRoutingGuard (class in pytc.jastrow.test.test_bha) TestBoysHandyVsSM7 (class in pytc.jastrow.test.test_bh) TestBroadcastToDevices (class in pytc.test.test_vvvv_paneling) TestCacheHasMfStateRequiresMoOcc (class in pytc.test.test_cache_state) TestCacheStateRoundTrip (class in pytc.test.test_cache_state) TestCheckMoCoeffAtolTightens (class in pytc.test.test_cache_state) TestCheckMoCoeffMatches (class in pytc.test.test_cache_state) TestCompositeJastrow (class in pytc.jastrow.test.test_composite) TestCompositeNeural (class in pytc.jastrow.test.test_nn) TestComputeJastrowTermsFiniteDiff (class in pytc.vmc.test.test_jastrow_terms_finite_diff) TestComputeMediumBlocksTiled (class in pytc.test.test_vvvv_paneling) TestDeltaUAutoshrinkGuard (class in pytc.test.test_xtc_delta_u_chunking) TestDeltaUChunking (class in pytc.test.test_xtc_delta_u_chunking) TestDeviceMemoryBudget (class in pytc.test.test_panel_blk_override) TestDF (class in pytc.legacy.test.test_df) TestDTN (class in pytc.jastrow.test.test_dtn) TestDTNCuspPreservation (class in pytc.jastrow.test.test_dtn) TestElectronInitialization (class in pytc.vmc.test.test_vmc) TestFactorDirectPhysicalH10 (class in pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) TestFactorDirectRandomFP64 (class in pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) TestFingerprint (class in pytc.test.test_cache_state) TestFixedPivots (class in pytc.test.test_fixed_pivots) TestFixedRbsCacheKey (class in pytc.test.test_panel_blk_override) TestFNOEndToEnd (class in pytc.test.test_fno_end_to_end) TestFromXtcFailsOnMismatchedMoCoeff (class in pytc.test.test_cache_state) TestGradientMask (class in pytc.vmc.test.test_optimizer_mask) TestGTO (class in pytc.ansatz.test.test_gto) TestHamiltonian (class in pytc.vmc.test.test_ham) TestHamiltonianGrad (class in pytc.vmc.test.test_ham) TestHartreeFockEnergy (class in pytc.vmc.test.test_vmc) TestISDF (class in pytc.legacy.test.test_kmat) (class in pytc.test.test_xtc_isdf) TestISDFMultiDeviceSharding (class in pytc.test.test_df) TestISDFRanges (class in pytc.test.test_isdf_ranges) TestISDFReconstruction (class in pytc.test.test_df) TestISDFXTCAutoSavesMoCoeff (class in pytc.test.test_cache_state) TestJacobianSubsampling (class in pytc.vmc.test.test_enhancement) TestJastrow (class in pytc.legacy.jastrow.test.test_jastrow) TestJastrowFunctions (class in pytc.vmc.test.test_vmc) TestJastrowOptimization (class in pytc.vmc.test.test_vmc) TestJastrowTermsCompositeLengthMismatch (class in pytc.vmc.test.test_ham) TestJastrowTermsPolymorphicDispatch (class in pytc.vmc.test.test_ham) TestKernelProcessOvvvBlock (class in pytc.test.test_kernel_process_ovvv_block) TestKmat (class in pytc.legacy.test.test_kmat) (class in pytc.test.test_kmat) TestKmatFromAuxParity (class in pytc.test.test_kmat) TestLegacyCacheNotOverwritten (class in pytc.test.test_cache_state) TestLmat (class in pytc.legacy.test.test_lmat) TestLocalEnergyWithWalker (class in pytc.ansatz.test.test_sj) TestMakeFNOMoCoeff (class in pytc.test.test_fno) TestMCMCUtils (class in pytc.vmc.test.test_mcmc_utils) TestMemoryMeasurement (class in pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) TestMemoryUsage (class in pytc.vmc.test.test_ham) TestMultiDetEvaluation (class in pytc.ansatz.test.test_sj) TestNeuralBase (class in pytc.jastrow.test.test_nn) TestNeuralEE (class in pytc.jastrow.test.test_nn) TestNeuralEEN (class in pytc.jastrow.test.test_nn) TestNeuralEN (class in pytc.jastrow.test.test_nn) TestNewtonMergedGradient (class in pytc.vmc.test.test_enhancement) TestNuclearCuspFiniteDiff (class in pytc.jastrow.test.test_ncusp) TestNuclearCuspJastrow (class in pytc.jastrow.test.test_ncusp) TestOptimizeRefVar (class in pytc.vmc.test.test_enhancement) TestPanelBlkOverrides (class in pytc.test.test_panel_blk_override) TestPrepareMf (class in pytc.test.test_cache_state) TestPrepareMfFallsBackOnRejectedSync (class in pytc.test.test_cache_state) TestPsiCaching (class in pytc.vmc.test.test_enhancement) TestPublicOptimizeFrozenParams (class in pytc.vmc.test.test_optimizer_mask) TestRankMajorXLayout (class in pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) TestRealFactorOnlyH2 (class in pytc.test.test_xtc_tucker_x) TestShermanMorrison (class in pytc.vmc.test.test_enhancement) TestShouldForceHostAccumulators (class in pytc.solver.test.test_jax_xtc_ccsd) TestSimpleJastrowJAX (class in pytc.jastrow.test.test_poly) TestSlaterDet (class in pytc.ansatz.test.test_det) TestSM (class in pytc.legacy.jastrow.test.test_sm) TestSM7 (class in pytc.legacy.jastrow.test.test_jastrow) TestSM7Specific (class in pytc.legacy.jastrow.test.test_jastrow) TestSmallOccBlockFormulas (class in pytc.test.test_vvvv_paneling) TestSolverRoundRobin (class in pytc.test.test_vvvv_paneling) TestStreamedTuckerBuild (class in pytc.test.test_xtc_tucker_x) TestStreamedXParity (class in pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) TestStreamingContractionParity (class in pytc.test.test_kmat) TestSyncRejectsWrongBasis (class in pytc.test.test_cache_state) TestTC (class in pytc.legacy.test.test_tc) (class in pytc.test.test_tc) TestTCBlock (class in pytc.test.test_tc_block) TestTCSCF (class in pytc.test.test_scf) TestTieredXAuto (class in pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) TestTileMemory (class in pytc.test.test_vvvv_paneling) TestTrimPanel (class in pytc.test.test_vvvv_paneling) TestTuckerXAlgebra (class in pytc.test.test_xtc_tucker_x) TestTuckerXFactorDirect (class in pytc.solver.test.test_isdf_xtc_ccsd_factor_direct) TestTuckerXSolverViews (class in pytc.test.test_xtc_tucker_x) TestV3OPanelSizing (class in pytc.test.test_vvvv_paneling) TestVVVVPaneling (class in pytc.test.test_vvvv_paneling) TestVVVVPanelSizing (class in pytc.test.test_vvvv_paneling) TestWalkerDataclass (class in pytc.vmc.test.test_vmc) TestXlaCompilationCache (class in pytc.test.test_xla_compilation_cache) TestXTC (class in pytc.legacy.test.test_xtc) (class in pytc.test.test_xtc) TestXTCBlock (class in pytc.test.test_xtc_block) TestXTCCCSD (class in pytc.solver.test.test_jax_xtc_ccsd) (class in pytc.solver.test.test_xtc_ccsd) TestXTCCCSD_DF (class in pytc.solver.test.test_df_xtc_ccsd) TestXTCCCSDLargeBlocks (class in pytc.solver.test.test_xtc_ccsd_large_blocks) total_bytes (pytc.solver.isdf_xtc_ccsd.CompiledXLAMemory property) TrainableJastrow (class in pytc.vmc.test.test_optimizer_mask) trim_fn (pytc.solver.xtc_ccsd._TiledBlockSpec attribute) trim_panel() (in module pytc.tc)

U

u (pytc.solver.isdf_xtc_ccsd._TuckerXFactors attribute) update_amps() (pytc.solver.jax_xtc_ccsd.RCCSD method) (pytc.solver.xtc_ccsd.RCCSD method)

update_inverse_sherman_morrison() (in module pytc.ansatz.det) update_jastrow_one_electron() (in module pytc.ansatz.sj) use_bias (pytc.jastrow.nn.JastrowDense attribute)

V

validate_pivot_controls() (in module pytc.df.pivots)

value() (in module pytc.ansatz.det) value_and_grad() (in module pytc.ansatz.det)

W

wall_seconds (pytc.solver.isdf_xtc_ccsd.FactorDirectProfile attribute)

write_fn (pytc.solver.xtc_ccsd._TiledBlockSpec attribute)

X

XTC (class in pytc.legacy.xtc)

Z

z (pytc.solver.isdf_xtc_ccsd._TuckerXFactors attribute)