Index

_

_accum_issue_stage() (in module pytc.xtc) _all_electron_move() (in module pytc.vmc.moves) _array_nbytes() (in module pytc.tc) _assemble_sharded_from_local_pytrees() (in module pytc.vmc.sharding) _build_slater_and_inv() (in module pytc.ansatz.det) _cache_d_on_device() (in module pytc.tc) _cache_tc_kernels_on_device() (in module pytc.tc) _cartesian_gto() (in module pytc.ansatz.gto) _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) _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_vvvv_t2() (in module pytc.solver.jax_xtc_ccsd) (in module pytc.solver.xtc_ccsd) _distribute_electrons_by_pairing() (in module pytc.vmc.mcmc_utils) _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) _FakeISDF (class in pytc.test.test_xtc_delta_u_chunking) _FakeXTC (class in pytc.test.test_vvvv_paneling) _get_device_free_bytes() (in module pytc.xtc) _get_local_device_free_bytes() (in module pytc.tc) _get_safe_batch_size() (in module pytc.legacy.kmat) _get_slice() (in module pytc.solver.xtc_ccsd)

_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) _make_arrays() (in module pytc.test.test_fixed_pivots) _make_xtc_eris() (in module pytc.solver.xtc_ccsd) _MockSJ (class in pytc.vmc.test.test_jastrow_terms_finite_diff) _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) _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) _read_X_slice() (in module pytc.xtc) _reference_kernel_process_ovvv_block() (in module pytc.test.test_kernel_process_ovvv_block) _run_tiled_block_pipeline() (in module pytc.solver.xtc_ccsd) _safe_norm_np() (in module pytc.jastrow.rexp) _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) _TiledBlockSpec (class in pytc.solver.xtc_ccsd) _tiny_mf() (in module pytc.test.test_cache_state) _transpose_panel_layout() (in module pytc.tc) _update_amps() (in module pytc.solver.jax_xtc_ccsd) (in module pytc.solver.xtc_ccsd)

A

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) assert_gradient_symmetry() (pytc.jastrow.test.test_nn.TestNeuralBase method)

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_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) 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_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_streaming() (in module pytc.kmat) create_gradient_mask() (in module pytc.vmc.optimizer) create_mesh() (in module pytc.vmc.sharding) create_optimizer() (in module pytc.vmc.optimizer) create_test_system() (in module pytc.optimize) 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)

do_ccsd() (in module pytc.optimize) 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) 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) extras (pytc.fno.FNOResult attribute)

F

features (pytc.jastrow.nn.EENMLP attribute) (pytc.jastrow.nn.JastrowDense attribute) (pytc.jastrow.nn.MLP attribute)

FNOResult (class in pytc.fno) format() (pytc.LevelIndentFormatter method)

G

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_peak_memory_mb() (in module pytc.optimize) 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)

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_isdf_device_cache() (in module pytc.tc) 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_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]

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) log_startup_info() (in module pytc.log)

M

m (pytc.jastrow.bh.BHTerm attribute) (pytc.jastrow.dtn.DTNTermEEN attribute) main() (in module pytc.optimize) 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) 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.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.optimize pytc.scf pytc.solver pytc.solver.jax_xtc_ccsd pytc.solver.test pytc.solver.test.test_df_xtc_ccsd pytc.solver.test.test_jax_xtc_ccsd 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_xtc pytc.test.test_xtc_block pytc.test.test_xtc_delta_u_chunking pytc.test.test_xtc_isdf pytc.test.test_xtc_isdf_panel 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_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_vmc pytc.vmc.walker pytc.xtc

N

n (pytc.jastrow.bh.BHTerm attribute) (pytc.jastrow.dtn.DTNTermEEN attribute) n_devices() (in module pytc.vmc.sharding) n_keep (pytc.fno.FNOResult attribute), [1] name (pytc.solver.xtc_ccsd._TiledBlockSpec 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)

optimize() (in module pytc.vmc.optimization) optimize_jastrow() (in module pytc.optimize) optimize_ref_var() (in module pytc.vmc.optimization)

P

pad_n_walkers() (in module pytc.vmc.sharding) pad_walker() (in module pytc.vmc.sharding) panel_layout (pytc.solver.xtc_ccsd._TiledBlockSpec attribute) pivoted_cholesky() (in module pytc.legacy.df) prepare_normal_equations_solver() (in module pytc.df) prepare_sampling_results() (in module pytc.vmc.mcmc_utils) 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.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.optimize module pytc.scf module pytc.solver module pytc.solver.jax_xtc_ccsd module pytc.solver.test module pytc.solver.test.test_df_xtc_ccsd module pytc.solver.test.test_jax_xtc_ccsd 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_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_isdf_panel 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_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_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) RCCSD (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) REXP (class in pytc.legacy.jastrow.rexp) (class in pytc.legacy.test.test_tc) 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) 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_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_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_xtc_isdf.TestISDF 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_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks class method) (pytc.test.test_xtc.TestXTC class method) (pytc.test.test_xtc_block.TestXTCBlock class method) (pytc.test.test_xtc_isdf_panel.TestAssembleTileShortcutAsymmetricPadding class method) (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization 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_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_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks class method) test_2b_tile_assembly_matches_public_api() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization 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_assemble_2b_tile_ovov_single_tile_all_layouts() (pytc.test.test_xtc_isdf_panel.TestAssembleTileShortcutAsymmetricPadding method) test_assemble_delta_u_tile_ovov_single_tile_all_layouts() (pytc.test.test_xtc_isdf_panel.TestAssembleTileShortcutAsymmetricPadding method) test_assemble_delta_u_tile_vovo_single_tile_all_layouts() (pytc.test.test_xtc_isdf_panel.TestAssembleTileShortcutAsymmetricPadding method) test_assemble_tc_tile_ovov_single_tile_all_layouts() (pytc.test.test_xtc_isdf_panel.TestAssembleTileShortcutAsymmetricPadding method) test_assemble_tc_tile_vovo_single_tile_all_layouts() (pytc.test.test_xtc_isdf_panel.TestAssembleTileShortcutAsymmetricPadding method) test_auto_defaults_to_estimated_square_tiles() (pytc.test.test_vvvv_paneling.TestVVVVPanelSizing 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_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_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_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_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_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_direct_tile_is_not_chunk_wrapper_for_fitting_tile() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization method) test_delta_u_direct_tile_padding_trims_back_to_reference() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization method) test_delta_u_direct_tile_raises_cleanly_when_tile_is_too_large() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization method) test_delta_U_isdf_convergence() (pytc.legacy.test.test_xtc.TestXTC method) test_delta_u_tile_assembly_matches_public_api() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization 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_df_rccsd_energy() (pytc.solver.test.test_df_xtc_ccsd.TestXTCCCSD_DF 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_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_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_excitation_det_value() (pytc.ansatz.test.test_det.TestSlaterDet 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_falls_back_to_kernel_on_basis_mismatch() (pytc.test.test_cache_state.TestPrepareMfFallsBackOnRejectedSync method) test_fd_grad_and_lap_r1_multi_type() (pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiType 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_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_two_local_devices_drive_jax_vvvv_scheduler() (pytc.test.test_vvvv_paneling.TestSolverRoundRobin 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_gauss_newton_exact_gradient_matches_original() (pytc.vmc.test.test_enhancement.TestNewtonMergedGradient 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_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_h2_sto3g() (pytc.ansatz.test.test_gto.TestGTO method) (pytc.vmc.test.test_enhancement.TestOptimizeRefVar 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_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_device_cache_reuses_phi_grad_and_d() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization method) test_isdf_device_cache_reuses_tc_kernels() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization method) test_isdf_kmat_accuracy() (pytc.test.test_xtc_isdf.TestISDF 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_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_legacy_kernels_block_auto_save() (pytc.test.test_cache_state.TestLegacyCacheNotOverwritten method) test_lih() (pytc.vmc.test.test_vmc.TestHartreeFockEnergy method) test_lih_sto3g() (pytc.vmc.test.test_enhancement.TestOptimizeRefVar 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_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_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_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_defaults_to_bh() (pytc.jastrow.test.test_bha.TestBoysHandyRoutingGuard method) test_multi_type_explicit_bha_still_works() (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_nhccsd() (pytc.legacy.test.test_xtc.TestXTC method) (pytc.test.test_xtc.TestXTC 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_nonzero_inside_cutoff() (pytc.jastrow.test.test_dtn.TestDTN 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_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_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_panel_blk_set() (pytc.test.test_panel_blk_override.TestPanelBlkOverrides 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_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_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_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_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_ps_trims_axes_0_and_3() (pytc.test.test_vvvv_paneling.TestTrimPanel 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_repeated_same_env_calls_hit_cache() (pytc.test.test_panel_blk_override.TestFixedRbsCacheKey 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_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_defaults_to_bha() (pytc.jastrow.test.test_bha.TestBoysHandyRoutingGuard method) test_single_type_forced_bh() (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_square_block() (pytc.test.test_kernel_process_ovvv_block.TestKernelProcessOvvvBlock 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_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_tc_direct_tile_panel_padding_slice_p_eq_slice_q() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization method) test_tensor_decomposition() (pytc.legacy.test.test_df.TestDF 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_update_mechanism() (pytc.ansatz.test.test_det.TestSlaterDet method) test_v_vector_shape() (pytc.legacy.test.test_lmat.TestLmat method) test_value_sign_change() (pytc.ansatz.test.test_det.TestSlaterDet 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_wavefunction_evaluation() (pytc.ansatz.test.test_sj.TestAnsatzH2 method) test_x_s_panel_blocks_matches_baseline() (pytc.test.test_xtc_isdf_panel.TestISDFXTCPanelization 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) TestAnsatzH2 (class in pytc.ansatz.test.test_sj) TestAssembleTileShortcutAsymmetricPadding (class in pytc.test.test_xtc_isdf_panel) 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) 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) 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) 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) 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) TestISDFXTCPanelization (class in pytc.test.test_xtc_isdf_panel) 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) TestKernelProcessOvvvBlock (class in pytc.test.test_kernel_process_ovvv_block) TestKmat (class in pytc.legacy.test.test_kmat) (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) 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) 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) 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) TestTileMemory (class in pytc.test.test_vvvv_paneling) TestTrimPanel (class in pytc.test.test_vvvv_paneling) 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) 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) trim_fn (pytc.solver.xtc_ccsd._TiledBlockSpec attribute) trim_panel() (in module pytc.tc)

U

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

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

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

W

write_fn (pytc.solver.xtc_ccsd._TiledBlockSpec attribute)

X

XTC (class in pytc.legacy.xtc)