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PyTC
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PyTC

User Guide

  • Installation
  • Quick Start
  • Examples
  • ISDF Efficiency Paths
  • GPU Memory Management
  • Release 0.2.1
  • Release 0.2.0

API Reference

  • API Reference
    • pytc
      • pytc.ansatz
        • pytc.ansatz.det
          • pytc.ansatz.det._build_slater_and_inv
          • pytc.ansatz.det._einsum_strings
          • pytc.ansatz.det._split_spin
          • pytc.ansatz.det.compute_det_ratio_from_row
          • pytc.ansatz.det.compute_new_row
          • pytc.ansatz.det.eval_det_grad
          • pytc.ansatz.det.eval_det_laplacian
          • pytc.ansatz.det.eval_det_matrix
          • pytc.ansatz.det.eval_det_value
          • pytc.ansatz.det.eval_det_value_and_grad
          • pytc.ansatz.det.eval_single_electron_ao
          • pytc.ansatz.det.grad
          • pytc.ansatz.det.laplacian
          • pytc.ansatz.det.matrix
          • pytc.ansatz.det.rank1_update_one_electron
          • pytc.ansatz.det.update_inverse_sherman_morrison
          • pytc.ansatz.det.value
          • pytc.ansatz.det.value_and_grad
        • pytc.ansatz.gto
          • pytc.ansatz.gto._cartesian_gto
          • pytc.ansatz.gto.angular_momentum_xyz
          • pytc.ansatz.gto.eval_ao
          • pytc.ansatz.gto.eval_gto
          • pytc.ansatz.gto.eval_gto_all
          • pytc.ansatz.gto.eval_gto_grad
          • pytc.ansatz.gto.eval_gto_lap
          • pytc.ansatz.gto.eval_gto_value_and_grad
        • pytc.ansatz.gto_spherical
          • pytc.ansatz.gto_spherical._eval_shell_group
          • pytc.ansatz.gto_spherical.eval_ao_spherical
          • pytc.ansatz.gto_spherical.eval_gto_spherical
          • pytc.ansatz.gto_spherical.real_spherical_harmonics_all
        • pytc.ansatz.sj
          • pytc.ansatz.sj._combine_multi_dets
          • pytc.ansatz.sj.compute_jastrow_log_value
          • pytc.ansatz.sj.compute_quantum_force
          • pytc.ansatz.sj.eval_sj
          • pytc.ansatz.sj.eval_sj_quantum_force
          • pytc.ansatz.sj.update_jastrow_one_electron
        • pytc.ansatz.test
          • pytc.ansatz.test.test_det
            • pytc.ansatz.test.test_det.TestSlaterDet
          • pytc.ansatz.test.test_gto
            • pytc.ansatz.test.test_gto.TestGTO
          • pytc.ansatz.test.test_sj
            • pytc.ansatz.test.test_sj.TestAnsatzH2
            • pytc.ansatz.test.test_sj.TestLocalEnergyWithWalker
            • pytc.ansatz.test.test_sj.TestMultiDetEvaluation
            • pytc.ansatz.test.test_sj.create_test_walker
      • pytc.df
        • pytc.df.isdf
          • pytc.df.isdf._pivoted_cholesky_grad
          • pytc.df.isdf._pivoted_cholesky_phi
          • pytc.df.isdf.isdf_decompose
          • pytc.df.isdf.prepare_normal_equations_solver
        • pytc.df.pivots
          • pytc.df.pivots._blocked_round
          • pytc.df.pivots._diverse_local_pivots
          • pytc.df.pivots._sequential_round
          • pytc.df.pivots.grad_columns
          • pytc.df.pivots.grad_diagonal
          • pytc.df.pivots.phi_columns
          • pytc.df.pivots.phi_diagonal
          • pytc.df.pivots.pivoted_cholesky_streaming
          • pytc.df.pivots.validate_pivot_controls
        • pytc.df.thc
          • pytc.df.thc.ScalableDirectSandwichesJax
          • pytc.df.thc._as_fp64_host
          • pytc.df.thc._as_fp64_jax
          • pytc.df.thc._convert_x_dataset
          • pytc.df.thc._x_source_stamp
          • pytc.df.thc.add_rank_major
          • pytc.df.thc.convert_store_to_rank_major
          • pytc.df.thc.convert_x_to_rank_major
          • pytc.df.thc.df_sandwiches_jax
          • pytc.df.thc.exact_df_panelled
          • pytc.df.thc.extract_vv_df_factor
          • pytc.df.thc.fit_lsthc_jax
          • pytc.df.thc.full_thc_panelled
          • pytc.df.thc.partial_thc_crosses_panelled
          • pytc.df.thc.require_float64
      • pytc.fno
        • pytc.fno.FNOResult
        • pytc.fno.make_fno_mo_coeff
      • pytc.jastrow
        • pytc.jastrow.bh
          • pytc.jastrow.bh.BHTerm
        • pytc.jastrow.bha
        • pytc.jastrow.composite
        • pytc.jastrow.dtn
          • pytc.jastrow.dtn.DTNTermEE
          • pytc.jastrow.dtn.DTNTermEEN
          • pytc.jastrow.dtn.DTNTermEN
          • pytc.jastrow.dtn.gen_ee_terms
          • pytc.jastrow.dtn.gen_een_terms
          • pytc.jastrow.dtn.gen_en_terms
        • pytc.jastrow.jastrow
        • pytc.jastrow.ncusp
        • pytc.jastrow.nn
          • pytc.jastrow.nn.EENMLP
          • pytc.jastrow.nn.JastrowDense
          • pytc.jastrow.nn.MLP
        • pytc.jastrow.poly
        • pytc.jastrow.rexp
          • pytc.jastrow.rexp._safe_norm_np
        • pytc.jastrow.test
          • pytc.jastrow.test.test_bh
            • pytc.jastrow.test.test_bh.TestBoysHandy
            • pytc.jastrow.test.test_bh.TestBoysHandyVsSM7
            • pytc.jastrow.test.test_bh.get_atom_molecule
            • pytc.jastrow.test.test_bh.get_h2_molecule
            • pytc.jastrow.test.test_bh.sm7_coeffs_to_bh_terms
          • pytc.jastrow.test.test_bha
            • pytc.jastrow.test.test_bha.TestBoysHandyAnalytical
            • pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiType
            • pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalMultiTypeLiH
            • pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalNearCoalescence
            • pytc.jastrow.test.test_bha.TestBoysHandyAnalyticalPairGrid
            • pytc.jastrow.test.test_bha.TestBoysHandyRoutingGuard
            • pytc.jastrow.test.test_bha.get_h2_molecule
            • pytc.jastrow.test.test_bha.get_h2o_molecule
            • pytc.jastrow.test.test_bha.get_lih_molecule
          • pytc.jastrow.test.test_bha_benchmark
            • pytc.jastrow.test.test_bha_benchmark.TestBoysHandyBenchmark
            • pytc.jastrow.test.test_bha_benchmark.build_chain_system
            • pytc.jastrow.test.test_bha_benchmark.make_bh_ansatz
            • pytc.jastrow.test.test_bha_benchmark.make_h_chain
          • pytc.jastrow.test.test_composite
            • pytc.jastrow.test.test_composite.TestCompositeJastrow
          • pytc.jastrow.test.test_dtn
            • pytc.jastrow.test.test_dtn.TestDTN
            • pytc.jastrow.test.test_dtn.TestDTNCuspPreservation
            • pytc.jastrow.test.test_dtn.get_atom_molecule
            • pytc.jastrow.test.test_dtn.get_h2_molecule
          • pytc.jastrow.test.test_ncusp
            • pytc.jastrow.test.test_ncusp.TestNuclearCuspFiniteDiff
            • pytc.jastrow.test.test_ncusp.TestNuclearCuspJastrow
            • pytc.jastrow.test.test_ncusp.create_test_walker
          • pytc.jastrow.test.test_nn
            • pytc.jastrow.test.test_nn.TestCompositeNeural
            • pytc.jastrow.test.test_nn.TestNeuralBase
            • pytc.jastrow.test.test_nn.TestNeuralEE
            • pytc.jastrow.test.test_nn.TestNeuralEEN
            • pytc.jastrow.test.test_nn.TestNeuralEN
            • pytc.jastrow.test.test_nn.get_h2_molecule
            • pytc.jastrow.test.test_nn.get_h2o_molecule
          • pytc.jastrow.test.test_poly
            • pytc.jastrow.test.test_poly.TestSimpleJastrowJAX
            • pytc.jastrow.test.test_poly.numerical_gradient_params
            • pytc.jastrow.test.test_poly.numerical_gradient_r1
      • pytc.kmat
        • pytc.kmat._pad_axis
        • pytc.kmat._stream_l_panels
        • pytc.kmat.calc_K1
        • pytc.kmat.calc_K1_kernel
        • pytc.kmat.calc_K3
        • pytc.kmat.calc_K3_kernel
        • pytc.kmat.calc_kmat_kernels_from_aux
        • pytc.kmat.calc_kmat_kernels_from_aux_streamed
        • pytc.kmat.contract_K1_antisym_pq_isdf_streaming
        • pytc.kmat.contract_K1_isdf
        • pytc.kmat.contract_K1_isdf_streaming
        • pytc.kmat.contract_K1_minus_K2_isdf
        • pytc.kmat.contract_K1_minus_K2_isdf_streaming
        • pytc.kmat.contract_K3_isdf
        • pytc.kmat.contract_K3_isdf_jit
        • pytc.kmat.contract_K3_isdf_streaming
      • pytc.legacy
        • pytc.legacy.df
          • pytc.legacy.df.calculate_norm
          • pytc.legacy.df.isdf_decompose_cholesky
          • pytc.legacy.df.isdf_decompose_multi
          • pytc.legacy.df.pivoted_cholesky
          • pytc.legacy.df.reconstruct_rho
          • pytc.legacy.df.solve_least_squares
          • pytc.legacy.df.test_accuracy
          • pytc.legacy.df.test_multi_accuracy
        • pytc.legacy.jastrow
          • pytc.legacy.jastrow.rexp
            • pytc.legacy.jastrow.rexp.REXP
          • pytc.legacy.jastrow.sm17
            • pytc.legacy.jastrow.sm17.SM17
          • pytc.legacy.jastrow.sm7
            • pytc.legacy.jastrow.sm7.SM7
          • pytc.legacy.jastrow.test
            • pytc.legacy.jastrow.test.test_jastrow
              • pytc.legacy.jastrow.test.test_jastrow.SimpleTestJastrow
              • pytc.legacy.jastrow.test.test_jastrow.TestJastrow
              • pytc.legacy.jastrow.test.test_jastrow.TestSM7
              • pytc.legacy.jastrow.test.test_jastrow.TestSM7Specific
            • pytc.legacy.jastrow.test.test_sm
              • pytc.legacy.jastrow.test.test_sm.TestSM
              • pytc.legacy.jastrow.test.test_sm.get_be_ccpvtz
          • pytc.legacy.jastrow.Jastrow
        • pytc.legacy.kmat
          • pytc.legacy.kmat._get_safe_batch_size
          • pytc.legacy.kmat.calc_K1
          • pytc.legacy.kmat.calc_K1_isdf
          • pytc.legacy.kmat.calc_K2
          • pytc.legacy.kmat.calc_K2_isdf
          • pytc.legacy.kmat.calc_K3
          • pytc.legacy.kmat.calc_K3_isdf
        • pytc.legacy.lmat
          • pytc.legacy.lmat.calc_L
          • pytc.legacy.lmat.calc_L_symmetric
          • pytc.legacy.lmat.calc_v_vector
        • pytc.legacy.tc
          • pytc.legacy.tc.TC
        • pytc.legacy.test
          • pytc.legacy.test.test_df
            • pytc.legacy.test.test_df.TestDF
            • pytc.legacy.test.test_df.get_be_ccpvdz
          • pytc.legacy.test.test_kmat
            • pytc.legacy.test.test_kmat.TestISDF
            • pytc.legacy.test.test_kmat.TestKmat
            • pytc.legacy.test.test_kmat.get_be_ccpvdz
          • pytc.legacy.test.test_lmat
            • pytc.legacy.test.test_lmat.SimpleJastrow
            • pytc.legacy.test.test_lmat.TestLmat
            • pytc.legacy.test.test_lmat.get_h2_sto3g
          • pytc.legacy.test.test_tc
            • pytc.legacy.test.test_tc.REXP
            • pytc.legacy.test.test_tc.TestTC
            • pytc.legacy.test.test_tc.get_h2_sto3g
          • pytc.legacy.test.test_xtc
            • pytc.legacy.test.test_xtc.TestXTC
            • pytc.legacy.test.test_xtc.get_be_ccpvdz
        • pytc.legacy.xtc
          • pytc.legacy.xtc.XTC
          • pytc.legacy.xtc._parallel_over_i
          • pytc.legacy.xtc._process_G_i
          • pytc.legacy.xtc._process_Zbar_i
      • pytc.lmat
        • pytc.lmat.calc_L
        • pytc.lmat.calc_L_symmetric
      • pytc.log
        • pytc.log.get_dependency_versions
        • pytc.log.get_device_info
        • pytc.log.get_git_commit
        • pytc.log.get_pytc_version
        • pytc.log.log_startup_info
      • pytc.scf
        • pytc.scf.TCSCF
      • pytc.solver
        • pytc.solver.isdf_xtc_ccsd
          • pytc.solver.isdf_xtc_ccsd.CompiledXLAMemory
          • pytc.solver.isdf_xtc_ccsd.FactorDirectProfile
          • pytc.solver.isdf_xtc_ccsd.RCCSD
          • pytc.solver.isdf_xtc_ccsd._TuckerXFactors
          • pytc.solver.isdf_xtc_ccsd._assemble_terms
          • pytc.solver.isdf_xtc_ccsd._cgroup_memory_available_bytes
          • pytc.solver.isdf_xtc_ccsd._compiled_k12_memory
          • pytc.solver.isdf_xtc_ccsd._compiled_memory_from_executable
          • pytc.solver.isdf_xtc_ccsd._compiled_partial_x_memory
          • pytc.solver.isdf_xtc_ccsd._contract_full_thc_t2_impl
          • pytc.solver.isdf_xtc_ccsd._contract_partial_x
          • pytc.solver.isdf_xtc_ccsd._contract_tucker_x
          • pytc.solver.isdf_xtc_ccsd._contract_x_t2_pipelined
          • pytc.solver.isdf_xtc_ccsd._dtype_itemsize
          • pytc.solver.isdf_xtc_ccsd._measure_free_device_bytes
          • pytc.solver.isdf_xtc_ccsd._measure_free_host_bytes
          • pytc.solver.isdf_xtc_ccsd._pipelined_x_panel_size
          • pytc.solver.isdf_xtc_ccsd._profile_call
          • pytc.solver.isdf_xtc_ccsd._read_x_rank_panel
          • pytc.solver.isdf_xtc_ccsd._read_x_rank_panel_major
          • pytc.solver.isdf_xtc_ccsd._stream_partial_x
          • pytc.solver.isdf_xtc_ccsd._stream_partial_x_pipelined
          • pytc.solver.isdf_xtc_ccsd._validate_full_thc
          • pytc.solver.isdf_xtc_ccsd._validate_t2
          • pytc.solver.isdf_xtc_ccsd._validate_term_factors
          • pytc.solver.isdf_xtc_ccsd._validate_tucker_x
          • pytc.solver.isdf_xtc_ccsd._validate_x
          • pytc.solver.isdf_xtc_ccsd._validate_x_factors
          • pytc.solver.isdf_xtc_ccsd._validate_x_stream
          • pytc.solver.isdf_xtc_ccsd._x_backing_layout
          • pytc.solver.isdf_xtc_ccsd._x_backing_panel_source
          • pytc.solver.isdf_xtc_ccsd._x_host_panel_source
          • pytc.solver.isdf_xtc_ccsd.compiled_full_thc_memory
          • pytc.solver.isdf_xtc_ccsd.compiled_partial_x_left_memory
          • pytc.solver.isdf_xtc_ccsd.compiled_partial_x_right_memory
          • pytc.solver.isdf_xtc_ccsd.contract_full_thc_pair_swapped_t2
          • pytc.solver.isdf_xtc_ccsd.contract_full_thc_t2
          • pytc.solver.isdf_xtc_ccsd.contract_terms_t2
          • pytc.solver.isdf_xtc_ccsd.contract_terms_t2_auto
          • pytc.solver.isdf_xtc_ccsd.contract_terms_t2_tucker
          • pytc.solver.isdf_xtc_ccsd.contract_terms_t2_xstream
          • pytc.solver.isdf_xtc_ccsd.contract_tucker_x_left_t2
          • pytc.solver.isdf_xtc_ccsd.contract_tucker_x_right_t2
          • pytc.solver.isdf_xtc_ccsd.contract_x_left_t2
          • pytc.solver.isdf_xtc_ccsd.contract_x_left_t2_pipelined
          • pytc.solver.isdf_xtc_ccsd.contract_x_left_t2_streamed
          • pytc.solver.isdf_xtc_ccsd.contract_x_right_t2
          • pytc.solver.isdf_xtc_ccsd.contract_x_right_t2_pipelined
          • pytc.solver.isdf_xtc_ccsd.contract_x_right_t2_streamed
          • pytc.solver.isdf_xtc_ccsd.full_thc_schedule_intermediate_estimate_bytes
          • pytc.solver.isdf_xtc_ccsd.partial_x_schedule_intermediate_estimate_bytes
          • pytc.solver.isdf_xtc_ccsd.profile_isdf_factor_direct_terms_t2
        • pytc.solver.jax_xtc_ccsd
          • pytc.solver.jax_xtc_ccsd.RCCSD
          • pytc.solver.jax_xtc_ccsd._contract_vvvv_t2
          • pytc.solver.jax_xtc_ccsd._should_force_host_accumulators
          • pytc.solver.jax_xtc_ccsd._update_amps
        • pytc.solver.test
          • pytc.solver.test.test_df_xtc_ccsd
            • pytc.solver.test.test_df_xtc_ccsd.TestXTCCCSD_DF
          • pytc.solver.test.test_isdf_gauge_reuse
            • pytc.solver.test.test_isdf_gauge_reuse.GaugeReuseTest
          • pytc.solver.test.test_isdf_xtc_ccsd
            • pytc.solver.test.test_isdf_xtc_ccsd.FactorizedDispatchSurfaceTest
            • pytc.solver.test.test_isdf_xtc_ccsd.FactorizedStateExecutionTest
            • pytc.solver.test.test_isdf_xtc_ccsd.PreloadSuppressionTest
            • pytc.solver.test.test_isdf_xtc_ccsd._fake_xtc_obj
          • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectPhysicalH10
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestFactorDirectRandomFP64
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestMemoryMeasurement
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestRankMajorXLayout
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestStreamedXParity
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTieredXAuto
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct.TestTuckerXFactorDirect
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._dense_full
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._dense_reference_terms
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._dense_x
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._jaxpr_output_shapes
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._nested_jaxprs
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._random_inputs
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._relative_l2
            • pytc.solver.test.test_isdf_xtc_ccsd_factor_direct._tile_t2
          • pytc.solver.test.test_jax_xtc_ccsd
            • pytc.solver.test.test_jax_xtc_ccsd.TestShouldForceHostAccumulators
            • pytc.solver.test.test_jax_xtc_ccsd.TestXTCCCSD
            • pytc.solver.test.test_jax_xtc_ccsd.load_eris_from_h5
            • pytc.solver.test.test_jax_xtc_ccsd.save_eris_to_h5
          • pytc.solver.test.test_kmat_tile_parity
            • pytc.solver.test.test_kmat_tile_parity.KmatTileParityTest
            • pytc.solver.test.test_kmat_tile_parity._relative_l2
          • pytc.solver.test.test_xtc_ccsd
            • pytc.solver.test.test_xtc_ccsd.TestXTCCCSD
          • pytc.solver.test.test_xtc_ccsd_large_blocks
            • pytc.solver.test.test_xtc_ccsd_large_blocks.TestXTCCCSDLargeBlocks
        • pytc.solver.xtc_ccsd
          • pytc.solver.xtc_ccsd.RCCSD
          • pytc.solver.xtc_ccsd._ChemistsERIs
          • pytc.solver.xtc_ccsd._TiledBlockSpec
          • pytc.solver.xtc_ccsd._compute_large_blocks
          • pytc.solver.xtc_ccsd._compute_medium_blocks_tiled
          • pytc.solver.xtc_ccsd._compute_vvvv_block_ao2mo
          • pytc.solver.xtc_ccsd._compute_vvvv_block_df
          • pytc.solver.xtc_ccsd._contract_vvvv_t2
          • pytc.solver.xtc_ccsd._energy
          • pytc.solver.xtc_ccsd._get_slice
          • pytc.solver.xtc_ccsd._init_df_eris
          • pytc.solver.xtc_ccsd._make_xtc_eris
          • pytc.solver.xtc_ccsd._process_ovvv_block
          • pytc.solver.xtc_ccsd._process_ovvv_block_prefetched
          • pytc.solver.xtc_ccsd._process_vovv_block
          • pytc.solver.xtc_ccsd._process_vovv_block_prefetched
          • pytc.solver.xtc_ccsd._record_vvvv_write_receipt
          • pytc.solver.xtc_ccsd._run_tiled_block_pipeline
          • pytc.solver.xtc_ccsd._update_amps
          • pytc.solver.xtc_ccsd.eris_reference_energy
          • pytc.solver.xtc_ccsd.resolve_vvvv_disk_block_size
      • pytc.tc
        • pytc.tc._cache_d_on_device
        • pytc.tc._choose_tc_kernel_strategy
        • pytc.tc._compute_2b_shard
        • pytc.tc._evict_isdf_device_cache_for_id
        • pytc.tc._normalize_panel_layout
        • pytc.tc._pad_axis
        • pytc.tc._panel_blk_overrides
        • pytc.tc._transpose_panel_layout
        • pytc.tc.trim_panel
      • pytc.tc_helper
        • pytc.tc_helper.get_eri
        • pytc.tc_helper.get_hcore
      • pytc.test
        • pytc.test.test_async_hdf5_writer
          • pytc.test.test_async_hdf5_writer.TestAsyncHDF5Writer
        • pytc.test.test_cache_state
          • pytc.test.test_cache_state.TestCacheHasMfStateRequiresMoOcc
          • pytc.test.test_cache_state.TestCacheStateRoundTrip
          • pytc.test.test_cache_state.TestCheckMoCoeffAtolTightens
          • pytc.test.test_cache_state.TestCheckMoCoeffMatches
          • pytc.test.test_cache_state.TestFingerprint
          • pytc.test.test_cache_state.TestFromXtcFailsOnMismatchedMoCoeff
          • pytc.test.test_cache_state.TestISDFXTCAutoSavesMoCoeff
          • pytc.test.test_cache_state.TestLegacyCacheNotOverwritten
          • pytc.test.test_cache_state.TestPrepareMf
          • pytc.test.test_cache_state.TestPrepareMfFallsBackOnRejectedSync
          • pytc.test.test_cache_state.TestSyncRejectsWrongBasis
          • pytc.test.test_cache_state._tiny_mf
        • pytc.test.test_df
          • pytc.test.test_df.TestISDFMultiDeviceSharding
          • pytc.test.test_df.TestISDFReconstruction
        • pytc.test.test_fixed_pivots
          • pytc.test.test_fixed_pivots.TestFixedPivots
          • pytc.test.test_fixed_pivots._isdf
          • pytc.test.test_fixed_pivots._make_arrays
        • pytc.test.test_fno
          • pytc.test.test_fno.TestMakeFNOMoCoeff
          • pytc.test.test_fno._h_chain
        • pytc.test.test_fno_end_to_end
          • pytc.test.test_fno_end_to_end.TestFNOEndToEnd
        • pytc.test.test_isdf_ranges
          • pytc.test.test_isdf_ranges.TestISDFRanges
        • pytc.test.test_isdf_scf
          • pytc.test.test_isdf_scf.make_h_chain
          • pytc.test.test_isdf_scf.run_benchmark
        • pytc.test.test_kernel_process_ovvv_block
          • pytc.test.test_kernel_process_ovvv_block.TestKernelProcessOvvvBlock
          • pytc.test.test_kernel_process_ovvv_block._reference_kernel_process_ovvv_block
        • pytc.test.test_kmat
          • pytc.test.test_kmat.TestKmat
          • pytc.test.test_kmat.TestKmatFromAuxParity
          • pytc.test.test_kmat.TestStreamingContractionParity
        • pytc.test.test_panel_blk_override
          • pytc.test.test_panel_blk_override.TestDeviceMemoryBudget
          • pytc.test.test_panel_blk_override.TestFixedRbsCacheKey
          • pytc.test.test_panel_blk_override.TestPanelBlkOverrides
        • pytc.test.test_scf
          • pytc.test.test_scf.TestTCSCF
        • pytc.test.test_tc
          • pytc.test.test_tc.TestTC
        • pytc.test.test_tc_block
          • pytc.test.test_tc_block.TestTCBlock
        • pytc.test.test_vvvv_paneling
          • pytc.test.test_vvvv_paneling.TestBroadcastToDevices
          • pytc.test.test_vvvv_paneling.TestComputeMediumBlocksTiled
          • pytc.test.test_vvvv_paneling.TestSmallOccBlockFormulas
          • pytc.test.test_vvvv_paneling.TestSolverRoundRobin
          • pytc.test.test_vvvv_paneling.TestTileMemory
          • pytc.test.test_vvvv_paneling.TestTrimPanel
          • pytc.test.test_vvvv_paneling.TestV3OPanelSizing
          • pytc.test.test_vvvv_paneling.TestVVVVPanelSizing
          • pytc.test.test_vvvv_paneling.TestVVVVPaneling
          • pytc.test.test_vvvv_paneling._FakeXTC
          • pytc.test.test_vvvv_paneling._pack_vvL
        • pytc.test.test_xla_compilation_cache
          • pytc.test.test_xla_compilation_cache.TestXlaCompilationCache
          • pytc.test.test_xla_compilation_cache._FakeJax
        • pytc.test.test_xtc
          • pytc.test.test_xtc.TestXTC
          • pytc.test.test_xtc.get_be_ccpvdz
        • pytc.test.test_xtc_block
          • pytc.test.test_xtc_block.TestXTCBlock
          • pytc.test.test_xtc_block.get_h2o_sto6g
        • pytc.test.test_xtc_delta_u_chunking
          • pytc.test.test_xtc_delta_u_chunking.TestDeltaUAutoshrinkGuard
          • pytc.test.test_xtc_delta_u_chunking.TestDeltaUChunking
          • pytc.test.test_xtc_delta_u_chunking._FakeISDF
        • pytc.test.test_xtc_isdf
          • pytc.test.test_xtc_isdf.TestISDF
        • pytc.test.test_xtc_tucker_x
          • pytc.test.test_xtc_tucker_x.TestRealFactorOnlyH2
          • pytc.test.test_xtc_tucker_x.TestStreamedTuckerBuild
          • pytc.test.test_xtc_tucker_x.TestTuckerXAlgebra
          • pytc.test.test_xtc_tucker_x.TestTuckerXSolverViews
          • pytc.test.test_xtc_tucker_x._FakeTuckerBuild
          • pytc.test.test_xtc_tucker_x._FakeTuckerRuntime
      • pytc.vmc
        • pytc.vmc.blocking
          • pytc.vmc.blocking.analyze_optimization_history
          • pytc.vmc.blocking.block_analysis
          • pytc.vmc.blocking.detect_equilibration_cma
        • pytc.vmc.hamiltonian
          • pytc.vmc.hamiltonian.compute_jastrow_terms
          • pytc.vmc.hamiltonian.compute_potential_matrix
          • pytc.vmc.hamiltonian.compute_single_walker_energy
          • pytc.vmc.hamiltonian.eval_local_energy
        • pytc.vmc.loss
          • pytc.vmc.loss.make_energy_loss
          • pytc.vmc.loss.make_variance_loss
        • pytc.vmc.mcmc_utils
          • pytc.vmc.mcmc_utils._distribute_electrons_by_pairing
          • pytc.vmc.mcmc_utils._load_element
          • pytc.vmc.mcmc_utils._save_element
          • pytc.vmc.mcmc_utils.analyze_energies
          • pytc.vmc.mcmc_utils.init_electron_configs
          • pytc.vmc.mcmc_utils.load_optimization_history
          • pytc.vmc.mcmc_utils.load_walkers
          • pytc.vmc.mcmc_utils.prepare_sampling_results
          • pytc.vmc.mcmc_utils.report_progress
          • pytc.vmc.mcmc_utils.resample_walkers
          • pytc.vmc.mcmc_utils.save_optimization_history
          • pytc.vmc.mcmc_utils.save_walkers
        • pytc.vmc.metropolis
          • pytc.vmc.metropolis.make_mcmc_step
          • pytc.vmc.metropolis.make_mcmc_step_importance
          • pytc.vmc.metropolis.metropolis_hastings
          • pytc.vmc.metropolis.metropolis_hastings_importance_sampling
        • pytc.vmc.moves
          • pytc.vmc.moves._all_electron_move
          • pytc.vmc.moves._one_electron_move
        • pytc.vmc.optimization
          • pytc.vmc.optimization.evaluate_ref_var
          • pytc.vmc.optimization.make_opt_update_step
          • pytc.vmc.optimization.make_second_order_training_step
          • pytc.vmc.optimization.make_training_step
          • pytc.vmc.optimization.optimize
          • pytc.vmc.optimization.optimize_ref_var
        • pytc.vmc.optimizer
          • pytc.vmc.optimizer.NewtonOptimizer
          • pytc.vmc.optimizer.apply_gradient_mask
          • pytc.vmc.optimizer.create_gradient_mask
          • pytc.vmc.optimizer.create_optimizer
        • pytc.vmc.sampling
          • pytc.vmc.sampling.adaptive_burn_in
          • pytc.vmc.sampling.burn_in
          • pytc.vmc.sampling.burn_in_with_importance
          • pytc.vmc.sampling.sample
        • pytc.vmc.sharding
          • pytc.vmc.sharding._assemble_sharded_from_local_pytrees
          • pytc.vmc.sharding._slice_along_first_axis
          • pytc.vmc.sharding.create_mesh
          • pytc.vmc.sharding.get_replicated_sharding
          • pytc.vmc.sharding.get_vmap_fn
          • pytc.vmc.sharding.get_walker_sharding
          • pytc.vmc.sharding.initialize_walkers_sharded
          • pytc.vmc.sharding.is_multi_gpu
          • pytc.vmc.sharding.n_devices
          • pytc.vmc.sharding.pad_n_walkers
          • pytc.vmc.sharding.pad_walker
          • pytc.vmc.sharding.replicate
          • pytc.vmc.sharding.shard_map_wrap
          • pytc.vmc.sharding.shard_vmap
          • pytc.vmc.sharding.shard_walker
          • pytc.vmc.sharding.sharded_batched_vmap
        • pytc.vmc.test
          • pytc.vmc.test.test_adaptive_burn_in
            • pytc.vmc.test.test_adaptive_burn_in.TestAdaptiveBurnIn
          • pytc.vmc.test.test_enhancement
            • pytc.vmc.test.test_enhancement.TestBatchedNewtonIntegration
            • pytc.vmc.test.test_enhancement.TestJacobianSubsampling
            • pytc.vmc.test.test_enhancement.TestNewtonMergedGradient
            • pytc.vmc.test.test_enhancement.TestOptimizeRefVar
            • pytc.vmc.test.test_enhancement.TestPsiCaching
            • pytc.vmc.test.test_enhancement.TestShermanMorrison
            • pytc.vmc.test.test_enhancement.make_h_chain
            • pytc.vmc.test.test_enhancement.make_test_system
          • pytc.vmc.test.test_ham
            • pytc.vmc.test.test_ham.TestHamiltonian
            • pytc.vmc.test.test_ham.TestHamiltonianGrad
            • pytc.vmc.test.test_ham.TestJastrowTermsCompositeLengthMismatch
            • pytc.vmc.test.test_ham.TestJastrowTermsPolymorphicDispatch
            • pytc.vmc.test.test_ham.TestMemoryUsage
          • pytc.vmc.test.test_jastrow_terms_finite_diff
            • pytc.vmc.test.test_jastrow_terms_finite_diff.TestComputeJastrowTermsFiniteDiff
            • pytc.vmc.test.test_jastrow_terms_finite_diff._MockSJ
          • pytc.vmc.test.test_loss
            • pytc.vmc.test.test_loss.test_batched_energy_loss
            • pytc.vmc.test.test_loss.test_combined_loss
            • pytc.vmc.test.test_loss.test_energy_loss
            • pytc.vmc.test.test_loss.test_variance_loss
          • pytc.vmc.test.test_mcmc_utils
            • pytc.vmc.test.test_mcmc_utils.TestMCMCUtils
            • pytc.vmc.test.test_mcmc_utils._FakeDetAnsatz
          • pytc.vmc.test.test_optimizer_mask
            • pytc.vmc.test.test_optimizer_mask.FrozenJastrow
            • pytc.vmc.test.test_optimizer_mask.TestGradientMask
            • pytc.vmc.test.test_optimizer_mask.TestPublicOptimizeFrozenParams
            • pytc.vmc.test.test_optimizer_mask.TrainableJastrow
            • pytc.vmc.test.test_optimizer_mask._ansatz
            • pytc.vmc.test.test_optimizer_mask._params
          • pytc.vmc.test.test_vmc
            • pytc.vmc.test.test_vmc.TestElectronInitialization
            • pytc.vmc.test.test_vmc.TestHartreeFockEnergy
            • pytc.vmc.test.test_vmc.TestJastrowFunctions
            • pytc.vmc.test.test_vmc.TestJastrowOptimization
            • pytc.vmc.test.test_vmc.TestWalkerDataclass
        • pytc.vmc.walker
          • pytc.vmc.walker.initialize_walker_state
          • pytc.vmc.walker.initialize_walkers
      • pytc.xtc
        • pytc.xtc._accum_issue_stage
        • pytc.xtc._chunk_selector
        • pytc.xtc._contract_tucker_x_residual
        • pytc.xtc._estimate_delta_u_contraction_bytes
        • pytc.xtc._estimate_delta_u_direct_tile_bytes
        • pytc.xtc._get_tucker_x_factors
        • pytc.xtc._read_X_slice
        • pytc.xtc._slice_key
        • pytc.xtc._tucker_x_normal_order_intermediates
        • pytc.xtc.compute_2b_tile
        • pytc.xtc.invalidate_X_cache
        • pytc.xtc.issue_stage_stats_scope
      • pytc.LevelIndentFormatter
      • pytc.setup_logging

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pytc.solverΒΆ

Submodules

isdf_xtc_ccsd

Factorized ISDF xTC-CCSD: RCCSD dispatch + factor-direct VVVV--T2 kernels.

jax_xtc_ccsd

test

Tests for pytc.solver.

xtc_ccsd

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