Index _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W _ _dftd3_matrix_op() (in module nvalchemiops.torch.interactions.dispersion._dftd3) _dftd3_matrix_pbc_op() (in module nvalchemiops.torch.interactions.dispersion._dftd3) _dftd3_nl_impl() (in module nvalchemiops.jax.interactions.dispersion._dftd3) _dftd3_nm_impl() (in module nvalchemiops.jax.interactions.dispersion._dftd3) _dftd3_op() (in module nvalchemiops.torch.interactions.dispersion._dftd3) _dftd3_pbc_op() (in module nvalchemiops.torch.interactions.dispersion._dftd3) _fd3_finalise_op() (in module nvalchemiops.torch.interactions.dispersion._fourier_dftd3) _fd3_gather_op() (in module nvalchemiops.torch.interactions.dispersion._fourier_dftd3) _fd3_kspace_op() (in module nvalchemiops.torch.interactions.dispersion._fourier_dftd3) _fd3_prologue_op() (in module nvalchemiops.torch.interactions.dispersion._fourier_dftd3) _fd3_spread_op() (in module nvalchemiops.torch.interactions.dispersion._fourier_dftd3) A align_cell() (in module nvalchemiops.dynamics.utils.cell_filter) allocate_batch_cluster_tile_list() (in module nvalchemiops.jax.neighbors.batch_cluster_tile) (in module nvalchemiops.torch.neighbors.batch_cluster_tile) allocate_cell_list() (in module nvalchemiops.jax.neighbors.neighbor_utils) (in module nvalchemiops.torch.neighbors.neighbor_utils) allocate_cluster_tile_list() (in module nvalchemiops.torch.neighbors.cluster_tile) alpha (nvalchemiops.jax.interactions.electrostatics.EwaldParameters attribute) (nvalchemiops.jax.interactions.electrostatics.PMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.EwaldParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipoleEwaldParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipolePMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) (nvalchemiops.torch.interactions.electrostatics.PMEParameters attribute) alpha_hist (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState attribute) alpha_step (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState attribute) apply_strain_to_cell() (in module nvalchemiops.dynamics.utils.cell_utils) attach_for_backward() (in module nvalchemiops.torch.autograd) B batch_build_cell_list() (in module nvalchemiops.jax.neighbors.batch_cell_list) (in module nvalchemiops.neighbors.cell_list) (in module nvalchemiops.torch.neighbors.batch_cell_list) batch_build_cluster_tile_list() (in module nvalchemiops.jax.neighbors.batch_cluster_tile) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.batch_cluster_tile) batch_cell_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) batch_cell_list_needs_rebuild() (in module nvalchemiops.jax.neighbors.rebuild_detection) (in module nvalchemiops.torch.neighbors.rebuild_detection) batch_cluster_tile_neighbor_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) batch_coulomb_energy() (in module nvalchemiops.interactions.electrostatics) batch_coulomb_energy_forces() (in module nvalchemiops.interactions.electrostatics) batch_coulomb_energy_forces_matrix() (in module nvalchemiops.interactions.electrostatics) batch_coulomb_energy_matrix() (in module nvalchemiops.interactions.electrostatics) batch_ewald_real_space_energy() (in module nvalchemiops.interactions.electrostatics) batch_ewald_real_space_energy_forces() (in module nvalchemiops.interactions.electrostatics) batch_ewald_real_space_energy_forces_charge_grad() (in module nvalchemiops.interactions.electrostatics) batch_ewald_real_space_energy_forces_charge_grad_matrix() (in module nvalchemiops.interactions.electrostatics) batch_ewald_real_space_energy_forces_matrix() (in module nvalchemiops.interactions.electrostatics) batch_ewald_real_space_energy_matrix() (in module nvalchemiops.interactions.electrostatics) batch_ewald_reciprocal_space_compute_energy() (in module nvalchemiops.interactions.electrostatics) batch_ewald_reciprocal_space_energy_forces() (in module nvalchemiops.interactions.electrostatics) batch_ewald_reciprocal_space_energy_forces_charge_grad() (in module nvalchemiops.interactions.electrostatics) batch_ewald_reciprocal_space_fill_structure_factors() (in module nvalchemiops.interactions.electrostatics) batch_ewald_subtract_self_energy() (in module nvalchemiops.interactions.electrostatics) batch_idx_sorted (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) batch_naive_neighbor_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) batch_naive_neighbor_list_dual_cutoff() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) batch_naive_neighbor_matrix() (in module nvalchemiops.neighbors.naive) batch_naive_neighbor_matrix_dual_cutoff() (in module nvalchemiops.neighbors.naive) batch_naive_neighbor_matrix_pbc() (in module nvalchemiops.neighbors.naive) batch_naive_neighbor_matrix_pbc_dual_cutoff() (in module nvalchemiops.neighbors.naive) batch_neighbor_list_needs_rebuild() (in module nvalchemiops.jax.neighbors.rebuild_detection) (in module nvalchemiops.torch.neighbors.rebuild_detection) batch_pme_energy_corrections() (in module nvalchemiops.interactions.electrostatics) batch_pme_energy_corrections_with_charge_grad() (in module nvalchemiops.interactions.electrostatics) batch_pme_green_structure_factor() (in module nvalchemiops.interactions.electrostatics) batch_ptr_padded (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) batch_query_cell_list() (in module nvalchemiops.jax.neighbors.batch_cell_list) (in module nvalchemiops.neighbors.cell_list) (in module nvalchemiops.torch.neighbors.batch_cell_list) batch_query_cluster_tile() (in module nvalchemiops.jax.neighbors.batch_cluster_tile) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.batch_cluster_tile) batch_query_cluster_tile_coo() (in module nvalchemiops.jax.neighbors.batch_cluster_tile) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.batch_cluster_tile) batch_size (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache property) batch_spline_gather() (in module nvalchemiops.math) batch_spline_gather_gradient() (in module nvalchemiops.math) batch_spline_gather_vec3() (in module nvalchemiops.math) batch_spline_spread() (in module nvalchemiops.math) beta_hist (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState attribute) build() (nvalchemiops.torch.interactions.dispersion.FourierD3Setup class method) build_cell_list() (in module nvalchemiops.jax.neighbors.cell_list) (in module nvalchemiops.neighbors.cell_list) (in module nvalchemiops.torch.neighbors.cell_list) build_cluster_tile_list() (in module nvalchemiops.jax.neighbors.cluster_tile) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.cluster_tile) C c6ab (nvalchemiops.jax.interactions.dispersion.D3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.D3Parameters attribute) C6Decomposition (class in nvalchemiops.interactions.dispersion._c6_decomposition) cartesian_to_fractional() (in module nvalchemiops.dynamics.utils.cell_utils) cell (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) cell_inv_grouped (nvalchemiops.torch.interactions.dispersion.FourierD3Setup attribute) cell_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) cell_list_needs_rebuild() (in module nvalchemiops.jax.neighbors.rebuild_detection) (in module nvalchemiops.torch.neighbors.rebuild_detection) check_batch_cell_list_rebuild() (in module nvalchemiops.neighbors.rebuild) check_batch_neighbor_list_rebuild() (in module nvalchemiops.neighbors.rebuild) check_cell_list_rebuild() (in module nvalchemiops.neighbors.rebuild) check_cell_list_rebuild_needed() (in module nvalchemiops.jax.neighbors.rebuild_detection) check_neighbor_list_rebuild() (in module nvalchemiops.neighbors.rebuild) check_neighbor_list_rebuild_needed() (in module nvalchemiops.jax.neighbors.rebuild_detection) check_neighbor_list_state() (in module nvalchemiops.jax.neighbors) clear_decomposition_cache() (in module nvalchemiops.interactions.dispersion._c6_decomposition) cluster_tile_neighbor_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) cn_ref (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition attribute) (nvalchemiops.jax.interactions.dispersion.D3Parameters attribute) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.D3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters attribute) compilation_blocker (nvalchemiops.jax.neighbors.NeighborListState property) compute_barostat_mass() (in module nvalchemiops.dynamics.integrators.npt) compute_barostat_potential_energy() (in module nvalchemiops.dynamics.integrators.npt) compute_bspline_moduli_1d() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) compute_cell_inverse() (in module nvalchemiops.dynamics.utils.cell_utils) compute_cell_kinetic_energy() (in module nvalchemiops.dynamics.integrators.npt) compute_cell_volume() (in module nvalchemiops.dynamics.utils.cell_utils) compute_kinetic_energy() (in module nvalchemiops.dynamics.utils.thermostat_utils) compute_naive_num_shifts() (in module nvalchemiops.jax.neighbors.neighbor_utils) (in module nvalchemiops.neighbors.neighbor_utils) compute_pressure_tensor() (in module nvalchemiops.dynamics.integrators.npt) compute_scalar_pressure() (in module nvalchemiops.dynamics.integrators.npt) compute_slab_correction() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) compute_strain_tensor() (in module nvalchemiops.dynamics.utils.cell_utils) compute_temperature() (in module nvalchemiops.dynamics.utils.thermostat_utils) coo_layout (nvalchemiops.jax.neighbors.NeighborListState property) coulomb_energy() (in module nvalchemiops.interactions.electrostatics) (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) coulomb_energy_forces() (in module nvalchemiops.interactions.electrostatics) (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) coulomb_energy_forces_matrix() (in module nvalchemiops.interactions.electrostatics) coulomb_energy_matrix() (in module nvalchemiops.interactions.electrostatics) coulomb_forces() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) cutoff (nvalchemiops.jax.neighbors.NeighborListState property) cutoff2 (nvalchemiops.jax.neighbors.NeighborListState property) D D3Parameters (class in nvalchemiops.jax.interactions.dispersion) (class in nvalchemiops.torch.interactions.dispersion) decompose_c6_reference() (in module nvalchemiops.interactions.dispersion._c6_decomposition) device (nvalchemiops.torch.interactions.dispersion.D3Parameters property) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters property) (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache property) dftd3() (in module nvalchemiops.interactions.dispersion._dftd3) (in module nvalchemiops.jax.interactions.dispersion) (in module nvalchemiops.torch.interactions.dispersion) dftd3_matrix() (in module nvalchemiops.interactions.dispersion._dftd3) dftd3_matrix_pbc() (in module nvalchemiops.interactions.dispersion._dftd3) dftd3_pbc() (in module nvalchemiops.interactions.dispersion._dftd3) direction (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState attribute) dsf_coulomb() (in module nvalchemiops.torch.interactions.electrostatics) dsf_csr() (in module nvalchemiops.interactions.electrostatics) dsf_matrix() (in module nvalchemiops.interactions.electrostatics) E eigs (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition attribute) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters attribute) electrostatics_uses_legacy_fp32() (in module nvalchemiops.torch.interactions.electrostatics) estimate_batch_cell_list_sizes() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) estimate_batch_cluster_tile_list_sizes() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors.batch_cluster_tile) estimate_batch_cluster_tile_segments() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.batch_cluster_tile) estimate_batch_max_tiles_per_group() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.batch_cluster_tile) estimate_cell_list_sizes() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) estimate_cluster_tile_list_sizes() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors.cluster_tile) estimate_ewald_parameters() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) estimate_max_neighbors() (in module nvalchemiops.jax.neighbors.neighbor_utils) (in module nvalchemiops.neighbors.neighbor_utils) estimate_max_tiles_per_group() (in module nvalchemiops.neighbors.cluster_tile) estimate_multipole_ewald_parameters() (in module nvalchemiops.torch.interactions.electrostatics) estimate_multipole_pme_parameters() (in module nvalchemiops.torch.interactions.electrostatics) estimate_neighbor_list_costs() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.neighbors) (in module nvalchemiops.torch.neighbors) estimate_pme_mesh_dimensions() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) estimate_pme_parameters() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) ewald_real_space() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) ewald_real_space_energy() (in module nvalchemiops.interactions.electrostatics) ewald_real_space_energy_forces() (in module nvalchemiops.interactions.electrostatics) ewald_real_space_energy_forces_charge_grad() (in module nvalchemiops.interactions.electrostatics) ewald_real_space_energy_forces_charge_grad_matrix() (in module nvalchemiops.interactions.electrostatics) ewald_real_space_energy_forces_matrix() (in module nvalchemiops.interactions.electrostatics) ewald_real_space_energy_matrix() (in module nvalchemiops.interactions.electrostatics) ewald_reciprocal_space() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) ewald_reciprocal_space_compute_energy() (in module nvalchemiops.interactions.electrostatics) ewald_reciprocal_space_energy_forces() (in module nvalchemiops.interactions.electrostatics) ewald_reciprocal_space_energy_forces_charge_grad() (in module nvalchemiops.interactions.electrostatics) ewald_reciprocal_space_fill_structure_factors() (in module nvalchemiops.interactions.electrostatics) ewald_reciprocal_space_from_miller_indices() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) ewald_subtract_self_energy() (in module nvalchemiops.interactions.electrostatics) ewald_summation() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) EwaldParameters (class in nvalchemiops.jax.interactions.electrostatics) (class in nvalchemiops.torch.interactions.electrostatics) ext_atom_ptr (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSCellState attribute) ext_batch_idx (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSCellState attribute) extend_atom_ptr() (in module nvalchemiops.dynamics.utils.cell_filter) extend_batch_idx() (in module nvalchemiops.dynamics.utils.cell_filter) extract_gradients() (in module nvalchemiops.torch.autograd) extract_species_reference_cn() (in module nvalchemiops.interactions.dispersion._c6_decomposition) F fd3_cn_chain() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_cn_chain_matrix() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_coefficients() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_coordination_numbers() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_coordination_numbers_matrix() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_gather_and_force() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_kspace() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_self_energy() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) fd3_spread() (in module nvalchemiops.interactions.dispersion._fourier_dftd3) feature_max_l (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) feature_overlap_constants (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) feature_overlap_l2 (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) fill_value (nvalchemiops.jax.neighbors.NeighborListState property) fire2_step() (in module nvalchemiops.dynamics.optimizers.fire2) fire2_step_coord() (in module nvalchemiops.torch.fire2) fire2_step_coord_cell() (in module nvalchemiops.torch.fire2) fire2_step_extended() (in module nvalchemiops.torch.fire2) fire2_update() (in module nvalchemiops.dynamics.optimizers.fire2) fire_step() (in module nvalchemiops.dynamics.optimizers.fire) fire_update() (in module nvalchemiops.dynamics.optimizers.fire) fixed_cell (nvalchemiops.jax.neighbors.NeighborListState property) format (nvalchemiops.jax.neighbors.NeighborListState property) fourier_dftd3() (in module nvalchemiops.jax.interactions.dispersion) (in module nvalchemiops.torch.interactions.dispersion) FourierD3Parameters (class in nvalchemiops.jax.interactions.dispersion) (class in nvalchemiops.torch.interactions.dispersion) FourierD3Setup (class in nvalchemiops.torch.interactions.dispersion) fractional_to_cartesian() (in module nvalchemiops.dynamics.utils.cell_utils) from_tables() (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters class method) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters class method) G generate_ewald_miller_indices() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) generate_k_squared_pme() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) generate_k_vectors_ewald_summation() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) generate_k_vectors_pme() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) generate_miller_indices() (in module nvalchemiops.jax.interactions.electrostatics) get_neighbor_list_from_neighbor_matrix() (in module nvalchemiops.jax.neighbors.neighbor_utils) (in module nvalchemiops.torch.neighbors.neighbor_utils) get_wp_dtype() (in module nvalchemiops.torch.types) get_wp_mat_dtype() (in module nvalchemiops.torch.types) get_wp_vec_dtype() (in module nvalchemiops.torch.types) group_ptr (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) H half_fill (nvalchemiops.jax.neighbors.NeighborListState property) history_size (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState property) I infer_l_max() (in module nvalchemiops.torch.interactions.electrostatics) initialize_velocities() (in module nvalchemiops.dynamics.utils.thermostat_utils) initialize_velocities_out() (in module nvalchemiops.dynamics.utils.thermostat_utils) initialized (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) interp_mesh (nvalchemiops.jax.interactions.dispersion.D3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.D3Parameters attribute) is_batched (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache property) K k_factor_proj (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) k_matrix (nvalchemiops.torch.interactions.dispersion.FourierD3Setup attribute) k_norm2 (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) k_vectors (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) k_vectors_from_miller_indices() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) kappa (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSCellState attribute) L l_max (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) langevin_baoab_finalize() (in module nvalchemiops.dynamics.integrators.langevin) langevin_baoab_finalize_out() (in module nvalchemiops.dynamics.integrators.langevin) langevin_baoab_half_step() (in module nvalchemiops.dynamics.integrators.langevin) langevin_baoab_half_step_out() (in module nvalchemiops.dynamics.integrators.langevin) lbfgs_prepare_cell_state() (in module nvalchemiops.dynamics.optimizers.lbfgs) (in module nvalchemiops.jax.lbfgs) (in module nvalchemiops.torch.lbfgs) lbfgs_prepare_state() (in module nvalchemiops.dynamics.optimizers.lbfgs) (in module nvalchemiops.jax.lbfgs) (in module nvalchemiops.torch.lbfgs) lbfgs_step() (in module nvalchemiops.dynamics.optimizers.lbfgs) lbfgs_step_coord() (in module nvalchemiops.jax.lbfgs) (in module nvalchemiops.torch.lbfgs) lbfgs_step_coord_cell() (in module nvalchemiops.dynamics.optimizers.lbfgs) (in module nvalchemiops.jax.lbfgs) (in module nvalchemiops.torch.lbfgs) LBFGSCellState (class in nvalchemiops.dynamics.optimizers.lbfgs) LBFGSState (class in nvalchemiops.dynamics.optimizers.lbfgs) lj_energy() (in module nvalchemiops.interactions) lj_energy_forces() (in module nvalchemiops.interactions) lj_energy_forces_virial() (in module nvalchemiops.interactions) lj_forces() (in module nvalchemiops.interactions) M max_relative_error (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition attribute) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters attribute) max_z (nvalchemiops.jax.interactions.dispersion.D3Parameters property) (nvalchemiops.torch.interactions.dispersion.D3Parameters property) mesh_dimensions (nvalchemiops.jax.interactions.electrostatics.PMEParameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Setup attribute) (nvalchemiops.torch.interactions.electrostatics.MultipolePMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.PMEParameters attribute) mesh_spacing (nvalchemiops.jax.interactions.electrostatics.PMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipolePMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.PMEParameters attribute) mesh_spacing_to_dimensions() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) metadata_valid (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) metadata_valid1 (nvalchemiops.jax.neighbors.NeighborListState property) metadata_valid2 (nvalchemiops.jax.neighbors.NeighborListState property) method (nvalchemiops.jax.neighbors.NeighborListState property) module nvalchemiops.dynamics nvalchemiops.dynamics.optimizers.fire2 nvalchemiops.dynamics.optimizers.lbfgs nvalchemiops.interactions.dispersion nvalchemiops.interactions.dispersion._c6_decomposition nvalchemiops.interactions.dispersion._fourier_dftd3 nvalchemiops.interactions.electrostatics nvalchemiops.jax.interactions.dispersion nvalchemiops.jax.lbfgs nvalchemiops.jax.neighbors nvalchemiops.jax.segment_ops nvalchemiops.math nvalchemiops.neighbors nvalchemiops.segment_ops nvalchemiops.torch nvalchemiops.torch.autograd nvalchemiops.torch.interactions.dispersion nvalchemiops.torch.neighbors nvalchemiops.torch.segment_ops nvalchemiops.torch.types multipole_electrostatic_energy() (in module nvalchemiops.torch.interactions.electrostatics) multipole_electrostatic_features() (in module nvalchemiops.torch.interactions.electrostatics) multipole_ewald_scf_step_energy() (in module nvalchemiops.torch.interactions.electrostatics) multipole_ewald_summation() (in module nvalchemiops.torch.interactions.electrostatics) multipole_particle_mesh_ewald() (in module nvalchemiops.torch.interactions.electrostatics.pme_multipole) multipole_real_space_energy() (in module nvalchemiops.torch.interactions.electrostatics) multipole_real_space_quadrupole_energy() (in module nvalchemiops.torch.interactions.electrostatics) multipole_reciprocal_space_energy() (in module nvalchemiops.torch.interactions.electrostatics) multipole_scf_step_energy() (in module nvalchemiops.torch.interactions.electrostatics) multipole_scf_step_features() (in module nvalchemiops.torch.interactions.electrostatics) MultipoleEwaldParameters (class in nvalchemiops.torch.interactions.electrostatics) MultipolePMEParameters (class in nvalchemiops.torch.interactions.electrostatics) MULTIPOLES (nvalchemiops.torch.math.NormMode attribute) MultipoleSCFCache (class in nvalchemiops.torch.interactions.electrostatics) N n_k (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache property) n_k_max (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache property) n_ref (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition property) n_sigma (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache property) n_species (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition property) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters property) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters property) n_systems (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) naive_neighbor_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) naive_neighbor_list_dual_cutoff() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) naive_neighbor_matrix() (in module nvalchemiops.neighbors.naive) naive_neighbor_matrix_dual_cutoff() (in module nvalchemiops.neighbors.naive) naive_neighbor_matrix_pbc() (in module nvalchemiops.neighbors.naive) naive_neighbor_matrix_pbc_dual_cutoff() (in module nvalchemiops.neighbors.naive) needs_grad() (in module nvalchemiops.torch.autograd) neighbor_distances (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_list (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) neighbor_list1 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_list2 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_list_needs_rebuild() (in module nvalchemiops.jax.neighbors.rebuild_detection) (in module nvalchemiops.torch.neighbors.rebuild_detection) neighbor_list_shifts (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_list_shifts1 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_list_shifts2 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_matrix (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_matrix1 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_matrix2 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_matrix_shifts (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_matrix_shifts1 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_matrix_shifts2 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_ptr (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_ptr1 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_ptr2 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) neighbor_vectors (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) NeighborListState (class in nvalchemiops.jax.neighbors) (class in nvalchemiops.torch.neighbors) NeighborOverflowError nhc_compute_chain_energy() (in module nvalchemiops.dynamics.integrators.nose_hoover) nhc_compute_masses() (in module nvalchemiops.dynamics.integrators.nose_hoover) nhc_position_update() (in module nvalchemiops.dynamics.integrators.nose_hoover) nhc_position_update_out() (in module nvalchemiops.dynamics.integrators.nose_hoover) nhc_thermostat_chain_update() (in module nvalchemiops.dynamics.integrators.nose_hoover) nhc_thermostat_chain_update_out() (in module nvalchemiops.dynamics.integrators.nose_hoover) nhc_velocity_half_step() (in module nvalchemiops.dynamics.integrators.nose_hoover) nhc_velocity_half_step_out() (in module nvalchemiops.dynamics.integrators.nose_hoover) NONE (nvalchemiops.torch.math.NormMode attribute) NormMode (class in nvalchemiops.torch.math) nph_barostat_half_step() (in module nvalchemiops.dynamics.integrators.npt) nph_cell_update() (in module nvalchemiops.dynamics.integrators.npt) nph_position_update() (in module nvalchemiops.dynamics.integrators.npt) nph_position_update_out() (in module nvalchemiops.dynamics.integrators.npt) nph_velocity_half_step() (in module nvalchemiops.dynamics.integrators.npt) nph_velocity_half_step_out() (in module nvalchemiops.dynamics.integrators.npt) npt_barostat_half_step() (in module nvalchemiops.dynamics.integrators.npt) npt_cell_update() (in module nvalchemiops.dynamics.integrators.npt) npt_cell_update_out() (in module nvalchemiops.dynamics.integrators.npt) npt_position_update() (in module nvalchemiops.dynamics.integrators.npt) npt_position_update_out() (in module nvalchemiops.dynamics.integrators.npt) npt_thermostat_half_step() (in module nvalchemiops.dynamics.integrators.npt) npt_velocity_half_step() (in module nvalchemiops.dynamics.integrators.npt) npt_velocity_half_step_out() (in module nvalchemiops.dynamics.integrators.npt) num_atoms (nvalchemiops.jax.neighbors.NeighborListState property) num_channels (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition property) num_dofs (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState property) num_neighbors (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) num_neighbors1 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) num_neighbors2 (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) num_packed_dofs (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSCellState property) num_systems (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSCellState property) (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState property) (nvalchemiops.jax.neighbors.NeighborListState property) num_tiles (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) nvalchemiops.dynamics module nvalchemiops.dynamics.optimizers.fire2 module nvalchemiops.dynamics.optimizers.lbfgs module nvalchemiops.interactions.dispersion module nvalchemiops.interactions.dispersion._c6_decomposition module nvalchemiops.interactions.dispersion._fourier_dftd3 module nvalchemiops.interactions.electrostatics module nvalchemiops.jax.interactions.dispersion module nvalchemiops.jax.lbfgs module nvalchemiops.jax.neighbors module nvalchemiops.jax.segment_ops module nvalchemiops.math module nvalchemiops.neighbors module nvalchemiops.neighbors.neighbor_list() (in module nvalchemiops.neighbors) nvalchemiops.segment_ops module nvalchemiops.torch module nvalchemiops.torch.autograd module nvalchemiops.torch.interactions.dispersion module nvalchemiops.torch.neighbors module nvalchemiops.torch.segment_ops module nvalchemiops.torch.types module O out_col_inv_perm (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) out_col_lut_natural (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) out_col_lut_permuted (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) OutputSpec (class in nvalchemiops.torch.autograd) P pack_forces_with_cell() (in module nvalchemiops.dynamics.utils.cell_filter) pack_masses_with_cell() (in module nvalchemiops.dynamics.utils.cell_filter) pack_multipole_moments() (in module nvalchemiops.torch.interactions.electrostatics) pack_positions_with_cell() (in module nvalchemiops.dynamics.utils.cell_filter) pack_velocities_with_cell() (in module nvalchemiops.dynamics.utils.cell_filter) pair_counts (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) pair_energies (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) pair_forces (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) pair_offsets (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) particle_mesh_ewald() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) per_k_factor (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) pme_energy_corrections() (in module nvalchemiops.interactions.electrostatics) pme_energy_corrections_with_charge_grad() (in module nvalchemiops.interactions.electrostatics) pme_green_structure_factor() (in module nvalchemiops.interactions.electrostatics) pme_reciprocal_space() (in module nvalchemiops.jax.interactions.electrostatics) (in module nvalchemiops.torch.interactions.electrostatics) PMEParameters (class in nvalchemiops.jax.interactions.electrostatics) (class in nvalchemiops.torch.interactions.electrostatics) prepare_batch_idx_ptr() (in module nvalchemiops.jax.neighbors.neighbor_utils) (in module nvalchemiops.torch.neighbors.neighbor_utils) prepare_multipole_scf_cache() (in module nvalchemiops.torch.interactions.electrostatics) prepare_neighbor_list() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.torch.neighbors) Q query_cell_list() (in module nvalchemiops.jax.neighbors.cell_list) (in module nvalchemiops.neighbors.cell_list) (in module nvalchemiops.torch.neighbors.cell_list) query_cluster_tile() (in module nvalchemiops.jax.neighbors.cluster_tile) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.cluster_tile) query_cluster_tile_coo() (in module nvalchemiops.jax.neighbors.cluster_tile) (in module nvalchemiops.neighbors.cluster_tile) (in module nvalchemiops.torch.neighbors.cluster_tile) R r4r2 (nvalchemiops.jax.interactions.dispersion.D3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.D3Parameters attribute) rank (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition property) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters property) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters property) rattle_constraints() (in module nvalchemiops.dynamics.utils.constraints) rattle_constraints_out() (in module nvalchemiops.dynamics.utils.constraints) rattle_iteration() (in module nvalchemiops.dynamics.utils.constraints) rattle_iteration_out() (in module nvalchemiops.dynamics.utils.constraints) rcov (nvalchemiops.jax.interactions.dispersion.D3Parameters attribute) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.D3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters attribute) real_space_cutoff (nvalchemiops.jax.interactions.electrostatics.EwaldParameters attribute) (nvalchemiops.jax.interactions.electrostatics.PMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.EwaldParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipoleEwaldParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipolePMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.PMEParameters attribute) RECEIVER (nvalchemiops.torch.math.NormMode attribute) receiver_phi_hat (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) receiver_sigmas (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) reciprocal_space_cutoff (nvalchemiops.jax.interactions.electrostatics.EwaldParameters attribute) (nvalchemiops.torch.interactions.electrostatics.EwaldParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipoleEwaldParameters attribute) remove_com_motion() (in module nvalchemiops.dynamics.utils.thermostat_utils) remove_com_motion_out() (in module nvalchemiops.dynamics.utils.thermostat_utils) retrieve_for_backward() (in module nvalchemiops.torch.autograd) return_distances (nvalchemiops.jax.neighbors.NeighborListState property) return_vectors (nvalchemiops.jax.neighbors.NeighborListState property) run_nph_step() (in module nvalchemiops.dynamics.integrators.npt) run_npt_step() (in module nvalchemiops.dynamics.integrators.npt) S scale_positions_with_cell() (in module nvalchemiops.dynamics.utils.cell_utils) scale_positions_with_cell_out() (in module nvalchemiops.dynamics.utils.cell_utils) segment_div() (in module nvalchemiops.segment_ops) segmented_add() (in module nvalchemiops.segment_ops) segmented_axpby() (in module nvalchemiops.segment_ops) segmented_axpy() (in module nvalchemiops.segment_ops) segmented_broadcast() (in module nvalchemiops.segment_ops) segmented_component_sum() (in module nvalchemiops.segment_ops) segmented_count() (in module nvalchemiops.segment_ops) segmented_dot() (in module nvalchemiops.jax.segment_ops) (in module nvalchemiops.segment_ops) (in module nvalchemiops.torch.segment_ops) segmented_inner_products() (in module nvalchemiops.segment_ops) segmented_matvec() (in module nvalchemiops.jax.segment_ops) (in module nvalchemiops.segment_ops) (in module nvalchemiops.torch.segment_ops) segmented_max() (in module nvalchemiops.segment_ops) segmented_max_norm() (in module nvalchemiops.segment_ops) segmented_mean() (in module nvalchemiops.jax.segment_ops) (in module nvalchemiops.segment_ops) (in module nvalchemiops.torch.segment_ops) segmented_min() (in module nvalchemiops.segment_ops) segmented_mul() (in module nvalchemiops.jax.segment_ops) (in module nvalchemiops.segment_ops) (in module nvalchemiops.torch.segment_ops) segmented_rms_norm() (in module nvalchemiops.jax.segment_ops) (in module nvalchemiops.segment_ops) (in module nvalchemiops.torch.segment_ops) segmented_sum() (in module nvalchemiops.jax.segment_ops) (in module nvalchemiops.segment_ops) (in module nvalchemiops.torch.segment_ops) selective (nvalchemiops.jax.neighbors.NeighborListState property) shake_constraints() (in module nvalchemiops.dynamics.utils.constraints) shake_constraints_out() (in module nvalchemiops.dynamics.utils.constraints) shake_iteration() (in module nvalchemiops.dynamics.utils.constraints) shake_iteration_out() (in module nvalchemiops.dynamics.utils.constraints) sigma (nvalchemiops.torch.interactions.electrostatics.MultipoleEwaldParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipolePMEParameters attribute) (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) sorted_atom_index (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) sorted_pos_x (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) sorted_pos_y (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) sorted_pos_z (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) source_coeff2 (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) source_overlap_constants (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) source_phi_hat (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) span_margin (nvalchemiops.jax.neighbors.NeighborListState property) species (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition attribute) species_map (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition attribute) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters attribute) spline_gather() (in module nvalchemiops.math) spline_gather_gradient() (in module nvalchemiops.math) spline_gather_vec3() (in module nvalchemiops.math) spline_order (nvalchemiops.torch.interactions.dispersion.FourierD3Setup attribute) spline_spread() (in module nvalchemiops.math) sqrt_q (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters attribute) standard_backward() (in module nvalchemiops.torch.autograd) strategy (nvalchemiops.jax.neighbors.NeighborListState property) stress_to_cell_force() (in module nvalchemiops.dynamics.utils.cell_filter) suggest_neighbor_list_method() (in module nvalchemiops.jax.neighbors) (in module nvalchemiops.neighbors) (in module nvalchemiops.torch.neighbors) supports_compilation (nvalchemiops.jax.neighbors.NeighborListState property) switch_c2() (in module nvalchemiops.interactions) T tile_col_group (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) tile_counts (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) tile_offsets (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) tile_row_group (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) tile_system (nvalchemiops.jax.neighbors.NeighborListState property) (nvalchemiops.torch.neighbors.NeighborListState property) TileBufferOverflow to() (nvalchemiops.torch.interactions.dispersion.D3Parameters method) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters method) U uncovered_species() (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters method) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters method) unpack_positions_with_cell() (in module nvalchemiops.dynamics.utils.cell_filter) unpack_velocities_with_cell() (in module nvalchemiops.dynamics.utils.cell_filter) V v_q (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition attribute) (nvalchemiops.jax.interactions.dispersion.FourierD3Parameters attribute) (nvalchemiops.torch.interactions.dispersion.FourierD3Parameters attribute) valid (nvalchemiops.interactions.dispersion._c6_decomposition.C6Decomposition attribute) (nvalchemiops.jax.neighbors.NeighborListState property) valid_k_counts (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) validate() (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSCellState method) (nvalchemiops.dynamics.optimizers.lbfgs.LBFGSState method) validate_for() (nvalchemiops.torch.interactions.dispersion.FourierD3Setup method) velocity_rescale() (in module nvalchemiops.dynamics.integrators.velocity_rescaling) velocity_rescale_out() (in module nvalchemiops.dynamics.integrators.velocity_rescaling) velocity_verlet_position_update() (in module nvalchemiops.dynamics.integrators.velocity_verlet) velocity_verlet_position_update_out() (in module nvalchemiops.dynamics.integrators.velocity_verlet) velocity_verlet_velocity_finalize() (in module nvalchemiops.dynamics.integrators.velocity_verlet) velocity_verlet_velocity_finalize_out() (in module nvalchemiops.dynamics.integrators.velocity_verlet) volume (nvalchemiops.torch.interactions.electrostatics.MultipoleSCFCache attribute) volumes (nvalchemiops.torch.interactions.dispersion.FourierD3Setup attribute) W warp_custom_op() (in module nvalchemiops.torch.autograd) warp_from_torch() (in module nvalchemiops.torch.autograd) warp_stream_from_torch() (in module nvalchemiops.torch.autograd) WarpAutogradContextManager (class in nvalchemiops.torch.autograd) wp_erfc() (in module nvalchemiops.math) wp_erfc_f32_fast() (in module nvalchemiops.math) wp_erfc_input_precision() (in module nvalchemiops.math) wpdivmod() (in module nvalchemiops.math) wrap_positions (nvalchemiops.jax.neighbors.NeighborListState property) wrap_positions_to_cell() (in module nvalchemiops.dynamics.utils.cell_utils) wrap_positions_to_cell_out() (in module nvalchemiops.dynamics.utils.cell_utils)
