Index A | B | C | D | E | F | G | H | I | L | M | O | P | R | S | T | V | W A aimspy._callbacks.registry module aimspy._exceptions module aimspy.basis_data module aimspy.calculator module aimspy.data module aimspy.grid_data module aimspy.info module aimspy.interface module aimspy.interface.deeph module aimspy.matrix module aimspy.structure module aimspy.viz module aimspy.viz_basis module AimspyBindingError AimspyCallbackError AimspyConfigError AimspyError AimspyInfo (class in aimspy.data) AimspyMatrix (class in aimspy.matrix) AimspyStateError AimspyStructure (class in aimspy.structure) atom_permutation (aimspy.structure.AimspyStructure property) atoms_species_sorted (aimspy.structure.AimspyStructure property) B basis_data (aimspy.calculator.Calculator property) basis_subidx (aimspy.structure.AimspyStructure property) BasisData (class in aimspy.basis_data) build_atom_permutation() (aimspy.structure.AimspyStructure method) C calc() (aimspy.calculator.Calculator method) CalcState (class in aimspy.calculator) Calculator (class in aimspy.calculator) CalculatorConfig (class in aimspy.calculator) CallbackName (class in aimspy._callbacks.registry) close() (aimspy.calculator.Calculator method) comm (aimspy.calculator.Calculator property) coords_ang (aimspy.grid_data.GridData property) csr_descr (aimspy.calculator.Calculator property) CsrMatrixDescriptor (class in aimspy.data) D DeepHData (class in aimspy.interface.deeph) delta_rho (aimspy.grid_data.GridData property) delta_vh (aimspy.grid_data.GridData property) delta_vks (aimspy.grid_data.GridData property) do() (aimspy.calculator.Calculator method) E energy (aimspy.calculator.Calculator property) evaluate_deriv() (aimspy.basis_data.BasisData method) evaluate_du_dr() (aimspy.basis_data.BasisData method) evaluate_kinetic() (aimspy.basis_data.BasisData method) evaluate_phi() (aimspy.basis_data.BasisData method) evaluate_u() (aimspy.basis_data.BasisData method) ExternalFirstOrderMatrixSource (class in aimspy.interface) ExternalMatrixSource (class in aimspy.interface) F first_order_hamiltonian (aimspy.calculator.Calculator property) force_close() (aimspy.calculator.Calculator method) forces (aimspy.calculator.Calculator property) from_aims_csr() (aimspy.matrix.AimspyMatrix class method) from_aimspy() (aimspy.interface.deeph.DeepHData class method) from_directory() (aimspy.interface.deeph.DeepHData class method) from_info() (aimspy.structure.AimspyStructure class method) from_memory() (aimspy.interface.deeph.DeepHData class method) G gather() (aimspy.grid_data.GridData class method) get_forces() (in module aimspy.matrix) get_spec() (in module aimspy._callbacks.registry) grid_data (aimspy.calculator.Calculator property) GridData (class in aimspy.grid_data) H hamiltonian (aimspy.calculator.Calculator property) I info (aimspy.calculator.Calculator property) init() (aimspy.calculator.Calculator method) initial_hamiltonian (aimspy.calculator.Calculator property) integrated_electrons() (aimspy.grid_data.GridData method) isosurface() (in module aimspy.viz) L list_elements() (in module aimspy.viz_basis) load_info() (in module aimspy.info) load_npz() (aimspy.grid_data.GridData class method) M modify_init_first_order_ham() (aimspy.calculator.Calculator method) modify_init_ham() (aimspy.calculator.Calculator method) module aimspy._callbacks.registry aimspy._exceptions aimspy.basis_data aimspy.calculator aimspy.data aimspy.grid_data aimspy.info aimspy.interface aimspy.interface.deeph aimspy.matrix aimspy.structure aimspy.viz aimspy.viz_basis O orbit_per_atom (aimspy.structure.AimspyStructure property) overlap (aimspy.calculator.Calculator property) P phase_factor (aimspy.structure.AimspyStructure property) plot_radial_basis() (in module aimspy.viz_basis) R radial_profile() (in module aimspy.viz) register_callback() (aimspy.calculator.Calculator method) rho_free (aimspy.grid_data.GridData property) rs_hamiltonian (aimspy.calculator.Calculator property) rs_overlap (aimspy.calculator.Calculator property) S save() (aimspy.interface.deeph.DeepHData method) save_first_order_hamiltonian() (aimspy.interface.deeph.DeepHData method) save_force() (aimspy.interface.deeph.DeepHData method) save_h5() (aimspy.basis_data.BasisData method) save_hamiltonian() (aimspy.interface.deeph.DeepHData method) save_initial_hamiltonian() (aimspy.interface.deeph.DeepHData method) save_metadata() (aimspy.interface.deeph.DeepHData method) save_npz() (aimspy.grid_data.GridData method) save_overlap() (aimspy.interface.deeph.DeepHData method) scatter_slice() (in module aimspy.viz) set_first_order_hamiltonian() (aimspy.interface.deeph.DeepHData method) set_force() (aimspy.interface.deeph.DeepHData method) set_hamiltonian() (aimspy.interface.deeph.DeepHData method) set_initial_hamiltonian() (aimspy.interface.deeph.DeepHData method) set_overlap() (aimspy.interface.deeph.DeepHData method) slice_contour() (in module aimspy.viz) species_r_grid() (aimspy.basis_data.BasisData method) species_r_grid_rebuild() (aimspy.basis_data.BasisData method) Strategy (class in aimspy.calculator) structure (aimspy.calculator.Calculator property) T to_aims_csr() (aimspy.matrix.AimspyMatrix method) to_aimspy() (aimspy.interface.deeph.DeepHData method) to_first_order_aimspy() (aimspy.interface.deeph.DeepHData method) V vxc (aimspy.grid_data.GridData property) vxc0 (aimspy.grid_data.GridData property) W work_dir (aimspy.calculator.Calculator property)
