Index

_

__init__() (AbInitio method) (Advect method) (Basis method) (Berendsen method) (BGW method) (BicubicPatch method) (BufferView method) (Checkpoint method) (CheckpointContext method) (CheckpointPath method) (CheFSI method) (ConvergenceCheck method) (Coulomb method) (Davidson method) (Default method) (Dynamics method) (Electrons method) (EMField method) (Energy method) (Ewald method) (Export method) (FermiCircle method) (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method) (FieldSymmetrizer method) (Fillings method) (Fixed method) (Functional method) (FunctionalsLibxc method) (Geometry method), [1] (Gradable method) (Grid method) (Iallreduce_in_place method) (Interpolator method) (Ions method) (Kernel method) (Kmesh method) (Kpath method) (Kpoints method) (LabeledPositions method) (Langevin method) (Lattice method) (LCAO method) (Light method) (Lindblad method) (LinearSolve method) (Lowdin method) (Material method) (MatrixArray method) (Minimize method) (MinimizeState method) (NoseHoover method) (NVE method) (Optimizable method) (PackedHermitian method) (ParameterGrid method) (Patch method) (PatchSet method) (PlusU method) (ProcessGrid method) (Pseudopotential method) (PseudoQuantumNumbers method) (Pulay method) (PulseB method) (QuadSet method) (RadialFunction method) (Relax method) (RelaxationTime method) (SCF method) (StopWatch method) (SubQuadSet method) (Symmetries method) (System method) (TaskDivision method) (TaskDivisionCustom method) (TensorList method) (Thermostat method) (ThermostatMethod method) (TimeEvolution method) (Transport method) (TreeNode method) (Unit method) (Waitable method) (Waitless method) (Wavefunction method) (WignerSeitz method) (XC method)

A

A0 (Light attribute) AbInitio (class in qimpy.transport.material.ab_initio) abs_squared() (in module qimpy.math) accum_norm_() (in module qimpy.math) accum_prod_() (in module qimpy.math) accumulate_edges() (FermiCircle method) accumulate_geometry_grad() (Electrons method) (Ions method) add_() (Field method) add_child() (TreeNode method) add_child_one_of() (TreeNode method) adjacency (QuadSet attribute) (SubQuadSet attribute) Advect (class in qimpy.transport.advect) advect (FermiCircle attribute) (Patch attribute)

all() (in module qimpy.mpi.globalreduce) allreduce_in_place() (Basis method) amp_mat (Light attribute) analytic (Coulomb attribute) analyze() (Lowdin method) any() (in module qimpy.mpi.globalreduce) aperture_names (QuadSet attribute) aperture_selections (Patch attribute) apertures (QuadSet attribute) apply_evecs() (AbInitio method) apply_gradient() (Basis method) apply_ke() (Basis method) apply_potential() (Basis method) atomic_number (Pseudopotential attribute) ATOMIC_NUMBERS (in module qimpy.dft.ions.symbols) ATOMIC_WEIGHTS (in module qimpy.dft.ions.symbols) attrs (CheckpointPath property)

B

B (AbInitio attribute) (Fillings attribute) B0 (Dynamics attribute) band_division (Wavefunction attribute) band_ke() (Wavefunction method) band_norm() (Wavefunction method) band_spin() (Wavefunction method) barostat_velocity (NoseHoover attribute) Basis (class in qimpy.dft.electrons) basis (Electrons attribute) (Wavefunction attribute) Berendsen (class in qimpy.dft.geometry.thermostat)

beta (Ions attribute) (Pseudopotential attribute) beta_full (Ions attribute) beta_version (Ions attribute) betamue0 (RelaxationTime attribute) betamuh0 (RelaxationTime attribute) betamuk0 (RelaxationTime attribute) BGW (class in qimpy.dft.export) BicubicPatch (class in qimpy.transport.geometry) bose() (in module qimpy.transport.material) boundaries_post() (PatchSet method) boundaries_pre() (PatchSet method) BufferView (class in qimpy.mpi)

C

C (Electrons attribute) (Lowdin attribute) c_pbe() (in module qimpy.dft.electrons.xc.gga) c_pw() (in module qimpy.dft.electrons.xc.lda) c_pz() (in module qimpy.dft.electrons.xc.lda) c_tpss() (in module qimpy.dft.electrons.xc.mgga) c_vwn() (in module qimpy.dft.electrons.xc.lda) cast_default() (in module qimpy.io) cast_tensor() (in module qimpy.io) cat() (Wavefunction method) ceildiv() (in module qimpy.math) center (Lattice attribute) cg_type (Minimize attribute) chain_length_P (NoseHoover attribute) chain_length_T (NoseHoover attribute) check() (ConvergenceCheck method) check_grid_shape() (Symmetries method) check_group() (Symmetries static method) check_only_one_specified() (in module qimpy.io) checkpoint (CheckpointPath attribute) Checkpoint (class in qimpy.io) checkpoint_in (System attribute) checkpoint_out (System attribute) CheckpointContext (class in qimpy.io) CheckpointOverrideException CheckpointPath (class in qimpy.io) CheFSI (class in qimpy.dft.electrons) child_names (TreeNode attribute) cis() (in module qimpy.math) clock() (in module qimpy.rc) clone() (Field method) (Wavefunction method) close() (Checkpoint method) coeff (Lowdin attribute) (Wavefunction attribute) coherent (Light attribute) collect_density() (Basis method) comm (Basis attribute) (Dynamics attribute) (Electrons attribute) (Geometry attribute) (Grid attribute) (in module qimpy.rc) (Kpoints attribute) (LinearSolve attribute) (Material attribute) (MatrixArray attribute) (Minimize attribute) (ProcessGrid attribute) (Pulay attribute)

comm_kb (Basis attribute) compute() (LCAO method) (Minimize method) (Relax method) compute_stream (in module qimpy.rc) compute_stream_context() (in module qimpy.rc) compute_stream_wait_current() (in module qimpy.rc) compute_stress (Lattice attribute) constant_params (EMField attribute) (Light attribute) (Lindblad attribute) (PulseB attribute) (RelaxationTime attribute) constrain() (Minimize method) (Wavefunction method) contacts (Geometry attribute) (Patch attribute) (QuadSet attribute) control_points (BicubicPatch attribute) converge_on (Minimize attribute) ConvergenceCheck (class in qimpy.algorithms) convert() (Unit static method) convolve() (Field method) Coulomb (class in qimpy.grid.coulomb) coulomb (System attribute) cpu (in module qimpy.rc) create_dataset() (CheckpointPath method) create_dataset_complex() (Checkpoint method) create_dataset_real() (Checkpoint method) create_gradient() (Dynamics method) current_stream_synchronize() (in module qimpy.rc) current_stream_wait_compute() (in module qimpy.rc) cycle() (Pulay method) (SCF method)

D

D (Pseudopotential attribute) D_all (Ions attribute) dagger() (in module qimpy.math) data (Field attribute) Davidson (class in qimpy.dft.electrons) dE_drho_basis() (Pseudopotential method) Default (class in qimpy.io) deig_max (Electrons attribute) detect() (Symmetries static method) dEtot_drho_basis (Ions attribute) device (in module qimpy.rc) DG (RadialFunction attribute) diagonalize (Electrons attribute) diagonalize() (CheFSI method) (Davidson method) dim_names (ProcessGrid attribute) displacements (QuadSet attribute) divergence() (Field method) division (Basis attribute) (Kpoints attribute)

dot() (Field method) (Wavefunction method) dot_O() (Wavefunction method) dr (Pseudopotential attribute) (RadialFunction attribute) drag_wavefunctions (Dynamics attribute) (Relax attribute) dt (Dynamics attribute) (TimeEvolution attribute) dt_max (Geometry attribute) (Material attribute) (Patch attribute) dtype() (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method) dump() (in module qimpy.io.yaml) dV (Grid property) Dynamics (class in qimpy.dft.geometry) dynamics_terms (AbInitio attribute)

E

E (Material attribute) E0 (Light attribute) edge_exchange() (PatchSet method) edge_masks (Patch attribute) eig (Electrons attribute) eig_psi (Pseudopotential attribute) eig_threshold (Davidson attribute) (SCF attribute) eighg() (in module qimpy.math) Electrons (class in qimpy.dft.electrons) electrons (Davidson attribute) (System attribute) element (Pseudopotential attribute) embed (Coulomb attribute) EMField (class in qimpy.transport.material.ab_initio) Energy (class in qimpy) energy (Minimize.Wolfe attribute) (MinimizeState attribute) (Pulay property) (SCF property) (System attribute)

energy_threshold (Minimize attribute) (Pulay attribute) enforce() (Symmetries method) evaluate_spline() (in module qimpy.transport.geometry) evecs (AbInitio attribute) Ewald (class in qimpy.grid.coulomb) ewald (Coulomb attribute) exp_betaE (RelaxationTime attribute) exp_betaEe (RelaxationTime attribute) exp_betaEh (RelaxationTime attribute) expand_matrix() (PseudoQuantumNumbers method) Export (class in qimpy.dft.export) export (System attribute) export() (BGW method) extra (MinimizeState attribute) extra_acceleration() (Berendsen method) (Langevin method) (NoseHoover method) extra_thresholds (Minimize attribute) (Pulay attribute)

F

f (Fillings attribute) (RadialFunction attribute) f_eig (Fillings attribute) F_theta (FermiCircle attribute) f_tilde (RadialFunction attribute) f_tilde_coeff (RadialFunction attribute) fermi() (in module qimpy.transport.material) FermiCircle (class in qimpy.transport.material) fft() (Grid method) fft_block_size (Basis attribute) fft_index (Basis attribute) fft_suitable() (in module qimpy.math) Field (class in qimpy.grid) field_symmetrizer (Grid property) FieldC (class in qimpy.grid) FieldG (class in qimpy.grid) FieldH (class in qimpy.grid) FieldR (class in qimpy.grid) FieldSymmetrizer (class in qimpy.grid) filename (BGW attribute)

filename_move (Checkpoint attribute) Fillings (class in qimpy.dft.electrons) fillings (Electrons attribute) filter_order (CheFSI attribute) find() (Symmetries static method) find_identity() (Symmetries static method) find_inversion() (Symmetries static method) find_mu() (Lindblad method) finite_difference_test() (Minimize method) Fixed (class in qimpy.dft.geometry) fixed_H (Electrons attribute) flatten() (in module qimpy.io.dict) fluid (System attribute) fmt() (in module qimpy.io) forces (Ions property) format() (Unit method) forward() (Advect method) fractional (Ions attribute) from_xc() (FunctionalsLibxc method) Functional (class in qimpy.dft.electrons.xc.functional) FunctionalsLibxc (class in qimpy.dft.electrons.xc.functional)

G

g (Patch attribute) G (RadialFunction attribute) gauge (Light attribute) Gbasis (Lattice attribute) Geometry (class in qimpy.dft.geometry) (class in qimpy.transport.geometry) geometry (System attribute) geometry_grad() (System method) get_acceleration() (Dynamics method) get_atomic_density() (Ions method) get_atomic_orbital_index() (Ions method) get_atomic_orbitals() (Ions method) get_block_slices() (in module qimpy.mpi) get_boundary() (QuadSet method) get_coeff() (in module qimpy.math.quintic_spline) get_comm() (ProcessGrid method) get_contactor() (AbInitio method) (FermiCircle method) (Material method) get_Eband() (Davidson method) get_fft_block_size() (Basis method) get_Gmax() (Grid method) get_gradient() (Basis method) get_gradient_operator() (Grid method) get_grid_shape() (Symmetries method) get_harmonics() (in module qimpy.math.spherical_harmonics) get_harmonics_and_prime() (in module qimpy.math.spherical_harmonics) get_harmonics_tilde() (in module qimpy.math.spherical_harmonics) get_harmonics_tilde_and_prime() (in module qimpy.math.spherical_harmonics) get_index() (PseudoQuantumNumbers method) get_ke() (Basis method) get_KE() (Dynamics method) get_ke_stress() (Basis method) get_libxc_functional_names() (in module qimpy.dft.electrons.xc.functional) get_masses() (Dynamics static method) get_mesh() (Grid method) get_mpi_block_size() (Basis method) get_observable_names() (AbInitio method) (FermiCircle method) (Material method)

get_observables() (AbInitio method) (FermiCircle method) (Material method) get_origin_index() (Field method) get_plane_distance() (WignerSeitz method) get_reflector() (AbInitio method) (FermiCircle method) (Material method) get_riemann_mask() (in module qimpy.transport.advect) get_spin_angle_transform() (PseudoQuantumNumbers method) get_stress() (Dynamics method) get_T() (Dynamics method) get_velocity() (Berendsen method) (Langevin method) (NoseHoover method) (NVE method) (ThermostatMethod method) GHOST_L (in module qimpy.transport.advect) GHOST_R (in module qimpy.transport.advect) Gmax (Pseudopotential attribute) (RadialFunction attribute) grad (Gradable attribute) (Lattice attribute) grad_phi (EMField attribute) Gradable (class in qimpy.algorithms) gradient (Minimize.Wolfe attribute) (MinimizeState attribute) gradient() (Field method) gradient_threshold (LinearSolve attribute) grid (Basis attribute) Grid (class in qimpy.grid) grid (Coulomb attribute) (Field attribute) (System attribute) grid_size (QuadSet attribute) grid_spacing (Geometry attribute) grid_start (SubQuadSet attribute) grid_stop (SubQuadSet attribute) grow_factor (Minimize.StepSize attribute)

H

H0 (PulseB attribute) hamiltonian() (Electrons method) has_apertures (QuadSet attribute) (SubQuadSet attribute) has_correlation (Functional attribute)

has_energy (Functional attribute) has_exchange (Functional attribute) has_kinetic (Functional attribute) hessian() (LinearSolve method) history (Dynamics attribute) (Relax attribute)

I

i_id (Symmetries attribute) i_inv (Symmetries attribute) i_iter (CheckpointContext attribute) i_iter_start (Dynamics attribute) (Minimize attribute) i_ljm (PseudoQuantumNumbers attribute) i_ljms (PseudoQuantumNumbers attribute) i_lm (PseudoQuantumNumbers attribute) i_proc (Grid attribute) (in module qimpy.rc) (ProcessGrid attribute) (TaskDivision attribute) i_reduced (Kmesh attribute) i_rf (PseudoQuantumNumbers attribute) i_start (TaskDivision attribute) i_step (TimeEvolution attribute) i_step_initial (TimeEvolution attribute) i_stop (TaskDivision attribute) i_sym (Kmesh attribute) Iallreduce_in_place (class in qimpy.mpi) ifft() (Grid method) iG (Basis attribute) init_threshold (CheFSI attribute) initial (Minimize.StepSize attribute) initialize() (Material method) initialize_fields() (AbInitio method) (FermiCircle method) (Material method) initialize_fixed_hamiltonian() (Electrons method) initialize_gradient() (Berendsen method) (Langevin method) (NoseHoover method) (NVE method) (ThermostatMethod method)

initialize_state() (in module qimpy.math.random) initialize_wavefunctions() (Electrons method) integral() (Field method) integrator (TimeEvolution attribute) Interpolator (class in qimpy.math.quintic_spline) InvalidInputException invert (Kmesh attribute) invGbasis (Lattice property) invGbasisT (Lattice property) invRbasis (Lattice property) invRbasisT (Lattice property) ion_width (Coulomb attribute) (Pseudopotential attribute) ions (Basis attribute) Ions (class in qimpy.dft.ions) ions (System attribute) is_complex (Field property) (FieldC property) (FieldG property) (FieldH property) (FieldR property) is_head (in module qimpy.rc) is_mine() (TaskDivision method) is_paw (Pseudopotential attribute) is_relativistic (Pseudopotential attribute) (PseudoQuantumNumbers attribute) is_split (Grid attribute) is_tilde (Field property) (FieldC property) (FieldG property) (FieldH property) (FieldR property) is_ultrasoft (Pseudopotential attribute) isotropic (Dynamics attribute)

J

j (PseudoQuantumNumbers attribute) j_beta (Pseudopotential attribute)

j_psi (Pseudopotential attribute) jl_by_xl() (in module qimpy.math.spherical_bessel)

K

k (Basis attribute) (Kpoints attribute) (Material attribute) k_division (Material attribute) K_gradient (MinimizeState attribute) K_kerker (SCF attribute) k_length (Kpath attribute) K_metric (SCF attribute) k_mine (Material attribute) KE (Dynamics attribute) ke_cutoff (Basis attribute) (Grid attribute)

ke_tf() (in module qimpy.dft.electrons.xc.lda) Kernel (class in qimpy.grid.coulomb) kernel (Coulomb attribute) key_cleanup() (in module qimpy.io.dict) kF (FermiCircle attribute) Kmesh (class in qimpy.lattice) Kpath (class in qimpy.lattice) kpoints (Basis attribute) Kpoints (class in qimpy.lattice) kpoints (Electrons attribute)

L

L (AbInitio attribute) l (PseudoQuantumNumbers attribute) (RadialFunction attribute) L_MAX (in module qimpy.math.spherical_harmonics) l_max (Pseudopotential attribute) (PseudoQuantumNumbers attribute) L_MAX_HLF (in module qimpy.math.spherical_harmonics) labeled_positions (Ions property) (Symmetries attribute) LabeledPositions (class in qimpy.symmetries) labels (Kpath attribute) Langevin (class in qimpy.dft.geometry.thermostat) langevin_gamma (Dynamics attribute) laplacian() (Field method) lattice (Basis attribute) Lattice (class in qimpy.lattice)

lattice (Ions attribute) (Symmetries attribute) (System attribute) latticeK (Relax attribute) LCAO (class in qimpy.dft.electrons) lcao (Electrons attribute) LIBXC_AVAILABLE (in module qimpy.dft.electrons.xc.functional) light (AbInitio attribute) Light (class in qimpy.transport.material.ab_initio) lindblad (AbInitio attribute) Lindblad (class in qimpy.transport.material.ab_initio) line_minimize (Minimize attribute) LinearSolve (class in qimpy.algorithms) load() (in module qimpy.io.yaml) log_config() (in module qimpy.io) Lowdin (class in qimpy.dft.ions) ls (PseudoQuantumNumbers attribute)

M

M (Fillings attribute) (Ions attribute) (MatrixArray attribute) m (PseudoQuantumNumbers attribute) M_constrain (Fillings attribute) main() (in module qimpy.dft) (in module qimpy.transport) MAP (Unit attribute) masses (Dynamics attribute) Material (class in qimpy.transport.material) material (Geometry attribute) matmul() (Wavefunction method) MatrixArray (class in qimpy.algorithms) max() (in module qimpy.mpi.globalreduce) max_dmu (RelaxationTime attribute) measure_observables() (Material method) member() (CheckpointPath method) merge() (in module qimpy.io.dict) method (Minimize attribute) metric() (Pulay method) (SCF method) min() (in module qimpy.mpi.globalreduce) mine (Basis attribute) Minimize (class in qimpy.algorithms) minimize() (Minimize method) Minimize.StepSize (class in qimpy.algorithms) Minimize.Wolfe (class in qimpy.algorithms) MinimizeState (class in qimpy.algorithms) minimum (Minimize.StepSize attribute) minmod() (in module qimpy.transport.advect) minus (Light attribute) minus_deg (Light attribute) mix_density (SCF attribute) mix_fraction (Pulay attribute) mix_fraction_mag (SCF attribute) mj (PseudoQuantumNumbers attribute) module qimpy qimpy.algorithms qimpy.dft qimpy.dft.electrons qimpy.dft.electrons.xc qimpy.dft.electrons.xc.functional qimpy.dft.electrons.xc.gga qimpy.dft.electrons.xc.lda qimpy.dft.electrons.xc.mgga qimpy.dft.export qimpy.dft.geometry qimpy.dft.geometry.thermostat qimpy.dft.ions qimpy.dft.ions.symbols qimpy.grid qimpy.grid.coulomb qimpy.io qimpy.io.dict qimpy.io.yaml qimpy.lattice qimpy.math qimpy.math.quintic_spline qimpy.math.random qimpy.math.spherical_bessel qimpy.math.spherical_harmonics qimpy.MPI qimpy.mpi qimpy.mpi.globalreduce qimpy.profiler qimpy.rc qimpy.symmetries qimpy.transport qimpy.transport.advect qimpy.transport.geometry qimpy.transport.material qimpy.transport.material.ab_initio

movable (Lattice attribute) move_scale (Lattice attribute) mpi_block_size (Basis attribute) mu (Fillings attribute) mu_constrain (Fillings attribute)

N

n (Basis attribute) (PseudoQuantumNumbers attribute) n_adjust (Minimize.StepSize attribute) n_atomic_orbitals() (Ions method) (Pseudopotential method) n_avg (Basis attribute) n_avg_weighted (Basis property) n_bands (Fillings attribute) (Material attribute) n_bands() (Wavefunction method) n_bands_extra (Fillings attribute) n_bands_min (Fillings attribute) n_check (ConvergenceCheck attribute) n_collate (TimeEvolution attribute) n_consecutive (Minimize attribute) (Pulay attribute) n_converge (Minimize attribute) n_core (Pseudopotential attribute) n_core_tilde (Ions attribute) n_densities (Electrons property) n_dim (Material attribute) n_each (TaskDivision attribute) n_each_custom (TaskDivisionCustom attribute) n_eig_steps (SCF attribute) n_electrons (Fillings attribute) n_electrons_neutral (Fillings attribute) N_GHOST (in module qimpy.transport.advect) n_history (Minimize attribute) (Pulay attribute) n_ideal (Basis property) n_ions (Ions attribute) n_ions_type (Ions attribute) n_iterations (Davidson attribute) (LinearSolve attribute) (Minimize attribute) (Pulay attribute) n_max (Basis attribute) n_min (Basis attribute) n_mine (TaskDivision attribute) n_orbital_projectors (Ions property) (Pseudopotential property) n_prev (TaskDivision attribute)

n_procs (Grid attribute) (in module qimpy.rc) (ProcessGrid attribute) (TaskDivision attribute) n_projectors (Ions property) (Pseudopotential property) n_replicas (Ions property) N_SIGMAS_PER_WIDTH (in module qimpy.grid.coulomb) n_spinor (Basis attribute) (Electrons attribute) n_spins (Basis attribute) (Electrons attribute) n_steps (Dynamics attribute) (TimeEvolution attribute) n_sym (Symmetries attribute) n_tilde (Electrons attribute) n_tot (Basis attribute) (PseudoQuantumNumbers attribute) (TaskDivision attribute) n_tot_s (PseudoQuantumNumbers attribute) n_types (Ions attribute) name (Energy attribute) (Functional attribute) (LinearSolve attribute) (Minimize attribute) (Pulay attribute) (StopWatch attribute) nDOF (Dynamics property) need_full_projectors (Electrons property) need_lap (XC attribute) need_sigma (XC attribute) need_tau (XC attribute) needs_lap (Functional attribute) needs_sigma (Functional attribute) needs_tau (Functional attribute) nk_mine (Material attribute) non_spinor (Wavefunction property) norm() (Field method) (Wavefunction method) NoseHoover (class in qimpy.dft.geometry.thermostat) ns (PseudoQuantumNumbers attribute) nv (RelaxationTime attribute) NVE (class in qimpy.dft.geometry.thermostat)

O

o (Field property) observable_names (AbInitio attribute) observables (AbInitio attribute) offset (Kmesh attribute) offset_grid_mine() (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method)

omega (Light attribute) (PulseB attribute) Optimizable (class in qimpy.algorithms) optimize() (Pulay method) ortho_matrix() (in module qimpy.math) orthonormalize() (Wavefunction method) overlap() (Wavefunction method) override() (CheckpointPath method)

P

P (AbInitio attribute) (Dynamics attribute) (Lindblad attribute) pack() (PackedHermitian method) PackedHermitian (class in qimpy.transport.material.ab_initio) pad_ghost() (FermiCircle method) pad_index (Basis attribute) pad_index_mine (Basis attribute) PadIndex (Basis attribute) ParameterGrid (class in qimpy.transport.geometry) parameters (ParameterGrid attribute) parse() (Unit static method) parse_svg() (in module qimpy.transport.geometry) Patch (class in qimpy.transport.geometry) patch_division (Geometry attribute) patches (Geometry attribute) PatchSet (class in qimpy.transport.geometry) path (CheckpointPath attribute) pauli_expectation() (PseudoQuantumNumbers method) periodic (Lattice attribute) plot_spline() (in module qimpy.transport.geometry) plus (Light attribute) plus_deg (Light attribute) plus_U (XC attribute) PlusU (class in qimpy.dft.electrons.xc) position_map (Symmetries attribute) positions (Ions attribute) (LabeledPositions attribute)

pqn_beta (Pseudopotential attribute) pqn_psi (Pseudopotential attribute) precondition() (Davidson method) (LinearSolve method) (Pulay method) (SCF method) prime_factorization() (in module qimpy.math) print_stats() (StopWatch class method) process_grid (System attribute) ProcessGrid (class in qimpy.mpi) prod() (in module qimpy.mpi.globalreduce) proj (Wavefunction property) proj_S_e (RelaxationTime attribute) proj_S_h (RelaxationTime attribute) provide_n_tasks() (ProcessGrid method) Pseudopotential (class in qimpy.dft.ions) pseudopotentials (Ions attribute) PseudoQuantumNumbers (class in qimpy.dft.ions) pseudovectors (LabeledPositions attribute) psi (Lowdin attribute) (Pseudopotential attribute) psi_OC (Lowdin attribute) psi_Opsi (Lowdin attribute) Pulay (class in qimpy.algorithms) pulay_data (Pseudopotential attribute) pulseB (AbInitio attribute) PulseB (class in qimpy.transport.material.ab_initio)

Q

Q (Ions attribute) q (Patch attribute) q_kappa (SCF attribute) q_kerker (SCF attribute) q_metric (SCF attribute) qimpy module qimpy.algorithms module qimpy.dft module qimpy.dft.electrons module qimpy.dft.electrons.xc module qimpy.dft.electrons.xc.functional module qimpy.dft.electrons.xc.gga module qimpy.dft.electrons.xc.lda module qimpy.dft.electrons.xc.mgga module qimpy.dft.export module qimpy.dft.geometry module qimpy.dft.geometry.thermostat module qimpy.dft.ions module qimpy.dft.ions.symbols module qimpy.grid module qimpy.grid.coulomb module qimpy.io module qimpy.io.dict module

qimpy.io.yaml module qimpy.lattice module qimpy.math module qimpy.math.quintic_spline module qimpy.math.random module qimpy.math.spherical_bessel module qimpy.math.spherical_harmonics module qimpy.MPI module qimpy.mpi module qimpy.mpi.globalreduce module qimpy.profiler module qimpy.rc module qimpy.symmetries module qimpy.transport module qimpy.transport.advect module qimpy.transport.geometry module qimpy.transport.material module qimpy.transport.material.ab_initio module quad_index (SubQuadSet attribute) quad_set (Geometry attribute) quads (QuadSet attribute) QuadSet (class in qimpy.transport.geometry)

R

R (AbInitio attribute) r (Pseudopotential attribute) (RadialFunction attribute) r_c (FermiCircle attribute) RadialFunction (class in qimpy.math) radius (Coulomb attribute) rand() (in module qimpy.math.random) randn() (in module qimpy.math.random) randomize() (Field method) (Wavefunction method) randomize_selected() (Wavefunction method) Rbasis (Lattice attribute) read() (CheckpointPath method) (Field method) (Wavefunction method) read_band_scalars() (Fillings method) read_optional() (CheckpointPath method) read_scalars() (AbInitio method) read_slice() (Checkpoint method) read_slice_complex() (Checkpoint method) read_str() (CheckpointPath method) read_vectors() (AbInitio method) read_vectors_attr() (AbInitio method) real (Basis attribute) real_wavefunctions (Basis attribute) reduce_axes() (Symmetries static method) reduce_factor (Minimize.StepSize attribute) reduce_index() (WignerSeitz method) reduce_vector() (WignerSeitz method) reflectors (Patch attribute) relative() (CheckpointPath method) Relax (class in qimpy.dft.geometry) relaxation_time (AbInitio attribute) RelaxationTime (class in qimpy.transport.material.ab_initio) remove_atomic_projections() (Lowdin method) remove_units() (in module qimpy.io.dict) report() (Ions method) (Lattice method) (Minimize method) (Pulay method) (Relax method) (Symmetries method)

report_callback (Dynamics attribute) report_end() (in module qimpy.rc) requires_grad (Gradable property) (Lattice property) requires_grad_() (Gradable method) (Lattice method) residual (Pulay property) residual_threshold (Pulay attribute) restore_atomic_projections() (Lowdin method) rho (Geometry property) (Patch attribute) rho0 (Material attribute) rho_atom (Pseudopotential attribute) rho_dot() (AbInitio method) (FermiCircle method) (Geometry method) (Lindblad method) (Material method) (ParameterGrid method) (Patch method) (PatchSet method) rho_dot0 (Lindblad attribute) rho_fermi() (AbInitio method) rho_offset (Patch attribute) rho_shape (Patch attribute) rho_tilde (Ions attribute) riemann_masks (Patch attribute) rot (Symmetries attribute) rot_cart (Symmetries property) run() (Electrons method) (Geometry method) (System method) (TimeEvolution method)

S

S (AbInitio attribute) safe_step_size() (Minimize method) save_checkpoint() (Patch method) (TreeNode method) save_interval (TimeEvolution attribute) save_rho (Geometry attribute) save_wavefunction (Electrons attribute) scalars (LabeledPositions attribute) scale_factor (Functional attribute) (Lindblad attribute) SCF (class in qimpy.dft.electrons) scf (Electrons attribute) schrodingerV() (AbInitio method) seed (Dynamics attribute) select_division() (in module qimpy.transport.geometry) set_gpu_visibility() (in module qimpy) set_velocity() (Berendsen method) (Langevin method) (NoseHoover method) (NVE method) (ThermostatMethod method) shape (Grid attribute) (ParameterGrid attribute) (ProcessGrid attribute) shape_grid() (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method) shape_grid_mine() (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method) shapeG_mine (Grid attribute) shapeH (Grid attribute) shapeH_mine (Grid attribute) shapeR_mine (Grid attribute) should_update (Minimize.StepSize attribute) sigma (Fillings attribute) (Light attribute) size (Kmesh attribute) slices (Ions attribute) slope_minmod() (Advect method) smearing (Fillings attribute) (Light attribute)

solve() (LinearSolve method) specularity (FermiCircle attribute) spin_polarized (Electrons attribute) spinorial (Electrons attribute) (Wavefunction property) spline_length() (in module qimpy.transport.geometry) split0 (Grid attribute) split2 (Grid attribute) split2H (Grid attribute) split_bands() (Wavefunction method) split_basis() (Wavefunction method) stage (CheckpointContext attribute) stash (Geometry attribute) step() (Berendsen method) (Langevin method) (LCAO method) (Minimize method) (NoseHoover method) (NVE method) (Relax method) (ThermostatMethod method) step_size (Minimize attribute) stepper (Relax attribute) stop() (StopWatch method) StopWatch (class in qimpy.profiler) stopwatch() (in module qimpy.profiler) strain_rate (Lattice attribute) stress (Dynamics attribute) (Lattice property) stress() (Kernel method) stress0 (Dynamics attribute) sub_quad_set (Geometry attribute) subdivide() (in module qimpy.transport.geometry) SubQuadSet (class in qimpy.transport.geometry) sum() (in module qimpy.mpi.globalreduce) symbols (Ions attribute) Symmetries (class in qimpy.symmetries) symmetries (System attribute) symmetrize() (FieldH method) symmetrize_forces() (Symmetries method) symmetrize_lattice() (Symmetries method) symmetrize_matrix() (Symmetries method) symmetrize_positions() (Symmetries method) System (class in qimpy.dft) system (Dynamics attribute) (SCF attribute)

T

T (Dynamics attribute) t (TimeEvolution attribute) T0 (Dynamics attribute) t0 (Light attribute) t_damp_P (Dynamics attribute) t_damp_T (Dynamics attribute) t_start (StopWatch attribute) t_starts (PulseB attribute) t_stops (PulseB attribute) TaskDivision (class in qimpy.mpi) TaskDivisionCustom (class in qimpy.mpi) tau_e (RelaxationTime attribute) tau_eh (RelaxationTime attribute) tau_h (RelaxationTime attribute) tau_inv_ee (FermiCircle attribute) tau_inv_p (FermiCircle attribute) tau_recomb (RelaxationTime attribute) tau_s_e (RelaxationTime attribute) tau_s_h (RelaxationTime attribute) tau_tf() (LCAO method) tau_tilde (Electrons attribute) TensorList (class in qimpy.transport.geometry) thermal_velocities() (Dynamics method)

Thermostat (class in qimpy.dft.geometry.thermostat) thermostat (Dynamics attribute) thermostat_velocity (NoseHoover attribute) ThermostatMethod (class in qimpy.dft.geometry.thermostat) theta0 (FermiCircle attribute) threshold (ConvergenceCheck attribute) time_step() (TimeEvolution method) TimeEvolution (class in qimpy.transport) to() (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method) to_xc() (FunctionalsLibxc method) tolerance (Symmetries attribute) trans (Symmetries attribute) transform() (RadialFunction class method) translation_phase() (Ions method) Transport (class in qimpy.transport) transport_velocity (Material property) TreeNode (class in qimpy) TreeNode.ChildOptions (class in qimpy) types (Ions attribute)

U

U_values (PlusU attribute) unflatten() (in module qimpy.io.dict) Unit (class in qimpy.io) unpack() (PackedHermitian method) update() (Electrons method) (Fillings method) (Ions method) (Lattice method) (LCAO method) (Pseudopotential method)

update_density() (Electrons method) update_lattice_dependent() (Coulomb method) update_padded_velocities() (PatchSet method) update_potential() (Electrons method) update_stash() (Geometry method) use_cuda (in module qimpy.rc) use_inversion (Kmesh attribute)

V

v (Material attribute) V (Patch attribute) value (Default attribute) variable (Pulay property) (SCF property) variant_name (TreeNode attribute) vdot() (Field method) (MatrixArray method)

vectors (LabeledPositions attribute) Vedges (Patch attribute) velocities (Ions attribute) vertices (QuadSet attribute) vF (FermiCircle attribute) Vloc (Pseudopotential attribute) Vloc_tilde (Ions attribute) volume (Lattice attribute) Vpadded (Patch attribute)

W

w_sk (Basis attribute) w_spin (Electrons attribute) wait() (Waitable method) Waitable (class in qimpy.mpi) Waitless (class in qimpy.mpi) Wavefunction (class in qimpy.dft.electrons) weight2H (Grid property) whose() (TaskDivision method) (TaskDivisionCustom method) whose_each() (TaskDivision method) WignerSeitz (class in qimpy.lattice) within_circles() (in module qimpy.transport.geometry) within_circles_np() (in module qimpy.transport.geometry) wk (Basis attribute) (Kpoints attribute) (Material attribute) (Patch attribute)

wolfe (Minimize attribute) writable (Checkpoint attribute) write() (CheckpointPath method) (Field method) (Wavefunction method) write_band_scalars() (Fillings method) write_slice() (Checkpoint method) write_slice_complex() (Checkpoint method) write_str() (CheckpointPath method) write_x3d() (WignerSeitz method) ws_boundary_distance() (WignerSeitz method) ws_plane_count() (WignerSeitz method)

X

x_pbe() (in module qimpy.dft.electrons.xc.gga) x_slater() (in module qimpy.dft.electrons.xc.lda) x_tpss() (in module qimpy.dft.electrons.xc.mgga)

XC (class in qimpy.dft.electrons.xc) xc (Electrons attribute) xc_teter() (in module qimpy.dft.electrons.xc.lda)

Z

Z (Ions attribute) (Pseudopotential attribute) Z_tot (Ions attribute)

zeemanH() (AbInitio method) zeros_like() (Field method) (Wavefunction method)