Index

_

__init__() (Basis method) (Berendsen method) (BGW method) (BufferView method) (Checkpoint method) (CheFSI method) (ConvergenceCheck method) (Coulomb method) (CpContext method) (CpPath method) (Davidson method) (Dynamics method) (Electrons method) (Energy method) (Export method) (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method) (FieldSymmetrizer method) (Fillings method) (Fixed method) (Functional method), [1], [2] (FunctionalsLibxc method) (Geometry method), [1] (Gradable method) (Gradient method) (Grid method) (Iallreduce_in_place method) (Interpolator method) (Ions method) (Kmesh method) (Kpath method) (Kpoints method) (Langevin method) (Lattice method) (LCAO method) (Lowdin method) (Material method) (MatrixArray method) (Minimize method) (MinimizeState method) (NoseHoover method) (NVE method) (Optimizable method) (ProcessGrid method) (Protocol method) (Pseudopotential method) (PseudoQuantumNumbers method) (Pulay method) (RadialFunction method) (Relax method) (SCF method) (SpinInterpolate1 method), [1] (SpinInterpolate2 method) (SpinInterpolate3 method), [1] (SpinPolarized method), [1] (SpinScaled method) (SpinUnpolarized method), [1] (StopWatch method) (Symmetries method) (System method) (TaskDivision method) (TaskDivisionCustom method) (TextIO method) (Thermostat method) (ThermostatMethod method) (Transport method), [1] (TreeNode method) (Unit method), [1], [2], [3] (Waitable method) (Waitless method) (Wavefunction method) (XC method)

A

abs_squared() (in module qimpy.utils) accum_norm_() (in module qimpy.utils) accum_prod_() (in module qimpy.utils) accumulate_geometry_grad() (Electrons method) (Ions method) add_() (Field method) add_child() (TreeNode method) add_child_one_of() (TreeNode method) all() (in module qimpy.utils.globalreduce)

allreduce_in_place() (Basis method) analyze() (Lowdin method) any() (in module qimpy.utils.globalreduce) apply_gradient() (Basis method) apply_ke() (Basis method) apply_potential() (Basis method) atomic_number (Pseudopotential attribute) ATOMIC_NUMBERS (in module qimpy.ions.symbols) ATOMIC_WEIGHTS (in module qimpy.ions.symbols) attrs (CpPath property)

B

B (Fillings attribute) B0 (Dynamics attribute) band_division (Wavefunction attribute) band_ke() (Wavefunction method) band_norm() (Wavefunction method) band_spin() (Wavefunction method) barostat (Gradient attribute) barostat_velocity (NoseHoover attribute) Basis (class in qimpy.electrons)

basis (Electrons attribute) (Wavefunction attribute) Berendsen (class in qimpy.geometry.thermostat) beta (Ions attribute) (Pseudopotential attribute) beta_full (Ions attribute) beta_version (Ions attribute) BGW (class in qimpy.export) BufferView (class in qimpy.utils)

C

C (Electrons attribute) (Lowdin attribute) c_pbe() (in module qimpy.electrons.xc.gga) c_pw() (in module qimpy.electrons.xc.lda) c_pz() (in module qimpy.electrons.xc.lda) c_vwn() (in module qimpy.electrons.xc.lda) cat() (Wavefunction method) ceildiv() (in module qimpy.utils) 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) Checkpoint (class in qimpy.utils) checkpoint (CpPath attribute) checkpoint_in (System attribute) checkpoint_out (System attribute) CheFSI (class in qimpy.electrons) child_names (Material attribute) (Transport attribute), [1] (TreeNode attribute) cis() (in module qimpy.utils) clock() (in module qimpy.rc) clone() (Field method) (Wavefunction method) close() (Checkpoint method) coeff (Lowdin attribute) (Wavefunction attribute) collect_density() (Basis method) comm (Basis attribute) (Dynamics attribute) (Electrons attribute) (Grid attribute) (in module qimpy.rc) (Kpath attribute) (Kpoints 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_wait_current() (in module qimpy.rc) compute_stress (Lattice attribute) constrain() (Minimize method) (Wavefunction method) converge_on (Minimize attribute) ConvergenceCheck (class in qimpy.utils) convert() (Unit static method), [1], [2], [3] convolve() (Field method) Coulomb (class in qimpy.grid) coulomb (System attribute) CpContext (class in qimpy.utils) CpPath (class in qimpy.utils) cpu (in module qimpy.rc) cpu_count() (in module qimpy.rc) 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.utils) data (Field attribute) (FieldC attribute) (FieldG attribute) (FieldH attribute) (FieldR attribute) dataclass() (in module qimpy.electrons.xc.functional) Davidson (class in qimpy.electrons) dE_drho_basis() (Pseudopotential method) 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)

divergence() (Field method) division (Basis attribute) (Kpath attribute) (Kpoints attribute) dot() (Field method) (Wavefunction method) dot_O() (Wavefunction method) dr (Pseudopotential attribute) (RadialFunction attribute) drag_wavefunctions (Dynamics attribute) (Fixed attribute) (Relax attribute) dt (Dynamics attribute) dtype() (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method) dump() (in module qimpy.utils.yaml) dV (Grid property) Dynamics (class in qimpy.geometry)

E

edges (Geometry attribute) eig (Electrons attribute) eig_psi (Pseudopotential attribute) eig_threshold (Davidson attribute) (SCF attribute) eighg() (in module qimpy.utils) Electrons (class in qimpy.electrons) electrons (Davidson attribute) (System attribute) element (Pseudopotential attribute) 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) ewald() (Coulomb method) expand_matrix() (PseudoQuantumNumbers method) Export (class in qimpy.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_tilde (RadialFunction attribute) f_tilde_coeff (RadialFunction attribute) fft() (Grid method) fft_block_size (Basis attribute) fft_index (Basis attribute) fft_suitable() (in module qimpy.utils) 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.symmetries) filename (BGW attribute) filename_move (Checkpoint attribute) Fillings (class in qimpy.electrons) fillings (Electrons attribute) filter_order (CheFSI attribute) find() (Symmetries static method)

find_identity() (Symmetries static method) find_inversion() (Symmetries static method) finite_difference_test() (Minimize method) Fixed (class in qimpy.geometry) fixed_H (Electrons attribute) flatten() (in module qimpy.utils.dict) fmt() (in module qimpy.utils) forces (Ions property) format() (Unit method), [1], [2], [3] format_array() (in module qimpy.ions.spherical_harmonics_generate) forward() (SpinInterpolate1 method), [1] (SpinInterpolate2 method) (SpinInterpolate3 method), [1] (SpinPolarized method), [1] (SpinScaled method) (SpinUnpolarized method), [1] fractional (Ions attribute) from_xc() (FunctionalsLibxc method) Functional (class in qimpy.electrons.xc.functional) (class in qimpy.electrons.xc.gga) (class in qimpy.electrons.xc.lda) FunctionalsLibxc (class in qimpy.electrons.xc.functional)

G

G (RadialFunction attribute) Gbasis (Lattice attribute) generate_harmonic_coefficients() (in module qimpy.ions.spherical_harmonics_generate) Geometry (class in qimpy.geometry) (class in qimpy.transport) 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.utils) get_coeff() (in module qimpy.ions.quintic_spline) get_comm() (ProcessGrid method) get_e_slater() (in module qimpy.electrons.xc.gga) 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.ions.spherical_harmonics) get_harmonics_and_prime() (in module qimpy.ions.spherical_harmonics) get_harmonics_ref() (in module qimpy.ions.spherical_harmonics_generate) get_harmonics_tilde() (in module qimpy.ions.spherical_harmonics) get_harmonics_tilde_and_prime() (in module qimpy.ions.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.electrons.xc.functional) get_lm() (in module qimpy.ions.spherical_harmonics_generate) get_masses() (Dynamics static method) get_mesh() (Grid method) get_mpi_block_size() (Basis method)

get_origin_index() (Field method) get_rs() (in module qimpy.electrons.xc.gga) (in module qimpy.electrons.xc.lda) get_spin_angle_transform() (PseudoQuantumNumbers method) get_spin_interp() (in module qimpy.electrons.xc.lda) get_stress() (Dynamics method) get_T() (Dynamics method) get_velocity() (Berendsen method) (Langevin method) (NoseHoover method) (NVE method) (ThermostatMethod method) Gmax (Pseudopotential attribute) (RadialFunction attribute) grad (FieldC attribute) (FieldG attribute) (FieldH attribute) (FieldR attribute) (Gradable attribute) (Lattice attribute) Gradable (class in qimpy.utils) Gradient (class in qimpy.geometry.thermostat) gradient (Minimize.Wolfe attribute) (MinimizeState attribute) gradient() (Field method) grid (Basis attribute) Grid (class in qimpy.grid) grid (Coulomb attribute) (Field attribute) (FieldC attribute) (FieldG attribute) (FieldH attribute) (FieldR attribute) (System attribute) grow_factor (Minimize.StepSize attribute)

H

hamiltonian() (Electrons method) has_correlation (Functional attribute), [1], [2] has_energy (Functional attribute), [1], [2] has_exchange (Functional attribute), [1], [2]

has_kinetic (Functional attribute), [1], [2] history (Dynamics attribute) (Fixed attribute) (Relax attribute)

I

i_id (Symmetries attribute) i_inv (Symmetries attribute) i_iter (CpContext 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_stop (TaskDivision attribute) i_sym (Kmesh attribute) Iallreduce_in_place (class in qimpy.utils) ifft() (Grid method) iG (Basis attribute) (Coulomb attribute) init() (in module qimpy.rc) init_threshold (CheFSI attribute) initial (Minimize.StepSize attribute) initialize_fixed_hamiltonian() (Electrons method) initialize_gradient() (Berendsen method) (Langevin method) (NoseHoover method) (NVE method) (ThermostatMethod method) initialize_wavefunctions() (Electrons method) integral() (Field method)

Interpolator (class in qimpy.ions.quintic_spline) invert (Kmesh attribute) invGbasis (Lattice property) invGbasisT (Lattice property) invRbasis (Lattice property) invRbasisT (Lattice property) ion_map (Symmetries attribute) ion_width (Coulomb attribute) (Pseudopotential attribute) ions (Basis attribute) Ions (class in qimpy.ions) ions (Gradient attribute) (Symmetries attribute) (System attribute) iR (Coulomb 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) isotropic (Dynamics attribute)

J

j (PseudoQuantumNumbers attribute) j_beta (Pseudopotential attribute)

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

K

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

ke_tf() (in module qimpy.electrons.xc.lda) key_cleanup() (in module qimpy.utils.dict) Kmesh (class in qimpy.electrons) Kpath (class in qimpy.electrons) kpoints (Basis attribute) Kpoints (class in qimpy.electrons) kpoints (Electrons attribute)

L

l (PseudoQuantumNumbers attribute) (RadialFunction attribute) L_MAX (in module qimpy.ions.spherical_harmonics) l_max (Pseudopotential attribute) (PseudoQuantumNumbers attribute) L_MAX_HLF (in module qimpy.ions.spherical_harmonics) Langevin (class in qimpy.geometry.thermostat) langevin_gamma (Dynamics attribute) laplacian() (Field method) lattice (Basis attribute) Lattice (class in qimpy.lattice) lattice (Gradient attribute) (Ions attribute) (Symmetries attribute) (System attribute)

latticeK (Fixed attribute) (Relax attribute) LCAO (class in qimpy.electrons) lcao (Electrons attribute) LIBXC_AVAILABLE (in module qimpy.electrons.xc.functional) line_minimize (Minimize attribute) load() (in module qimpy.utils.yaml) log (in module qimpy) log_config() (in module qimpy.utils) Lowdin (class in qimpy.ions) ls (PseudoQuantumNumbers attribute)

M

M (Fillings attribute) (Ions attribute) (MatrixArray attribute) m (PseudoQuantumNumbers attribute) M_constrain (Fillings attribute) main() (in module qimpy.interfaces.xsf) (in module qimpy.ions.spherical_harmonics_generate) (in module qimpy.transport) (in module qimpy.transport.run) MAP (Unit attribute), [1], [2], [3] masses (Dynamics attribute) Material (class in qimpy.transport) matmul() (Wavefunction method) MatrixArray (class in qimpy.utils) max() (in module qimpy.utils.globalreduce) member() (CpPath method) merge() (in module qimpy.utils.dict) method (Minimize attribute) metric() (Pulay method) (SCF method) min() (in module qimpy.utils.globalreduce) mine (Basis attribute) Minimize (class in qimpy.utils) minimize() (Minimize method) Minimize.StepSize (class in qimpy.utils) Minimize.Wolfe (class in qimpy.utils) MinimizeState (class in qimpy.utils) minimum (Minimize.StepSize attribute) mix_density (SCF attribute) mix_fraction (Pulay attribute) mix_fraction_mag (SCF attribute) mj (PseudoQuantumNumbers attribute) module qimpy qimpy.electrons qimpy.electrons.xc qimpy.electrons.xc.functional qimpy.electrons.xc.gga qimpy.electrons.xc.lda qimpy.export qimpy.geometry qimpy.geometry.thermostat qimpy.grid qimpy.interfaces qimpy.interfaces.xsf qimpy.ions qimpy.ions.quintic_spline qimpy.ions.spherical_bessel qimpy.ions.spherical_harmonics qimpy.ions.spherical_harmonics_generate qimpy.ions.symbols qimpy.lattice qimpy.rc qimpy.run qimpy.symmetries qimpy.transport qimpy.transport.advect qimpy.transport.collide qimpy.transport.run qimpy.utils qimpy.utils.dict qimpy.utils.globalreduce qimpy.utils.yaml

movable (Lattice attribute) move_scale (Lattice attribute) mpi_block_size (Basis attribute) mpi_type (in module qimpy.rc) 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) n_bands() (Wavefunction method) n_bands_extra (Fillings attribute) n_bands_min (Fillings attribute) n_check (ConvergenceCheck 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_each (TaskDivision attribute) n_each_custom (TaskDivisionCustom attribute) n_eig_steps (SCF attribute) n_electrons (Fillings attribute) n_history (Minimize attribute) (Pulay attribute) n_ideal (Basis property) n_ions (Ions attribute) n_ions_type (Ions attribute) n_iterations (Davidson 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) n_spinor (Basis attribute) (Electrons attribute) n_spins (Basis attribute) (Electrons attribute) n_steps (Dynamics 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 property) (Functional attribute), [1], [2] (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), [1], [2] needs_sigma (Functional attribute), [1], [2] needs_tau (Functional attribute), [1], [2] non_spinor (Wavefunction property) norm() (Field method) (Wavefunction method) NoseHoover (class in qimpy.geometry.thermostat) np_type (in module qimpy.rc) ns (PseudoQuantumNumbers attribute) NVE (class in qimpy.geometry.thermostat)

O

o (Field property) offset_grid_mine() (Field method) (FieldC method) (FieldG method) (FieldH method) (FieldR method)

Optimizable (class in qimpy.utils) optimize() (Pulay method) ortho_matrix() (in module qimpy.utils) orthonormalize() (Wavefunction method) output() (Electrons method) overlap() (Wavefunction method)

P

P (Dynamics attribute) pad_index (Basis attribute) pad_index_mine (Basis attribute) PadIndex (Basis attribute) parse() (Unit static method), [1], [2], [3] path (CpPath attribute) pauli_expectation() (PseudoQuantumNumbers method) plot() (Kpath method) positions (Ions attribute) pqn_beta (Pseudopotential attribute) pqn_psi (Pseudopotential attribute) precondition() (Davidson method) (Pulay method) (SCF method) prime_factorization() (in module qimpy.utils) print_dataset() (in module qimpy.interfaces.xsf) print_header() (in module qimpy.interfaces.xsf) print_lattice_vecs() (in module qimpy.interfaces.xsf)

print_positions() (in module qimpy.interfaces.xsf) print_stats() (StopWatch class method) process_grid (System attribute) ProcessGrid (class in qimpy.utils) prod() (in module qimpy.utils.globalreduce) proj (Wavefunction property) Protocol (class in qimpy.geometry.thermostat) provide_n_tasks() (ProcessGrid method) Pseudopotential (class in qimpy.ions) pseudopotentials (Ions attribute) PseudoQuantumNumbers (class in qimpy.ions) psi (Lowdin attribute) (Pseudopotential attribute) psi_OC (Lowdin attribute) psi_Opsi (Lowdin attribute) Pulay (class in qimpy.utils) pulay_data (Pseudopotential attribute) PW91_H0() (in module qimpy.electrons.xc.gga)

Q

Q (Ions attribute) q_kappa (SCF attribute) q_kerker (SCF attribute) q_metric (SCF attribute) qimpy module qimpy.electrons module qimpy.electrons.xc module qimpy.electrons.xc.functional module qimpy.electrons.xc.gga module qimpy.electrons.xc.lda module qimpy.export module qimpy.geometry module qimpy.geometry.thermostat module qimpy.grid module qimpy.interfaces module qimpy.interfaces.xsf module qimpy.ions module qimpy.ions.quintic_spline module

qimpy.ions.spherical_bessel module qimpy.ions.spherical_harmonics module qimpy.ions.spherical_harmonics_generate module qimpy.ions.symbols module qimpy.lattice module qimpy.rc module qimpy.run module qimpy.symmetries module qimpy.transport module qimpy.transport.advect module qimpy.transport.collide module qimpy.transport.run module qimpy.utils module qimpy.utils.dict module qimpy.utils.globalreduce module qimpy.utils.yaml module quads (Geometry attribute)

R

r (Pseudopotential attribute) (RadialFunction attribute) RadialFunction (class in qimpy.ions) randomize() (Wavefunction method) randomize_selected() (Wavefunction method) Rbasis (Lattice attribute) read() (CpPath method) (Field method) (Wavefunction method) read_band_scalars() (Fillings method) read_optional() (CpPath method) read_slice() (Checkpoint method) read_slice_complex() (Checkpoint method) read_upf() (Pseudopotential method) real (Basis attribute) real_wavefunctions (Basis attribute) reduce_axes() (Symmetries static method) reduce_factor (Minimize.StepSize attribute) relative() (CpPath method) Relax (class in qimpy.geometry) remove_atomic_projections() (Lowdin method) remove_units() (in module qimpy.utils.dict)

remove_units_list() (in module qimpy.utils.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_atom (Pseudopotential attribute) rho_tilde (Ions attribute) rot (Symmetries attribute) rot_cart (Symmetries property) run() (Electrons method) (Geometry method) (System method)

S

safe_step_size() (Minimize method) save_checkpoint() (TreeNode method) save_wavefunction (Electrons attribute) scale_factor (Functional attribute), [1], [2] SCF (class in qimpy.electrons) scf (Electrons attribute) second_order_step() (in module qimpy.geometry.thermostat) seed (Dynamics attribute) set_velocity() (Berendsen method) (Langevin method) (NoseHoover method) (NVE method) (ThermostatMethod method) shape (Grid 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 (Coulomb attribute) (Fillings attribute) size (Kmesh attribute) slices (Ions attribute) smearing (Fillings attribute) solve_banded() (in module qimpy.ions.quintic_spline) spin_polarized (Electrons attribute) SpinInterpolate1 (class in qimpy.electrons.xc.gga) (class in qimpy.electrons.xc.lda) SpinInterpolate2 (class in qimpy.electrons.xc.lda) SpinInterpolate3 (class in qimpy.electrons.xc.gga) (class in qimpy.electrons.xc.lda) spinorial (Electrons attribute) (Wavefunction property)

SpinPolarized (class in qimpy.electrons.xc.gga) (class in qimpy.electrons.xc.lda) SpinScaled (class in qimpy.electrons.xc.gga) SpinUnpolarized (class in qimpy.electrons.xc.gga) (class in qimpy.electrons.xc.lda) split0 (Grid attribute) split2 (Grid attribute) split2H (Grid attribute) split_bands() (Wavefunction method) split_basis() (Wavefunction method) stage (CpContext attribute) step() (Berendsen method) (Langevin method) (LCAO method) (Minimize method) (NoseHoover method) (NVE method) (Relax method) (ThermostatMethod method) step_size (Minimize attribute) stepper (Fixed attribute) (Relax attribute) stop() (StopWatch method) StopWatch (class in qimpy.utils) stopwatch() (in module qimpy.utils) strain_rate (Lattice attribute) stress (Dynamics attribute) (Lattice property) stress() (Coulomb method) stress0 (Dynamics attribute) sum() (in module qimpy.utils.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) system (Dynamics attribute) (SCF attribute)

T

T (Dynamics attribute) T0 (Dynamics attribute) t_damp_P (Dynamics attribute) t_damp_T (Dynamics attribute) t_start (in module qimpy.rc) (StopWatch attribute) TaskDivision (class in qimpy.utils) TaskDivisionCustom (class in qimpy.utils) tau_tilde (Electrons attribute) TextIO (class in qimpy.interfaces.xsf) thermal_velocities() (Dynamics method) Thermostat (class in qimpy.geometry.thermostat) thermostat (Dynamics attribute) (Gradient attribute) thermostat_velocity (NoseHoover attribute)

ThermostatMethod (class in qimpy.geometry.thermostat) threshold (ConvergenceCheck attribute) to() (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) (class in qimpy.transport.run) TreeNode (class in qimpy) TreeNode.ChildOptions (class in qimpy) types (Ions attribute)

U

unflatten() (in module qimpy.utils.dict) Unit (class in qimpy.geometry.thermostat) (class in qimpy.interfaces.xsf) (class in qimpy.utils) (class in qimpy.utils.dict) update() (Electrons method) (Fillings method) (Ions method) (Lattice method) (LCAO method) (Pseudopotential method)

update_density() (Electrons method) update_lattice_dependent() (Coulomb method) update_potential() (Electrons method) use_cuda (in module qimpy.rc)

V

variable (Pulay property) (SCF property) vdot() (Field method) (MatrixArray method)

velocities (Ions attribute) vertices (Geometry attribute) Vloc (Pseudopotential attribute) Vloc_tilde (Ions attribute) volume (Lattice attribute)

W

w_sk (Basis attribute) w_spin (Electrons attribute) wait() (Waitable method) Waitable (class in qimpy.utils) Waitless (class in qimpy.utils) Wavefunction (class in qimpy.electrons) weight2H (Grid property) whose() (TaskDivision method) (TaskDivisionCustom method) whose_each() (TaskDivision method) wk (Basis attribute) (Kpath attribute) (Kpoints attribute)

wolfe (Minimize attribute) writable (Checkpoint attribute) write() (CpPath method) (Field method) (Wavefunction method) write_band_scalars() (Fillings method) write_slice() (Checkpoint method) write_slice_complex() (Checkpoint method) write_xsf() (in module qimpy.interfaces.xsf)

X

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

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

Z

Z (Ions attribute) (Pseudopotential attribute)

Z_tot (Ions attribute) zeros_like() (Field method) (Wavefunction method)