Index

_

_Communicator (class in gpaw.mpi)

A

abort() (gpaw.mpi._Communicator method) abs_square() (gpaw.core.arrays.XArray method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) add() (gpaw.lfc.LocalizedFunctionsCollection method) add_charge_to() (gpaw.jellium.Jellium method) add_cwd_to_setup_paths() (in module gpaw.test.conftest) add_derivative() (gpaw.lfc.LocalizedFunctionsCollection method) add_hermitian_conjugate() (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) add_ked() (gpaw.core.arrays.XArray method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) add_soc() (gpaw.spinorbit.WaveFunction method) add_to() (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) add_to_density() (gpaw.lfc.BasisFunctions method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) add_to_density_from_k_point_with_occupation() (gpaw.old.wavefunctions.lcao.LCAOWaveFunctions method) add_to_diagonal() (gpaw.core.matrix.Matrix method) add_to_ked() (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) add_wannier_correction() (gpaw.calculator.GPAW method) Ag.11 Al all_data_on_rank_zero (gpaw.core.matrix.MatrixDistribution attribute) all_gather() (gpaw.mpi._Communicator method)

alltoallv() (gpaw.mpi._Communicator method) analyze() (gpaw.symmetry.Symmetry method) analyze_positions() (gpaw.new.symmetry.Symmetries method) apply() (gpaw.old.hamiltonian.Hamiltonian method) apply_pseudo_hamiltonian() (gpaw.old.wavefunctions.pw.PWWaveFunctions method) Ar array_shape() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) As as_complex_dtype() (in module gpaw.utilities) as_np() (in module gpaw.gpu) as_real_dtype() (in module gpaw.utilities) as_xp() (in module gpaw.gpu) ase_calculator() (gpaw.new.calculation.DFTCalculation method) ASECalculator (class in gpaw.new.ase_interface) atom_centered_functions() (gpaw.core.PWDesc method) (gpaw.core.UGDesc method) AtomArrays (class in gpaw.core.atom_arrays) AtomArraysLayout (class in gpaw.core.atom_arrays) AtomCenteredFunctions (class in gpaw.core.atom_centered_functions) atomdist (gpaw.core.atom_centered_functions.AtomCenteredFunctions property) AtomDistribution (class in gpaw.core.atom_arrays) AtomPartition (class in gpaw.utilities.partition) atoms (gpaw.new.ase_interface.ASECalculator property) (gpaw.new.rttddft.RTTDDFT property) attach() (gpaw.calculator.GPAW method) Au aual100() built-in function

B

B Ba band_structure() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) BandDescriptor (class in gpaw.old.band_descriptor) barrier() (gpaw.mpi._Communicator method) BasisFunctions (class in gpaw.lfc) BasisMaker (class in gpaw.atom.basis) bc (gpaw.core.matrix.MatrixDistribution attribute) Be BField (class in gpaw.bfield) Bi bloch_matrix() (gpaw.elph.ElectronPhononMatrix method) block_diag_multiply() (gpaw.core.atom_arrays.AtomArrays method)

blocks() (gpaw.core.UGDesc method) boundary_value() (gpaw.core.PWArray method) Br br (gpaw.core.matrix.MatrixDistribution attribute) broadcast() (gpaw.mpi._Communicator method) broadcast_array() (in module gpaw.mpi) broadcast_exception() (in module gpaw.mpi) build() (gpaw.new.extensions.Extension method) build_hamiltonian() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) built-in function aual100() bytecount() (gpaw.old.grid_descriptor.GridDescriptor method) BZPoints (class in gpaw.new.brillouin) BZWaveFunctions (class in gpaw.spinorbit)

C

C Ca calculate() (gpaw.calculator.GPAW method) (gpaw.cdft.cdft.CDFT method) (gpaw.elph.ResonantRamanCalculator method) (gpaw.hybrids.NonSelfConsistentHybridXCCalculator method) (gpaw.lrtddft2.LrTDDFT2 method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.pot_calc.PotentialCalculator method) (gpaw.occupations.OccupationNumberCalculator method) (gpaw.response.g0w0.G0W0 method) (gpaw.xc.functional.XCFunctional method) calculate_atomic_density_matrices() (gpaw.old.wavefunctions.base.WaveFunctions method) calculate_atomic_density_matrices_with_occupation() (gpaw.old.wavefunctions.base.WaveFunctions method) (gpaw.old.wavefunctions.lcao.LCAOWaveFunctions method) calculate_band_energy() (gpaw.spinorbit.BZWaveFunctions method) calculate_charges() (gpaw.new.pot_calc.PotentialCalculator method) calculate_compensation_charge_coefficients() (gpaw.new.density.Density method) calculate_density_contribution() (gpaw.old.wavefunctions.base.WaveFunctions method) calculate_dipole() (gpaw.new.calculation.DFTCalculation method) calculate_dipole_moment() (gpaw.new.density.Density method) (gpaw.old.grid_descriptor.GridDescriptor method) calculate_energy() (gpaw.new.calculation.DFTCalculation method) calculate_exchange_parameters() (in module gpaw.response.mft) calculate_force_contribution() (gpaw.lfc.BasisFunctions method) calculate_forces() (gpaw.new.calculation.DFTCalculation method) (in module gpaw.old.forces) calculate_gradient() (gpaw.elph.Supercell class method) calculate_kinetic_energy() (gpaw.new.ibzwfs.IBZWaveFunctions method) calculate_kinetic_energy_directly() (gpaw.old.hamiltonian.Hamiltonian method) calculate_kinetic_energy_using_kin_en_matrix() (gpaw.old.hamiltonian.Hamiltonian method) calculate_magnetic_moments() (gpaw.new.density.Density method) calculate_numerical_forces() (gpaw.calculator.GPAW method) calculate_numerical_stress() (gpaw.calculator.GPAW method) calculate_occs() (gpaw.new.ibzwfs.IBZWaveFunctions method) calculate_one_kpt() (gpaw.hybrids.NonSelfConsistentHybridXCCalculator method) calculate_orbital_magnetic_moments() (gpaw.new.density.Density method) calculate_pair_site_magnetization() (in module gpaw.response.mft) calculate_pair_site_zeeman_energy() (in module gpaw.response.mft) calculate_potential_matrices() (gpaw.lfc.BasisFunctions method) calculate_potential_matrix() (gpaw.lfc.BasisFunctions method) calculate_potential_matrix_derivative() (gpaw.lfc.BasisFunctions method) calculate_projector_overlaps() (gpaw.setup.Setup method) calculate_properties() (gpaw.calculator.GPAW method) calculate_property() (gpaw.new.ase_interface.ASECalculator method) calculate_pseudo_density() (gpaw.old.density.Density method) calculate_pseudo_potential() (gpaw.new.pot_calc.PotentialCalculator method) calculate_raman_intensity() (gpaw.elph.RamanData method) calculate_raman_spectrum() (gpaw.elph.RamanData method) calculate_raman_tensor() (gpaw.elph.ResonantRamanCalculator method) calculate_residuals() (gpaw.old.eigensolvers.eigensolver.Eigensolver method) calculate_response() (gpaw.lrtddft2.LrTDDFT2 method) calculate_single_particle_site_magnetization() (in module gpaw.response.mft) calculate_single_particle_site_zeeman_energy() (in module gpaw.response.mft) calculate_site_magnetization() (in module gpaw.response.site_data) calculate_site_zeeman_energy() (in module gpaw.response.site_data) calculate_stress() (gpaw.new.calculation.DFTCalculation method) calculate_supercell_matrix() (gpaw.elph.Supercell method) calculate_without_orbitals() (gpaw.new.pot_calc.PotentialCalculator method) calculation_required() (gpaw.new.ase_interface.ASECalculator method) call_observers() (gpaw.calculator.GPAW method) canonical_transformation() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) Cd CDFT (class in gpaw.cdft.cdft) Ce

change() (gpaw.new.calculation.DFTCalculation method) change_mode() (gpaw.new.calculation.DFTCalculation method) charge (gpaw.new.extensions.Extension attribute) (gpaw.new.pot_calc.PotentialCalculator property) charged_defect_corrections (class in gpaw.defects.electrostatics) check() (gpaw.symmetry.Symmetry method) check_atoms() (gpaw.point_groups.SymmetryChecker method) check_band() (gpaw.point_groups.SymmetryChecker method) check_calculation() (gpaw.point_groups.SymmetryChecker method) check_fft_size() (in module gpaw.fftw) check_function() (gpaw.point_groups.SymmetryChecker method) check_grid() (gpaw.new.symmetry.Symmetries method) (gpaw.symmetry.Symmetry method) check_one_symmetry() (gpaw.symmetry.Symmetry method) check_positions() (gpaw.new.symmetry.Symmetries method) check_state() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) Cl CLI Co coarsen() (gpaw.old.grid_descriptor.GridDescriptor method) collect() (gpaw.old.band_descriptor.BandDescriptor method) (gpaw.old.grid_descriptor.GridDescriptor method) (gpaw.old.kpt_descriptor.KPointDescriptor method) (gpaw.old.projections.Projections method) collect_array() (gpaw.old.wavefunctions.base.WaveFunctions method) collect_auxiliary() (gpaw.old.wavefunctions.base.WaveFunctions method) collect_bands() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) collect_bands_and_domain() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) collect_projections() (gpaw.old.wavefunctions.base.WaveFunctions method) columns (gpaw.core.matrix.MatrixDistribution attribute) comm (gpaw.core.matrix.MatrixDistribution attribute) command line interface compare() (gpaw.mpi._Communicator method) complex_conjugate() (gpaw.core.matrix.Matrix method) ConstantElectricField (class in gpaw.external) construct_density() (gpaw.lfc.BasisFunctions method) converge() (gpaw.new.calculation.DFTCalculation method) converge_wave_functions() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) convert_tensor() (in module gpaw.zero_field_splitting) coords() (gpaw.old.grid_descriptor.GridDescriptor method) copy() (gpaw.core.arrays.XArray method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.matrix.Matrix method) (gpaw.core.PWArray method) (gpaw.new.potential.Potential method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) (gpaw.old.kpt_descriptor.KPointDescriptor method) Cr.14 create() (gpaw.new.ibzwfs.IBZWaveFunctions class method) create_k_points() (gpaw.old.kpt_descriptor.KPointDescriptor method) create_laplace() (gpaw.poisson.FDPoissonSolver method) create_new_calculation() (gpaw.new.ase_interface.ASECalculator method) create_new_calculation_from_old() (gpaw.new.ase_interface.ASECalculator method) create_occ_calc() (in module gpaw.occupations) create_plans() (in module gpaw.fftw) create_poisson_solver() (gpaw.new.extensions.Extension method) create_td_algorithm() (in module gpaw.new.rttddft.td_algorithm) create_work_buffer() (gpaw.core.arrays.XArray method) Cs Cu cupy (in module gpaw.gpu) cupy_is_fake (in module gpaw.gpu) cupyx (in module gpaw.gpu) cut() (gpaw.core.PWDesc method)

D

default_parameters (gpaw.calculator.GPAW attribute) deltaH() (gpaw.new.potential.Potential method) densities() (gpaw.new.calculation.DFTCalculation method) Density (class in gpaw.convergence_criteria) (class in gpaw.new.density) (class in gpaw.old.density) density (gpaw.new.ase_interface.ASECalculator property) DensityMatrix (class in gpaw.lcaotddft.densitymatrix) derivative() (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.lfc.LocalizedFunctionsCollection method) desc (gpaw.core.arrays.XArray attribute) (gpaw.core.matrix.MatrixDistribution attribute) dft (gpaw.new.ase_interface.ASECalculator property) DFT() (in module gpaw.dft) DFT+U dft_calculation() (gpaw.dft.Parameters method) dft_component_builder() (gpaw.dft.Parameters method) dft_info() (gpaw.dft.Parameters method)

DFTCalculation (class in gpaw.new.calculation) DFTState (class in gpaw.new.calculation) diagonalize_full_hamiltonian() (gpaw.new.ase_interface.ASECalculator method) DielectricFunction (class in gpaw.response.df) dipole_matrix_elements() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) (in module gpaw.utilities.dipole) dipole_matrix_elements_from_calc() (in module gpaw.utilities.dipole) dipole_moment() (gpaw.old.grid_descriptor.GridDescriptor method) DipoleMomentWriter (class in gpaw.lcaotddft.dipolemomentwriter) (class in gpaw.tddft) discard_results_on_any_change (gpaw.calculator.GPAW attribute) DisplacementRunner (class in gpaw.elph) distribute() (gpaw.old.band_descriptor.BandDescriptor method) (gpaw.old.grid_descriptor.GridDescriptor method) dos() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) DOSCalculator (class in gpaw.dos) Dy

E

ECNAlgorithm (class in gpaw.new.rttddft.td_algorithm) Eigensolver (class in gpaw.old.eigensolvers.eigensolver) Eigenstates (class in gpaw.convergence_criteria) eigenvalues() (gpaw.new.ase_interface.ASECalculator method) (gpaw.spinorbit.BZWaveFunctions method) eigenvectors() (gpaw.spinorbit.BZWaveFunctions method) eigh() (gpaw.core.matrix.Matrix method) eigh_serial() (gpaw.core.matrix.MatrixDistribution method) eighl() (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) eikr() (gpaw.core.UGDesc method) ekin() (in module gpaw.utilities.ekin) ekin_max() (gpaw.core.UGDesc method) ElectronPhononMatrix (class in gpaw.elph) electrostatic_potential() (gpaw.new.calculation.DFTCalculation method) ElectrostaticCorrections (class in gpaw.defects.electrostatics) elf() (in module gpaw.elf) elf_from_dft_calculation() (in module gpaw.elf) embed() (gpaw.calculator.GPAW method) Empty (class in gpaw.core.plane_waves) empty() (gpaw.core.atom_arrays.AtomArraysLayout method) (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.core.PWDesc method) (gpaw.core.UGDesc method) (gpaw.old.band_descriptor.BandDescriptor method) (gpaw.old.grid_descriptor.GridDescriptor method) (in module gpaw.fftw)

Energy (class in gpaw.convergence_criteria) environment variable GPAW_CPUPY GPAW_DEBUG, [1] GPAW_MPI_OPTIONS, [1] GPAW_SETUP_PATH, [1], [2], [3], [4], [5], [6] GPAW_USE_GPUS python:PYTHON_COLORS PYTHONPATH Er estimate_memory() (gpaw.calculator.GPAW method) Eu Extension (class in gpaw.new.extensions) ExtensionInput (class in gpaw.dft) ExternalPotential (class in gpaw.external)

F

F FD (class in gpaw.dft) FDPoissonSolver (class in gpaw.poisson) FDWaveFunctions (class in gpaw.old.wavefunctions.fd) Fe fermi_dirac() (in module gpaw.occupations) fermi_level (gpaw.new.ibzwfs.IBZWaveFunctions property) fft() (gpaw.core.UGArray method) (gpaw.fftw.NumpyFFTPlans method) fft_plans() (gpaw.core.UGDesc method) fft_restrict() (gpaw.core.UGArray method) FFTPlan (class in gpaw.fftw) FFTPlans (class in gpaw.fftw) FFTWPlan (class in gpaw.fftw) find_center() (gpaw.old.grid_descriptor.GridDescriptor method) find_ibzkpt() (gpaw.old.kpt_descriptor.KPointDescriptor method) find_k_plus_q() (gpaw.old.kpt_descriptor.KPointDescriptor method) find_lattice_symmetry() (gpaw.symmetry.Symmetry method) findpeak() (in module gpaw.test) fixed_density() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) FixedOccupationNumbers (class in gpaw.occupations) flat() (gpaw.core.arrays.XArray method) force_contribution() (gpaw.new.extensions.Extension method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) Forces (class in gpaw.convergence_criteria)

forces() (gpaw.new.ibzwfs.IBZWaveFunctions method) FrequencyDescriptor (class in gpaw.response.frequencies) FrequencyGridDescriptor (class in gpaw.response.frequencies) from_array_or_dict() (gpaw.response.frequencies.FrequencyDescriptor static method) from_atom_indices() (gpaw.core.atom_arrays.AtomDistribution class method) from_atoms() (gpaw.new.symmetry.Symmetries class method) from_calculator() (gpaw.dos.DOSCalculator class method) from_cell() (gpaw.new.symmetry.Symmetries class method) from_cell_and_atoms() (gpaw.new.symmetry.Symmetries class method) from_cell_and_atoms_spglib() (gpaw.new.symmetry.Symmetries class method) from_cell_and_grid_spacing() (gpaw.core.UGDesc class method) from_data() (gpaw.core.PWDesc method) (gpaw.core.UGDesc method) (gpaw.spline.Spline class method) from_data_and_setups() (gpaw.new.density.Density class method) from_dft_calculation() (gpaw.hybrids.NonSelfConsistentHybridXCCalculator class method) (gpaw.new.rttddft.RTTDDFT class method) from_dft_file() (gpaw.new.rttddft.RTTDDFT class method) from_file() (gpaw.new.rttddft.RTTDDFT class method) from_gpw_file() (gpaw.new.calculation.DFTCalculation class method) from_number_of_atoms() (gpaw.core.atom_arrays.AtomDistribution class method) from_parameters() (gpaw.new.calculation.DFTCalculation class method) from_rttddft_file() (gpaw.new.rttddft.RTTDDFT class method) from_superposition() (gpaw.new.density.Density class method) from_wfs() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions class method) fsbt() (in module gpaw.atom.radialgd) full_shape (gpaw.core.matrix.MatrixDistribution attribute)

G

G0W0 (class in gpaw.response.g0w0) Ga gather() (gpaw.core.arrays.XArray method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.atom_arrays.AtomDistribution method) (gpaw.core.matrix.Matrix method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) (gpaw.mpi._Communicator method) (gpaw.new.calculation.DFTCalculation method) (gpaw.new.density.Density method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.potential.Potential method) gather_all() (gpaw.core.PWArray method) gather_wave_function_coefficients() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) gathergather() (gpaw.core.arrays.XArray method) (gpaw.core.atom_arrays.AtomArrays method) gaunt() (in module gpaw.sphere.gaunt) gcd_c (gpaw.new.symmetry.Symmetries property) Gd Ge get() (gpaw.core.atom_arrays.AtomArrays method) get_all_eigs_and_occs() (gpaw.new.ibzwfs.IBZWaveFunctions method) get_all_electron_density() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.old.density.Density method) get_all_electron_ldos() (gpaw.calculator.GPAW method) get_all_electron_wave_function() (gpaw.new.ibzwfs.IBZWaveFunctions method) get_angular_momentum_number() (gpaw.spline.Spline method) get_atomic_density_matrices() (gpaw.spinorbit.BZWaveFunctions method) get_atomic_electrostatic_potentials() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_atoms() (gpaw.new.ase_interface.ASECalculator method) get_band_indices() (gpaw.old.band_descriptor.BandDescriptor method) get_band_ranks() (gpaw.old.band_descriptor.BandDescriptor method) get_boxes() (gpaw.old.grid_descriptor.GridDescriptor method) get_bz_k_points() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_bz_q_points() (gpaw.old.kpt_descriptor.KPointDescriptor method) get_bz_to_ibz_map() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_c_object() (gpaw.mpi._Communicator method) get_chi_tensor() (in module gpaw.nlopt.linear) get_correction() (gpaw.old.density.Density method) get_count() (gpaw.old.kpt_descriptor.KPointDescriptor method) get_cutoff() (gpaw.spline.Spline method) get_derivative_integrals() (gpaw.setup.Setup method) get_description() (gpaw.new.rttddft.td_algorithm.TDAlgorithm method) (gpaw.xc.functional.XCFunctional method) (gpaw.xc.gga.GGA method) (gpaw.xc.qna.QNA method) get_dielectric_function() (gpaw.response.df.DielectricFunction method) get_dipole_moment() (gpaw.new.ase_interface.ASECalculator method) get_dos() (gpaw.calculator.GPAW method) get_eels_spectrum() (gpaw.response.df.DielectricFunction method) get_effective_potential() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_efficient_fft_size() (in module gpaw.fftw) get_eigenvalues() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_eigs_and_occs() (gpaw.new.ibzwfs.IBZWaveFunctions method) get_electrostatic_corrections() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_electrostatic_potential() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.utilities.ps2ae.PS2AE method) get_energy() (gpaw.old.hamiltonian.Hamiltonian method) get_energy_contributions() (gpaw.new.extensions.Extension method) get_fermi_level() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_fermi_levels() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_floor_index() (gpaw.response.frequencies.NonLinearFrequencyDescriptor method) get_forces() (gpaw.new.ase_interface.ASECalculator method) get_grid_point_coordinates() (gpaw.old.grid_descriptor.GridDescriptor method) get_grid_point_distance_vectors() (gpaw.old.grid_descriptor.GridDescriptor method) get_homo_lumo() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.old.wavefunctions.base.WaveFunctions method) get_ibz_k_points() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_ibz_q_points() (gpaw.old.kpt_descriptor.KPointDescriptor method) get_index_range() (gpaw.response.frequencies.FrequencyGridDescriptor method) get_indices() (gpaw.old.kpt_descriptor.KPointDescriptor method) get_k_point_weights() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_lcao_dos() (gpaw.calculator.GPAW method) get_macroscopic_dielectric_constant() (gpaw.response.df.DielectricFunction method) get_magnetic_integrals() (gpaw.setup.Setup method) get_magnetic_moment() (gpaw.new.ase_interface.ASECalculator method) get_magnetic_moments() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_mask() (gpaw.jellium.Jellium method) (gpaw.jellium.JelliumSlab method) get_max_shape() (gpaw.new.ibzwfs.IBZWaveFunctions method) get_members() (gpaw.mpi._Communicator method) get_momentum_transitions() (in module gpaw.lcao.dipoletransition) get_nearest_grid_point() (gpaw.old.grid_descriptor.GridDescriptor method) get_non_collinear_magnetic_moment() (gpaw.new.ase_interface.ASECalculator method) get_non_collinear_magnetic_moments() (gpaw.new.ase_interface.ASECalculator method) get_nonselfconsistent_energies() (gpaw.new.ase_interface.ASECalculator method) get_normalized_table() (gpaw.point_groups.PointGroup method) get_number_of_bands() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_number_of_electrons() (gpaw.new.ase_interface.ASECalculator method) get_number_of_electrons_on_atoms() (gpaw.cdft.cdft.CDFT method) get_number_of_grid_points() (gpaw.new.ase_interface.ASECalculator method) get_number_of_iterations() (gpaw.new.ase_interface.ASECalculator method) get_number_of_spins() (gpaw.new.ase_interface.ASECalculator method) get_occupation_numbers() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_offset() (gpaw.old.kpt_descriptor.KPointDescriptor method) get_orbital_density_matrix() (gpaw.old.wavefunctions.base.WaveFunctions method) get_orbital_ldos() (gpaw.calculator.GPAW method) get_orbital_magnetic_moments() (gpaw.new.ase_interface.ASECalculator method) (gpaw.spinorbit.BZWaveFunctions method) get_polarizability() (gpaw.response.df.DielectricFunction method) get_potential_energy() (gpaw.new.ase_interface.ASECalculator method) get_projections() (gpaw.calculator.GPAW method) get_projector_numbers() (in module gpaw.dos) get_property() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_pseudo_density() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.utilities.ps2ae.PS2AE method) get_pseudo_density_corrections() (gpaw.calculator.GPAW method) get_pseudo_valence_density() (gpaw.calculator.GPAW method) get_pseudo_wave_function() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method)

get_rank_and_index() (gpaw.old.kpt_descriptor.KPointDescriptor method) get_reference_energy() (gpaw.new.ase_interface.ASECalculator method) get_shg() (in module gpaw.nlopt.shg) get_shift() (in module gpaw.nlopt.shift) get_site_radii_range() (in module gpaw.response.site_data) get_slice() (gpaw.old.band_descriptor.BandDescriptor method) get_spectrum() (gpaw.lrtddft2.LrTDDFT2 method) get_spin_contamination() (gpaw.old.density.Density method) get_spin_polarized() (gpaw.calculator.GPAW method) get_state() (gpaw.new.calculation.DFTCalculation method) get_stress() (gpaw.new.ase_interface.ASECalculator method) get_stresses() (gpaw.calculator.GPAW method) get_transform_wavefunction_index() (gpaw.old.kpt_descriptor.KPointDescriptor method) get_transition_contributions() (gpaw.lrtddft2.LrTDDFT2 method) get_transitions() (gpaw.lrtddft2.LrTDDFT2 method) get_vacuum_level() (gpaw.new.potential.Potential method) get_value_and_derivative() (gpaw.spline.Spline method) get_wannier_integrals() (gpaw.calculator.GPAW method) get_wannier_localization_matrix() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) get_wave_function() (gpaw.utilities.ps2ae.PS2AE method) get_wave_function_array() (gpaw.old.wavefunctions.base.WaveFunctions method) (gpaw.old.wavefunctions.pw.PWWaveFunctions method) get_wfs_on_master() (gpaw.new.ibzwfs.IBZWaveFunctions method) get_wigner_seitz_densities() (gpaw.calculator.GPAW method) get_wigner_seitz_ldos() (gpaw.calculator.GPAW method) get_workfunctions() (gpaw.old.hamiltonian.Hamiltonian method) get_xc_difference() (gpaw.new.ase_interface.ASECalculator method) (gpaw.old.hamiltonian.Hamiltonian method) get_xc_functional() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) GGA (class in gpaw.xc.gga) global_index() (gpaw.old.band_descriptor.BandDescriptor method) global_shape() (gpaw.core.PWDesc method) (gpaw.core.UGDesc method) gpaw GPAW (class in gpaw.calculator) GPAW() (in module gpaw.dft) gpaw.ase_plugin module gpaw.berryphase module gpaw.calculator module gpaw.cdft module gpaw.core module gpaw.core.matrix module gpaw.doctools.aamath module gpaw.dos module gpaw.elf module gpaw.external module gpaw.fftw module gpaw.gpu module gpaw.gpu.cpupy module gpaw.gpu.cpupyx module gpaw.hyperfine module gpaw.lcao.scissors module gpaw.new.rttddft module gpaw.new.rttddft.dataclasses module gpaw.new.rttddft.history module gpaw.new.rttddft.td_algorithm module gpaw.new.spinspiral module gpaw.nlopt module gpaw.occupations module gpaw.pipekmezey module gpaw.point_groups module gpaw.response.bse module gpaw.response.frequencies module gpaw.response.g0w0 module gpaw.response.mft module gpaw.response.qeh module gpaw.response.site_data module gpaw.solvation module gpaw.solvation.sjm module gpaw.tddft module gpaw.tetrahedron module gpaw.unfold module gpaw.utilities module gpaw.utilities.dipole module gpaw.utilities.ekin module gpaw.wannier90 module gpaw.xc.qna module gpaw.zero_field_splitting module GPAW_DEBUG GPAW_MPI_OPTIONS GPAW_SETUP_PATH, [1], [2], [3], [4], [5] gpw_files() (in module gpaw.test.conftest) gradient_operator() (gpaw.core.UGDesc method) GridDescriptor (class in gpaw.old.grid_descriptor) griditer() (gpaw.lfc.LocalizedFunctionsCollection method) group_check() (gpaw.new.symmetry.Symmetries method) gs_adapter() (gpaw.new.ase_interface.ASECalculator method)

H

H Hamiltonian (class in gpaw.old.hamiltonian) hamiltonian (gpaw.new.ase_interface.ASECalculator property) has_inversion (gpaw.new.symmetry.Symmetries property) has_wave_functions() (gpaw.new.ibzwfs.IBZWaveFunctions method) have_fftw() (in module gpaw.fftw)

He Hf Hg Ho Hubbard hyperfine_parameters() (in module gpaw.hyperfine)

I

I IBZ (class in gpaw.new.brillouin) ibz2bz() (gpaw.old.wavefunctions.fd.FDWaveFunctions method) IBZWaveFunctions (class in gpaw.new.ibzwfs) icalculate() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) iconverge() (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.calculation.DFTCalculation method) ifft() (gpaw.core.PWArray method) (gpaw.fftw.NumpyFFTPlans method) ignored_changes (gpaw.calculator.GPAW attribute) implemented_properties (gpaw.calculator.GPAW attribute) (gpaw.cdft.cdft.CDFT attribute) (gpaw.new.ase_interface.ASECalculator attribute) In in_tmp_dir() (in module gpaw.test.conftest) indices() (gpaw.core.PWDesc method) initial_wannier() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) initialize() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) initialize_directly_from_arrays() (gpaw.old.density.Density method) initialize_from_atomic_densities() (gpaw.old.density.Density method) initialize_from_lcao_coefficients() (gpaw.old.wavefunctions.pw.PWWaveFunctions method) initialize_from_other_density() (gpaw.old.density.Density method) initialize_from_wavefunctions() (gpaw.old.density.Density method) initialize_positions() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method)

initialize_wave_functions_from_lcao() (gpaw.old.wavefunctions.lcao.LCAOWaveFunctions method) initialize_wave_functions_from_restart_file() (gpaw.old.wavefunctions.lcao.LCAOWaveFunctions method) initialized (gpaw.new.ase_interface.ASECalculator property) integrate() (gpaw.core.arrays.XArray method) (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) (gpaw.lfc.LocalizedFunctionsCollection method) (gpaw.old.grid_descriptor.GridDescriptor method) integrate2() (gpaw.lfc.BasisFunctions method) interpolate() (gpaw.core.arrays.XArray method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) interpolate_grid_points() (gpaw.old.grid_descriptor.GridDescriptor method) inv() (gpaw.core.matrix.Matrix method) invcholesky() (gpaw.core.matrix.Matrix method) ipropagate() (gpaw.new.rttddft.RTTDDFT method) Ir.9 is_distributed() (gpaw.core.matrix.Matrix method) is_hip (in module gpaw.gpu) is_my_grid_point() (gpaw.old.grid_descriptor.GridDescriptor method) isosurface() (gpaw.core.UGArray method) items() (gpaw.core.atom_arrays.AtomArrays method) itemsize (gpaw.core.PWDesc attribute) iterate() (gpaw.new.scf.SCFLoop method) (gpaw.old.eigensolvers.eigensolver.Eigensolver method) iterate2() (gpaw.poisson.FDPoissonSolver method) iterate_one_k_point() (gpaw.old.eigensolvers.eigensolver.Eigensolver method)

J

Jellium (class in gpaw.jellium)

JelliumSlab (class in gpaw.jellium)

K

K keys() (gpaw.core.atom_arrays.AtomArrays method) kick() (gpaw.new.rttddft.RTTDDFT method) kicks (gpaw.new.rttddft.history.RTTDDFTHistory property) (gpaw.new.rttddft.RTTDDFTHistory property)

kinetic_energies() (gpaw.core.PWDesc method) KPoint (class in gpaw.old.kpoint) KPointDescriptor (class in gpaw.old.kpt_descriptor) Kr

L

La layout (gpaw.core.atom_centered_functions.AtomCenteredFunctions property) LCAO (class in gpaw.dft) lcao_to_grid() (gpaw.lfc.BasisFunctions method) LCAOTDDFT (class in gpaw.lcaotddft) LCAOWaveFunctions (class in gpaw.old.wavefunctions.lcao) lcm() (gpaw.new.symmetry.Symmetries method) LDA+U

Li libxc linearize_to_xc() (gpaw.calculator.GPAW method) load_supercell_matrix() (gpaw.elph.Supercell class method) LocalizedFunctionsCollection (class in gpaw.lfc) log() (gpaw.scf.SCFLoop method) LrCommunicators (class in gpaw.lrtddft2.lr_communicators) LrTDDFT2 (class in gpaw.lrtddft2) Lu

M

magmoms() (gpaw.new.calculation.DFTCalculation method) MagneticMomentWriter (class in gpaw.tddft) make_nlodata() (in module gpaw.nlopt.matrixel) make_sure_wfs_are_read_from_gpw_file() (gpaw.new.ibzwfs.IBZWaveFunctions method) map() (gpaw.spline.Spline method) map_indices() (gpaw.core.PWDesc method) marzari_vanderbilt() (in module gpaw.occupations) Matrix (class in gpaw.core.matrix) matrix (gpaw.core.arrays.XArray property) (gpaw.core.atom_arrays.AtomArrays property) (gpaw.core.PWArray property) matrix() (gpaw.core.matrix.MatrixDistribution method) matrix_elements() (gpaw.core.arrays.XArray method) MatrixDistribution (class in gpaw.core.matrix) max() (gpaw.mpi._Communicator method) maximize_site_magnetization() (in module gpaw.response.site_data) MaxIter (class in gpaw.convergence_criteria) methfessel_paxton() (in module gpaw.occupations) Mg.2 min() (gpaw.mpi._Communicator method) minimal_uniform_grid() (gpaw.core.PWDesc method) MinIter (class in gpaw.convergence_criteria) Mixer (class in gpaw.dft) mmm() (in module gpaw.utilities.blas) Mn.7 Mo.6 Mode (class in gpaw.dft) mode (gpaw.new.ibzwfs.IBZWaveFunctions property) module gpaw.ase_plugin gpaw.berryphase gpaw.calculator gpaw.cdft gpaw.core gpaw.core.matrix gpaw.doctools.aamath gpaw.dos gpaw.elf gpaw.external gpaw.fftw gpaw.gpu gpaw.gpu.cpupy gpaw.gpu.cpupyx gpaw.hyperfine gpaw.lcao.scissors gpaw.new.rttddft gpaw.new.rttddft.dataclasses gpaw.new.rttddft.history gpaw.new.rttddft.td_algorithm gpaw.new.spinspiral gpaw.nlopt gpaw.occupations gpaw.pipekmezey gpaw.point_groups gpaw.response.bse gpaw.response.frequencies gpaw.response.g0w0 gpaw.response.mft gpaw.response.qeh gpaw.response.site_data gpaw.solvation gpaw.solvation.sjm gpaw.tddft gpaw.tetrahedron gpaw.unfold gpaw.utilities gpaw.utilities.dipole gpaw.utilities.ekin gpaw.wannier90 gpaw.xc.qna gpaw.zero_field_splitting

moment() (gpaw.core.PWArray method) (gpaw.core.UGArray method) MonkhorstPack (class in gpaw.dft) MonkhorstPackKPoints (class in gpaw.new.brillouin) morph() (gpaw.core.PWArray method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) move() (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.new.density.Density method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.pot_calc.PotentialCalculator method) (gpaw.new.potential.Potential method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) move_atoms() (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.calculation.DFTCalculation method) (gpaw.new.extensions.Extension method) move_wave_functions() (in module gpaw.new.pwfd.move_wfs) moved() (gpaw.core.atom_arrays.AtomArrays method) multiply() (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) multiply_by_eikr() (gpaw.core.UGArray method) my_row_range() (gpaw.core.matrix.MatrixDistribution method) my_slice() (gpaw.core.atom_arrays.AtomArrays method)

N

N Na.1 nabla() (in module gpaw.sphere.gaunt) name (gpaw.new.ase_interface.ASECalculator attribute) (gpaw.new.extensions.Extension attribute) name() (gpaw.mpi._Communicator method) Nb.5 nct_R (gpaw.new.density.Density property) Nd Ne new() (gpaw.calculator.GPAW method) (gpaw.core.arrays.XArray method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.atom_arrays.AtomArraysLayout method) (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) (gpaw.core.PWArray method) (gpaw.core.PWDesc method) (gpaw.core.UGArray method) (gpaw.core.UGDesc method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.calculation.DFTCalculation method) (gpaw.new.density.Density method)

new_communicator() (gpaw.mpi._Communicator method) new_descriptor() (gpaw.old.grid_descriptor.GridDescriptor method) Ni.10 niter (gpaw.new.rttddft.history.RTTDDFTHistory property) (gpaw.new.rttddft.RTTDDFTHistory property) non_self_consistent_eigenvalues() (in module gpaw.hybrids.eigenvalues) non_self_consistent_energy() (in module gpaw.hybrids.energy) non_self_consistent_scissors_shift() (in module gpaw.lcao.scissors) NonLinearFrequencyDescriptor (class in gpaw.response.frequencies) NonSelfConsistentHybridXCCalculator (class in gpaw.hybrids) norm2() (gpaw.core.arrays.XArray method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) normalize() (gpaw.new.density.Density method) (gpaw.old.density.Density method) normalize_density() (gpaw.new.ibzwfs.IBZWaveFunctions method) number_of_occupied_bands() (gpaw.new.ibzwfs.IBZWaveFunctions method) NumpyFFTPlan (class in gpaw.fftw) NumpyFFTPlans (class in gpaw.fftw)

O

O occupation_numbers() (gpaw.spinorbit.BZWaveFunctions method) (in module gpaw.occupations) OccupationNumberCalculator (class in gpaw.occupations) Occupations (class in gpaw.dft)

occupations() (gpaw.new.ase_interface.ASECalculator method) OFDFT old (gpaw.new.ase_interface.ASECalculator attribute) orthonormalize() (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) Os.8

P

P P_ani (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions property) ParallelLayout (class in gpaw.occupations) Parameters (class in gpaw.dft) parameters (gpaw.new.ase_interface.ASECalculator property) parse() (in module gpaw.io.log_file_reader) parse_file() (in module gpaw.io.log_file_reader) paste() (gpaw.core.PWDesc method) Pb Pd.10 pdos_weights() (gpaw.spinorbit.BZWaveFunctions method) (gpaw.spinorbit.WaveFunction method) phase_factor_cd (gpaw.core.UGDesc property) photoabsorption_spectrum() (in module gpaw.tddft) plane_wave() (gpaw.old.grid_descriptor.GridDescriptor method) plot_potentials (class in gpaw.defects.electrostatics) plot_raman() (gpaw.elph.RamanData class method) plot_spectral_function() (in module gpaw.unfold) Pm PointChargePotential (class in gpaw.external) PointGroup (class in gpaw.point_groups) PoissonSolver (class in gpaw.dft) post_scf_convergence() (gpaw.new.extensions.Extension method) Potential (class in gpaw.new.potential)

PotentialCalculator (class in gpaw.new.pot_calc) PotentialCollection (class in gpaw.external) Pr prepare_mom_calculation() (in module gpaw.mom) print_memory_estimate() (gpaw.calculator.GPAW method) product() (gpaw.mpi._Communicator method) Projections (class in gpaw.old.projections) propagate() (gpaw.new.rttddft.history.RTTDDFTHistory method) (gpaw.new.rttddft.RTTDDFTHistory method) (gpaw.new.rttddft.td_algorithm.ECNAlgorithm method) (gpaw.new.rttddft.td_algorithm.SICNAlgorithm method) (gpaw.new.rttddft.td_algorithm.TDAlgorithm method) propagate_wfs() (gpaw.new.rttddft.td_algorithm.TDAlgorithm method) prune_symmetries_atoms() (gpaw.symmetry.Symmetry method) PS2AE (class in gpaw.utilities.ps2ae) Pt.10 pt_aiX (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions property) PW (class in gpaw.dft) (class in gpaw.old.wavefunctions.pw) PWArray (class in gpaw.core) PWDesc (class in gpaw.core) PWFDWaveFunctions (class in gpaw.new.pwfd.wave_functions) PWWaveFunctions (class in gpaw.old.wavefunctions.pw) python:PYTHON_COLORS PYTHONPATH

Q

QNA (class in gpaw.xc.qna)

R

RamanData (class in gpaw.elph) random_wave_functions() (gpaw.old.wavefunctions.fd.FDWaveFunctions method) randomize() (gpaw.core.PWArray method) (gpaw.core.UGArray method) ranks() (gpaw.new.brillouin.IBZ method) ranks_from_fractional_positions() (gpaw.core.UGDesc method) raw_dos() (gpaw.dos.DOSCalculator method) raw_pdos() (gpaw.dos.DOSCalculator method) Rb Re read() (gpaw.calculator.GPAW method) (gpaw.lrtddft2.LrTDDFT2 method) read_gpaw_log() (in module gpaw.ase_plugin) receive() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) (in module gpaw.mpi) reciprocal_vectors() (gpaw.core.PWDesc method) redist() (gpaw.core.arrays.XArray method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) (gpaw.core.UGArray method) (gpaw.new.density.Density method) (gpaw.new.potential.Potential method) (gpaw.old.projections.Projections method)

reduce() (gpaw.new.brillouin.BZPoints method) (gpaw.symmetry.Symmetry method) refine() (gpaw.old.grid_descriptor.GridDescriptor method) register_kick() (gpaw.new.rttddft.history.RTTDDFTHistory method) (gpaw.new.rttddft.RTTDDFTHistory method) reset() (gpaw.calculator.GPAW method) resonant_raman_water resonant_term() (gpaw.elph.ResonantRamanCalculator class method) ResonantRamanCalculator (class in gpaw.elph) RestartFileWriter (class in gpaw.tddft) restrict() (gpaw.new.pot_calc.PotentialCalculator method) results (gpaw.new.ase_interface.ASECalculator property) Rh.9 rk() (in module gpaw.utilities.blas) Rn rows (gpaw.core.matrix.MatrixDistribution attribute) RTTDDFT (class in gpaw.new.rttddft) RTTDDFTHistory (class in gpaw.new.rttddft) (class in gpaw.new.rttddft.history) RTTDDFTKick (class in gpaw.new.rttddft.dataclasses) RTTDDFTState (class in gpaw.new.rttddft.dataclasses) Ru.8 run() (gpaw.elph.DisplacementRunner method)

S

S sanity_check() (gpaw.core.arrays.XArray method) (gpaw.core.PWArray method) Sb Sc scaled() (gpaw.core.UGArray method) scatter() (gpaw.core.matrix.Matrix static method) (gpaw.mpi._Communicator method) scatter_everything_from() (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.PWArray method) scatter_from() (gpaw.core.arrays.XArray method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.matrix.Matrix method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) scatter_from_all() (gpaw.core.PWArray method) SCFLoop (class in gpaw.new.scf) (class in gpaw.scf) score() (in module gpaw.benchmark.performance_index) Se second_derivative() (gpaw.lfc.LocalizedFunctionsCollection method) send() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) (in module gpaw.mpi) set() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) set_basis_info() (gpaw.elph.Supercell method) set_communicator() (gpaw.old.kpt_descriptor.KPointDescriptor method) set_grid_descriptor() (gpaw.jellium.Jellium method) set_label() (gpaw.calculator.GPAW method) set_positions() (gpaw.calculator.GPAW method) (gpaw.lfc.BasisFunctions method) (gpaw.lfc.LocalizedFunctionsCollection method) set_symmetry() (gpaw.old.kpt_descriptor.KPointDescriptor method) (gpaw.setup.Setups method) Setup (class in gpaw.setup) Setups (class in gpaw.setup) setups (gpaw.new.ase_interface.ASECalculator property) shape (gpaw.core.matrix.MatrixDistribution attribute) Si

SICNAlgorithm (class in gpaw.new.rttddft.td_algorithm) simple (gpaw.core.matrix.MatrixDistribution attribute) size (gpaw.core.UGDesc property) sizes() (gpaw.core.atom_arrays.AtomArraysLayout method) SJM (class in gpaw.solvation.sjm) SJMPower12Potential (class in gpaw.solvation.sjm) Sm Sn soc_eigenstates() (in module gpaw.spinorbit) SolvationGPAW (class in gpaw.solvation.calculator) spin_projections() (gpaw.spinorbit.BZWaveFunctions method) SpinDirectionConstraint (class in gpaw.new.constraints) Spline (class in gpaw.spline) spos_ac (gpaw.new.ase_interface.ASECalculator property) Sr state (gpaw.new.calculation.DFTCalculation property) StepPotentialz (class in gpaw.external) stress_contribution() (gpaw.core.atom_centered_functions.AtomCenteredFunctions method) (gpaw.new.extensions.Extension method) subspace_diagonalize() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) (gpaw.old.eigensolvers.eigensolver.Eigensolver method) subspace_eigenvalues() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) sum() (gpaw.mpi._Communicator method) summary() (gpaw.new.brillouin.IBZ method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.symmetry.Symmetries method) (gpaw.xc.functional.XCFunctional method) Supercell (class in gpaw.elph) Symmetries (class in gpaw.new.symmetry) symmetrize() (gpaw.core.UGArray method) (gpaw.new.density.Density method) (gpaw.symmetry.Symmetry method) symmetrize_forces() (gpaw.new.symmetry.Symmetries method) (gpaw.symmetry.Symmetry method) symmetrize_positions() (gpaw.symmetry.Symmetry method) symmetrize_wavefunction() (gpaw.symmetry.Symmetry method) Symmetry (class in gpaw.symmetry) symmetry (gpaw.new.ase_interface.ASECalculator property) SymmetryChecker (class in gpaw.point_groups) symmorphic (gpaw.new.symmetry.Symmetries property)

T

Ta.5 tauct_R (gpaw.new.density.Density property) Tb TDAlgorithm (class in gpaw.new.rttddft.td_algorithm) TDAlgorithmLike (class in gpaw.new.rttddft.history) TDDFT (class in gpaw.tddft) Te.16 test test() (gpaw.mpi._Communicator method) testall() (gpaw.mpi._Communicator method) TetrahedronMethod (class in gpaw.tetrahedron) Ti time (gpaw.new.rttddft.history.RTTDDFTHistory property) (gpaw.new.rttddft.RTTDDFT property) (gpaw.new.rttddft.RTTDDFTHistory property) Tl Tm to_complex() (gpaw.core.UGArray method) to_cpu() (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.matrix.Matrix method) to_dtype() (gpaw.core.matrix.Matrix method) to_full() (gpaw.core.atom_arrays.AtomArrays method) to_lower_triangle() (gpaw.core.atom_arrays.AtomArrays method) to_pbc_grid() (gpaw.core.PWArray method) (gpaw.core.UGArray method)

to_uniform_grid_wave_functions() (gpaw.new.pwfd.wave_functions.PWFDWaveFunctions method) to_xp() (gpaw.core.arrays.XArray method) (gpaw.core.atom_arrays.AtomArrays method) (gpaw.core.matrix.Matrix method) (gpaw.core.matrix.MatrixDistribution method) todict() (gpaw.calculator.GPAW method) (gpaw.dft.Parameters method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.rttddft.td_algorithm.ECNAlgorithm method) (gpaw.new.rttddft.td_algorithm.SICNAlgorithm method) (gpaw.new.rttddft.td_algorithm.TDAlgorithm method) (gpaw.xc.functional.XCFunctional method) (gpaw.xc.gga.GGA method) (gpaw.xc.qna.QNA method) tostring() (gpaw.xc.functional.XCFunctional method) trace_inner_product() (gpaw.core.arrays.XArray method) (gpaw.core.PWArray method) (gpaw.core.UGArray method) transform() (gpaw.core.PWArray method) (gpaw.spinorbit.WaveFunction method) transform_wave_function() (gpaw.old.kpt_descriptor.KPointDescriptor method) transformer() (gpaw.core.UGDesc method) translate_ranks() (gpaw.mpi._Communicator method) tril2full() (gpaw.core.matrix.Matrix method) truncated_coulomb() (in module gpaw.new.pw.hybrids)

U

UGArray (class in gpaw.core) UGDesc (class in gpaw.core) Unfold (class in gpaw.unfold) update() (gpaw.new.density.Density method) (gpaw.old.hamiltonian.Hamiltonian method) update1() (gpaw.new.extensions.Extension method)

update1pw() (gpaw.new.extensions.Extension method) update2() (gpaw.new.extensions.Extension method) update_ked() (gpaw.new.density.Density method) update_non_local_hamiltonian() (gpaw.new.extensions.Extension method) update_potential() (gpaw.new.extensions.Extension method) update_time_dependent_operators() (gpaw.new.rttddft.td_algorithm.TDAlgorithm method)

V

V.5 vacuum_level() (gpaw.new.calculation.DFTCalculation method)

values() (gpaw.core.atom_arrays.AtomArrays method) Vector (in module gpaw.typing)

W

W.6 wait() (gpaw.mpi._Communicator method) waitall() (gpaw.mpi._Communicator method) wannier_matrix() (gpaw.old.grid_descriptor.GridDescriptor method) wave_function() (gpaw.new.calculation.DFTCalculation method) wave_functions() (gpaw.new.calculation.DFTCalculation method) WaveFunction (class in gpaw.spinorbit) WaveFunctions (class in gpaw.old.wavefunctions.base) weights() (gpaw.old.eigensolvers.eigensolver.Eigensolver method) wfs (gpaw.new.ase_interface.ASECalculator property) where_is_q() (gpaw.old.kpt_descriptor.KPointDescriptor method) who_has() (gpaw.old.band_descriptor.BandDescriptor method) (gpaw.old.kpt_descriptor.KPointDescriptor method) with_atom_maps() (gpaw.new.symmetry.Symmetries method)

WorkFunction (class in gpaw.convergence_criteria) workfunctions() (gpaw.new.calculation.DFTCalculation method) world (gpaw.new.ase_interface.ASECalculator property) write() (gpaw.calculator.GPAW method) (gpaw.new.ase_interface.ASECalculator method) (gpaw.new.ibzwfs.IBZWaveFunctions method) (gpaw.new.rttddft.RTTDDFT method) write_converged() (gpaw.new.calculation.DFTCalculation method) write_gpw_file() (gpaw.new.calculation.DFTCalculation method) write_info() (gpaw.lrtddft2.LrTDDFT2 method) write_summary() (gpaw.new.ibzwfs.IBZWaveFunctions method) write_to_gpw() (gpaw.new.density.Density method) (gpaw.new.potential.Potential method) WSL

X

XArray (class in gpaw.core.arrays) XC (class in gpaw.dft) XC() (in module gpaw.xc) XCFunctional (class in gpaw.xc.functional)

Xe xp (gpaw.xc.functional.XCFunctional attribute) xy() (gpaw.core.UGArray method) xyz() (gpaw.core.UGDesc method)

Y

Y

Yb

Z

zero_pad() (gpaw.old.grid_descriptor.GridDescriptor method) zero_padded_iter() (gpaw.new.ibzwfs.IBZWaveFunctions method) zeros() (gpaw.core.atom_arrays.AtomArraysLayout method) (gpaw.old.band_descriptor.BandDescriptor method) (gpaw.old.grid_descriptor.GridDescriptor method)

zfs() (in module gpaw.zero_field_splitting) Zn Zr